Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09/l1.exe /local/Gau-17817.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian/g09/l1.exe PID= 17818. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 22-May-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=AB24.chk Default route: MaxDisk=100GB -------------------------------------------------------------- # opt freq rwb97xd/6-31++g(d,p) scrf=(cpcm,solvent=chloroform) -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-58,116=1/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-58,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- AB24 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25638 0.6318 -0.75109 O 0.02542 -0.424 -1.32244 C -1.68234 1.21434 -0.89091 H -1.89669 1.26663 -1.96382 C -2.68231 0.27826 -0.23771 C -3.31038 -0.71887 -0.98079 C -2.95956 0.38429 1.1239 C -4.19526 -1.60313 -0.37286 H -3.10543 -0.8048 -2.04292 C -3.84486 -0.49756 1.73361 H -2.4857 1.16933 1.70244 C -4.46482 -1.49531 0.98761 H -4.67977 -2.37258 -0.96401 H -4.05326 -0.40276 2.79382 H -5.15802 -2.18095 1.46225 O -1.73801 2.51159 -0.34256 H -0.87137 2.63771 0.0706 O 0.52624 1.331 -0.0255 H 1.85672 0.72032 0.07693 C 2.99077 -0.95022 -0.46501 C 3.84102 0.82217 0.8082 C 4.20438 -1.60887 -0.41328 H 2.10488 -1.31383 -0.97412 C 5.07627 0.21328 0.89373 H 3.6188 1.77831 1.26295 C 5.25811 -1.01923 0.27427 H 4.31668 -2.56574 -0.90428 H 5.87818 0.69667 1.43458 H 6.21884 -1.51676 0.32885 N 2.84273 0.23346 0.14038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2331 estimate D2E/DX2 ! ! R2 R(1,3) 1.5467 estimate D2E/DX2 ! ! R3 R(1,18) 1.2759 estimate D2E/DX2 ! ! R4 R(3,4) 1.0954 estimate D2E/DX2 ! ! R5 R(3,5) 1.5175 estimate D2E/DX2 ! ! R6 R(3,16) 1.4095 estimate D2E/DX2 ! ! R7 R(5,6) 1.3932 estimate D2E/DX2 ! ! R8 R(5,7) 1.3936 estimate D2E/DX2 ! ! R9 R(6,8) 1.3909 estimate D2E/DX2 ! ! R10 R(6,9) 1.0851 estimate D2E/DX2 ! ! R11 R(7,10) 1.3904 estimate D2E/DX2 ! ! R12 R(7,11) 1.0842 estimate D2E/DX2 ! ! R13 R(8,12) 1.3911 estimate D2E/DX2 ! ! R14 R(8,13) 1.0846 estimate D2E/DX2 ! ! R15 R(10,12) 1.3915 estimate D2E/DX2 ! ! R16 R(10,14) 1.0847 estimate D2E/DX2 ! ! R17 R(12,15) 1.0844 estimate D2E/DX2 ! ! R18 R(16,17) 0.9683 estimate D2E/DX2 ! ! R19 R(18,19) 1.4675 estimate D2E/DX2 ! ! R20 R(19,30) 1.1015 estimate D2E/DX2 ! ! R21 R(20,22) 1.3818 estimate D2E/DX2 ! ! R22 R(20,23) 1.0845 estimate D2E/DX2 ! ! R23 R(20,30) 1.3377 estimate D2E/DX2 ! ! R24 R(21,24) 1.3798 estimate D2E/DX2 ! ! R25 R(21,25) 1.0819 estimate D2E/DX2 ! ! R26 R(21,30) 1.3376 estimate D2E/DX2 ! ! R27 R(22,26) 1.3895 estimate D2E/DX2 ! ! R28 R(22,27) 1.0813 estimate D2E/DX2 ! ! R29 R(24,26) 1.3914 estimate D2E/DX2 ! ! R30 R(24,28) 1.0813 estimate D2E/DX2 ! ! R31 R(26,29) 1.0833 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.4246 estimate D2E/DX2 ! ! A2 A(2,1,18) 126.3377 estimate D2E/DX2 ! ! A3 A(3,1,18) 114.2377 estimate D2E/DX2 ! ! A4 A(1,3,4) 106.6747 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.6501 estimate D2E/DX2 ! ! A6 A(1,3,16) 110.3583 estimate D2E/DX2 ! ! A7 A(4,3,5) 108.7912 estimate D2E/DX2 ! ! A8 A(4,3,16) 109.2324 estimate D2E/DX2 ! ! A9 A(5,3,16) 111.9776 estimate D2E/DX2 ! ! A10 A(3,5,6) 120.5959 estimate D2E/DX2 ! ! A11 A(3,5,7) 120.3134 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.0715 estimate D2E/DX2 ! ! A13 A(5,6,8) 120.5785 estimate D2E/DX2 ! ! A14 A(5,6,9) 119.5777 estimate D2E/DX2 ! ! A15 A(8,6,9) 119.8438 estimate D2E/DX2 ! ! A16 A(5,7,10) 120.456 estimate D2E/DX2 ! ! A17 A(5,7,11) 119.3071 estimate D2E/DX2 ! ! A18 A(10,7,11) 120.2336 estimate D2E/DX2 ! ! A19 A(6,8,12) 120.0976 estimate D2E/DX2 ! ! A20 A(6,8,13) 119.8039 estimate D2E/DX2 ! ! A21 A(12,8,13) 120.0972 estimate D2E/DX2 ! ! A22 A(7,10,12) 120.2225 estimate D2E/DX2 ! ! A23 A(7,10,14) 119.7054 estimate D2E/DX2 ! ! A24 A(12,10,14) 120.0718 estimate D2E/DX2 ! ! A25 A(8,12,10) 119.5726 estimate D2E/DX2 ! ! A26 A(8,12,15) 120.1943 estimate D2E/DX2 ! ! A27 A(10,12,15) 120.2322 estimate D2E/DX2 ! ! A28 A(3,16,17) 104.5084 estimate D2E/DX2 ! ! A29 A(1,18,19) 111.5781 estimate D2E/DX2 ! ! A30 A(22,20,23) 125.112 estimate D2E/DX2 ! ! A31 A(22,20,30) 120.1344 estimate D2E/DX2 ! ! A32 A(23,20,30) 114.7534 estimate D2E/DX2 ! ! A33 A(24,21,25) 123.2186 estimate D2E/DX2 ! ! A34 A(24,21,30) 120.3231 estimate D2E/DX2 ! ! A35 A(25,21,30) 116.4583 estimate D2E/DX2 ! ! A36 A(20,22,26) 118.8352 estimate D2E/DX2 ! ! A37 A(20,22,27) 119.7369 estimate D2E/DX2 ! ! A38 A(26,22,27) 121.4279 estimate D2E/DX2 ! ! A39 A(21,24,26) 118.7048 estimate D2E/DX2 ! ! A40 A(21,24,28) 119.8439 estimate D2E/DX2 ! ! A41 A(26,24,28) 121.4513 estimate D2E/DX2 ! ! A42 A(22,26,24) 119.808 estimate D2E/DX2 ! ! A43 A(22,26,29) 120.1709 estimate D2E/DX2 ! ! A44 A(24,26,29) 120.0211 estimate D2E/DX2 ! ! A45 A(19,30,20) 117.6518 estimate D2E/DX2 ! ! A46 A(19,30,21) 120.1535 estimate D2E/DX2 ! ! A47 A(20,30,21) 122.1944 estimate D2E/DX2 ! ! A48 L(18,19,30,20,-1) 178.2573 estimate D2E/DX2 ! ! A49 L(18,19,30,20,-2) 180.4869 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -52.3888 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 65.2572 estimate D2E/DX2 ! ! D3 D(2,1,3,16) -170.9383 estimate D2E/DX2 ! ! D4 D(18,1,3,4) 127.6128 estimate D2E/DX2 ! ! D5 D(18,1,3,5) -114.7412 estimate D2E/DX2 ! ! D6 D(18,1,3,16) 9.0633 estimate D2E/DX2 ! ! D7 D(2,1,18,19) -0.4977 estimate D2E/DX2 ! ! D8 D(3,1,18,19) 179.5006 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -91.6343 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 86.758 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 24.6822 estimate D2E/DX2 ! ! D12 D(4,3,5,7) -156.9254 estimate D2E/DX2 ! ! D13 D(16,3,5,6) 145.5148 estimate D2E/DX2 ! ! D14 D(16,3,5,7) -36.0929 estimate D2E/DX2 ! ! D15 D(1,3,16,17) -6.5103 estimate D2E/DX2 ! ! D16 D(4,3,16,17) -123.4853 estimate D2E/DX2 ! ! D17 D(5,3,16,17) 115.9381 estimate D2E/DX2 ! ! D18 D(3,5,6,8) 177.9823 estimate D2E/DX2 ! ! D19 D(3,5,6,9) -1.9841 estimate D2E/DX2 ! ! D20 D(7,5,6,8) -0.4298 estimate D2E/DX2 ! ! D21 D(7,5,6,9) 179.6038 estimate D2E/DX2 ! ! D22 D(3,5,7,10) -178.0573 estimate D2E/DX2 ! ! D23 D(3,5,7,11) 2.6046 estimate D2E/DX2 ! ! D24 D(6,5,7,10) 0.3594 estimate D2E/DX2 ! ! D25 D(6,5,7,11) -178.9787 estimate D2E/DX2 ! ! D26 D(5,6,8,12) 0.2214 estimate D2E/DX2 ! ! D27 D(5,6,8,13) 179.7948 estimate D2E/DX2 ! ! D28 D(9,6,8,12) -179.8123 estimate D2E/DX2 ! ! D29 D(9,6,8,13) -0.2389 estimate D2E/DX2 ! ! D30 D(5,7,10,12) -0.081 estimate D2E/DX2 ! ! D31 D(5,7,10,14) -179.8831 estimate D2E/DX2 ! ! D32 D(11,7,10,12) 179.251 estimate D2E/DX2 ! ! D33 D(11,7,10,14) -0.5511 estimate D2E/DX2 ! ! D34 D(6,8,12,10) 0.0623 estimate D2E/DX2 ! ! D35 D(6,8,12,15) 179.7118 estimate D2E/DX2 ! ! D36 D(13,8,12,10) -179.5098 estimate D2E/DX2 ! ! D37 D(13,8,12,15) 0.1397 estimate D2E/DX2 ! ! D38 D(7,10,12,8) -0.132 estimate D2E/DX2 ! ! D39 D(7,10,12,15) -179.7813 estimate D2E/DX2 ! ! D40 D(14,10,12,8) 179.6694 estimate D2E/DX2 ! ! D41 D(14,10,12,15) 0.02 estimate D2E/DX2 ! ! D42 D(1,18,30,20) -3.1357 estimate D2E/DX2 ! ! D43 D(1,18,30,21) 177.2444 estimate D2E/DX2 ! ! D44 D(23,20,22,26) 179.7743 estimate D2E/DX2 ! ! D45 D(23,20,22,27) -0.221 estimate D2E/DX2 ! ! D46 D(30,20,22,26) -0.0513 estimate D2E/DX2 ! ! D47 D(30,20,22,27) 179.9533 estimate D2E/DX2 ! ! D48 D(22,20,30,19) -179.7373 estimate D2E/DX2 ! ! D49 D(22,20,30,21) 0.0625 estimate D2E/DX2 ! ! D50 D(23,20,30,19) 0.4198 estimate D2E/DX2 ! ! D51 D(23,20,30,21) -179.7805 estimate D2E/DX2 ! ! D52 D(25,21,24,26) 179.8972 estimate D2E/DX2 ! ! D53 D(25,21,24,28) -0.1341 estimate D2E/DX2 ! ! D54 D(30,21,24,26) -0.041 estimate D2E/DX2 ! ! D55 D(30,21,24,28) 179.9277 estimate D2E/DX2 ! ! D56 D(24,21,30,19) 179.7796 estimate D2E/DX2 ! ! D57 D(24,21,30,20) -0.0153 estimate D2E/DX2 ! ! D58 D(25,21,30,19) -0.1628 estimate D2E/DX2 ! ! D59 D(25,21,30,20) -179.9576 estimate D2E/DX2 ! ! D60 D(20,22,26,24) -0.0045 estimate D2E/DX2 ! ! D61 D(20,22,26,29) 179.9785 estimate D2E/DX2 ! ! D62 D(27,22,26,24) 179.9907 estimate D2E/DX2 ! ! D63 D(27,22,26,29) -0.0262 estimate D2E/DX2 ! ! D64 D(21,24,26,22) 0.0498 estimate D2E/DX2 ! ! D65 D(21,24,26,29) -179.9333 estimate D2E/DX2 ! ! D66 D(28,24,26,22) -179.9183 estimate D2E/DX2 ! ! D67 D(28,24,26,29) 0.0986 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 157 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256379 0.631795 -0.751088 2 8 0 0.025416 -0.423999 -1.322444 3 6 0 -1.682340 1.214336 -0.890907 4 1 0 -1.896687 1.266629 -1.963816 5 6 0 -2.682310 0.278257 -0.237705 6 6 0 -3.310378 -0.718872 -0.980786 7 6 0 -2.959563 0.384285 1.123903 8 6 0 -4.195255 -1.603125 -0.372860 9 1 0 -3.105435 -0.804800 -2.042917 10 6 0 -3.844859 -0.497558 1.733605 11 1 0 -2.485703 1.169325 1.702441 12 6 0 -4.464821 -1.495314 0.987607 13 1 0 -4.679774 -2.372575 -0.964005 14 1 0 -4.053255 -0.402759 2.793823 15 1 0 -5.158020 -2.180950 1.462245 16 8 0 -1.738011 2.511588 -0.342557 17 1 0 -0.871367 2.637714 0.070604 18 8 0 0.526241 1.330996 -0.025499 19 1 0 1.856721 0.720318 0.076932 20 6 0 2.990765 -0.950219 -0.465007 21 6 0 3.841021 0.822165 0.808197 22 6 0 4.204379 -1.608874 -0.413284 23 1 0 2.104880 -1.313833 -0.974123 24 6 0 5.076275 0.213280 0.893732 25 1 0 3.618799 1.778313 1.262948 26 6 0 5.258112 -1.019233 0.274273 27 1 0 4.316682 -2.565744 -0.904283 28 1 0 5.878179 0.696672 1.434581 29 1 0 6.218839 -1.516763 0.328848 30 7 0 2.842729 0.233463 0.140376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.233109 0.000000 3 C 1.546696 2.405576 0.000000 4 H 2.136430 2.638951 1.095360 0.000000 5 C 2.504734 3.000267 1.517517 2.138584 0.000000 6 C 3.347234 3.366185 2.529008 2.628133 1.393164 7 C 3.299099 3.943100 2.525815 3.382639 1.393588 8 C 4.544521 4.483984 3.810669 4.006251 2.418030 9 H 3.442346 3.235169 2.725663 2.399614 2.147286 10 C 4.508473 4.931924 3.807247 4.536370 2.416500 11 H 3.358367 4.241972 2.715303 3.714546 2.144020 12 C 5.025797 5.162003 4.314304 4.789002 2.797193 13 H 5.351448 5.105315 4.675028 4.689243 3.397688 14 H 5.296505 5.794796 4.670489 5.483865 3.396091 15 H 6.069305 6.140796 5.398670 5.853203 3.881581 16 O 2.428117 3.561955 1.409486 2.050264 2.427027 17 H 2.253242 3.481219 1.899522 2.658951 2.990252 18 O 1.275874 2.238951 2.374946 3.103513 3.383503 19 H 2.271265 2.573207 3.702124 4.307108 4.571347 20 C 3.623335 3.131358 5.167649 5.572076 5.809010 21 C 4.388200 4.544381 5.792087 6.387715 6.628996 22 C 5.003306 4.437818 6.546151 6.920670 7.142729 23 H 3.067696 2.288515 4.554295 4.863210 5.098456 24 C 5.596230 5.552363 7.061581 7.609029 7.840919 25 H 4.515291 4.944374 5.749716 6.410492 6.648767 26 C 5.846954 5.503173 7.383519 7.837433 8.062004 27 H 5.582169 4.814239 7.090659 7.376696 7.584099 28 H 6.512615 6.565967 7.926999 8.504263 8.732330 29 H 6.907316 6.502260 8.448392 8.880616 9.097996 30 N 3.249284 3.241813 4.743617 5.287449 5.538141 6 7 8 9 10 6 C 0.000000 7 C 2.402029 0.000000 8 C 1.390858 2.777955 0.000000 9 H 1.085130 3.385846 2.148050 0.000000 10 C 2.775350 1.390371 2.404631 3.860475 0.000000 11 H 3.383058 1.084222 3.862114 4.278895 2.150994 12 C 2.410430 2.411902 1.391100 3.392465 1.391540 13 H 2.147152 3.862481 1.084557 2.469922 3.389671 14 H 3.859983 2.145748 3.389531 4.945104 1.084656 15 H 3.394091 3.395308 2.151374 4.288712 2.152170 16 O 3.649047 2.857991 4.792685 3.969824 4.219504 17 H 4.280288 3.247760 5.406441 4.616160 4.630028 18 O 4.453558 3.790543 5.569762 4.671260 5.054164 19 H 5.467078 4.940208 6.498239 5.607382 6.061007 20 C 6.326449 6.301741 7.216208 6.298778 7.194759 21 C 7.531120 6.821976 8.476949 7.683041 7.853076 22 C 7.588527 7.593266 8.399733 7.532305 8.404427 23 H 5.447847 5.738807 6.335370 5.343109 6.587677 24 C 8.643996 8.040952 9.532306 8.752187 8.988732 25 H 7.699595 6.725882 8.670031 7.925689 7.817116 26 C 8.665126 8.379852 9.493464 8.681260 9.233952 27 H 7.847855 8.109251 8.582664 7.712667 8.823072 28 H 9.605589 8.848717 10.489518 9.749499 9.800667 29 H 9.651826 9.406868 10.438065 9.647499 10.212254 30 N 6.326506 5.886991 7.291755 6.420702 6.913509 11 12 13 14 15 11 H 0.000000 12 C 3.395320 0.000000 13 H 4.946609 2.150484 0.000000 14 H 2.473819 2.150693 4.288819 0.000000 15 H 4.292239 1.084391 2.480348 2.481042 0.000000 16 O 2.557876 5.025942 5.735435 4.867304 6.080599 17 H 2.724911 5.552993 6.377882 5.175404 6.597847 18 O 3.476165 5.824527 6.457540 5.650333 6.845288 19 H 4.658383 6.760196 7.305840 6.600804 7.716414 20 C 6.259553 7.615312 7.817241 7.780611 8.463551 21 C 6.399033 8.624958 9.270977 8.231813 9.509428 22 C 7.546647 8.782393 8.933908 8.940289 9.565532 23 H 5.865451 6.858738 6.866773 7.276682 7.709572 24 C 7.664956 9.693329 10.262472 9.345489 10.525984 25 H 6.150526 8.725672 9.542301 8.121642 9.630578 26 C 8.172889 9.760683 10.105763 9.665905 10.547828 27 H 8.186464 9.046539 8.998728 9.402677 9.773357 28 H 8.381508 10.582166 11.253616 10.084130 11.405225 29 H 9.212539 10.703972 11.008344 10.622289 11.452452 30 N 5.630992 7.556901 8.037359 7.416209 8.461011 16 17 18 19 20 16 O 0.000000 17 H 0.968340 0.000000 18 O 2.573162 1.915739 0.000000 19 H 4.038158 3.334503 1.467514 0.000000 20 C 5.861777 5.298699 3.386885 2.090562 0.000000 21 C 5.941715 5.103613 3.455680 2.117208 2.342078 22 C 7.231543 6.635575 4.724607 3.343194 1.381796 23 H 5.458986 5.056108 3.222904 2.303057 1.084531 24 C 7.296926 6.475327 4.774629 3.360026 2.747590 25 H 5.640102 4.724600 3.379956 2.372953 3.290158 26 C 7.860847 7.140396 5.291885 3.825499 2.385825 27 H 7.921751 7.412303 5.506749 4.220473 2.135636 28 H 8.028604 7.154331 5.583676 4.244513 3.828556 29 H 8.943705 8.221763 6.375027 4.908774 3.372186 30 N 5.138702 4.424907 2.568698 1.101483 1.337724 21 22 23 24 25 21 C 0.000000 22 C 2.744812 0.000000 23 H 3.279228 2.193054 0.000000 24 C 1.379822 2.405980 3.827551 0.000000 25 H 1.081850 3.824355 4.105826 2.170227 0.000000 26 C 2.384107 1.389519 3.404138 1.391360 3.389851 27 H 3.825803 1.081338 2.542484 3.396000 4.904565 28 H 2.134975 3.395844 4.907318 1.081312 2.510817 29 H 3.369626 2.148789 4.320136 2.148859 4.300032 30 N 1.337588 2.356870 2.044665 2.357261 2.061314 26 27 28 29 30 26 C 0.000000 27 H 2.160320 0.000000 28 H 2.162204 4.307194 0.000000 29 H 1.083287 2.497834 2.497597 0.000000 30 N 2.724197 3.331578 3.332189 3.807484 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256379 0.631795 -0.751088 2 8 0 0.025416 -0.423999 -1.322444 3 6 0 -1.682340 1.214336 -0.890907 4 1 0 -1.896687 1.266629 -1.963816 5 6 0 -2.682310 0.278257 -0.237705 6 6 0 -3.310378 -0.718872 -0.980786 7 6 0 -2.959563 0.384285 1.123903 8 6 0 -4.195255 -1.603125 -0.372860 9 1 0 -3.105435 -0.804800 -2.042917 10 6 0 -3.844859 -0.497558 1.733605 11 1 0 -2.485703 1.169325 1.702441 12 6 0 -4.464821 -1.495314 0.987607 13 1 0 -4.679774 -2.372575 -0.964005 14 1 0 -4.053255 -0.402759 2.793823 15 1 0 -5.158020 -2.180950 1.462245 16 8 0 -1.738011 2.511588 -0.342557 17 1 0 -0.871367 2.637714 0.070604 18 8 0 0.526241 1.330996 -0.025499 19 1 0 1.856721 0.720318 0.076932 20 6 0 2.990765 -0.950219 -0.465007 21 6 0 3.841021 0.822165 0.808197 22 6 0 4.204379 -1.608874 -0.413284 23 1 0 2.104880 -1.313833 -0.974123 24 6 0 5.076275 0.213280 0.893732 25 1 0 3.618799 1.778313 1.262948 26 6 0 5.258112 -1.019233 0.274273 27 1 0 4.316682 -2.565744 -0.904283 28 1 0 5.878179 0.696672 1.434581 29 1 0 6.218839 -1.516763 0.328848 30 7 0 2.842729 0.233463 0.140376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0152395 0.1898514 0.1796783 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1100.7159807983 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1100.6993507766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 400 1.00D-06 NBFU= 400 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01372 SCF Done: E(RwB97XD) = -783.453123151 A.U. after 15 cycles Convg = 0.7042D-08 -V/T = 2.0090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26991 -19.25341 -19.23661 -14.54881 -10.40502 Alpha occ. eigenvalues -- -10.39176 -10.38529 -10.36299 -10.35134 -10.34968 Alpha occ. eigenvalues -- -10.34946 -10.30872 -10.30269 -10.30253 -10.30141 Alpha occ. eigenvalues -- -10.30052 -10.29917 -1.16768 -1.12850 -1.12059 Alpha occ. eigenvalues -- -1.06684 -0.95973 -0.95659 -0.91762 -0.86722 Alpha occ. eigenvalues -- -0.84466 -0.78562 -0.78058 -0.77639 -0.70293 Alpha occ. eigenvalues -- -0.69887 -0.68050 -0.64487 -0.62057 -0.60958 Alpha occ. eigenvalues -- -0.60752 -0.58901 -0.57328 -0.56327 -0.55934 Alpha occ. eigenvalues -- -0.55204 -0.54479 -0.52577 -0.52007 -0.50323 Alpha occ. eigenvalues -- -0.49990 -0.48943 -0.48100 -0.47529 -0.45891 Alpha occ. eigenvalues -- -0.45016 -0.42996 -0.41948 -0.41939 -0.38517 Alpha occ. eigenvalues -- -0.37571 -0.36800 -0.35434 -0.33542 -0.32785 Alpha occ. eigenvalues -- -0.31496 Alpha virt. eigenvalues -- -0.01436 0.01508 0.03822 0.04767 0.05120 Alpha virt. eigenvalues -- 0.05379 0.05777 0.06020 0.06141 0.06933 Alpha virt. eigenvalues -- 0.07386 0.07702 0.08744 0.09146 0.09838 Alpha virt. eigenvalues -- 0.10045 0.11204 0.11505 0.11587 0.11768 Alpha virt. eigenvalues -- 0.12546 0.13546 0.14040 0.14460 0.15307 Alpha virt. eigenvalues -- 0.15530 0.16138 0.16588 0.16683 0.17162 Alpha virt. eigenvalues -- 0.17318 0.17524 0.17945 0.18077 0.18517 Alpha virt. eigenvalues -- 0.18651 0.19019 0.19077 0.19153 0.19445 Alpha virt. eigenvalues -- 0.19959 0.20132 0.20720 0.21019 0.21046 Alpha virt. eigenvalues -- 0.21428 0.22091 0.22354 0.22591 0.23186 Alpha virt. eigenvalues -- 0.23527 0.24257 0.24719 0.25057 0.25105 Alpha virt. eigenvalues -- 0.25547 0.25648 0.26053 0.26595 0.27238 Alpha virt. eigenvalues -- 0.27620 0.27901 0.28348 0.28591 0.28781 Alpha virt. eigenvalues -- 0.29738 0.30397 0.30703 0.31233 0.31682 Alpha virt. eigenvalues -- 0.31898 0.32556 0.32937 0.33166 0.33443 Alpha virt. eigenvalues -- 0.34112 0.34478 0.34981 0.35565 0.36091 Alpha virt. eigenvalues -- 0.36362 0.37283 0.37430 0.38030 0.38571 Alpha virt. eigenvalues -- 0.38808 0.39589 0.40153 0.40639 0.40990 Alpha virt. eigenvalues -- 0.41601 0.41949 0.42879 0.43445 0.44071 Alpha virt. eigenvalues -- 0.44152 0.44502 0.45065 0.45711 0.46331 Alpha virt. eigenvalues -- 0.46743 0.47410 0.48258 0.48704 0.49862 Alpha virt. eigenvalues -- 0.50493 0.51874 0.53816 0.54065 0.55270 Alpha virt. eigenvalues -- 0.59668 0.61772 0.62576 0.64890 0.67274 Alpha virt. eigenvalues -- 0.68739 0.72379 0.72913 0.73398 0.76074 Alpha virt. eigenvalues -- 0.76728 0.77298 0.78533 0.78699 0.79368 Alpha virt. eigenvalues -- 0.80443 0.80891 0.81791 0.81981 0.82853 Alpha virt. eigenvalues -- 0.83465 0.83893 0.85098 0.85600 0.86721 Alpha virt. eigenvalues -- 0.88393 0.88698 0.90642 0.91095 0.91679 Alpha virt. eigenvalues -- 0.93210 0.94489 0.96079 0.97555 0.98905 Alpha virt. eigenvalues -- 0.99057 1.01500 1.03389 1.04472 1.04883 Alpha virt. eigenvalues -- 1.06129 1.07734 1.09138 1.09596 1.09971 Alpha virt. eigenvalues -- 1.10132 1.11153 1.11684 1.12640 1.15197 Alpha virt. eigenvalues -- 1.16612 1.19209 1.20186 1.21156 1.22023 Alpha virt. eigenvalues -- 1.22813 1.23626 1.24151 1.25707 1.26600 Alpha virt. eigenvalues -- 1.26958 1.27597 1.29020 1.29870 1.31754 Alpha virt. eigenvalues -- 1.32466 1.33004 1.34272 1.34766 1.35118 Alpha virt. eigenvalues -- 1.36540 1.37916 1.40523 1.42059 1.42894 Alpha virt. eigenvalues -- 1.43152 1.43672 1.43906 1.44723 1.45804 Alpha virt. eigenvalues -- 1.46568 1.46999 1.48800 1.48946 1.51336 Alpha virt. eigenvalues -- 1.51645 1.52665 1.53585 1.55447 1.55532 Alpha virt. eigenvalues -- 1.57458 1.58739 1.59034 1.63965 1.64138 Alpha virt. eigenvalues -- 1.68212 1.73196 1.73879 1.75647 1.81065 Alpha virt. eigenvalues -- 1.85653 1.87417 1.89382 1.89856 1.90947 Alpha virt. eigenvalues -- 1.91074 1.93572 1.94500 1.95769 1.98245 Alpha virt. eigenvalues -- 1.98767 2.00202 2.01318 2.02305 2.02748 Alpha virt. eigenvalues -- 2.02862 2.03427 2.03917 2.04675 2.07208 Alpha virt. eigenvalues -- 2.07506 2.07841 2.07975 2.09340 2.10541 Alpha virt. eigenvalues -- 2.10956 2.11369 2.11842 2.13749 2.14956 Alpha virt. eigenvalues -- 2.18470 2.19438 2.21557 2.23216 2.25714 Alpha virt. eigenvalues -- 2.29799 2.30955 2.34544 2.34774 2.35804 Alpha virt. eigenvalues -- 2.37246 2.39284 2.40585 2.42969 2.44514 Alpha virt. eigenvalues -- 2.44792 2.45469 2.47867 2.49044 2.49998 Alpha virt. eigenvalues -- 2.50170 2.50942 2.52340 2.53523 2.54075 Alpha virt. eigenvalues -- 2.55695 2.56661 2.57515 2.60168 2.60599 Alpha virt. eigenvalues -- 2.61404 2.61700 2.62534 2.65284 2.65392 Alpha virt. eigenvalues -- 2.66685 2.67126 2.68412 2.69418 2.72171 Alpha virt. eigenvalues -- 2.73418 2.73607 2.74793 2.78253 2.79206 Alpha virt. eigenvalues -- 2.80832 2.81159 2.83531 2.84645 2.86425 Alpha virt. eigenvalues -- 2.88136 2.89918 2.92439 2.93497 2.97320 Alpha virt. eigenvalues -- 3.01026 3.06653 3.08940 3.09735 3.12721 Alpha virt. eigenvalues -- 3.16590 3.18304 3.21837 3.29479 3.30787 Alpha virt. eigenvalues -- 3.31938 3.34227 3.36183 3.36691 3.40249 Alpha virt. eigenvalues -- 3.41500 3.45958 3.47222 3.49810 3.54966 Alpha virt. eigenvalues -- 3.60325 3.65104 3.66253 3.71331 3.73542 Alpha virt. eigenvalues -- 4.01915 4.07096 4.38099 4.40406 4.41614 Alpha virt. eigenvalues -- 4.43603 4.46066 4.49477 4.52933 4.56305 Alpha virt. eigenvalues -- 4.57556 4.59293 4.60949 4.64492 4.67144 Alpha virt. eigenvalues -- 4.83747 4.91649 4.93110 4.98576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.539295 0.471137 -1.911481 0.078828 -0.329777 -0.143026 2 O 0.471137 8.414991 -0.117251 0.015510 0.080733 -0.222765 3 C -1.911481 -0.117251 11.937986 0.535828 -2.813077 2.535343 4 H 0.078828 0.015510 0.535828 0.654354 -0.377587 0.016300 5 C -0.329777 0.080733 -2.813077 -0.377587 17.416350 -4.698230 6 C -0.143026 -0.222765 2.535343 0.016300 -4.698230 20.915237 7 C 0.587089 0.135420 -3.672865 -0.041824 0.135915 -13.276745 8 C -0.041044 -0.013399 0.479189 0.053923 -1.374876 0.961145 9 H 0.009657 -0.008641 -0.104881 -0.017542 0.011463 0.355026 10 C 0.090509 -0.005218 0.009347 -0.020256 -1.443072 0.426834 11 H -0.012773 0.000306 -0.041656 0.001109 0.020110 -0.009474 12 C 0.125811 0.010696 -0.612813 -0.017886 -0.588529 -0.525950 13 H -0.005012 -0.000361 0.015909 0.002661 0.020601 -0.026078 14 H -0.002989 -0.000602 0.026539 0.000590 0.081677 0.088653 15 H 0.002191 0.000233 -0.013859 -0.000864 0.024999 -0.006572 16 O -0.221888 0.010153 0.455071 -0.095641 0.091251 0.023378 17 H 0.028068 0.000806 -0.097143 0.014299 -0.058204 -0.060745 18 O 0.356571 -0.162066 -0.077233 0.010522 0.014161 -0.018535 19 H -0.108574 -0.036195 0.030885 -0.000487 -0.017740 0.019157 20 C 0.260959 -0.040221 -0.074470 0.003771 -0.017431 -0.006280 21 C 0.065145 0.022359 0.014662 -0.001039 0.010137 0.000286 22 C -0.207763 0.041413 -0.131048 -0.000249 -0.012665 0.027223 23 H 0.009293 0.007903 0.014745 -0.000675 0.008818 -0.013715 24 C -0.022541 0.004565 -0.001086 0.000583 -0.000148 0.001110 25 H 0.008095 0.001228 0.007546 0.000069 0.000181 0.000442 26 C 0.015567 -0.007584 -0.003688 0.000132 -0.000787 -0.003606 27 H -0.002796 0.000991 -0.000260 -0.000003 -0.000417 0.000946 28 H -0.000918 -0.000071 -0.000282 -0.000005 0.000044 0.000024 29 H -0.000243 -0.000081 -0.000139 0.000004 -0.000019 -0.000049 30 N -0.072703 -0.012901 -0.008871 0.000972 -0.004194 -0.008250 7 8 9 10 11 12 1 C 0.587089 -0.041044 0.009657 0.090509 -0.012773 0.125811 2 O 0.135420 -0.013399 -0.008641 -0.005218 0.000306 0.010696 3 C -3.672865 0.479189 -0.104881 0.009347 -0.041656 -0.612813 4 H -0.041824 0.053923 -0.017542 -0.020256 0.001109 -0.017886 5 C 0.135915 -1.374876 0.011463 -1.443072 0.020110 -0.588529 6 C -13.276745 0.961145 0.355026 0.426834 -0.009474 -0.525950 7 C 20.402655 -0.159350 0.023249 0.513125 0.402516 0.748070 8 C -0.159350 5.862795 -0.043710 -0.306407 0.010974 0.485634 9 H 0.023249 -0.043710 0.609100 0.000519 -0.001115 0.033781 10 C 0.513125 -0.306407 0.000519 6.100727 -0.116681 0.615919 11 H 0.402516 0.010974 -0.001115 -0.116681 0.601310 0.007464 12 C 0.748070 0.485634 0.033781 0.615919 0.007464 5.678065 13 H 0.009806 0.344839 -0.016851 0.009355 0.001684 -0.071904 14 H -0.119846 -0.002211 0.000849 0.328164 -0.017185 -0.102745 15 H 0.023685 -0.048892 -0.001423 -0.050422 -0.002347 0.381134 16 O -0.189105 -0.012553 0.005920 0.024884 0.009961 -0.003325 17 H 0.131933 -0.001260 -0.000987 -0.001725 -0.004967 0.006985 18 O -0.037189 0.003450 -0.002220 -0.019044 -0.008011 -0.001656 19 H -0.036769 0.001599 -0.000002 -0.003398 -0.001778 -0.002138 20 C 0.022401 -0.000453 -0.000290 0.003187 -0.000550 0.001150 21 C -0.000375 -0.000412 0.000068 0.000490 0.000652 0.000200 22 C -0.020224 -0.002334 0.000558 0.001593 -0.001090 0.000295 23 H 0.011658 -0.001404 -0.000530 -0.000142 0.000444 0.000872 24 C -0.001021 0.000147 -0.000075 -0.000304 0.000067 -0.000120 25 H -0.001711 0.000004 0.000006 0.000013 -0.000006 -0.000097 26 C 0.005109 -0.000079 0.000052 0.000277 0.000083 0.000108 27 H -0.000808 0.000048 0.000006 -0.000016 -0.000012 -0.000031 28 H -0.000014 0.000002 -0.000001 -0.000012 -0.000002 0.000001 29 H 0.000061 -0.000004 0.000000 0.000005 0.000000 0.000001 30 N 0.014357 0.000356 -0.000108 -0.000927 0.000049 0.000129 13 14 15 16 17 18 1 C -0.005012 -0.002989 0.002191 -0.221888 0.028068 0.356571 2 O -0.000361 -0.000602 0.000233 0.010153 0.000806 -0.162066 3 C 0.015909 0.026539 -0.013859 0.455071 -0.097143 -0.077233 4 H 0.002661 0.000590 -0.000864 -0.095641 0.014299 0.010522 5 C 0.020601 0.081677 0.024999 0.091251 -0.058204 0.014161 6 C -0.026078 0.088653 -0.006572 0.023378 -0.060745 -0.018535 7 C 0.009806 -0.119846 0.023685 -0.189105 0.131933 -0.037189 8 C 0.344839 -0.002211 -0.048892 -0.012553 -0.001260 0.003450 9 H -0.016851 0.000849 -0.001423 0.005920 -0.000987 -0.002220 10 C 0.009355 0.328164 -0.050422 0.024884 -0.001725 -0.019044 11 H 0.001684 -0.017185 -0.002347 0.009961 -0.004967 -0.008011 12 C -0.071904 -0.102745 0.381134 -0.003325 0.006985 -0.001656 13 H 0.583106 -0.002177 -0.013723 -0.000155 -0.000224 -0.000028 14 H -0.002177 0.587753 -0.013689 0.000572 -0.000374 0.000345 15 H -0.013723 -0.013689 0.582134 -0.000116 0.000201 -0.000023 16 O -0.000155 0.000572 -0.000116 8.161658 0.230527 -0.026040 17 H -0.000224 -0.000374 0.000201 0.230527 0.355949 0.041658 18 O -0.000028 0.000345 -0.000023 -0.026040 0.041658 8.475746 19 H 0.000041 0.000036 -0.000087 0.012816 -0.012866 0.107235 20 C -0.000037 0.000003 -0.000001 -0.002735 0.003267 -0.068731 21 C -0.000009 0.000017 0.000012 -0.001017 0.001936 -0.022710 22 C -0.000083 0.000104 -0.000008 -0.000213 0.000691 -0.000368 23 H -0.000001 -0.000084 0.000039 -0.000608 0.000964 -0.001300 24 C 0.000003 0.000011 -0.000002 -0.000574 -0.000080 0.020056 25 H 0.000001 0.000021 -0.000001 -0.000419 -0.000600 0.000377 26 C -0.000002 -0.000009 0.000002 0.000087 0.000613 -0.007567 27 H 0.000001 0.000004 -0.000001 0.000002 -0.000058 0.000752 28 H 0.000000 -0.000001 0.000000 0.000009 0.000005 0.000525 29 H 0.000000 0.000000 0.000000 0.000001 0.000009 -0.000127 30 N -0.000001 -0.000050 0.000005 0.002097 0.000015 0.057412 19 20 21 22 23 24 1 C -0.108574 0.260959 0.065145 -0.207763 0.009293 -0.022541 2 O -0.036195 -0.040221 0.022359 0.041413 0.007903 0.004565 3 C 0.030885 -0.074470 0.014662 -0.131048 0.014745 -0.001086 4 H -0.000487 0.003771 -0.001039 -0.000249 -0.000675 0.000583 5 C -0.017740 -0.017431 0.010137 -0.012665 0.008818 -0.000148 6 C 0.019157 -0.006280 0.000286 0.027223 -0.013715 0.001110 7 C -0.036769 0.022401 -0.000375 -0.020224 0.011658 -0.001021 8 C 0.001599 -0.000453 -0.000412 -0.002334 -0.001404 0.000147 9 H -0.000002 -0.000290 0.000068 0.000558 -0.000530 -0.000075 10 C -0.003398 0.003187 0.000490 0.001593 -0.000142 -0.000304 11 H -0.001778 -0.000550 0.000652 -0.001090 0.000444 0.000067 12 C -0.002138 0.001150 0.000200 0.000295 0.000872 -0.000120 13 H 0.000041 -0.000037 -0.000009 -0.000083 -0.000001 0.000003 14 H 0.000036 0.000003 0.000017 0.000104 -0.000084 0.000011 15 H -0.000087 -0.000001 0.000012 -0.000008 0.000039 -0.000002 16 O 0.012816 -0.002735 -0.001017 -0.000213 -0.000608 -0.000574 17 H -0.012866 0.003267 0.001936 0.000691 0.000964 -0.000080 18 O 0.107235 -0.068731 -0.022710 -0.000368 -0.001300 0.020056 19 H 0.434177 -0.144796 -0.104397 0.082065 -0.041657 -0.017363 20 C -0.144796 9.634237 -0.078711 -3.791141 0.385427 -0.590262 21 C -0.104397 -0.078711 5.690504 -0.332483 0.002052 0.027389 22 C 0.082065 -3.791141 -0.332483 9.214488 -0.041452 0.664395 23 H -0.041657 0.385427 0.002052 -0.041452 0.525027 0.031108 24 C -0.017363 -0.590262 0.027389 0.664395 0.031108 5.407834 25 H -0.021463 0.044062 0.426957 -0.044174 -0.000872 -0.080802 26 C -0.062780 0.551802 0.406308 -0.139417 -0.005215 -0.030475 27 H 0.004606 -0.060719 0.006070 0.361345 -0.011013 0.005419 28 H 0.003484 0.014239 -0.037286 -0.001152 0.001301 0.335921 29 H 0.001601 0.016413 0.008370 -0.044201 -0.001377 -0.005158 30 N 0.201230 0.141802 0.152663 0.219522 -0.066002 0.062311 25 26 27 28 29 30 1 C 0.008095 0.015567 -0.002796 -0.000918 -0.000243 -0.072703 2 O 0.001228 -0.007584 0.000991 -0.000071 -0.000081 -0.012901 3 C 0.007546 -0.003688 -0.000260 -0.000282 -0.000139 -0.008871 4 H 0.000069 0.000132 -0.000003 -0.000005 0.000004 0.000972 5 C 0.000181 -0.000787 -0.000417 0.000044 -0.000019 -0.004194 6 C 0.000442 -0.003606 0.000946 0.000024 -0.000049 -0.008250 7 C -0.001711 0.005109 -0.000808 -0.000014 0.000061 0.014357 8 C 0.000004 -0.000079 0.000048 0.000002 -0.000004 0.000356 9 H 0.000006 0.000052 0.000006 -0.000001 0.000000 -0.000108 10 C 0.000013 0.000277 -0.000016 -0.000012 0.000005 -0.000927 11 H -0.000006 0.000083 -0.000012 -0.000002 0.000000 0.000049 12 C -0.000097 0.000108 -0.000031 0.000001 0.000001 0.000129 13 H 0.000001 -0.000002 0.000001 0.000000 0.000000 -0.000001 14 H 0.000021 -0.000009 0.000004 -0.000001 0.000000 -0.000050 15 H -0.000001 0.000002 -0.000001 0.000000 0.000000 0.000005 16 O -0.000419 0.000087 0.000002 0.000009 0.000001 0.002097 17 H -0.000600 0.000613 -0.000058 0.000005 0.000009 0.000015 18 O 0.000377 -0.007567 0.000752 0.000525 -0.000127 0.057412 19 H -0.021463 -0.062780 0.004606 0.003484 0.001601 0.201230 20 C 0.044062 0.551802 -0.060719 0.014239 0.016413 0.141802 21 C 0.426957 0.406308 0.006070 -0.037286 0.008370 0.152663 22 C -0.044174 -0.139417 0.361345 -0.001152 -0.044201 0.219522 23 H -0.000872 -0.005215 -0.011013 0.001301 -0.001377 -0.066002 24 C -0.080802 -0.030475 0.005419 0.335921 -0.005158 0.062311 25 H 0.530670 0.060343 0.000503 -0.013550 -0.002273 -0.084530 26 C 0.060343 5.685943 -0.027491 -0.033948 0.340288 -0.188163 27 H 0.000503 -0.027491 0.512195 -0.002156 -0.011014 0.011449 28 H -0.013550 -0.033948 -0.002156 0.515661 -0.009113 0.013528 29 H -0.002273 0.340288 -0.011014 -0.009113 0.523261 0.002737 30 N -0.084530 -0.188163 0.011449 0.013528 0.002737 6.607903 Mulliken atomic charges: 1 1 C 0.435315 2 O -0.591088 3 C -0.380944 4 H 0.184602 5 C -0.179686 6 C -0.351082 7 C 0.390796 8 C -0.195719 9 H 0.148122 10 C -0.157323 11 H 0.160916 12 C -0.169122 13 H 0.148639 14 H 0.146623 15 H 0.137397 16 O -0.473997 17 H 0.421308 18 O -0.635962 19 H 0.713558 20 C -0.205895 21 C -0.257836 22 C 0.156374 23 H 0.186394 24 C 0.189092 25 H 0.169981 26 C -0.555901 27 H 0.212459 28 H 0.213768 29 H 0.181049 30 N -0.041835 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435315 2 O -0.591088 3 C -0.196342 5 C -0.179686 6 C -0.202960 7 C 0.551712 8 C -0.047080 10 C -0.010700 12 C -0.031725 16 O -0.052689 18 O -0.635962 20 C -0.019502 21 C -0.087856 22 C 0.368833 24 C 0.402860 26 C -0.374853 30 N 0.671723 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5977.2387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.9424 Y= -3.0764 Z= 2.8980 Tot= 13.6150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0924 YY= -100.2245 ZZ= -95.9108 XY= 4.2946 XZ= 5.0679 YZ= 4.6548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.6502 YY= -18.4819 ZZ= -14.1682 XY= 4.2946 XZ= 5.0679 YZ= 4.6548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 322.9603 YYY= -19.9705 ZZZ= 4.7911 XYY= 49.8329 XXY= -67.9598 XXZ= 40.6669 XZZ= -5.2304 YZZ= 9.3553 YYZ= 2.4066 XYZ= 14.7214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5261.3016 YYYY= -959.4135 ZZZZ= -562.0445 XXXY= -10.7504 XXXZ= 186.6368 YYYX= 30.1573 YYYZ= 50.2367 ZZZX= -3.0699 ZZZY= 4.2427 XXYY= -1124.2029 XXZZ= -1123.6529 YYZZ= -242.3352 XXYZ= 70.1267 YYXZ= -7.4594 ZZXY= 17.9417 N-N= 1.100699350777D+03 E-N=-4.027025803831D+03 KE= 7.764586914160D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005209729 0.004517781 0.000793654 2 8 0.002186121 -0.007859820 -0.004203793 3 6 -0.000115589 -0.000644977 -0.000362386 4 1 -0.000289217 0.000139418 -0.000992459 5 6 0.001056803 0.001366157 -0.000788505 6 6 0.000390455 -0.000006784 -0.001960917 7 6 0.000826503 0.001413197 0.001024686 8 6 -0.000941865 -0.001599978 -0.001263700 9 1 0.000196274 -0.000125133 -0.000960741 10 6 -0.000433939 0.000185058 0.002210837 11 1 0.000498806 0.000769705 0.000486950 12 6 -0.001387642 -0.001418150 0.001005706 13 1 -0.000397541 -0.000667756 -0.000524040 14 1 -0.000142776 0.000115743 0.000917929 15 1 -0.000610999 -0.000589731 0.000415791 16 8 -0.002318003 0.000189726 -0.000899253 17 1 0.002577046 0.000856050 0.001472814 18 8 0.004418169 0.003310595 0.003729198 19 1 -0.000779000 0.000192430 -0.000194570 20 6 -0.002035830 -0.000925293 -0.001233446 21 6 -0.000583511 0.002356938 0.001121277 22 6 0.000346196 -0.002031448 -0.001001849 23 1 -0.000656468 -0.000365829 -0.000408858 24 6 0.001854213 0.000843128 0.001087204 25 1 -0.000157234 0.000734936 0.000333880 26 6 0.002196362 -0.001096965 0.000146511 27 1 0.000110872 -0.000837994 -0.000412006 28 1 0.000731206 0.000416466 0.000460468 29 1 0.000752912 -0.000378673 0.000061080 30 7 -0.002082593 0.001141201 -0.000061462 ------------------------------------------------------------------- Cartesian Forces: Max 0.007859820 RMS 0.001718859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009171964 RMS 0.001358819 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00534 Eigenvalues --- 0.01100 0.01513 0.01566 0.02116 0.02180 Eigenvalues --- 0.02193 0.02196 0.02203 0.02204 0.02206 Eigenvalues --- 0.02208 0.02210 0.02215 0.02248 0.02275 Eigenvalues --- 0.02287 0.02355 0.02407 0.02431 0.02496 Eigenvalues --- 0.03334 0.05755 0.06412 0.07915 0.12217 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18297 0.20424 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23475 0.24990 0.25000 0.25000 0.27934 Eigenvalues --- 0.30607 0.33519 0.34201 0.35382 0.35438 Eigenvalues --- 0.35449 0.35452 0.35469 0.35489 0.35600 Eigenvalues --- 0.35772 0.35833 0.35836 0.42582 0.42704 Eigenvalues --- 0.44055 0.44084 0.44229 0.46814 0.46918 Eigenvalues --- 0.47116 0.47217 0.47690 0.48966 0.53718 Eigenvalues --- 0.55148 0.57048 0.74365 0.898031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78642263D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06009253 RMS(Int)= 0.00060487 Iteration 2 RMS(Cart)= 0.00243816 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33024 0.00917 0.00000 0.01021 0.01021 2.34045 R2 2.92283 0.00103 0.00000 0.00368 0.00368 2.92651 R3 2.41105 0.00640 0.00000 0.00860 0.00860 2.41965 R4 2.06993 0.00103 0.00000 0.00301 0.00301 2.07294 R5 2.86769 0.00119 0.00000 0.00389 0.00389 2.87158 R6 2.66354 0.00119 0.00000 0.00269 0.00269 2.66624 R7 2.63270 0.00298 0.00000 0.00633 0.00633 2.63903 R8 2.63350 0.00299 0.00000 0.00638 0.00638 2.63987 R9 2.62834 0.00309 0.00000 0.00655 0.00655 2.63489 R10 2.05060 0.00099 0.00000 0.00279 0.00279 2.05339 R11 2.62742 0.00312 0.00000 0.00660 0.00660 2.63402 R12 2.04888 0.00103 0.00000 0.00291 0.00291 2.05179 R13 2.62880 0.00320 0.00000 0.00682 0.00682 2.63562 R14 2.04952 0.00094 0.00000 0.00264 0.00264 2.05216 R15 2.62963 0.00317 0.00000 0.00676 0.00676 2.63639 R16 2.04970 0.00093 0.00000 0.00263 0.00263 2.05233 R17 2.04920 0.00094 0.00000 0.00266 0.00266 2.05186 R18 1.82990 0.00305 0.00000 0.00568 0.00568 1.83558 R19 2.77320 -0.00029 0.00000 -0.00234 -0.00234 2.77086 R20 2.08150 0.00051 0.00000 0.00152 0.00152 2.08302 R21 2.61122 0.00332 0.00000 0.00680 0.00680 2.61802 R22 2.04947 0.00085 0.00000 0.00240 0.00240 2.05187 R23 2.52793 0.00321 0.00000 0.00561 0.00561 2.53355 R24 2.60749 0.00343 0.00000 0.00699 0.00699 2.61447 R25 2.04440 0.00082 0.00000 0.00228 0.00228 2.04669 R26 2.52768 0.00320 0.00000 0.00560 0.00560 2.53327 R27 2.62581 0.00323 0.00000 0.00674 0.00674 2.63255 R28 2.04343 0.00094 0.00000 0.00263 0.00263 2.04606 R29 2.62929 0.00317 0.00000 0.00666 0.00666 2.63595 R30 2.04338 0.00096 0.00000 0.00266 0.00266 2.04605 R31 2.04712 0.00085 0.00000 0.00237 0.00237 2.04949 A1 2.08435 -0.00014 0.00000 -0.00055 -0.00055 2.08380 A2 2.20501 -0.00037 0.00000 -0.00148 -0.00148 2.20353 A3 1.99382 0.00051 0.00000 0.00203 0.00203 1.99586 A4 1.86182 0.00001 0.00000 0.00088 0.00088 1.86270 A5 1.91376 0.00036 0.00000 0.00201 0.00201 1.91576 A6 1.92612 -0.00014 0.00000 -0.00075 -0.00075 1.92536 A7 1.89876 -0.00005 0.00000 0.00000 0.00000 1.89876 A8 1.90647 0.00002 0.00000 -0.00096 -0.00096 1.90551 A9 1.95438 -0.00017 0.00000 -0.00109 -0.00109 1.95329 A10 2.10480 -0.00002 0.00000 -0.00001 -0.00001 2.10478 A11 2.09987 0.00000 0.00000 0.00004 0.00004 2.09990 A12 2.07819 0.00002 0.00000 -0.00002 -0.00002 2.07817 A13 2.10449 0.00003 0.00000 0.00009 0.00009 2.10458 A14 2.08703 0.00000 0.00000 0.00009 0.00009 2.08711 A15 2.09167 -0.00004 0.00000 -0.00018 -0.00018 2.09149 A16 2.10235 0.00006 0.00000 0.00023 0.00023 2.10259 A17 2.08230 -0.00011 0.00000 -0.00060 -0.00060 2.08171 A18 2.09847 0.00005 0.00000 0.00037 0.00037 2.09885 A19 2.09610 -0.00003 0.00000 -0.00007 -0.00007 2.09603 A20 2.09097 -0.00002 0.00000 -0.00016 -0.00016 2.09081 A21 2.09609 0.00004 0.00000 0.00023 0.00023 2.09632 A22 2.09828 -0.00006 0.00000 -0.00023 -0.00023 2.09805 A23 2.08925 -0.00001 0.00000 -0.00015 -0.00015 2.08910 A24 2.09565 0.00008 0.00000 0.00039 0.00039 2.09603 A25 2.08694 -0.00003 0.00000 -0.00001 -0.00001 2.08693 A26 2.09779 0.00001 0.00000 -0.00003 -0.00003 2.09776 A27 2.09845 0.00002 0.00000 0.00004 0.00004 2.09848 A28 1.82402 0.00094 0.00000 0.00589 0.00589 1.82990 A29 1.94740 -0.00023 0.00000 -0.00146 -0.00146 1.94595 A30 2.18362 -0.00004 0.00000 -0.00042 -0.00042 2.18320 A31 2.09674 -0.00009 0.00000 -0.00027 -0.00027 2.09647 A32 2.00282 0.00013 0.00000 0.00069 0.00069 2.00351 A33 2.15057 0.00004 0.00000 0.00009 0.00009 2.15066 A34 2.10003 -0.00011 0.00000 -0.00031 -0.00031 2.09972 A35 2.03258 0.00007 0.00000 0.00023 0.00023 2.03281 A36 2.07407 0.00008 0.00000 0.00016 0.00016 2.07423 A37 2.08980 -0.00003 0.00000 0.00000 0.00000 2.08980 A38 2.11932 -0.00005 0.00000 -0.00016 -0.00016 2.11916 A39 2.07179 0.00006 0.00000 0.00014 0.00014 2.07193 A40 2.09167 0.00000 0.00000 0.00014 0.00014 2.09181 A41 2.11972 -0.00007 0.00000 -0.00029 -0.00029 2.11944 A42 2.09104 -0.00001 0.00000 -0.00037 -0.00037 2.09067 A43 2.09738 0.00002 0.00000 0.00025 0.00025 2.09763 A44 2.09476 0.00000 0.00000 0.00012 0.00012 2.09488 A45 2.05341 0.00000 0.00000 -0.00009 -0.00008 2.05333 A46 2.09707 -0.00008 0.00000 -0.00056 -0.00056 2.09651 A47 2.13269 0.00007 0.00000 0.00065 0.00065 2.13334 A48 3.11118 0.00020 0.00000 0.07220 0.07220 3.18338 A49 3.15009 0.00001 0.00000 0.00210 0.00211 3.15220 D1 -0.91436 -0.00006 0.00000 -0.00051 -0.00051 -0.91487 D2 1.13895 0.00006 0.00000 0.00104 0.00104 1.13999 D3 -2.98344 -0.00001 0.00000 0.00053 0.00053 -2.98291 D4 2.22726 -0.00005 0.00000 0.00016 0.00016 2.22742 D5 -2.00261 0.00007 0.00000 0.00171 0.00171 -2.00090 D6 0.15818 0.00000 0.00000 0.00120 0.00120 0.15938 D7 -0.00869 0.00001 0.00000 0.00064 0.00064 -0.00805 D8 3.13288 0.00001 0.00000 -0.00009 -0.00009 3.13279 D9 -1.59932 -0.00008 0.00000 -0.00142 -0.00142 -1.60075 D10 1.51421 -0.00008 0.00000 -0.00144 -0.00144 1.51278 D11 0.43079 0.00010 0.00000 0.00075 0.00075 0.43153 D12 -2.73887 0.00010 0.00000 0.00073 0.00073 -2.73813 D13 2.53971 -0.00003 0.00000 -0.00114 -0.00114 2.53857 D14 -0.62994 -0.00003 0.00000 -0.00115 -0.00115 -0.63109 D15 -0.11363 -0.00012 0.00000 -0.00179 -0.00179 -0.11542 D16 -2.15523 -0.00006 0.00000 -0.00185 -0.00185 -2.15707 D17 2.02350 0.00011 0.00000 -0.00051 -0.00051 2.02299 D18 3.10638 -0.00002 0.00000 -0.00081 -0.00081 3.10557 D19 -0.03463 0.00001 0.00000 0.00044 0.00044 -0.03419 D20 -0.00750 -0.00002 0.00000 -0.00080 -0.00080 -0.00830 D21 3.13468 0.00001 0.00000 0.00045 0.00045 3.13512 D22 -3.10769 0.00002 0.00000 0.00073 0.00073 -3.10695 D23 0.04546 0.00000 0.00000 -0.00016 -0.00016 0.04530 D24 0.00627 0.00002 0.00000 0.00072 0.00072 0.00699 D25 -3.12377 0.00000 0.00000 -0.00017 -0.00017 -3.12394 D26 0.00386 0.00001 0.00000 0.00045 0.00045 0.00431 D27 3.13801 0.00001 0.00000 0.00063 0.00063 3.13864 D28 -3.13832 -0.00002 0.00000 -0.00080 -0.00080 -3.13912 D29 -0.00417 -0.00001 0.00000 -0.00062 -0.00062 -0.00479 D30 -0.00141 -0.00001 0.00000 -0.00030 -0.00030 -0.00171 D31 -3.13955 -0.00001 0.00000 -0.00063 -0.00063 -3.14019 D32 3.12852 0.00001 0.00000 0.00060 0.00060 3.12912 D33 -0.00962 0.00001 0.00000 0.00026 0.00026 -0.00936 D34 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D35 3.13656 0.00000 0.00000 -0.00013 -0.00013 3.13644 D36 -3.13304 0.00000 0.00000 -0.00019 -0.00019 -3.13323 D37 0.00244 -0.00001 0.00000 -0.00031 -0.00031 0.00213 D38 -0.00230 0.00000 0.00000 -0.00006 -0.00006 -0.00237 D39 -3.13778 0.00000 0.00000 0.00005 0.00005 -3.13772 D40 3.13582 0.00001 0.00000 0.00027 0.00027 3.13610 D41 0.00035 0.00001 0.00000 0.00039 0.00039 0.00074 D42 -0.05473 -0.00001 0.00000 -0.00520 -0.00517 -0.05990 D43 3.09350 -0.00002 0.00000 -0.00506 -0.00509 3.08841 D44 3.13765 0.00000 0.00000 0.00019 0.00019 3.13784 D45 -0.00386 0.00000 0.00000 0.00014 0.00014 -0.00372 D46 -0.00090 0.00000 0.00000 -0.00018 -0.00018 -0.00108 D47 3.14078 -0.00001 0.00000 -0.00023 -0.00023 3.14054 D48 -3.13701 0.00000 0.00000 -0.00007 -0.00006 -3.13707 D49 0.00109 0.00000 0.00000 0.00017 0.00016 0.00125 D50 0.00733 -0.00001 0.00000 -0.00040 -0.00039 0.00693 D51 -3.13776 0.00000 0.00000 -0.00017 -0.00017 -3.13793 D52 3.13980 0.00000 0.00000 0.00008 0.00007 3.13987 D53 -0.00234 0.00000 0.00000 0.00010 0.00009 -0.00225 D54 -0.00072 -0.00001 0.00000 -0.00027 -0.00027 -0.00099 D55 3.14033 -0.00001 0.00000 -0.00025 -0.00025 3.14008 D56 3.13775 0.00001 0.00000 0.00031 0.00030 3.13804 D57 -0.00027 0.00000 0.00000 0.00007 0.00007 -0.00019 D58 -0.00284 0.00000 0.00000 -0.00002 -0.00003 -0.00287 D59 -3.14085 -0.00001 0.00000 -0.00026 -0.00025 -3.14111 D60 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D61 3.14122 0.00000 0.00000 -0.00005 -0.00005 3.14117 D62 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D63 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D64 0.00087 0.00001 0.00000 0.00025 0.00025 0.00112 D65 -3.14043 0.00001 0.00000 0.00028 0.00028 -3.14015 D66 -3.14017 0.00001 0.00000 0.00023 0.00023 -3.13994 D67 0.00172 0.00001 0.00000 0.00026 0.00026 0.00198 Item Value Threshold Converged? Maximum Force 0.009172 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.264779 0.001800 NO RMS Displacement 0.061859 0.001200 NO Predicted change in Energy=-2.408033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274350 0.601621 -0.772570 2 8 0 -0.020019 -0.454115 -1.368091 3 6 0 -1.692273 1.214361 -0.883665 4 1 0 -1.920526 1.289961 -1.953938 5 6 0 -2.704951 0.287966 -0.231446 6 6 0 -3.366019 -0.685126 -0.983997 7 6 0 -2.962274 0.377263 1.138704 8 6 0 -4.263278 -1.563042 -0.377099 9 1 0 -3.176680 -0.758052 -2.051494 10 6 0 -3.859894 -0.498036 1.747797 11 1 0 -2.462641 1.143279 1.723910 12 6 0 -4.512599 -1.472368 0.992145 13 1 0 -4.772372 -2.313097 -0.975044 14 1 0 -4.051564 -0.416550 2.813687 15 1 0 -5.214613 -2.152093 1.465541 16 8 0 -1.714527 2.504416 -0.312761 17 1 0 -0.839332 2.611335 0.094808 18 8 0 0.535557 1.273539 -0.043142 19 1 0 1.852413 0.632630 0.028188 20 6 0 3.059422 -0.999586 -0.484636 21 6 0 3.820517 0.815452 0.795219 22 6 0 4.299297 -1.612798 -0.407166 23 1 0 2.196389 -1.400514 -1.007511 24 6 0 5.079768 0.253281 0.906476 25 1 0 3.553622 1.766101 1.240248 26 6 0 5.320196 -0.978048 0.296784 27 1 0 4.456797 -2.568738 -0.890568 28 1 0 5.854079 0.770681 1.458769 29 1 0 6.299162 -1.438765 0.371605 30 7 0 2.855575 0.183561 0.112082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238511 0.000000 3 C 1.548644 2.411413 0.000000 4 H 2.139939 2.645173 1.096950 0.000000 5 C 2.509784 3.008571 1.519576 2.141564 0.000000 6 C 3.355420 3.375887 2.533681 2.632718 1.396514 7 C 3.305790 3.953742 2.530536 3.388613 1.396962 8 C 4.555625 4.496336 3.818461 4.014292 2.424011 9 H 3.450780 3.244060 2.730879 2.404537 2.151570 10 C 4.518586 4.945232 3.815163 4.545429 2.422622 11 H 3.363692 4.251886 2.719920 3.720480 2.147951 12 C 5.037698 5.175985 4.323356 4.798824 2.804201 13 H 5.363654 5.118120 4.683836 4.698222 3.404805 14 H 5.307095 5.808788 4.679373 5.493974 3.403313 15 H 6.082622 6.156006 5.409127 5.864434 3.889995 16 O 2.430260 3.569031 1.410911 2.052024 2.429033 17 H 2.260641 3.494042 1.906950 2.666903 2.997503 18 O 1.280425 2.246985 2.381850 3.111873 3.392301 19 H 2.272728 2.576162 3.706034 4.312305 4.577747 20 C 3.709555 3.249768 5.257317 5.674570 5.911843 21 C 4.389945 4.587094 5.776560 6.382993 6.626765 22 C 5.094646 4.574103 6.642198 7.035958 7.259702 23 H 3.188776 2.436833 4.687708 5.008329 5.241791 24 C 5.622020 5.628667 7.070277 7.632875 7.867523 25 H 4.478930 4.950121 5.686373 6.355771 6.597007 26 C 5.910821 5.618204 7.441427 7.914395 8.141547 27 H 5.696389 4.974087 7.219622 7.529313 7.738594 28 H 6.524193 6.632970 7.913993 8.506509 8.737667 29 H 6.977347 6.627830 8.513390 8.967573 9.187998 30 N 3.279300 3.296450 4.768331 5.320122 5.572105 6 7 8 9 10 6 C 0.000000 7 C 2.407808 0.000000 8 C 1.394323 2.784790 0.000000 9 H 1.086608 3.392974 2.152279 0.000000 10 C 2.782376 1.393866 2.410838 3.868979 0.000000 11 H 3.389973 1.085763 3.870492 4.287025 2.155644 12 C 2.416512 2.417875 1.394708 3.399803 1.395119 13 H 2.151325 3.870713 1.085955 2.474498 3.397195 14 H 3.868398 2.149943 3.397113 4.955000 1.086047 15 H 3.401401 3.402572 2.155769 4.297215 2.156581 16 O 3.653924 2.861539 4.800468 3.975523 4.226489 17 H 4.291227 3.253873 5.419552 4.628454 4.639435 18 O 4.465857 3.799329 5.584491 4.684180 5.066155 19 H 5.476590 4.947694 6.510523 5.617014 6.071730 20 C 6.452483 6.386843 7.345133 6.434466 7.287814 21 C 7.554049 6.805605 8.507604 7.716247 7.849928 22 C 7.742763 7.686382 8.562773 7.702249 8.512282 23 H 5.608273 5.863322 6.492391 5.511128 6.714518 24 C 8.705505 8.046350 9.604120 8.828438 9.010541 25 H 7.670542 6.663039 8.648869 7.905940 7.768149 26 C 8.785018 8.434750 9.624932 8.818146 9.306443 27 H 8.046936 8.236473 8.792883 7.930719 8.967504 28 H 9.648663 8.830929 10.544079 9.808852 9.800737 29 H 9.788838 9.468928 10.589672 9.804405 10.294915 30 N 6.376852 5.910909 7.346291 6.477329 6.945333 11 12 13 14 15 11 H 0.000000 12 C 3.402855 0.000000 13 H 4.956385 2.155027 0.000000 14 H 2.478983 2.155300 4.297783 0.000000 15 H 4.301115 1.085797 2.485549 2.486422 0.000000 16 O 2.561327 5.034560 5.744342 4.875290 6.090652 17 H 2.728423 5.565495 6.392451 5.184479 6.611524 18 O 3.482618 5.839153 6.473524 5.662115 6.861162 19 H 4.664324 6.773006 7.319260 6.611862 7.730687 20 C 6.321607 7.729159 7.956306 7.860342 8.578526 21 C 6.359875 8.643710 9.314473 8.219592 9.533585 22 C 7.606658 8.923413 9.116363 9.030048 9.711455 23 H 5.969766 7.001022 7.028335 7.389631 7.848810 24 C 7.638601 9.746728 10.353313 9.352398 10.586438 25 H 6.067722 8.695583 9.532552 8.067126 9.606506 26 C 8.192024 9.869738 10.259621 9.720080 10.664266 27 H 8.276061 9.230206 9.233095 9.526049 9.962982 28 H 8.329283 10.616827 11.329369 10.068122 11.448083 29 H 9.233898 10.829606 11.187349 10.683922 11.587603 30 N 5.639368 7.603065 8.099427 7.440925 8.509704 16 17 18 19 20 16 O 0.000000 17 H 0.971345 0.000000 18 O 2.578882 1.923291 0.000000 19 H 4.042634 3.341437 1.466274 0.000000 20 C 5.924370 5.345539 3.425187 2.093797 0.000000 21 C 5.892108 5.042813 3.421061 2.120188 2.347692 22 C 7.288789 6.670891 4.757015 3.349436 1.385396 23 H 5.570137 5.150305 3.292253 2.307524 1.085802 24 C 7.260620 6.423003 4.753162 3.366173 2.754391 25 H 5.541692 4.617846 3.316387 2.376543 3.296738 26 C 7.873146 7.131917 5.298864 3.833007 2.392108 27 H 8.009744 7.473494 5.554939 4.227965 2.140018 28 H 7.964167 7.074613 5.549349 4.251935 3.836766 29 H 8.957469 8.212066 6.383396 4.917539 3.379637 30 N 5.143218 4.421168 2.568001 1.102287 1.340694 21 22 23 24 25 21 C 0.000000 22 C 2.751610 0.000000 23 H 3.286051 2.197203 0.000000 24 C 1.383519 2.411855 3.835656 0.000000 25 H 1.083059 3.832357 4.113630 2.174660 0.000000 26 C 2.390421 1.393086 3.411426 1.394884 3.397242 27 H 3.833989 1.082730 2.547129 3.403124 4.913952 28 H 2.139550 3.402945 4.916840 1.082722 2.516091 29 H 3.377073 2.153191 4.328529 2.153144 4.308560 30 N 1.340551 2.362384 2.048733 2.362829 2.065057 26 27 28 29 30 26 C 0.000000 27 H 2.164615 0.000000 28 H 2.166401 4.315495 0.000000 29 H 1.084543 2.502844 2.502334 0.000000 30 N 2.730898 3.338318 3.339057 3.815440 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273557 0.594830 -0.778675 2 8 0 -0.016918 -0.468417 -1.359667 3 6 0 -1.692511 1.203431 -0.898987 4 1 0 -1.920177 1.264104 -1.970334 5 6 0 -2.703952 0.284123 -0.234930 6 6 0 -3.362753 -0.700277 -0.974652 7 6 0 -2.962361 0.391513 1.133717 8 6 0 -4.258833 -1.571517 -0.356493 9 1 0 -3.172563 -0.787320 -2.040939 10 6 0 -3.858807 -0.477079 1.754034 11 1 0 -2.464507 1.166296 1.708811 12 6 0 -4.509241 -1.462747 1.011233 13 1 0 -4.766167 -2.330530 -0.944549 14 1 0 -4.051343 -0.381504 2.818596 15 1 0 -5.210345 -2.137268 1.493342 16 8 0 -1.717481 2.501063 -0.345635 17 1 0 -0.842755 2.615085 0.061016 18 8 0 0.534642 1.278041 -0.057895 19 1 0 1.852605 0.640550 0.022971 20 6 0 3.062907 -0.996271 -0.466899 21 6 0 3.819858 0.837325 0.788732 22 6 0 4.303836 -1.606124 -0.380319 23 1 0 2.200954 -1.405815 -0.984853 24 6 0 5.080048 0.279002 0.908417 25 1 0 3.550945 1.793431 1.220662 26 6 0 5.323111 -0.960038 0.315626 27 1 0 4.463390 -2.568240 -0.850618 28 1 0 5.853050 0.805244 1.454150 29 1 0 6.302858 -1.417921 0.397322 30 7 0 2.856520 0.194482 0.113595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0210033 0.1864528 0.1772682 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1096.2141293057 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1096.1975712581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453103824 A.U. after 14 cycles Convg = 0.5655D-08 -V/T = 2.0093 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001096829 0.000114655 -0.000169610 2 8 0.001319887 -0.000295443 0.000277816 3 6 0.000480932 -0.000504607 -0.000112931 4 1 0.000016549 0.000012266 0.000087105 5 6 -0.000158437 -0.000100715 0.000219558 6 6 -0.000014130 0.000052783 0.000204815 7 6 -0.000080072 -0.000201644 -0.000160296 8 6 0.000107023 0.000202162 0.000198088 9 1 0.000006975 -0.000026405 0.000095579 10 6 0.000063155 0.000049657 -0.000256522 11 1 -0.000027849 -0.000053817 -0.000052501 12 6 0.000205414 0.000183350 -0.000140576 13 1 0.000036611 0.000068609 0.000051843 14 1 -0.000001879 0.000013842 -0.000103250 15 1 0.000072324 0.000053428 -0.000016854 16 8 -0.000041573 0.000142540 0.000027218 17 1 -0.000059689 -0.000270155 -0.000135733 18 8 0.000684700 -0.000582987 -0.000095839 19 1 -0.000119883 0.002643982 0.001425393 20 6 -0.000246963 0.000648736 0.000057586 21 6 -0.000204955 0.000036672 -0.000129397 22 6 -0.000457460 -0.000118400 -0.000114173 23 1 0.000360316 -0.000262684 0.000054741 24 6 0.000019974 -0.000442232 -0.000217535 25 1 -0.000164643 -0.000116207 -0.000078630 26 6 -0.000376428 0.000392656 -0.000012935 27 1 -0.000045221 0.000080719 0.000004767 28 1 -0.000073583 -0.000037276 0.000002631 29 1 -0.000165296 -0.000060444 -0.000014741 30 7 -0.000038970 -0.001623037 -0.000895617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643982 RMS 0.000461753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007035087 RMS 0.000836976 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 1.93D-05 DEPred=-2.41D-04 R=-8.03D-02 Trust test=-8.03D-02 RLast= 7.87D-02 DXMaxT set to 1.50D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.51514. Iteration 1 RMS(Cart)= 0.03161955 RMS(Int)= 0.00017928 Iteration 2 RMS(Cart)= 0.00047704 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34045 0.00038 -0.00526 0.00000 -0.00526 2.33519 R2 2.92651 -0.00071 -0.00190 0.00000 -0.00190 2.92462 R3 2.41965 -0.00022 -0.00443 0.00000 -0.00443 2.41522 R4 2.07294 -0.00009 -0.00155 0.00000 -0.00155 2.07139 R5 2.87158 -0.00026 -0.00201 0.00000 -0.00201 2.86958 R6 2.66624 -0.00015 -0.00139 0.00000 -0.00139 2.66485 R7 2.63903 -0.00039 -0.00326 0.00000 -0.00326 2.63577 R8 2.63987 -0.00041 -0.00328 0.00000 -0.00328 2.63659 R9 2.63489 -0.00036 -0.00337 0.00000 -0.00337 2.63152 R10 2.05339 -0.00009 -0.00144 0.00000 -0.00144 2.05195 R11 2.63402 -0.00042 -0.00340 0.00000 -0.00340 2.63062 R12 2.05179 -0.00008 -0.00150 0.00000 -0.00150 2.05029 R13 2.63562 -0.00037 -0.00351 0.00000 -0.00351 2.63210 R14 2.05216 -0.00009 -0.00136 0.00000 -0.00136 2.05080 R15 2.63639 -0.00036 -0.00348 0.00000 -0.00348 2.63291 R16 2.05233 -0.00010 -0.00135 0.00000 -0.00135 2.05098 R17 2.05186 -0.00009 -0.00137 0.00000 -0.00137 2.05049 R18 1.83558 -0.00014 -0.00293 0.00000 -0.00293 1.83265 R19 2.77086 -0.00187 0.00121 0.00000 0.00121 2.77206 R20 2.08302 -0.00077 -0.00078 0.00000 -0.00078 2.08224 R21 2.61802 -0.00087 -0.00350 0.00000 -0.00350 2.61451 R22 2.05187 -0.00022 -0.00124 0.00000 -0.00124 2.05063 R23 2.53355 -0.00050 -0.00289 0.00000 -0.00289 2.53065 R24 2.61447 -0.00007 -0.00360 0.00000 -0.00360 2.61087 R25 2.04669 -0.00009 -0.00118 0.00000 -0.00118 2.04551 R26 2.53327 -0.00073 -0.00288 0.00000 -0.00288 2.53039 R27 2.63255 -0.00030 -0.00347 0.00000 -0.00347 2.62908 R28 2.04606 -0.00008 -0.00136 0.00000 -0.00136 2.04471 R29 2.63595 -0.00025 -0.00343 0.00000 -0.00343 2.63252 R30 2.04605 -0.00007 -0.00137 0.00000 -0.00137 2.04468 R31 2.04949 -0.00013 -0.00122 0.00000 -0.00122 2.04827 A1 2.08380 0.00091 0.00028 0.00000 0.00028 2.08408 A2 2.20353 -0.00219 0.00076 0.00000 0.00076 2.20429 A3 1.99586 0.00127 -0.00105 0.00000 -0.00105 1.99481 A4 1.86270 0.00004 -0.00045 0.00000 -0.00045 1.86225 A5 1.91576 -0.00003 -0.00104 0.00000 -0.00104 1.91473 A6 1.92536 -0.00006 0.00039 0.00000 0.00039 1.92575 A7 1.89876 0.00008 0.00000 0.00000 0.00000 1.89876 A8 1.90551 0.00001 0.00049 0.00000 0.00049 1.90600 A9 1.95329 -0.00003 0.00056 0.00000 0.00056 1.95385 A10 2.10478 0.00003 0.00001 0.00000 0.00001 2.10479 A11 2.09990 -0.00010 -0.00002 0.00000 -0.00002 2.09988 A12 2.07817 0.00007 0.00001 0.00000 0.00001 2.07818 A13 2.10458 -0.00006 -0.00005 0.00000 -0.00005 2.10453 A14 2.08711 0.00004 -0.00005 0.00000 -0.00005 2.08707 A15 2.09149 0.00003 0.00009 0.00000 0.00009 2.09158 A16 2.10259 -0.00001 -0.00012 0.00000 -0.00012 2.10247 A17 2.08171 0.00000 0.00031 0.00000 0.00031 2.08201 A18 2.09885 0.00001 -0.00019 0.00000 -0.00019 2.09865 A19 2.09603 0.00000 0.00003 0.00000 0.00003 2.09607 A20 2.09081 -0.00001 0.00008 0.00000 0.00008 2.09089 A21 2.09632 0.00001 -0.00012 0.00000 -0.00012 2.09620 A22 2.09805 -0.00002 0.00012 0.00000 0.00012 2.09817 A23 2.08910 0.00002 0.00008 0.00000 0.00008 2.08918 A24 2.09603 0.00000 -0.00020 0.00000 -0.00020 2.09584 A25 2.08693 0.00002 0.00000 0.00000 0.00000 2.08693 A26 2.09776 0.00000 0.00002 0.00000 0.00002 2.09777 A27 2.09848 -0.00002 -0.00002 0.00000 -0.00002 2.09846 A28 1.82990 -0.00050 -0.00303 0.00000 -0.00303 1.82687 A29 1.94595 -0.00587 0.00075 0.00000 0.00075 1.94670 A30 2.18320 -0.00046 0.00021 0.00000 0.00021 2.18341 A31 2.09647 0.00012 0.00014 0.00000 0.00014 2.09661 A32 2.00351 0.00033 -0.00035 0.00000 -0.00035 2.00316 A33 2.15066 0.00043 -0.00004 0.00000 -0.00004 2.15061 A34 2.09972 -0.00046 0.00016 0.00000 0.00016 2.09988 A35 2.03281 0.00004 -0.00012 0.00000 -0.00012 2.03269 A36 2.07423 -0.00028 -0.00008 0.00000 -0.00008 2.07414 A37 2.08980 0.00010 0.00000 0.00000 0.00000 2.08980 A38 2.11916 0.00018 0.00008 0.00000 0.00008 2.11924 A39 2.07193 -0.00003 -0.00007 0.00000 -0.00007 2.07186 A40 2.09181 -0.00001 -0.00007 0.00000 -0.00007 2.09174 A41 2.11944 0.00004 0.00015 0.00000 0.00015 2.11959 A42 2.09067 0.00019 0.00019 0.00000 0.00019 2.09086 A43 2.09763 -0.00020 -0.00013 0.00000 -0.00013 2.09750 A44 2.09488 0.00002 -0.00006 0.00000 -0.00006 2.09482 A45 2.05333 -0.00135 0.00004 0.00000 0.00004 2.05337 A46 2.09651 0.00089 0.00029 0.00000 0.00029 2.09680 A47 2.13334 0.00046 -0.00033 0.00000 -0.00033 2.13301 A48 3.18338 -0.00704 -0.03719 0.00000 -0.03719 3.14618 A49 3.15220 -0.00009 -0.00109 0.00000 -0.00109 3.15111 D1 -0.91487 -0.00001 0.00026 0.00000 0.00027 -0.91461 D2 1.13999 0.00010 -0.00053 0.00000 -0.00053 1.13946 D3 -2.98291 0.00000 -0.00027 0.00000 -0.00027 -2.98318 D4 2.22742 0.00005 -0.00008 0.00000 -0.00008 2.22734 D5 -2.00090 0.00015 -0.00088 0.00000 -0.00088 -2.00178 D6 0.15938 0.00005 -0.00062 0.00000 -0.00062 0.15877 D7 -0.00805 0.00007 -0.00033 0.00000 -0.00033 -0.00838 D8 3.13279 0.00001 0.00005 0.00000 0.00005 3.13283 D9 -1.60075 -0.00005 0.00073 0.00000 0.00073 -1.60001 D10 1.51278 -0.00006 0.00074 0.00000 0.00074 1.51352 D11 0.43153 0.00003 -0.00038 0.00000 -0.00038 0.43115 D12 -2.73813 0.00002 -0.00038 0.00000 -0.00038 -2.73851 D13 2.53857 0.00007 0.00059 0.00000 0.00059 2.53916 D14 -0.63109 0.00006 0.00059 0.00000 0.00059 -0.63050 D15 -0.11542 0.00003 0.00092 0.00000 0.00092 -0.11450 D16 -2.15707 0.00001 0.00095 0.00000 0.00095 -2.15612 D17 2.02299 -0.00007 0.00026 0.00000 0.00026 2.02326 D18 3.10557 -0.00001 0.00042 0.00000 0.00042 3.10599 D19 -0.03419 0.00001 -0.00022 0.00000 -0.00022 -0.03442 D20 -0.00830 0.00000 0.00041 0.00000 0.00041 -0.00789 D21 3.13512 0.00002 -0.00023 0.00000 -0.00023 3.13489 D22 -3.10695 0.00000 -0.00038 0.00000 -0.00038 -3.10733 D23 0.04530 0.00001 0.00008 0.00000 0.00008 0.04538 D24 0.00699 -0.00001 -0.00037 0.00000 -0.00037 0.00662 D25 -3.12394 -0.00001 0.00009 0.00000 0.00009 -3.12385 D26 0.00431 0.00000 -0.00023 0.00000 -0.00023 0.00408 D27 3.13864 0.00000 -0.00032 0.00000 -0.00032 3.13832 D28 -3.13912 -0.00002 0.00041 0.00000 0.00041 -3.13871 D29 -0.00479 -0.00001 0.00032 0.00000 0.00032 -0.00447 D30 -0.00171 0.00002 0.00015 0.00000 0.00015 -0.00156 D31 -3.14019 0.00001 0.00033 0.00000 0.00033 -3.13986 D32 3.12912 0.00001 -0.00031 0.00000 -0.00031 3.12881 D33 -0.00936 0.00000 -0.00013 0.00000 -0.00013 -0.00949 D34 0.00108 0.00001 0.00000 0.00000 0.00000 0.00108 D35 3.13644 0.00001 0.00006 0.00000 0.00006 3.13650 D36 -3.13323 0.00000 0.00010 0.00000 0.00010 -3.13313 D37 0.00213 0.00000 0.00016 0.00000 0.00016 0.00229 D38 -0.00237 -0.00001 0.00003 0.00000 0.00003 -0.00233 D39 -3.13772 -0.00002 -0.00003 0.00000 -0.00003 -3.13775 D40 3.13610 -0.00001 -0.00014 0.00000 -0.00014 3.13596 D41 0.00074 -0.00001 -0.00020 0.00000 -0.00020 0.00054 D42 -0.05990 0.00022 0.00267 0.00000 0.00266 -0.05724 D43 3.08841 0.00024 0.00262 0.00000 0.00263 3.09104 D44 3.13784 0.00004 -0.00010 0.00000 -0.00010 3.13774 D45 -0.00372 0.00004 -0.00007 0.00000 -0.00007 -0.00379 D46 -0.00108 0.00000 0.00009 0.00000 0.00009 -0.00098 D47 3.14054 -0.00001 0.00012 0.00000 0.00012 3.14066 D48 -3.13707 0.00003 0.00003 0.00000 0.00003 -3.13704 D49 0.00125 0.00002 -0.00008 0.00000 -0.00008 0.00117 D50 0.00693 -0.00001 0.00020 0.00000 0.00020 0.00713 D51 -3.13793 -0.00001 0.00009 0.00000 0.00009 -3.13784 D52 3.13987 -0.00003 -0.00004 0.00000 -0.00004 3.13984 D53 -0.00225 -0.00001 -0.00005 0.00000 -0.00005 -0.00229 D54 -0.00099 0.00004 0.00014 0.00000 0.00014 -0.00085 D55 3.14008 0.00006 0.00013 0.00000 0.00013 3.14021 D56 3.13804 -0.00005 -0.00015 0.00000 -0.00015 3.13789 D57 -0.00019 -0.00004 -0.00004 0.00000 -0.00004 -0.00023 D58 -0.00287 0.00001 0.00001 0.00000 0.00002 -0.00285 D59 -3.14111 0.00002 0.00013 0.00000 0.00013 -3.14098 D60 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00009 D61 3.14117 -0.00004 0.00003 0.00000 0.00003 3.14119 D62 3.14146 0.00000 -0.00002 0.00000 -0.00002 3.14145 D63 -0.00046 -0.00004 0.00000 0.00000 0.00000 -0.00046 D64 0.00112 -0.00002 -0.00013 0.00000 -0.00013 0.00099 D65 -3.14015 0.00002 -0.00014 0.00000 -0.00014 -3.14029 D66 -3.13994 -0.00004 -0.00012 0.00000 -0.00012 -3.14006 D67 0.00198 0.00000 -0.00013 0.00000 -0.00013 0.00184 Item Value Threshold Converged? Maximum Force 0.007035 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.135465 0.001800 NO RMS Displacement 0.031746 0.001200 NO Predicted change in Energy=-1.211515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265323 0.617260 -0.761483 2 8 0 0.003226 -0.438615 -1.344606 3 6 0 -1.687528 1.214480 -0.887390 4 1 0 -1.908706 1.278044 -1.959091 5 6 0 -2.693645 0.283024 -0.234698 6 6 0 -3.337742 -0.702575 -0.982473 7 6 0 -2.961187 0.380993 1.131125 8 6 0 -4.228598 -1.583823 -0.375070 9 1 0 -3.140405 -0.782236 -2.047262 10 6 0 -3.852437 -0.497742 1.740507 11 1 0 -2.474804 1.156903 1.712979 12 6 0 -4.488299 -1.484264 0.989728 13 1 0 -4.725060 -2.343958 -0.969591 14 1 0 -4.052681 -0.409354 2.803536 15 1 0 -5.185757 -2.167084 1.463744 16 8 0 -1.727043 2.508368 -0.328023 17 1 0 -0.856203 2.625218 0.082453 18 8 0 0.530579 1.303341 -0.033937 19 1 0 1.854610 0.677927 0.053421 20 6 0 3.024262 -0.974411 -0.474503 21 6 0 3.831568 0.819151 0.802008 22 6 0 4.250890 -1.611166 -0.410356 23 1 0 2.149224 -1.356256 -0.990300 24 6 0 5.078746 0.232794 0.899956 25 1 0 3.587651 1.772876 1.252098 26 6 0 5.288989 -0.999466 0.285161 27 1 0 4.385112 -2.567832 -0.897724 28 1 0 5.867482 0.732838 1.446368 29 1 0 6.258789 -1.479233 0.349514 30 7 0 2.849170 0.209314 0.126745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235728 0.000000 3 C 1.547641 2.408406 0.000000 4 H 2.138131 2.641967 1.096131 0.000000 5 C 2.507182 3.004293 1.518515 2.140029 0.000000 6 C 3.351202 3.370887 2.531274 2.630357 1.394788 7 C 3.302343 3.948259 2.528104 3.385536 1.395224 8 C 4.549904 4.489971 3.814447 4.010150 2.420930 9 H 3.446435 3.239478 2.728192 2.402001 2.149363 10 C 4.513376 4.938375 3.811086 4.540763 2.419468 11 H 3.360949 4.246779 2.717542 3.717423 2.145926 12 C 5.031567 5.168781 4.318693 4.793764 2.800591 13 H 5.357366 5.111522 4.679298 4.693597 3.401139 14 H 5.301639 5.801579 4.674797 5.488767 3.399593 15 H 6.075761 6.148169 5.403741 5.858649 3.885660 16 O 2.429156 3.565386 1.410177 2.051117 2.428000 17 H 2.256825 3.487432 1.903123 2.662807 2.993768 18 O 1.278081 2.242847 2.378293 3.107566 3.387768 19 H 2.271974 2.574640 3.704019 4.309628 4.574450 20 C 3.665671 3.189172 5.211784 5.622431 5.859447 21 C 4.389736 4.565756 5.785393 6.386313 6.628771 22 C 5.048302 4.504480 6.593682 6.977588 7.200373 23 H 3.126845 2.360700 4.619517 4.934053 5.168322 24 C 5.609569 5.590147 7.066879 7.621757 7.854936 25 H 4.498374 4.947895 5.719854 6.384868 6.624568 26 C 5.878746 5.559675 7.412707 7.875946 8.101697 27 H 5.638255 4.892259 7.154226 7.451805 7.660012 28 H 6.519146 6.599343 7.921906 8.506674 8.736201 29 H 6.942164 6.563917 8.481155 8.924136 9.142918 30 N 3.264267 3.268651 4.756097 5.303798 5.555076 6 7 8 9 10 6 C 0.000000 7 C 2.404831 0.000000 8 C 1.392538 2.781269 0.000000 9 H 1.085847 3.389302 2.150101 0.000000 10 C 2.778756 1.392066 2.407641 3.864598 0.000000 11 H 3.386411 1.084969 3.866176 4.282837 2.153248 12 C 2.413379 2.414798 1.392849 3.396023 1.393275 13 H 2.149175 3.866473 1.085235 2.472141 3.393319 14 H 3.864063 2.147782 3.393208 4.949902 1.085330 15 H 3.397635 3.398830 2.153505 4.292835 2.154309 16 O 3.651412 2.859711 4.796459 3.972588 4.222891 17 H 4.285593 3.250725 5.412799 4.622121 4.634590 18 O 4.459520 3.794802 5.576903 4.677524 5.059977 19 H 5.471689 4.943837 6.504194 5.612052 6.066205 20 C 6.388037 6.343561 7.279097 6.365032 7.240336 21 C 7.543144 6.814824 8.492707 7.700078 7.852319 22 C 7.664214 7.639301 8.479605 7.615630 8.457530 23 H 5.525771 5.799550 6.411467 5.424652 6.649382 24 C 8.675005 8.044621 9.568304 8.790382 9.000346 25 H 7.686497 6.696212 8.660765 7.917141 7.794174 26 C 8.724421 8.407540 9.558339 8.748833 9.270136 27 H 7.945366 8.171898 8.685473 7.819412 8.893972 28 H 9.627867 8.841299 10.517385 9.779721 9.801921 29 H 9.719609 9.438185 10.512909 9.724978 10.253540 30 N 6.351361 5.899026 7.318604 6.448604 6.929335 11 12 13 14 15 11 H 0.000000 12 C 3.398973 0.000000 13 H 4.951349 2.152686 0.000000 14 H 2.476323 2.152927 4.293165 0.000000 15 H 4.296542 1.085072 2.482870 2.483650 0.000000 16 O 2.559549 5.030121 5.739754 4.871176 6.085473 17 H 2.726615 5.559056 6.384947 5.179806 6.604480 18 O 3.479293 5.831618 6.465290 5.656045 6.852984 19 H 4.661263 6.766406 7.312346 6.606165 7.723333 20 C 6.290254 7.670886 7.884971 7.819716 8.519606 21 C 6.380773 8.634880 9.292992 8.226587 9.521956 22 C 7.576655 8.851540 9.023159 8.984583 9.636991 23 H 5.916528 6.927742 6.944909 7.331673 7.776999 24 C 7.653175 9.720324 10.307738 9.349809 10.556386 25 H 6.111071 8.711990 9.538626 8.095911 9.619811 26 C 8.183219 9.814622 10.181515 9.693155 10.605315 27 H 8.230909 9.136412 9.113206 9.463335 9.866036 28 H 8.357311 10.600296 11.291832 10.077507 11.427333 29 H 9.224093 10.766142 11.096519 10.653323 11.519214 30 N 5.635491 7.579670 8.067844 7.428561 8.484980 16 17 18 19 20 16 O 0.000000 17 H 0.969797 0.000000 18 O 2.575933 1.919393 0.000000 19 H 4.040328 3.337857 1.466913 0.000000 20 C 5.892886 5.322174 3.405981 2.092130 0.000000 21 C 5.918495 5.074922 3.439444 2.118653 2.344800 22 C 7.260373 6.653736 4.740966 3.346221 1.383541 23 H 5.513562 5.102501 3.257007 2.305222 1.085147 24 C 7.280448 6.451017 4.764877 3.363007 2.750888 25 H 5.593184 4.673585 3.349633 2.374694 3.293348 26 C 7.868011 7.137423 5.295962 3.829139 2.388871 27 H 7.965601 7.443111 5.530781 4.224106 2.137761 28 H 7.998611 7.116833 5.567703 4.248112 3.832537 29 H 8.951734 8.218331 6.379824 4.913024 3.375798 30 N 5.141418 4.423612 2.568770 1.101873 1.339164 21 22 23 24 25 21 C 0.000000 22 C 2.748108 0.000000 23 H 3.282536 2.195066 0.000000 24 C 1.381615 2.408828 3.831481 0.000000 25 H 1.082436 3.828235 4.109609 2.172376 0.000000 26 C 2.387168 1.391249 3.407672 1.393068 3.393435 27 H 3.829772 1.082013 2.544736 3.399454 4.909117 28 H 2.137193 3.399287 4.911935 1.081996 2.513374 29 H 3.373236 2.150923 4.324205 2.150937 4.304167 30 N 1.339025 2.359543 2.046637 2.359961 2.063129 26 27 28 29 30 26 C 0.000000 27 H 2.162402 0.000000 28 H 2.164239 4.311219 0.000000 29 H 1.083896 2.500263 2.499894 0.000000 30 N 2.727446 3.334846 3.335519 3.811342 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264948 0.614205 -0.764414 2 8 0 0.004734 -0.445107 -1.340741 3 6 0 -1.687649 1.209333 -0.894550 4 1 0 -1.908545 1.265895 -1.966701 5 6 0 -2.693135 0.281132 -0.236272 6 6 0 -3.336109 -0.709772 -0.977978 7 6 0 -2.961197 0.387526 1.128819 8 6 0 -4.226366 -1.587950 -0.365270 9 1 0 -3.138365 -0.796011 -2.042178 10 6 0 -3.851849 -0.488127 1.743488 11 1 0 -2.475695 1.167550 1.705887 12 6 0 -4.486588 -1.479966 0.998787 13 1 0 -4.721956 -2.352289 -0.955110 14 1 0 -4.052510 -0.393175 2.805872 15 1 0 -5.183581 -2.160392 1.476910 16 8 0 -1.728503 2.506709 -0.343418 17 1 0 -0.857899 2.626945 0.066579 18 8 0 0.530107 1.305606 -0.040989 19 1 0 1.854672 0.681952 0.050747 20 6 0 3.025975 -0.972649 -0.466316 21 6 0 3.831265 0.829703 0.799037 22 6 0 4.253154 -1.607880 -0.397749 23 1 0 2.151443 -1.358548 -0.979951 24 6 0 5.078938 0.245103 0.901092 25 1 0 3.586349 1.786046 1.242990 26 6 0 5.290484 -0.990843 0.294194 27 1 0 4.388390 -2.567498 -0.878994 28 1 0 5.867052 0.749315 1.444564 29 1 0 6.260694 -1.469319 0.361892 30 7 0 2.849629 0.214709 0.127353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0180025 0.1881565 0.1784713 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1098.4809598000 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1098.4643642555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 400 1.00D-06 NBFU= 400 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01375 SCF Done: E(RwB97XD) = -783.453229868 A.U. after 13 cycles Convg = 0.4023D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003155414 0.002344980 0.000335263 2 8 0.001814409 -0.004146244 -0.002013542 3 6 0.000177533 -0.000576058 -0.000237800 4 1 -0.000142538 0.000084900 -0.000464624 5 6 0.000473825 0.000644286 -0.000295971 6 6 0.000175081 0.000034576 -0.000906086 7 6 0.000384576 0.000629739 0.000448791 8 6 -0.000436103 -0.000718660 -0.000552400 9 1 0.000097742 -0.000074548 -0.000447117 10 6 -0.000168468 0.000096098 0.001010798 11 1 0.000249986 0.000363279 0.000224829 12 6 -0.000630258 -0.000626055 0.000447326 13 1 -0.000192001 -0.000305109 -0.000245037 14 1 -0.000069807 0.000063120 0.000421151 15 1 -0.000279048 -0.000274440 0.000203288 16 8 -0.001210769 0.000178598 -0.000441018 17 1 0.001306242 0.000289197 0.000687025 18 8 0.002660864 0.001378561 0.001875292 19 1 -0.000503024 0.001388167 0.000580370 20 6 -0.001179760 -0.000085375 -0.000589022 21 6 -0.000511049 0.001173372 0.000436408 22 6 -0.000057574 -0.001114096 -0.000581736 23 1 -0.000190494 -0.000346385 -0.000200664 24 6 0.000926190 0.000255648 0.000472808 25 1 -0.000159113 0.000322834 0.000140796 26 6 0.001001686 -0.000341621 0.000098773 27 1 0.000048798 -0.000393869 -0.000207540 28 1 0.000342475 0.000199818 0.000241020 29 1 0.000301653 -0.000207565 0.000036067 30 7 -0.001075642 -0.000237147 -0.000477445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146244 RMS 0.000918495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004881895 RMS 0.000795891 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00230 0.00230 0.00230 0.00534 0.00739 Eigenvalues --- 0.01100 0.01513 0.01568 0.02122 0.02181 Eigenvalues --- 0.02193 0.02197 0.02203 0.02204 0.02206 Eigenvalues --- 0.02208 0.02210 0.02215 0.02248 0.02275 Eigenvalues --- 0.02287 0.02355 0.02407 0.02431 0.02496 Eigenvalues --- 0.03333 0.05751 0.06399 0.07924 0.11603 Eigenvalues --- 0.13829 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16374 0.18305 0.20438 Eigenvalues --- 0.21891 0.22000 0.22000 0.22000 0.22010 Eigenvalues --- 0.23475 0.23996 0.24990 0.25021 0.28100 Eigenvalues --- 0.30686 0.33498 0.34194 0.35280 0.35404 Eigenvalues --- 0.35442 0.35460 0.35481 0.35518 0.35600 Eigenvalues --- 0.35757 0.35805 0.35835 0.41651 0.42593 Eigenvalues --- 0.42723 0.44093 0.44316 0.45025 0.46817 Eigenvalues --- 0.47114 0.47120 0.47740 0.48527 0.52956 Eigenvalues --- 0.54483 0.57063 0.70747 0.845691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.42016904D-04. DIIS coeffs: 1.06335 -0.06335 Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.186 Iteration 1 RMS(Cart)= 0.11049493 RMS(Int)= 0.00233662 Iteration 2 RMS(Cart)= 0.01627646 RMS(Int)= 0.00003372 Iteration 3 RMS(Cart)= 0.00008364 RMS(Int)= 0.00000483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.33519 0.00488 -0.00006 0.01984 0.01978 2.35497 R2 2.92462 0.00018 -0.00002 0.00693 0.00691 2.93152 R3 2.41522 0.00309 -0.00005 0.01664 0.01659 2.43181 R4 2.07139 0.00048 -0.00002 0.00581 0.00579 2.07718 R5 2.86958 0.00049 -0.00002 0.00749 0.00746 2.87704 R6 2.66485 0.00054 -0.00002 0.00520 0.00518 2.67003 R7 2.63577 0.00134 -0.00004 0.01222 0.01218 2.64794 R8 2.63659 0.00134 -0.00004 0.01230 0.01226 2.64885 R9 2.63152 0.00141 -0.00004 0.01264 0.01261 2.64412 R10 2.05195 0.00046 -0.00002 0.00540 0.00538 2.05733 R11 2.63062 0.00140 -0.00004 0.01274 0.01270 2.64332 R12 2.05029 0.00049 -0.00002 0.00563 0.00561 2.05591 R13 2.63210 0.00147 -0.00004 0.01316 0.01312 2.64523 R14 2.05080 0.00044 -0.00002 0.00510 0.00509 2.05588 R15 2.63291 0.00145 -0.00004 0.01306 0.01302 2.64593 R16 2.05098 0.00043 -0.00002 0.00508 0.00506 2.05604 R17 2.05049 0.00044 -0.00002 0.00514 0.00512 2.05561 R18 1.83265 0.00150 -0.00003 0.01100 0.01097 1.84362 R19 2.77206 -0.00121 0.00001 -0.00608 -0.00606 2.76600 R20 2.08224 -0.00021 -0.00001 0.00270 0.00269 2.08493 R21 2.61451 0.00128 -0.00004 0.01305 0.01300 2.62752 R22 2.05063 0.00037 -0.00001 0.00463 0.00462 2.05525 R23 2.53065 0.00134 -0.00003 0.01079 0.01075 2.54141 R24 2.61087 0.00173 -0.00004 0.01355 0.01351 2.62438 R25 2.04551 0.00038 -0.00001 0.00441 0.00440 2.04991 R26 2.53039 0.00119 -0.00003 0.01072 0.01069 2.54108 R27 2.62908 0.00155 -0.00004 0.01304 0.01300 2.64208 R28 2.04471 0.00045 -0.00002 0.00509 0.00507 2.04978 R29 2.63252 0.00151 -0.00004 0.01289 0.01285 2.64537 R30 2.04468 0.00046 -0.00002 0.00516 0.00514 2.04982 R31 2.04827 0.00036 -0.00001 0.00457 0.00456 2.05282 A1 2.08408 0.00049 0.00000 -0.00067 -0.00067 2.08341 A2 2.20429 -0.00140 0.00001 -0.00372 -0.00371 2.20058 A3 1.99481 0.00091 -0.00001 0.00439 0.00438 1.99919 A4 1.86225 0.00003 -0.00001 0.00178 0.00177 1.86402 A5 1.91473 0.00019 -0.00001 0.00387 0.00386 1.91859 A6 1.92575 -0.00012 0.00000 -0.00157 -0.00156 1.92419 A7 1.89876 0.00001 0.00000 0.00013 0.00012 1.89888 A8 1.90600 0.00002 0.00001 -0.00184 -0.00184 1.90417 A9 1.95385 -0.00011 0.00001 -0.00218 -0.00218 1.95167 A10 2.10479 0.00002 0.00000 0.00000 0.00000 2.10479 A11 2.09988 -0.00006 0.00000 0.00002 0.00002 2.09991 A12 2.07818 0.00004 0.00000 -0.00002 -0.00002 2.07816 A13 2.10453 -0.00001 0.00000 0.00015 0.00015 2.10468 A14 2.08707 0.00002 0.00000 0.00019 0.00019 2.08725 A15 2.09158 -0.00001 0.00000 -0.00034 -0.00034 2.09124 A16 2.10247 0.00003 0.00000 0.00044 0.00044 2.10291 A17 2.08201 -0.00006 0.00000 -0.00116 -0.00115 2.08086 A18 2.09865 0.00003 0.00000 0.00073 0.00073 2.09938 A19 2.09607 -0.00001 0.00000 -0.00013 -0.00012 2.09594 A20 2.09089 -0.00001 0.00000 -0.00032 -0.00032 2.09058 A21 2.09620 0.00003 0.00000 0.00044 0.00044 2.09664 A22 2.09817 -0.00004 0.00000 -0.00045 -0.00045 2.09772 A23 2.08918 0.00000 0.00000 -0.00029 -0.00029 2.08889 A24 2.09584 0.00004 0.00000 0.00075 0.00074 2.09658 A25 2.08693 -0.00001 0.00000 0.00000 0.00000 2.08693 A26 2.09777 0.00000 0.00000 -0.00006 -0.00006 2.09771 A27 2.09846 0.00000 0.00000 0.00006 0.00006 2.09853 A28 1.82687 0.00024 -0.00004 0.01115 0.01112 1.83799 A29 1.94670 -0.00340 0.00001 -0.00642 -0.00642 1.94028 A30 2.18341 -0.00025 0.00000 -0.00103 -0.00102 2.18239 A31 2.09661 0.00001 0.00000 -0.00051 -0.00051 2.09611 A32 2.00316 0.00024 0.00000 0.00153 0.00153 2.00469 A33 2.15061 0.00022 0.00000 0.00034 0.00034 2.15095 A34 2.09988 -0.00028 0.00000 -0.00079 -0.00079 2.09909 A35 2.03269 0.00007 0.00000 0.00045 0.00045 2.03314 A36 2.07414 -0.00012 0.00000 0.00019 0.00019 2.07434 A37 2.08980 0.00004 0.00000 0.00003 0.00003 2.08983 A38 2.11924 0.00007 0.00000 -0.00022 -0.00022 2.11902 A39 2.07186 0.00001 0.00000 0.00029 0.00029 2.07215 A40 2.09174 0.00001 0.00000 0.00027 0.00027 2.09201 A41 2.11959 -0.00002 0.00000 -0.00056 -0.00056 2.11903 A42 2.09086 0.00007 0.00000 -0.00063 -0.00063 2.09024 A43 2.09750 -0.00008 0.00000 0.00039 0.00039 2.09788 A44 2.09482 0.00001 0.00000 0.00024 0.00024 2.09506 A45 2.05337 -0.00077 0.00000 -0.00095 -0.00095 2.05242 A46 2.09680 0.00046 0.00000 -0.00049 -0.00049 2.09631 A47 2.13301 0.00031 0.00000 0.00144 0.00144 2.13445 A48 3.14618 -0.00361 -0.00044 -0.13725 -0.13769 3.00849 A49 3.15111 -0.00004 -0.00001 0.00118 0.00115 3.15226 D1 -0.91461 -0.00004 0.00000 0.00093 0.00093 -0.91368 D2 1.13946 0.00009 -0.00001 0.00412 0.00412 1.14357 D3 -2.98318 -0.00001 0.00000 0.00295 0.00294 -2.98024 D4 2.22734 0.00000 0.00000 0.00276 0.00276 2.23010 D5 -2.00178 0.00012 -0.00001 0.00595 0.00594 -1.99584 D6 0.15877 0.00003 -0.00001 0.00478 0.00477 0.16354 D7 -0.00838 0.00003 0.00000 0.00155 0.00154 -0.00683 D8 3.13283 -0.00001 0.00000 -0.00043 -0.00043 3.13241 D9 -1.60001 -0.00008 0.00001 -0.00289 -0.00289 -1.60290 D10 1.51352 -0.00008 0.00001 -0.00296 -0.00295 1.51057 D11 0.43115 0.00006 0.00000 0.00147 0.00147 0.43261 D12 -2.73851 0.00006 0.00000 0.00140 0.00140 -2.73711 D13 2.53916 0.00002 0.00001 -0.00214 -0.00213 2.53703 D14 -0.63050 0.00002 0.00001 -0.00220 -0.00220 -0.63269 D15 -0.11450 -0.00005 0.00001 -0.00347 -0.00346 -0.11796 D16 -2.15612 -0.00002 0.00001 -0.00363 -0.00361 -2.15974 D17 2.02326 0.00002 0.00000 -0.00114 -0.00114 2.02212 D18 3.10599 -0.00001 0.00000 -0.00161 -0.00160 3.10439 D19 -0.03442 0.00001 0.00000 0.00087 0.00086 -0.03355 D20 -0.00789 -0.00001 0.00000 -0.00154 -0.00154 -0.00942 D21 3.13489 0.00001 0.00000 0.00093 0.00093 3.13582 D22 -3.10733 0.00001 0.00000 0.00145 0.00145 -3.10588 D23 0.04538 0.00000 0.00000 -0.00029 -0.00029 0.04509 D24 0.00662 0.00001 0.00000 0.00139 0.00139 0.00801 D25 -3.12385 -0.00001 0.00000 -0.00036 -0.00036 -3.12421 D26 0.00408 0.00001 0.00000 0.00087 0.00087 0.00495 D27 3.13832 0.00001 0.00000 0.00122 0.00122 3.13954 D28 -3.13871 -0.00002 0.00000 -0.00161 -0.00160 -3.14031 D29 -0.00447 -0.00001 0.00000 -0.00125 -0.00125 -0.00572 D30 -0.00156 0.00000 0.00000 -0.00057 -0.00056 -0.00212 D31 -3.13986 0.00000 0.00000 -0.00121 -0.00121 -3.14107 D32 3.12881 0.00001 0.00000 0.00119 0.00118 3.12999 D33 -0.00949 0.00001 0.00000 0.00054 0.00054 -0.00895 D34 0.00108 0.00000 0.00000 -0.00002 -0.00002 0.00106 D35 3.13650 0.00000 0.00000 -0.00021 -0.00021 3.13629 D36 -3.13313 0.00000 0.00000 -0.00038 -0.00038 -3.13351 D37 0.00229 0.00000 0.00000 -0.00056 -0.00056 0.00173 D38 -0.00233 0.00000 0.00000 -0.00013 -0.00013 -0.00246 D39 -3.13775 0.00000 0.00000 0.00006 0.00006 -3.13769 D40 3.13596 0.00000 0.00000 0.00052 0.00052 3.13647 D41 0.00054 0.00000 0.00000 0.00071 0.00070 0.00124 D42 -0.05724 0.00011 0.00003 -0.00143 -0.00143 -0.05868 D43 3.09104 0.00012 0.00003 -0.00054 -0.00048 3.09056 D44 3.13774 0.00003 0.00000 0.00055 0.00055 3.13830 D45 -0.00379 0.00002 0.00000 0.00042 0.00042 -0.00337 D46 -0.00098 0.00000 0.00000 -0.00036 -0.00036 -0.00135 D47 3.14066 -0.00001 0.00000 -0.00049 -0.00049 3.14017 D48 -3.13704 0.00002 0.00000 0.00003 0.00002 -3.13701 D49 0.00117 0.00002 0.00000 0.00041 0.00041 0.00158 D50 0.00713 -0.00001 0.00000 -0.00079 -0.00080 0.00634 D51 -3.13784 -0.00001 0.00000 -0.00041 -0.00041 -3.13825 D52 3.13984 -0.00002 0.00000 0.00001 0.00001 3.13984 D53 -0.00229 -0.00001 0.00000 0.00013 0.00013 -0.00217 D54 -0.00085 0.00002 0.00000 -0.00039 -0.00038 -0.00123 D55 3.14021 0.00003 0.00000 -0.00027 -0.00026 3.13994 D56 3.13789 -0.00003 0.00000 0.00036 0.00036 3.13826 D57 -0.00023 -0.00002 0.00000 -0.00003 -0.00003 -0.00027 D58 -0.00285 0.00000 0.00000 -0.00001 0.00000 -0.00285 D59 -3.14098 0.00001 0.00000 -0.00039 -0.00040 -3.14138 D60 -0.00009 0.00000 0.00000 -0.00005 -0.00005 -0.00014 D61 3.14119 -0.00002 0.00000 -0.00028 -0.00027 3.14092 D62 3.14145 0.00000 0.00000 0.00008 0.00008 3.14153 D63 -0.00046 -0.00002 0.00000 -0.00014 -0.00014 -0.00060 D64 0.00099 -0.00001 0.00000 0.00042 0.00042 0.00140 D65 -3.14029 0.00002 0.00000 0.00064 0.00064 -3.13965 D66 -3.14006 -0.00002 0.00000 0.00029 0.00029 -3.13976 D67 0.00184 0.00001 0.00000 0.00052 0.00052 0.00236 Item Value Threshold Converged? Maximum Force 0.004882 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.530207 0.001800 NO RMS Displacement 0.125053 0.001200 NO Predicted change in Energy=-8.638703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217981 0.690564 -0.721086 2 8 0 0.118634 -0.378063 -1.266730 3 6 0 -1.664807 1.217855 -0.908642 4 1 0 -1.857879 1.237952 -1.990561 5 6 0 -2.653667 0.264879 -0.251457 6 6 0 -3.237282 -0.775696 -0.986337 7 6 0 -2.966837 0.397261 1.108392 8 6 0 -4.111875 -1.678298 -0.371373 9 1 0 -3.004207 -0.883156 -2.044345 10 6 0 -3.842068 -0.502304 1.725928 11 1 0 -2.527899 1.214011 1.677485 12 6 0 -4.416682 -1.544479 0.988262 13 1 0 -4.559087 -2.480212 -0.954913 14 1 0 -4.076442 -0.387033 2.782120 15 1 0 -5.100243 -2.242296 1.466869 16 8 0 -1.777926 2.528988 -0.394371 17 1 0 -0.925071 2.708122 0.044201 18 8 0 0.531457 1.435467 0.013395 19 1 0 1.872071 0.864267 0.150918 20 6 0 2.886382 -0.875582 -0.436121 21 6 0 3.885724 0.842575 0.828165 22 6 0 4.065482 -1.612353 -0.423264 23 1 0 1.963242 -1.182936 -0.922128 24 6 0 5.091166 0.154505 0.874298 25 1 0 3.735057 1.810063 1.295047 26 6 0 5.180040 -1.090250 0.240014 27 1 0 4.104539 -2.573990 -0.923562 28 1 0 5.939493 0.585482 1.395076 29 1 0 6.112136 -1.647628 0.264314 30 7 0 2.829411 0.316803 0.183239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.246194 0.000000 3 C 1.551295 2.419884 0.000000 4 H 2.144869 2.653684 1.099194 0.000000 5 C 2.516808 3.021556 1.522465 2.145840 0.000000 6 C 3.366964 3.391003 2.540267 2.639317 1.401232 7 C 3.315000 3.970197 2.537141 3.397066 1.401710 8 C 4.571237 4.515471 3.829426 4.025764 2.432424 9 H 3.462754 3.257597 2.738259 2.411650 2.157617 10 C 4.532639 4.965742 3.826274 4.558265 2.431238 11 H 3.370884 4.266994 2.726352 3.728814 2.153482 12 C 5.054342 5.197558 4.336076 4.812772 2.814055 13 H 5.380864 5.137833 4.696243 4.711033 3.414821 14 H 5.321785 5.830260 4.691842 5.508274 3.413484 15 H 6.101253 6.179369 5.423828 5.880379 3.901834 16 O 2.433099 3.578952 1.412919 2.054505 2.431776 17 H 2.270723 3.511752 1.917294 2.678019 3.007473 18 O 1.286857 2.257883 2.391878 3.124704 3.403738 19 H 2.271318 2.574424 3.709070 4.317187 4.582955 20 C 3.488708 2.932212 5.031806 5.421376 5.659230 21 C 4.389041 4.479901 5.828012 6.410189 6.653041 22 C 4.872390 4.220488 6.409515 6.757727 6.978573 23 H 2.882387 2.041850 4.350485 4.647926 4.884856 24 C 5.569529 5.440010 7.067726 7.594110 7.827001 25 H 4.576525 4.942582 5.862208 6.511794 6.752411 26 C 5.764862 5.328726 7.314279 7.741336 7.965229 27 H 5.420561 4.563693 6.903887 7.156802 7.360995 28 H 6.511811 6.472715 7.970721 8.525683 8.755356 29 H 6.819717 6.314900 8.370642 8.771098 8.986823 30 N 3.200641 3.151756 4.711910 5.248296 5.500527 6 7 8 9 10 6 C 0.000000 7 C 2.415959 0.000000 8 C 1.399208 2.794417 0.000000 9 H 1.088693 3.403031 2.158243 0.000000 10 C 2.792291 1.398784 2.419593 3.880981 0.000000 11 H 3.399721 1.087939 3.882299 4.298487 2.162203 12 C 2.425088 2.426281 1.399794 3.410152 1.400165 13 H 2.157205 3.882312 1.087926 2.480947 3.407807 14 H 3.880273 2.155854 3.407806 4.968963 1.088008 15 H 3.411709 3.412798 2.161966 4.309205 2.162796 16 O 3.660748 2.866367 4.811351 3.983579 4.236163 17 H 4.306427 3.262114 5.437748 4.645655 4.652301 18 O 4.482421 3.809849 5.603937 4.702258 5.080890 19 H 5.485282 4.954784 6.522656 5.625901 6.082727 20 C 6.149144 6.185937 7.044440 6.106184 7.077134 21 C 7.526515 6.872730 8.470849 7.661633 7.895154 22 C 7.372069 7.472485 8.177787 7.289729 8.269256 23 H 5.216840 5.561089 6.120111 5.101450 6.416938 24 C 8.584304 8.065057 9.466088 8.667773 8.997741 25 H 7.778455 6.851732 8.747569 7.988908 7.933822 26 C 8.512002 8.326966 9.330555 8.499593 9.162535 27 H 7.559109 7.934830 8.283515 7.392520 8.629035 28 H 9.577950 8.912930 10.453470 9.694137 9.847420 29 H 9.472908 9.344612 10.243799 9.435149 10.125920 30 N 6.274251 5.870168 7.243581 6.358706 6.896337 11 12 13 14 15 11 H 0.000000 12 C 3.413473 0.000000 13 H 4.970164 2.161436 0.000000 14 H 2.486272 2.161799 4.310425 0.000000 15 H 4.313626 1.087781 2.492887 2.494004 0.000000 16 O 2.565971 5.046567 5.756835 4.886353 6.104682 17 H 2.732954 5.582760 6.412730 5.196857 6.630436 18 O 3.489684 5.857860 6.494906 5.676274 6.881465 19 H 4.670382 6.786135 7.332681 6.623730 7.745684 20 C 6.176420 7.470678 7.634068 7.686135 8.323187 21 C 6.480268 8.640232 9.248520 8.290113 9.522183 22 C 7.474902 8.599077 8.684413 8.835544 9.379762 23 H 5.716091 6.669613 6.650171 7.129706 7.531426 24 C 7.734198 9.659126 10.169323 9.379664 10.486210 25 H 6.302869 8.820313 9.605291 8.249736 9.721813 26 C 8.172408 9.636559 9.910118 9.624930 10.417130 27 H 8.068682 8.793530 8.664190 9.243555 9.515891 28 H 8.495384 10.580766 11.186649 10.158181 11.396370 29 H 9.210658 10.554181 10.772869 10.570505 11.292351 30 N 5.633696 7.524513 7.981766 7.412178 8.430664 16 17 18 19 20 16 O 0.000000 17 H 0.975600 0.000000 18 O 2.587529 1.934443 0.000000 19 H 4.048594 3.351894 1.463704 0.000000 20 C 5.774825 5.253647 3.329968 2.097740 0.000000 21 C 6.034527 5.219062 3.502354 2.124601 2.355667 22 C 7.162189 6.617450 4.687133 3.357735 1.390423 23 H 5.296531 4.941303 3.127499 2.313175 1.087592 24 C 7.377812 6.588257 4.813831 3.374850 2.763938 25 H 5.810677 4.907944 3.470736 2.382074 3.306037 26 C 7.868584 7.192937 5.295274 3.843271 2.400855 27 H 7.805371 7.357597 5.451656 4.237927 2.146182 28 H 8.157076 7.311136 5.646094 4.262578 3.848308 29 H 8.951595 8.279087 6.380628 4.929566 3.390008 30 N 5.143437 4.453524 2.561416 1.103296 1.344854 21 22 23 24 25 21 C 0.000000 22 C 2.761351 0.000000 23 H 3.295779 2.202879 0.000000 24 C 1.388762 2.420224 3.847051 0.000000 25 H 1.084764 3.843788 4.124710 2.181040 0.000000 26 C 2.399372 1.398130 3.421542 1.399868 3.407769 27 H 3.845692 1.084698 2.553465 3.413271 4.927339 28 H 2.146032 3.413027 4.930244 1.084716 2.523717 29 H 3.387617 2.159351 4.340150 2.159200 4.320711 30 N 1.344680 2.370097 2.054580 2.370535 2.070299 26 27 28 29 30 26 C 0.000000 27 H 2.170736 0.000000 28 H 2.172329 4.327285 0.000000 29 H 1.086307 2.509909 2.509024 0.000000 30 N 2.740160 3.347782 3.348634 3.826466 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219297 0.695428 -0.713146 2 8 0 0.112534 -0.366069 -1.275385 3 6 0 -1.664063 1.231485 -0.891505 4 1 0 -1.857790 1.268988 -1.972843 5 6 0 -2.656397 0.272606 -0.248292 6 6 0 -3.244801 -0.754152 -0.998626 7 6 0 -2.968090 0.385377 1.113663 8 6 0 -4.122689 -1.662486 -0.396941 9 1 0 -3.012894 -0.846309 -2.058333 10 6 0 -3.846603 -0.519957 1.717966 11 1 0 -2.525399 1.191478 1.694901 12 6 0 -4.426014 -1.548309 0.964815 13 1 0 -4.573604 -2.453497 -0.992392 14 1 0 -4.079779 -0.419956 2.775979 15 1 0 -5.112121 -2.250575 1.433161 16 8 0 -1.771422 2.535020 -0.357079 17 1 0 -0.917536 2.703888 0.083555 18 8 0 0.533708 1.425875 0.032126 19 1 0 1.872049 0.847120 0.159863 20 6 0 2.878773 -0.887667 -0.454576 21 6 0 3.886057 0.806747 0.835195 22 6 0 4.054833 -1.629393 -0.453912 23 1 0 1.954042 -1.183721 -0.944556 24 6 0 5.088681 0.113096 0.869859 25 1 0 3.739700 1.767562 1.316989 26 6 0 5.171987 -1.122127 0.216472 27 1 0 4.089581 -2.583386 -0.968945 28 1 0 5.939134 0.532530 1.396560 29 1 0 6.101792 -1.683642 0.231517 30 7 0 2.827144 0.295290 0.183061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9907882 0.1936490 0.1818734 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1100.1816189357 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1100.1649985373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01381 SCF Done: E(RwB97XD) = -783.451872062 A.U. after 15 cycles Convg = 0.4193D-08 -V/T = 2.0095 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004205497 -0.002127466 0.000712682 2 8 -0.006393823 0.009120061 0.003129543 3 6 0.001623859 0.000460284 0.000764559 4 1 0.000410108 -0.000173078 0.001589156 5 6 -0.001892016 -0.002374158 0.001579753 6 6 -0.000354902 0.000282363 0.003162714 7 6 -0.001132278 -0.002449552 -0.001589903 8 6 0.001333408 0.002772761 0.002081988 9 1 -0.000382141 0.000162811 0.001526680 10 6 0.000667465 -0.000358758 -0.003682512 11 1 -0.000728883 -0.001253694 -0.000836913 12 6 0.002418551 0.002422657 -0.001740251 13 1 0.000632333 0.001138272 0.000866116 14 1 0.000332331 -0.000169077 -0.001513411 15 1 0.000968868 0.000983988 -0.000681654 16 8 0.003085871 -0.000149725 0.001245117 17 1 -0.003444993 -0.002098011 -0.002282332 18 8 -0.006016140 -0.003680973 -0.004792893 19 1 -0.000759026 -0.003903284 -0.002289004 20 6 0.005639957 -0.000973248 0.001969723 21 6 0.001986878 -0.004102290 -0.001378540 22 6 0.001029097 0.004405311 0.002635152 23 1 0.000991609 0.001383423 0.000850172 24 6 -0.003324815 -0.000875722 -0.001644629 25 1 0.000127636 -0.001222524 -0.000664156 26 6 -0.003422855 0.001406834 -0.000369085 27 1 -0.000127285 0.001337793 0.000692876 28 1 -0.001236447 -0.000517520 -0.000736872 29 1 -0.001009317 0.000785027 -0.000042068 30 7 0.004771453 -0.000232505 0.001437991 ------------------------------------------------------------------- Cartesian Forces: Max 0.009120061 RMS 0.002421750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019619197 RMS 0.003146414 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.36D-03 DEPred=-8.64D-04 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.50D-01 DXMaxT set to 7.50D-02 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.75970. Iteration 1 RMS(Cart)= 0.09704410 RMS(Int)= 0.00169657 Iteration 2 RMS(Cart)= 0.00465014 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35497 -0.01091 -0.01503 0.00000 -0.01503 2.33994 R2 2.93152 -0.00362 -0.00525 0.00000 -0.00525 2.92628 R3 2.43181 -0.00682 -0.01260 0.00000 -0.01260 2.41921 R4 2.07718 -0.00163 -0.00440 0.00000 -0.00440 2.07278 R5 2.87704 -0.00231 -0.00567 0.00000 -0.00567 2.87137 R6 2.67003 -0.00244 -0.00394 0.00000 -0.00394 2.66609 R7 2.64794 -0.00519 -0.00925 0.00000 -0.00925 2.63869 R8 2.64885 -0.00508 -0.00931 0.00000 -0.00931 2.63954 R9 2.64412 -0.00515 -0.00958 0.00000 -0.00958 2.63454 R10 2.05733 -0.00158 -0.00409 0.00000 -0.00409 2.05325 R11 2.64332 -0.00526 -0.00965 0.00000 -0.00965 2.63367 R12 2.05591 -0.00167 -0.00426 0.00000 -0.00426 2.05164 R13 2.64523 -0.00531 -0.00997 0.00000 -0.00997 2.63526 R14 2.05588 -0.00156 -0.00386 0.00000 -0.00386 2.05202 R15 2.64593 -0.00524 -0.00989 0.00000 -0.00989 2.63604 R16 2.05604 -0.00156 -0.00384 0.00000 -0.00384 2.05219 R17 2.05561 -0.00154 -0.00389 0.00000 -0.00389 2.05172 R18 1.84362 -0.00443 -0.00833 0.00000 -0.00833 1.83529 R19 2.76600 0.00530 0.00461 0.00000 0.00461 2.77061 R20 2.08493 0.00410 -0.00204 0.00000 -0.00204 2.08288 R21 2.62752 -0.00437 -0.00988 0.00000 -0.00988 2.61764 R22 2.05525 -0.00161 -0.00351 0.00000 -0.00351 2.05174 R23 2.54141 -0.00426 -0.00817 0.00000 -0.00817 2.53324 R24 2.62438 -0.00592 -0.01026 0.00000 -0.01026 2.61412 R25 2.04991 -0.00139 -0.00334 0.00000 -0.00334 2.04657 R26 2.54108 -0.00361 -0.00812 0.00000 -0.00812 2.53296 R27 2.64208 -0.00586 -0.00988 0.00000 -0.00988 2.63220 R28 2.04978 -0.00151 -0.00385 0.00000 -0.00385 2.04593 R29 2.64537 -0.00565 -0.00976 0.00000 -0.00976 2.63561 R30 2.04982 -0.00152 -0.00391 0.00000 -0.00391 2.04591 R31 2.05282 -0.00127 -0.00346 0.00000 -0.00346 2.04936 A1 2.08341 -0.00264 0.00051 0.00000 0.00051 2.08392 A2 2.20058 0.00636 0.00282 0.00000 0.00282 2.20340 A3 1.99919 -0.00372 -0.00333 0.00000 -0.00333 1.99586 A4 1.86402 0.00005 -0.00134 0.00000 -0.00134 1.86268 A5 1.91859 -0.00042 -0.00293 0.00000 -0.00293 1.91566 A6 1.92419 -0.00015 0.00119 0.00000 0.00119 1.92537 A7 1.89888 0.00007 -0.00009 0.00000 -0.00009 1.89879 A8 1.90417 0.00011 0.00139 0.00000 0.00139 1.90556 A9 1.95167 0.00035 0.00165 0.00000 0.00165 1.95333 A10 2.10479 -0.00027 0.00000 0.00000 0.00000 2.10479 A11 2.09991 0.00000 -0.00002 0.00000 -0.00002 2.09989 A12 2.07816 0.00026 0.00002 0.00000 0.00002 2.07817 A13 2.10468 -0.00020 -0.00011 0.00000 -0.00011 2.10457 A14 2.08725 0.00013 -0.00014 0.00000 -0.00014 2.08711 A15 2.09124 0.00008 0.00026 0.00000 0.00026 2.09150 A16 2.10291 -0.00023 -0.00034 0.00000 -0.00034 2.10257 A17 2.08086 0.00017 0.00088 0.00000 0.00088 2.08173 A18 2.09938 0.00006 -0.00055 0.00000 -0.00055 2.09883 A19 2.09594 0.00001 0.00009 0.00000 0.00009 2.09604 A20 2.09058 0.00003 0.00024 0.00000 0.00024 2.09082 A21 2.09664 -0.00004 -0.00034 0.00000 -0.00034 2.09631 A22 2.09772 0.00004 0.00034 0.00000 0.00034 2.09806 A23 2.08889 -0.00002 0.00022 0.00000 0.00022 2.08911 A24 2.09658 -0.00002 -0.00056 0.00000 -0.00056 2.09601 A25 2.08693 0.00011 0.00000 0.00000 0.00000 2.08693 A26 2.09771 -0.00006 0.00005 0.00000 0.00005 2.09776 A27 2.09853 -0.00006 -0.00005 0.00000 -0.00005 2.09848 A28 1.83799 -0.00255 -0.00845 0.00000 -0.00845 1.82954 A29 1.94028 0.01854 0.00487 0.00000 0.00487 1.94516 A30 2.18239 0.00092 0.00078 0.00000 0.00078 2.18317 A31 2.09611 0.00019 0.00038 0.00000 0.00038 2.09649 A32 2.00469 -0.00111 -0.00116 0.00000 -0.00116 2.00352 A33 2.15095 -0.00073 -0.00026 0.00000 -0.00026 2.15069 A34 2.09909 0.00164 0.00060 0.00000 0.00060 2.09969 A35 2.03314 -0.00091 -0.00034 0.00000 -0.00034 2.03280 A36 2.07434 0.00087 -0.00015 0.00000 -0.00015 2.07419 A37 2.08983 -0.00050 -0.00002 0.00000 -0.00002 2.08981 A38 2.11902 -0.00037 0.00017 0.00000 0.00017 2.11919 A39 2.07215 -0.00005 -0.00022 0.00000 -0.00022 2.07193 A40 2.09201 -0.00008 -0.00021 0.00000 -0.00021 2.09180 A41 2.11903 0.00012 0.00043 0.00000 0.00043 2.11945 A42 2.09024 -0.00050 0.00048 0.00000 0.00048 2.09071 A43 2.09788 0.00038 -0.00029 0.00000 -0.00029 2.09759 A44 2.09506 0.00012 -0.00018 0.00000 -0.00018 2.09488 A45 2.05242 0.00596 0.00072 0.00000 0.00072 2.05314 A46 2.09631 -0.00381 0.00037 0.00000 0.00037 2.09668 A47 2.13445 -0.00215 -0.00109 0.00000 -0.00109 2.13336 A48 3.00849 0.01962 0.10460 0.00000 0.10460 3.11310 A49 3.15226 0.00045 -0.00087 0.00000 -0.00087 3.15139 D1 -0.91368 0.00013 -0.00071 0.00000 -0.00071 -0.91438 D2 1.14357 0.00001 -0.00313 0.00000 -0.00313 1.14044 D3 -2.98024 0.00006 -0.00224 0.00000 -0.00224 -2.98247 D4 2.23010 -0.00007 -0.00209 0.00000 -0.00209 2.22800 D5 -1.99584 -0.00019 -0.00451 0.00000 -0.00452 -2.00036 D6 0.16354 -0.00014 -0.00362 0.00000 -0.00362 0.15991 D7 -0.00683 -0.00022 -0.00117 0.00000 -0.00117 -0.00801 D8 3.13241 -0.00003 0.00032 0.00000 0.00032 3.13273 D9 -1.60290 0.00000 0.00219 0.00000 0.00219 -1.60070 D10 1.51057 0.00001 0.00224 0.00000 0.00224 1.51281 D11 0.43261 -0.00014 -0.00111 0.00000 -0.00111 0.43150 D12 -2.73711 -0.00013 -0.00106 0.00000 -0.00106 -2.73817 D13 2.53703 0.00026 0.00162 0.00000 0.00162 2.53865 D14 -0.63269 0.00027 0.00167 0.00000 0.00167 -0.63103 D15 -0.11796 0.00011 0.00263 0.00000 0.00263 -0.11533 D16 -2.15974 0.00008 0.00275 0.00000 0.00274 -2.15699 D17 2.02212 -0.00030 0.00087 0.00000 0.00087 2.02298 D18 3.10439 0.00007 0.00122 0.00000 0.00122 3.10560 D19 -0.03355 0.00000 -0.00066 0.00000 -0.00066 -0.03421 D20 -0.00942 0.00007 0.00117 0.00000 0.00117 -0.00826 D21 3.13582 0.00000 -0.00071 0.00000 -0.00071 3.13512 D22 -3.10588 -0.00008 -0.00110 0.00000 -0.00110 -3.10698 D23 0.04509 0.00001 0.00022 0.00000 0.00022 0.04531 D24 0.00801 -0.00008 -0.00105 0.00000 -0.00105 0.00696 D25 -3.12421 0.00000 0.00027 0.00000 0.00027 -3.12394 D26 0.00495 -0.00003 -0.00066 0.00000 -0.00066 0.00429 D27 3.13954 -0.00003 -0.00093 0.00000 -0.00093 3.13861 D28 -3.14031 0.00003 0.00122 0.00000 0.00122 -3.13909 D29 -0.00572 0.00004 0.00095 0.00000 0.00095 -0.00477 D30 -0.00212 0.00005 0.00043 0.00000 0.00043 -0.00169 D31 -3.14107 0.00005 0.00092 0.00000 0.00092 -3.14015 D32 3.12999 -0.00003 -0.00090 0.00000 -0.00090 3.12909 D33 -0.00895 -0.00004 -0.00041 0.00000 -0.00041 -0.00936 D34 0.00106 0.00001 0.00002 0.00000 0.00002 0.00108 D35 3.13629 0.00000 0.00016 0.00000 0.00016 3.13645 D36 -3.13351 0.00000 0.00029 0.00000 0.00029 -3.13322 D37 0.00173 -0.00001 0.00043 0.00000 0.00043 0.00215 D38 -0.00246 -0.00002 0.00010 0.00000 0.00010 -0.00236 D39 -3.13769 -0.00001 -0.00005 0.00000 -0.00005 -3.13774 D40 3.13647 -0.00001 -0.00039 0.00000 -0.00039 3.13608 D41 0.00124 0.00000 -0.00053 0.00000 -0.00053 0.00071 D42 -0.05868 -0.00037 0.00109 0.00000 0.00109 -0.05758 D43 3.09056 -0.00026 0.00036 0.00000 0.00035 3.09092 D44 3.13830 -0.00011 -0.00042 0.00000 -0.00042 3.13788 D45 -0.00337 -0.00008 -0.00032 0.00000 -0.00032 -0.00369 D46 -0.00135 0.00002 0.00027 0.00000 0.00028 -0.00107 D47 3.14017 0.00005 0.00037 0.00000 0.00037 3.14055 D48 -3.13701 -0.00001 -0.00002 0.00000 -0.00002 -3.13703 D49 0.00158 -0.00008 -0.00031 0.00000 -0.00032 0.00127 D50 0.00634 0.00011 0.00060 0.00000 0.00061 0.00695 D51 -3.13825 0.00004 0.00031 0.00000 0.00031 -3.13794 D52 3.13984 0.00004 -0.00001 0.00000 -0.00001 3.13984 D53 -0.00217 0.00001 -0.00010 0.00000 -0.00010 -0.00226 D54 -0.00123 -0.00004 0.00029 0.00000 0.00029 -0.00094 D55 3.13994 -0.00007 0.00020 0.00000 0.00020 3.14014 D56 3.13826 0.00003 -0.00028 0.00000 -0.00028 3.13798 D57 -0.00027 0.00009 0.00003 0.00000 0.00003 -0.00024 D58 -0.00285 -0.00005 0.00000 0.00000 0.00000 -0.00285 D59 -3.14138 0.00001 0.00030 0.00000 0.00030 -3.14107 D60 -0.00014 0.00002 0.00004 0.00000 0.00004 -0.00010 D61 3.14092 0.00006 0.00021 0.00000 0.00021 3.14113 D62 3.14153 -0.00001 -0.00006 0.00000 -0.00006 3.14147 D63 -0.00060 0.00003 0.00011 0.00000 0.00011 -0.00049 D64 0.00140 -0.00001 -0.00032 0.00000 -0.00032 0.00109 D65 -3.13965 -0.00005 -0.00049 0.00000 -0.00049 -3.14014 D66 -3.13976 0.00002 -0.00022 0.00000 -0.00022 -3.13999 D67 0.00236 -0.00002 -0.00039 0.00000 -0.00039 0.00197 Item Value Threshold Converged? Maximum Force 0.019619 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.406709 0.001800 NO RMS Displacement 0.095481 0.001200 NO Predicted change in Energy=-3.504158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254649 0.634929 -0.751638 2 8 0 0.030305 -0.424391 -1.325998 3 6 0 -1.683254 1.215581 -0.892497 4 1 0 -1.897889 1.268610 -1.966851 5 6 0 -2.685239 0.278839 -0.238805 6 6 0 -3.314962 -0.720262 -0.983791 7 6 0 -2.963596 0.385262 1.125816 8 6 0 -4.201929 -1.606759 -0.374660 9 1 0 -3.109148 -0.806761 -2.047138 10 6 0 -3.851008 -0.498600 1.737072 11 1 0 -2.488515 1.171227 1.704836 12 6 0 -4.472319 -1.498791 0.989126 13 1 0 -4.686668 -2.377182 -0.966787 14 1 0 -4.059351 -0.403608 2.798631 15 1 0 -5.166445 -2.185310 1.464180 16 8 0 -1.740555 2.514048 -0.343720 17 1 0 -0.873640 2.645861 0.073768 18 8 0 0.530333 1.335312 -0.022151 19 1 0 1.858682 0.722813 0.077382 20 6 0 2.992025 -0.951606 -0.465303 21 6 0 3.845985 0.825468 0.808706 22 6 0 4.208264 -1.612565 -0.413728 23 1 0 2.104751 -1.316050 -0.973973 24 6 0 5.084176 0.214551 0.893971 25 1 0 3.624253 1.783189 1.263112 26 6 0 5.265520 -1.021624 0.274147 27 1 0 4.319760 -2.571149 -0.904478 28 1 0 5.887848 0.698579 1.434302 29 1 0 6.227052 -1.520194 0.328666 30 7 0 2.845096 0.235102 0.140636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238243 0.000000 3 C 1.548519 2.411164 0.000000 4 H 2.139751 2.644783 1.096867 0.000000 5 C 2.509495 3.008438 1.519464 2.141427 0.000000 6 C 3.354989 3.375715 2.533435 2.632511 1.396337 7 C 3.305384 3.953527 2.530276 3.388307 1.396782 8 C 4.555030 4.496092 3.818047 4.013903 2.423692 9 H 3.450355 3.243827 2.730611 2.404321 2.151347 10 C 4.518005 4.944946 3.814735 4.544969 2.422296 11 H 3.363337 4.251635 2.719660 3.720162 2.147742 12 C 5.037040 5.175689 4.322870 4.798333 2.803826 13 H 5.363012 5.117837 4.683370 4.697788 3.404427 14 H 5.306480 5.808467 4.678893 5.493455 3.402931 15 H 6.081886 6.155659 5.408568 5.863872 3.889547 16 O 2.430104 3.568647 1.410836 2.051932 2.428908 17 H 2.260153 3.493265 1.906526 2.666464 2.997063 18 O 1.280190 2.246464 2.381555 3.111683 3.391604 19 H 2.271819 2.574590 3.705238 4.311450 4.576494 20 C 3.624909 3.128983 5.170824 5.576313 5.813486 21 C 4.391603 4.547364 5.798169 6.394699 6.637241 22 C 5.008293 4.438394 6.552680 6.928092 7.150412 23 H 3.069613 2.285237 4.556839 4.866971 5.101779 24 C 5.602482 5.556809 7.070477 7.618700 7.851823 25 H 4.519248 4.949077 5.756601 6.418061 6.657966 26 C 5.853945 5.506781 7.392672 7.847399 8.072725 27 H 5.588158 4.815151 7.097580 7.384548 7.591809 28 H 6.520173 6.571996 7.937435 8.515309 8.744901 29 H 6.915494 6.506794 8.458643 8.891653 9.109746 30 N 3.250297 3.241758 4.747068 5.292027 5.543509 6 7 8 9 10 6 C 0.000000 7 C 2.407505 0.000000 8 C 1.394141 2.784428 0.000000 9 H 1.086531 3.392601 2.152057 0.000000 10 C 2.782009 1.393680 2.410513 3.868535 0.000000 11 H 3.389610 1.085683 3.870051 4.286599 2.155400 12 C 2.416193 2.417558 1.394518 3.399418 1.394931 13 H 2.151105 3.870279 1.085882 2.474257 3.396800 14 H 3.867958 2.149722 3.396715 4.954482 1.085974 15 H 3.401017 3.402187 2.155538 4.296769 2.156348 16 O 3.653657 2.861311 4.800039 3.975230 4.226080 17 H 4.290602 3.253465 5.418798 4.627778 4.638851 18 O 4.465023 3.798416 5.583399 4.683468 5.065002 19 H 5.474955 4.946466 6.508629 5.615381 6.070171 20 C 6.332490 6.307796 7.224293 6.304561 7.202969 21 C 7.541981 6.831159 8.490288 7.693756 7.865032 22 C 7.597374 7.602440 8.410285 7.540680 8.415386 23 H 5.452371 5.743843 6.341758 5.347504 6.594624 24 C 8.657100 8.052921 9.547688 8.764916 9.003162 25 H 7.711585 6.735934 8.684651 7.937524 7.830117 26 C 8.677436 8.391843 9.507677 8.693077 9.247962 27 H 7.856274 8.118481 8.592435 7.720583 8.833725 28 H 9.620395 8.862359 10.506690 9.763832 9.816834 29 H 9.665012 9.419884 10.453028 9.660127 10.227148 30 N 6.334301 5.893559 7.301954 6.428441 6.922769 11 12 13 14 15 11 H 0.000000 12 C 3.402457 0.000000 13 H 4.955870 2.154789 0.000000 14 H 2.478714 2.155058 4.297313 0.000000 15 H 4.300648 1.085723 2.485277 2.486138 0.000000 16 O 2.561092 5.034073 5.743860 4.874823 6.090090 17 H 2.728140 5.564757 6.391627 5.183908 6.610722 18 O 3.481788 5.837924 6.472407 5.660906 6.859828 19 H 4.663454 6.771143 7.317230 6.610381 7.728700 20 C 6.265160 7.624382 7.825987 7.789446 8.473816 21 C 6.406909 8.638803 9.285231 8.244075 9.524617 22 C 7.555439 8.793945 8.944849 8.951776 9.578087 23 H 5.870320 6.866223 6.873822 7.284316 7.718193 24 C 7.675831 9.709336 10.278565 9.360232 10.543231 25 H 6.159184 8.740764 9.557853 8.134966 9.647062 26 C 8.184163 9.775705 10.120450 9.680299 10.563913 27 H 8.195517 9.057392 9.008732 9.413860 9.785065 28 H 8.394049 10.599986 11.271466 10.100643 11.424322 29 H 9.224895 10.719758 11.023697 10.637555 11.469243 30 N 5.636529 7.567753 8.048471 7.425919 8.473190 16 17 18 19 20 16 O 0.000000 17 H 0.971191 0.000000 18 O 2.578712 1.922986 0.000000 19 H 4.042320 3.341213 1.466142 0.000000 20 C 5.867099 5.308081 3.389145 2.093479 0.000000 21 C 5.948850 5.111636 3.455982 2.120082 2.347411 22 C 7.240324 6.648127 4.729746 3.348988 1.385195 23 H 5.463813 5.066094 3.227148 2.307133 1.085735 24 C 7.307293 6.486877 4.778376 3.365853 2.754024 25 H 5.647764 4.731784 3.380065 2.376467 3.296397 26 C 7.871965 7.154011 5.297635 3.832535 2.391751 27 H 7.931021 7.426005 5.513501 4.227427 2.139784 28 H 8.040512 7.166637 5.588350 4.251589 3.836327 29 H 8.956002 8.236553 6.381974 4.916999 3.379213 30 N 5.143578 4.432293 2.568091 1.102215 1.340532 21 22 23 24 25 21 C 0.000000 22 C 2.751290 0.000000 23 H 3.285718 2.196943 0.000000 24 C 1.383332 2.411567 3.835222 0.000000 25 H 1.082996 3.831972 4.113237 2.174458 0.000000 26 C 2.390101 1.392902 3.411005 1.394702 3.396879 27 H 3.833597 1.082658 2.546834 3.402774 4.913495 28 H 2.139317 3.402589 4.916335 1.082649 2.515859 29 H 3.376692 2.152948 4.328037 2.152922 4.308142 30 N 1.340384 2.362080 2.048545 2.362502 2.064852 26 27 28 29 30 26 C 0.000000 27 H 2.164405 0.000000 28 H 2.166183 4.315080 0.000000 29 H 1.084476 2.502581 2.502088 0.000000 30 N 2.730502 3.337955 3.338671 3.814976 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254728 0.634274 -0.751980 2 8 0 0.030016 -0.425514 -1.325579 3 6 0 -1.683197 1.215144 -0.893315 4 1 0 -1.897772 1.267462 -1.967716 5 6 0 -2.685421 0.279087 -0.239008 6 6 0 -3.315332 -0.720399 -0.983316 7 6 0 -2.963817 0.386536 1.125526 8 6 0 -4.202524 -1.606269 -0.373600 9 1 0 -3.109488 -0.807695 -2.046593 10 6 0 -3.851454 -0.496696 1.737364 11 1 0 -2.488587 1.172804 1.704012 12 6 0 -4.472953 -1.497277 0.990097 13 1 0 -4.687408 -2.377001 -0.965206 14 1 0 -4.059824 -0.400908 2.798847 15 1 0 -5.167254 -2.183306 1.465603 16 8 0 -1.740235 2.514012 -0.345457 17 1 0 -0.873309 2.645926 0.071977 18 8 0 0.530376 1.334998 -0.022952 19 1 0 1.858584 0.722274 0.077074 20 6 0 2.991579 -0.952781 -0.464375 21 6 0 3.845877 0.825002 0.808417 22 6 0 4.207669 -1.613974 -0.412279 23 1 0 2.104248 -1.317387 -0.972829 24 6 0 5.083928 0.213870 0.894171 25 1 0 3.624337 1.783094 1.262136 26 6 0 5.265025 -1.022782 0.275228 27 1 0 4.318974 -2.572929 -0.902346 28 1 0 5.887683 0.698101 1.434196 29 1 0 6.226443 -1.521528 0.330143 30 7 0 2.844887 0.234388 0.140718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0113846 0.1893303 0.1791717 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1098.7208919526 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1098.7042895996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453357736 A.U. after 14 cycles Convg = 0.8791D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334629 0.000981302 0.000267503 2 8 0.000400810 -0.000935725 -0.000487111 3 6 0.000545354 -0.000318148 0.000012847 4 1 -0.000002689 0.000006459 0.000024573 5 6 -0.000123673 -0.000082295 0.000140599 6 6 0.000062146 0.000059268 0.000109361 7 6 -0.000006112 -0.000119780 -0.000051880 8 6 0.000022455 0.000116456 0.000092643 9 1 -0.000009091 -0.000026100 0.000030298 10 6 -0.000011872 0.000021220 -0.000158309 11 1 -0.000004594 -0.000009197 -0.000039359 12 6 0.000144977 0.000098223 -0.000077174 13 1 0.000022580 0.000026304 0.000031108 14 1 0.000018736 0.000016205 -0.000045045 15 1 0.000024737 0.000022666 -0.000008181 16 8 -0.000142629 0.000055423 -0.000055121 17 1 0.000079792 -0.000214497 -0.000016404 18 8 0.000594710 0.000241806 0.000313043 19 1 -0.000642412 0.000143076 -0.000138142 20 6 0.000216304 -0.000143535 0.000026889 21 6 0.000211322 -0.000077001 0.000006194 22 6 -0.000001736 0.000171795 0.000100382 23 1 -0.000003737 0.000081624 0.000030255 24 6 -0.000142570 -0.000067224 -0.000082794 25 1 -0.000024221 -0.000041161 -0.000039113 26 6 -0.000120955 0.000060646 -0.000007320 27 1 0.000004662 0.000020607 0.000018496 28 1 -0.000009351 -0.000000431 -0.000015925 29 1 -0.000029562 0.000030104 0.000008730 30 7 0.000261247 -0.000118089 0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334629 RMS 0.000258366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001113987 RMS 0.000143300 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00534 0.01099 Eigenvalues --- 0.01513 0.01565 0.02117 0.02181 0.02193 Eigenvalues --- 0.02196 0.02203 0.02204 0.02206 0.02208 Eigenvalues --- 0.02210 0.02215 0.02248 0.02275 0.02287 Eigenvalues --- 0.02355 0.02407 0.02431 0.02496 0.03333 Eigenvalues --- 0.05679 0.05790 0.06399 0.07932 0.12430 Eigenvalues --- 0.15988 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16153 0.18312 0.20385 0.21637 Eigenvalues --- 0.21999 0.22000 0.22000 0.22004 0.23156 Eigenvalues --- 0.23475 0.24989 0.25003 0.28087 0.30700 Eigenvalues --- 0.30879 0.34215 0.35289 0.35392 0.35442 Eigenvalues --- 0.35460 0.35480 0.35514 0.35587 0.35631 Eigenvalues --- 0.35790 0.35835 0.35928 0.42600 0.42716 Eigenvalues --- 0.44094 0.44239 0.44550 0.46816 0.47102 Eigenvalues --- 0.47115 0.47749 0.48213 0.50799 0.53780 Eigenvalues --- 0.55928 0.57082 0.72872 0.864001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.83502356D-06 EMin= 2.29984117D-03 Quartic linear search produced a step of -0.02063. Iteration 1 RMS(Cart)= 0.00606349 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33994 0.00111 -0.00010 0.00153 0.00143 2.34137 R2 2.92628 -0.00069 -0.00003 -0.00235 -0.00238 2.92390 R3 2.41921 0.00046 -0.00008 0.00086 0.00078 2.41999 R4 2.07278 -0.00003 -0.00003 0.00001 -0.00002 2.07276 R5 2.87137 -0.00018 -0.00004 -0.00045 -0.00049 2.87088 R6 2.66609 -0.00016 -0.00003 -0.00028 -0.00030 2.66579 R7 2.63869 -0.00025 -0.00006 -0.00034 -0.00040 2.63830 R8 2.63954 -0.00023 -0.00006 -0.00029 -0.00036 2.63918 R9 2.63454 -0.00019 -0.00006 -0.00021 -0.00027 2.63428 R10 2.05325 -0.00003 -0.00003 0.00001 -0.00002 2.05323 R11 2.63367 -0.00022 -0.00006 -0.00027 -0.00034 2.63334 R12 2.05164 -0.00003 -0.00003 0.00000 -0.00002 2.05162 R13 2.63526 -0.00019 -0.00007 -0.00019 -0.00025 2.63500 R14 2.05202 -0.00005 -0.00003 -0.00005 -0.00007 2.05195 R15 2.63604 -0.00018 -0.00006 -0.00018 -0.00024 2.63580 R16 2.05219 -0.00005 -0.00003 -0.00006 -0.00008 2.05211 R17 2.05172 -0.00004 -0.00003 -0.00002 -0.00004 2.05168 R18 1.83529 0.00004 -0.00005 0.00025 0.00019 1.83548 R19 2.77061 -0.00027 0.00003 -0.00254 -0.00251 2.76810 R20 2.08288 0.00038 -0.00001 0.00111 0.00110 2.08398 R21 2.61764 -0.00016 -0.00006 -0.00015 -0.00021 2.61743 R22 2.05174 -0.00004 -0.00002 -0.00003 -0.00006 2.05169 R23 2.53324 -0.00006 -0.00005 0.00006 0.00001 2.53324 R24 2.61412 -0.00019 -0.00007 -0.00017 -0.00024 2.61388 R25 2.04657 -0.00005 -0.00002 -0.00007 -0.00010 2.04647 R26 2.53296 -0.00003 -0.00005 0.00011 0.00006 2.53301 R27 2.63220 -0.00018 -0.00006 -0.00018 -0.00024 2.63196 R28 2.04593 -0.00002 -0.00003 0.00002 -0.00001 2.04592 R29 2.63561 -0.00019 -0.00006 -0.00020 -0.00026 2.63534 R30 2.04591 -0.00002 -0.00003 0.00003 0.00001 2.04592 R31 2.04936 -0.00004 -0.00002 -0.00004 -0.00006 2.04930 A1 2.08392 0.00015 0.00000 0.00064 0.00064 2.08457 A2 2.20340 -0.00019 0.00002 -0.00095 -0.00093 2.20247 A3 1.99586 0.00004 -0.00002 0.00031 0.00029 1.99615 A4 1.86268 0.00002 -0.00001 0.00056 0.00055 1.86323 A5 1.91566 0.00009 -0.00002 0.00029 0.00027 1.91593 A6 1.92537 -0.00014 0.00001 -0.00114 -0.00113 1.92424 A7 1.89879 0.00001 0.00000 0.00062 0.00062 1.89941 A8 1.90556 0.00004 0.00001 0.00027 0.00028 1.90584 A9 1.95333 -0.00003 0.00001 -0.00052 -0.00051 1.95282 A10 2.10479 -0.00005 0.00000 -0.00017 -0.00017 2.10461 A11 2.09989 -0.00004 0.00000 -0.00016 -0.00016 2.09972 A12 2.07817 0.00009 0.00000 0.00035 0.00035 2.07852 A13 2.10457 -0.00005 0.00000 -0.00022 -0.00022 2.10435 A14 2.08711 0.00004 0.00000 0.00021 0.00021 2.08733 A15 2.09150 0.00001 0.00000 0.00001 0.00001 2.09151 A16 2.10257 -0.00004 0.00000 -0.00016 -0.00016 2.10241 A17 2.08173 0.00000 0.00001 -0.00008 -0.00007 2.08167 A18 2.09883 0.00004 0.00000 0.00023 0.00022 2.09905 A19 2.09604 -0.00001 0.00000 -0.00002 -0.00002 2.09601 A20 2.09082 0.00000 0.00000 -0.00002 -0.00002 2.09080 A21 2.09631 0.00001 0.00000 0.00005 0.00004 2.09635 A22 2.09806 -0.00001 0.00000 -0.00007 -0.00006 2.09799 A23 2.08911 -0.00001 0.00000 -0.00007 -0.00007 2.08904 A24 2.09601 0.00002 0.00000 0.00013 0.00013 2.09615 A25 2.08693 0.00002 0.00000 0.00012 0.00012 2.08705 A26 2.09776 -0.00001 0.00000 -0.00008 -0.00008 2.09768 A27 2.09848 -0.00001 0.00000 -0.00004 -0.00005 2.09843 A28 1.82954 -0.00040 -0.00006 -0.00232 -0.00238 1.82716 A29 1.94516 -0.00017 0.00003 -0.00179 -0.00175 1.94340 A30 2.18317 0.00008 0.00001 0.00041 0.00041 2.18358 A31 2.09649 0.00001 0.00000 0.00006 0.00006 2.09655 A32 2.00352 -0.00008 -0.00001 -0.00046 -0.00047 2.00305 A33 2.15069 0.00002 0.00000 0.00019 0.00019 2.15088 A34 2.09969 0.00002 0.00000 0.00008 0.00009 2.09978 A35 2.03280 -0.00005 0.00000 -0.00027 -0.00028 2.03252 A36 2.07419 0.00002 0.00000 0.00005 0.00005 2.07424 A37 2.08981 -0.00001 0.00000 0.00000 0.00000 2.08980 A38 2.11919 -0.00002 0.00000 -0.00005 -0.00005 2.11914 A39 2.07193 0.00001 0.00000 0.00003 0.00003 2.07196 A40 2.09180 0.00000 0.00000 0.00003 0.00002 2.09183 A41 2.11945 -0.00001 0.00000 -0.00006 -0.00005 2.11940 A42 2.09071 0.00001 0.00000 -0.00001 0.00000 2.09071 A43 2.09759 0.00000 0.00000 0.00005 0.00005 2.09764 A44 2.09488 -0.00001 0.00000 -0.00004 -0.00005 2.09483 A45 2.05314 0.00008 0.00000 0.00023 0.00024 2.05338 A46 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09667 A47 2.13336 -0.00007 -0.00001 -0.00022 -0.00023 2.13313 A48 3.11310 0.00018 0.00068 0.00259 0.00327 3.11637 A49 3.15139 -0.00001 -0.00001 -0.00437 -0.00438 3.14701 D1 -0.91438 -0.00001 0.00000 0.00158 0.00158 -0.91280 D2 1.14044 0.00006 -0.00002 0.00279 0.00277 1.14321 D3 -2.98247 0.00000 -0.00001 0.00155 0.00154 -2.98093 D4 2.22800 -0.00005 -0.00001 -0.00206 -0.00207 2.22593 D5 -2.00036 0.00002 -0.00003 -0.00086 -0.00089 -2.00124 D6 0.15991 -0.00004 -0.00002 -0.00209 -0.00211 0.15780 D7 -0.00801 -0.00001 -0.00001 -0.00141 -0.00142 -0.00942 D8 3.13273 0.00004 0.00000 0.00253 0.00253 3.13526 D9 -1.60070 -0.00008 0.00001 -0.00223 -0.00221 -1.60292 D10 1.51281 -0.00007 0.00001 -0.00178 -0.00176 1.51105 D11 0.43150 0.00000 -0.00001 -0.00104 -0.00105 0.43045 D12 -2.73817 0.00001 -0.00001 -0.00059 -0.00059 -2.73877 D13 2.53865 0.00005 0.00001 -0.00062 -0.00061 2.53804 D14 -0.63103 0.00005 0.00001 -0.00017 -0.00016 -0.63118 D15 -0.11533 -0.00004 0.00002 -0.00157 -0.00155 -0.11688 D16 -2.15699 -0.00001 0.00002 -0.00175 -0.00173 -2.15872 D17 2.02298 -0.00003 0.00001 -0.00237 -0.00236 2.02062 D18 3.10560 0.00002 0.00001 0.00099 0.00100 3.10660 D19 -0.03421 0.00001 0.00000 0.00064 0.00063 -0.03358 D20 -0.00826 0.00002 0.00001 0.00055 0.00056 -0.00770 D21 3.13512 0.00000 0.00000 0.00020 0.00020 3.13531 D22 -3.10698 -0.00002 -0.00001 -0.00109 -0.00109 -3.10808 D23 0.04531 -0.00001 0.00000 -0.00043 -0.00043 0.04488 D24 0.00696 -0.00002 -0.00001 -0.00065 -0.00066 0.00630 D25 -3.12394 0.00000 0.00000 0.00001 0.00001 -3.12393 D26 0.00429 -0.00001 0.00000 -0.00043 -0.00043 0.00386 D27 3.13861 -0.00001 -0.00001 -0.00021 -0.00021 3.13840 D28 -3.13909 0.00000 0.00001 -0.00008 -0.00007 -3.13916 D29 -0.00477 0.00000 0.00001 0.00015 0.00015 -0.00462 D30 -0.00169 0.00002 0.00000 0.00063 0.00063 -0.00106 D31 -3.14015 0.00001 0.00001 0.00030 0.00030 -3.13984 D32 3.12909 0.00000 -0.00001 -0.00003 -0.00004 3.12905 D33 -0.00936 -0.00001 0.00000 -0.00037 -0.00037 -0.00973 D34 0.00108 0.00001 0.00000 0.00039 0.00040 0.00147 D35 3.13645 0.00000 0.00000 0.00011 0.00011 3.13656 D36 -3.13322 0.00000 0.00000 0.00017 0.00017 -3.13305 D37 0.00215 0.00000 0.00000 -0.00012 -0.00012 0.00204 D38 -0.00236 -0.00001 0.00000 -0.00050 -0.00050 -0.00286 D39 -3.13774 0.00000 0.00000 -0.00021 -0.00021 -3.13794 D40 3.13608 0.00000 0.00000 -0.00016 -0.00017 3.13591 D41 0.00071 0.00000 0.00000 0.00013 0.00012 0.00083 D42 -0.05758 0.00001 0.00001 0.00581 0.00581 -0.05177 D43 3.09092 0.00001 0.00000 0.00415 0.00415 3.09507 D44 3.13788 -0.00001 0.00000 -0.00027 -0.00027 3.13761 D45 -0.00369 -0.00001 0.00000 -0.00017 -0.00017 -0.00386 D46 -0.00107 0.00000 0.00000 0.00010 0.00011 -0.00097 D47 3.14055 0.00001 0.00000 0.00020 0.00021 3.14075 D48 -3.13703 0.00000 0.00000 -0.00002 -0.00002 -3.13705 D49 0.00127 0.00000 0.00000 -0.00001 -0.00001 0.00126 D50 0.00695 0.00001 0.00000 0.00032 0.00032 0.00726 D51 -3.13794 0.00001 0.00000 0.00033 0.00033 -3.13761 D52 3.13984 0.00000 0.00000 -0.00005 -0.00005 3.13979 D53 -0.00226 0.00000 0.00000 -0.00014 -0.00014 -0.00240 D54 -0.00094 0.00000 0.00000 0.00013 0.00013 -0.00081 D55 3.14014 0.00000 0.00000 0.00004 0.00004 3.14018 D56 3.13798 0.00000 0.00000 -0.00010 -0.00010 3.13788 D57 -0.00024 0.00000 0.00000 -0.00011 -0.00011 -0.00035 D58 -0.00285 0.00000 0.00000 0.00006 0.00006 -0.00279 D59 -3.14107 0.00000 0.00000 0.00005 0.00005 -3.14102 D60 -0.00010 0.00000 0.00000 -0.00009 -0.00009 -0.00019 D61 3.14113 0.00000 0.00000 -0.00004 -0.00004 3.14109 D62 3.14147 0.00000 0.00000 -0.00019 -0.00019 3.14128 D63 -0.00049 0.00000 0.00000 -0.00014 -0.00014 -0.00063 D64 0.00109 0.00000 0.00000 -0.00003 -0.00003 0.00106 D65 -3.14014 0.00000 0.00000 -0.00008 -0.00008 -3.14022 D66 -3.13999 0.00000 0.00000 0.00006 0.00006 -3.13992 D67 0.00197 0.00000 0.00000 0.00002 0.00001 0.00198 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.019462 0.001800 NO RMS Displacement 0.006053 0.001200 NO Predicted change in Energy=-4.656108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254855 0.629526 -0.748110 2 8 0 0.031667 -0.430524 -1.321975 3 6 0 -1.681432 1.210925 -0.892557 4 1 0 -1.894323 1.263043 -1.967292 5 6 0 -2.685641 0.277228 -0.238526 6 6 0 -3.317118 -0.720901 -0.982937 7 6 0 -2.964524 0.386051 1.125606 8 6 0 -4.207148 -1.603953 -0.373596 9 1 0 -3.110643 -0.809254 -2.045994 10 6 0 -3.855068 -0.494285 1.736986 11 1 0 -2.487775 1.171551 1.703864 12 6 0 -4.478282 -1.493617 0.989715 13 1 0 -4.693530 -2.373685 -0.965206 14 1 0 -4.064082 -0.397344 2.798194 15 1 0 -5.174772 -2.177587 1.464933 16 8 0 -1.737059 2.509874 -0.345159 17 1 0 -0.870371 2.637708 0.074270 18 8 0 0.530517 1.331286 -0.019643 19 1 0 1.856929 0.717611 0.078938 20 6 0 2.996713 -0.951367 -0.469412 21 6 0 3.843924 0.823371 0.812119 22 6 0 4.214981 -1.608469 -0.419465 23 1 0 2.110930 -1.316211 -0.980326 24 6 0 5.083861 0.216102 0.896024 25 1 0 3.618581 1.778508 1.270053 26 6 0 5.269667 -1.016911 0.271557 27 1 0 4.330058 -2.564668 -0.914016 28 1 0 5.885582 0.700558 1.438873 29 1 0 6.232751 -1.512534 0.324911 30 7 0 2.845341 0.232488 0.141004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239000 0.000000 3 C 1.547259 2.411112 0.000000 4 H 2.139066 2.644625 1.096856 0.000000 5 C 2.508488 3.009740 1.519205 2.141645 0.000000 6 C 3.355034 3.378406 2.532902 2.632362 1.396127 7 C 3.303392 3.954062 2.529768 3.388283 1.396594 8 C 4.555142 4.499324 3.817343 4.013563 2.423235 9 H 3.451103 3.246806 2.730235 2.404171 2.151280 10 C 4.516657 4.946515 3.814045 4.544710 2.421867 11 H 3.360342 4.250874 2.719034 3.719938 2.147521 12 C 5.036379 5.178196 4.322022 4.797906 2.803218 13 H 5.363603 5.121586 4.682675 4.697395 3.403971 14 H 5.304804 5.809651 4.678162 5.493140 3.402472 15 H 6.081367 6.158416 5.407698 5.863398 3.888915 16 O 2.427963 3.567702 1.410676 2.051983 2.428145 17 H 2.255651 3.489587 1.904806 2.665738 2.994147 18 O 1.280602 2.246974 2.381005 3.110923 3.391552 19 H 2.269670 2.571450 3.702318 4.307719 4.574895 20 C 3.626236 3.128840 5.171034 5.574001 5.818239 21 C 4.389975 4.545318 5.795315 6.391081 6.636064 22 C 5.009597 4.438715 6.552898 6.925672 7.155919 23 H 3.071930 2.285716 4.558084 4.865049 5.108464 24 C 5.601428 5.555386 7.068089 7.615098 7.852141 25 H 4.516265 4.946148 5.752318 6.413908 6.653786 26 C 5.854129 5.506346 7.391630 7.844322 8.076009 27 H 5.590334 4.816344 7.098843 7.382661 7.599520 28 H 6.518659 6.570384 7.934465 8.511479 8.744069 29 H 6.915839 6.506645 8.457763 8.888608 9.113640 30 N 3.249519 3.239854 4.745235 5.288796 5.544169 6 7 8 9 10 6 C 0.000000 7 C 2.407410 0.000000 8 C 1.393999 2.784213 0.000000 9 H 1.086521 3.392514 2.151926 0.000000 10 C 2.781857 1.393501 2.410370 3.868373 0.000000 11 H 3.389408 1.085671 3.869820 4.286372 2.155364 12 C 2.415936 2.417247 1.394383 3.399164 1.394803 13 H 2.150934 3.870026 1.085844 2.474081 3.396617 14 H 3.867764 2.149485 3.396560 4.954278 1.085931 15 H 3.400717 3.401850 2.155351 4.296460 2.156186 16 O 3.652569 2.860148 4.798513 3.974441 4.224484 17 H 4.287717 3.249730 5.415382 4.625569 4.634914 18 O 4.465837 3.797417 5.584477 4.684661 5.064762 19 H 5.474273 4.944881 6.509031 5.614572 6.069985 20 C 6.338871 6.314199 7.233993 6.309167 7.212767 21 C 7.542382 6.829677 8.492208 7.694171 7.865499 22 C 7.605116 7.609904 8.422255 7.546462 8.427180 23 H 5.460595 5.752641 6.353662 5.353267 6.607002 24 C 8.659384 8.053452 9.552350 8.766796 9.006460 25 H 7.708886 6.730309 8.682434 7.935687 7.825537 26 C 8.682987 8.396405 9.516873 8.697342 9.256425 27 H 7.866609 8.128821 8.608073 7.728317 8.849327 28 H 9.621611 8.861232 10.509949 9.765034 9.818186 29 H 9.671461 9.425264 10.463640 9.665133 10.236937 30 N 6.336252 5.894705 7.305815 6.429768 6.926098 11 12 13 14 15 11 H 0.000000 12 C 3.402242 0.000000 13 H 4.955602 2.154662 0.000000 14 H 2.478656 2.154988 4.297128 0.000000 15 H 4.300438 1.085700 2.485080 2.486058 0.000000 16 O 2.559918 5.032309 5.742328 4.873154 6.088235 17 H 2.724186 5.560838 6.388358 5.179874 6.606730 18 O 3.479379 5.838403 6.473914 5.660275 6.860501 19 H 4.660783 6.771554 7.318118 6.610284 7.729681 20 C 6.269730 7.635354 7.836365 7.799937 8.486369 21 C 6.403659 8.640549 9.288066 8.244465 9.527266 22 C 7.560685 8.807485 8.957954 8.964543 9.593868 23 H 5.877237 6.879698 6.886156 7.297417 7.733221 24 C 7.674318 9.714242 10.284384 9.363730 10.549548 25 H 6.151761 8.737538 9.556582 8.129751 9.644258 26 C 8.186500 9.785986 10.130929 9.689512 10.576277 27 H 8.203382 9.075142 9.025754 9.430768 9.805663 28 H 8.390779 10.603105 11.276000 10.101929 11.428728 29 H 9.227860 10.731661 11.035832 10.648265 11.483620 30 N 5.636177 7.572001 8.052975 7.429500 8.478411 16 17 18 19 20 16 O 0.000000 17 H 0.971294 0.000000 18 O 2.576225 1.917823 0.000000 19 H 4.038417 3.335409 1.464815 0.000000 20 C 5.865511 5.303903 3.390415 2.094107 0.000000 21 C 5.943985 5.104980 3.453762 2.120587 2.347293 22 C 7.238304 6.643387 4.730463 3.349547 1.385083 23 H 5.463459 5.062984 3.229529 2.307161 1.085705 24 C 7.302526 6.480149 4.776507 3.366338 2.753832 25 H 5.641515 4.724279 3.376309 2.376483 3.296161 26 C 7.868467 7.148093 5.297015 3.833074 2.391580 27 H 7.929974 7.421987 5.514967 4.227965 2.139678 28 H 8.034989 7.159441 5.585858 4.252030 3.836141 29 H 8.952465 8.230533 6.381340 4.917507 3.379024 30 N 5.140158 4.426742 2.567405 1.102794 1.340535 21 22 23 24 25 21 C 0.000000 22 C 2.751059 0.000000 23 H 3.285413 2.197046 0.000000 24 C 1.383206 2.411332 3.834970 0.000000 25 H 1.082945 3.831680 4.112725 2.174409 0.000000 26 C 2.389893 1.392773 3.410926 1.394562 3.396682 27 H 3.833363 1.082654 2.547071 3.402520 4.913200 28 H 2.139222 3.402342 4.916084 1.082653 2.515904 29 H 3.376435 2.152835 4.328002 2.152742 4.307915 30 N 1.340413 2.362025 2.048221 2.362477 2.064662 26 27 28 29 30 26 C 0.000000 27 H 2.164255 0.000000 28 H 2.166028 4.314793 0.000000 29 H 1.084444 2.502432 2.501841 0.000000 30 N 2.730458 3.337894 3.338656 3.814901 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254796 0.625884 -0.751792 2 8 0 0.031617 -0.437378 -1.319739 3 6 0 -1.681148 1.206903 -0.899934 4 1 0 -1.893640 1.253196 -1.975014 5 6 0 -2.685868 0.277098 -0.241159 6 6 0 -3.317375 -0.724907 -0.980318 7 6 0 -2.965206 0.393475 1.122257 8 6 0 -4.207885 -1.604345 -0.366468 9 1 0 -3.110546 -0.819142 -2.042800 10 6 0 -3.856230 -0.483237 1.738130 11 1 0 -2.488431 1.181989 1.696375 12 6 0 -4.479473 -1.486464 0.996120 13 1 0 -4.694284 -2.377163 -0.954029 14 1 0 -4.065594 -0.380423 2.798716 15 1 0 -5.176336 -2.167615 1.474827 16 8 0 -1.736585 2.508848 -0.359679 17 1 0 -0.870009 2.638722 0.059355 18 8 0 0.530525 1.331391 -0.026898 19 1 0 1.856719 0.717875 0.075520 20 6 0 2.996203 -0.954418 -0.463271 21 6 0 3.843483 0.827063 0.808823 22 6 0 4.214258 -1.611595 -0.409289 23 1 0 2.110494 -1.321794 -0.972497 24 6 0 5.083210 0.219897 0.896499 25 1 0 3.618260 1.784760 1.261438 26 6 0 5.268873 -1.016573 0.278861 27 1 0 4.329228 -2.570523 -0.898554 28 1 0 5.884881 0.707082 1.436973 29 1 0 6.231790 -1.512180 0.335275 30 7 0 2.844964 0.232807 0.140597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0144029 0.1891028 0.1790682 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1098.7724639629 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1098.7558614541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453366243 A.U. after 13 cycles Convg = 0.3434D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200824 0.000268055 -0.000517603 2 8 0.000053629 -0.000136465 0.000135894 3 6 0.000197102 -0.000169787 0.000147472 4 1 0.000000079 -0.000039418 0.000031555 5 6 -0.000102171 -0.000107814 -0.000000563 6 6 -0.000004021 0.000004616 0.000025367 7 6 -0.000003291 -0.000012541 -0.000018989 8 6 -0.000001592 0.000001897 0.000055181 9 1 -0.000007136 -0.000014011 0.000024497 10 6 0.000027552 0.000007704 -0.000029445 11 1 -0.000013442 -0.000009049 -0.000021051 12 6 0.000014132 0.000033753 -0.000033552 13 1 0.000006405 -0.000002754 0.000028798 14 1 0.000006991 0.000003230 -0.000016793 15 1 0.000015883 0.000014087 0.000007203 16 8 -0.000090958 0.000143795 -0.000043442 17 1 0.000072332 0.000058607 0.000030979 18 8 0.000240727 -0.000148258 0.000258200 19 1 -0.000431567 0.000237095 -0.000117524 20 6 0.000098023 -0.000014948 -0.000011419 21 6 0.000024609 -0.000051545 -0.000022746 22 6 0.000007061 0.000063449 0.000046450 23 1 0.000000894 0.000006853 0.000040010 24 6 -0.000024683 -0.000009710 -0.000021269 25 1 -0.000005544 -0.000000784 -0.000011921 26 6 -0.000047281 0.000022684 -0.000007709 27 1 -0.000001875 0.000011586 0.000017429 28 1 -0.000011102 0.000000764 -0.000010749 29 1 -0.000016674 0.000009829 0.000009045 30 7 0.000196742 -0.000170921 0.000026697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517603 RMS 0.000109780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000270515 RMS 0.000053703 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -8.51D-06 DEPred=-4.66D-06 R= 1.83D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.2613D-01 3.8908D-02 Trust test= 1.83D+00 RLast= 1.30D-02 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00212 0.00230 0.00249 0.00527 0.01339 Eigenvalues --- 0.01517 0.01719 0.02117 0.02188 0.02193 Eigenvalues --- 0.02202 0.02203 0.02204 0.02208 0.02209 Eigenvalues --- 0.02214 0.02245 0.02248 0.02275 0.02290 Eigenvalues --- 0.02354 0.02415 0.02435 0.02498 0.03356 Eigenvalues --- 0.05390 0.06111 0.06415 0.07944 0.10808 Eigenvalues --- 0.15566 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.17040 0.18390 0.20832 0.21392 Eigenvalues --- 0.21986 0.22000 0.22001 0.22004 0.22733 Eigenvalues --- 0.23483 0.24263 0.25035 0.25559 0.30025 Eigenvalues --- 0.31212 0.34218 0.35367 0.35414 0.35442 Eigenvalues --- 0.35459 0.35479 0.35524 0.35614 0.35722 Eigenvalues --- 0.35787 0.35835 0.35950 0.42597 0.42725 Eigenvalues --- 0.44231 0.44396 0.45054 0.46822 0.47083 Eigenvalues --- 0.47116 0.47748 0.48086 0.49796 0.53755 Eigenvalues --- 0.55664 0.57082 0.71631 0.857431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.69253800D-06. DIIS coeffs: 0.98047 0.01953 Iteration 1 RMS(Cart)= 0.02289579 RMS(Int)= 0.00011729 Iteration 2 RMS(Cart)= 0.00025158 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34137 0.00006 -0.00003 0.00220 0.00218 2.34355 R2 2.92390 -0.00015 0.00005 -0.00364 -0.00359 2.92031 R3 2.41999 0.00009 -0.00002 0.00134 0.00133 2.42131 R4 2.07276 -0.00004 0.00000 -0.00007 -0.00007 2.07268 R5 2.87088 0.00008 0.00001 -0.00032 -0.00031 2.87057 R6 2.66579 0.00020 0.00001 0.00009 0.00009 2.66588 R7 2.63830 -0.00003 0.00001 -0.00046 -0.00045 2.63785 R8 2.63918 -0.00006 0.00001 -0.00047 -0.00046 2.63872 R9 2.63428 -0.00002 0.00001 -0.00026 -0.00025 2.63402 R10 2.05323 -0.00002 0.00000 -0.00002 -0.00002 2.05321 R11 2.63334 -0.00006 0.00001 -0.00045 -0.00044 2.63289 R12 2.05162 -0.00003 0.00000 -0.00004 -0.00004 2.05158 R13 2.63500 -0.00007 0.00000 -0.00035 -0.00034 2.63466 R14 2.05195 -0.00001 0.00000 -0.00008 -0.00008 2.05187 R15 2.63580 -0.00005 0.00000 -0.00029 -0.00028 2.63551 R16 2.05211 -0.00002 0.00000 -0.00011 -0.00011 2.05200 R17 2.05168 -0.00002 0.00000 -0.00005 -0.00005 2.05163 R18 1.83548 0.00009 0.00000 0.00055 0.00055 1.83602 R19 2.76810 -0.00023 0.00005 -0.00537 -0.00532 2.76278 R20 2.08398 0.00027 -0.00002 0.00225 0.00222 2.08620 R21 2.61743 -0.00006 0.00000 -0.00027 -0.00027 2.61716 R22 2.05169 -0.00002 0.00000 -0.00008 -0.00008 2.05161 R23 2.53324 -0.00004 0.00000 0.00006 0.00006 2.53330 R24 2.61388 -0.00006 0.00000 -0.00028 -0.00027 2.61361 R25 2.04647 -0.00001 0.00000 -0.00010 -0.00010 2.04637 R26 2.53301 -0.00004 0.00000 0.00012 0.00012 2.53313 R27 2.63196 -0.00008 0.00000 -0.00034 -0.00033 2.63163 R28 2.04592 -0.00002 0.00000 0.00000 0.00000 2.04592 R29 2.63534 -0.00007 0.00001 -0.00036 -0.00035 2.63499 R30 2.04592 -0.00001 0.00000 0.00003 0.00003 2.04595 R31 2.04930 -0.00002 0.00000 -0.00008 -0.00008 2.04922 A1 2.08457 0.00009 -0.00001 0.00127 0.00123 2.08580 A2 2.20247 -0.00012 0.00002 -0.00184 -0.00184 2.20062 A3 1.99615 0.00003 -0.00001 0.00060 0.00057 1.99672 A4 1.86323 -0.00001 -0.00001 0.00050 0.00049 1.86372 A5 1.91593 -0.00005 -0.00001 0.00033 0.00033 1.91625 A6 1.92424 0.00007 0.00002 -0.00094 -0.00092 1.92332 A7 1.89941 -0.00001 -0.00001 0.00049 0.00048 1.89989 A8 1.90584 -0.00003 -0.00001 0.00004 0.00003 1.90587 A9 1.95282 0.00003 0.00001 -0.00036 -0.00035 1.95247 A10 2.10461 0.00006 0.00000 -0.00002 -0.00001 2.10460 A11 2.09972 -0.00006 0.00000 -0.00045 -0.00044 2.09928 A12 2.07852 0.00000 -0.00001 0.00047 0.00046 2.07898 A13 2.10435 -0.00001 0.00000 -0.00031 -0.00031 2.10404 A14 2.08733 0.00001 0.00000 0.00032 0.00032 2.08764 A15 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A16 2.10241 0.00000 0.00000 -0.00020 -0.00020 2.10221 A17 2.08167 0.00000 0.00000 -0.00012 -0.00011 2.08155 A18 2.09905 0.00000 0.00000 0.00031 0.00031 2.09936 A19 2.09601 0.00000 0.00000 -0.00004 -0.00004 2.09597 A20 2.09080 0.00001 0.00000 0.00003 0.00003 2.09083 A21 2.09635 -0.00001 0.00000 0.00002 0.00002 2.09637 A22 2.09799 0.00000 0.00000 -0.00008 -0.00008 2.09791 A23 2.08904 0.00000 0.00000 -0.00007 -0.00007 2.08897 A24 2.09615 -0.00001 0.00000 0.00015 0.00015 2.09630 A25 2.08705 0.00001 0.00000 0.00018 0.00018 2.08723 A26 2.09768 0.00000 0.00000 -0.00010 -0.00010 2.09758 A27 2.09843 0.00000 0.00000 -0.00008 -0.00008 2.09835 A28 1.82716 0.00009 0.00005 -0.00254 -0.00250 1.82466 A29 1.94340 -0.00005 0.00003 -0.00312 -0.00308 1.94032 A30 2.18358 0.00002 -0.00001 0.00062 0.00061 2.18419 A31 2.09655 0.00000 0.00000 0.00009 0.00009 2.09664 A32 2.00305 -0.00002 0.00001 -0.00071 -0.00070 2.00235 A33 2.15088 -0.00001 0.00000 0.00025 0.00025 2.15113 A34 2.09978 0.00002 0.00000 0.00020 0.00019 2.09997 A35 2.03252 -0.00002 0.00001 -0.00045 -0.00045 2.03208 A36 2.07424 0.00001 0.00000 0.00012 0.00012 2.07436 A37 2.08980 -0.00001 0.00000 -0.00004 -0.00004 2.08977 A38 2.11914 -0.00001 0.00000 -0.00008 -0.00008 2.11906 A39 2.07196 -0.00001 0.00000 0.00001 0.00000 2.07196 A40 2.09183 0.00001 0.00000 0.00006 0.00006 2.09189 A41 2.11940 0.00000 0.00000 -0.00007 -0.00007 2.11933 A42 2.09071 0.00000 0.00000 -0.00001 -0.00001 2.09070 A43 2.09764 0.00000 0.00000 0.00006 0.00006 2.09770 A44 2.09483 0.00000 0.00000 -0.00005 -0.00005 2.09479 A45 2.05338 0.00008 0.00000 0.00069 0.00068 2.05406 A46 2.09667 -0.00005 0.00000 -0.00030 -0.00030 2.09638 A47 2.13313 -0.00003 0.00000 -0.00039 -0.00039 2.13274 A48 3.11637 0.00008 -0.00006 0.00550 0.00544 3.12180 A49 3.14701 0.00007 0.00009 0.02149 0.02159 3.16861 D1 -0.91280 -0.00007 -0.00003 0.00276 0.00272 -0.91008 D2 1.14321 -0.00011 -0.00005 0.00380 0.00374 1.14695 D3 -2.98093 -0.00006 -0.00003 0.00293 0.00290 -2.97803 D4 2.22593 0.00013 0.00004 0.01528 0.01532 2.24125 D5 -2.00124 0.00009 0.00002 0.01632 0.01634 -1.98490 D6 0.15780 0.00014 0.00004 0.01545 0.01550 0.17330 D7 -0.00942 0.00009 0.00003 0.00697 0.00699 -0.00243 D8 3.13526 -0.00012 -0.00005 -0.00655 -0.00659 3.12867 D9 -1.60292 0.00003 0.00004 -0.00346 -0.00342 -1.60634 D10 1.51105 0.00003 0.00003 -0.00329 -0.00326 1.50779 D11 0.43045 -0.00001 0.00002 -0.00239 -0.00237 0.42808 D12 -2.73877 -0.00001 0.00001 -0.00222 -0.00221 -2.74098 D13 2.53804 -0.00004 0.00001 -0.00225 -0.00224 2.53580 D14 -0.63118 -0.00004 0.00000 -0.00208 -0.00208 -0.63326 D15 -0.11688 0.00001 0.00003 -0.00198 -0.00195 -0.11883 D16 -2.15872 0.00000 0.00003 -0.00206 -0.00203 -2.16075 D17 2.02062 0.00001 0.00005 -0.00247 -0.00243 2.01819 D18 3.10660 -0.00001 -0.00002 0.00094 0.00092 3.10752 D19 -0.03358 -0.00001 -0.00001 0.00057 0.00056 -0.03302 D20 -0.00770 0.00000 -0.00001 0.00079 0.00078 -0.00692 D21 3.13531 0.00000 0.00000 0.00042 0.00042 3.13573 D22 -3.10808 0.00001 0.00002 -0.00095 -0.00093 -3.10901 D23 0.04488 0.00000 0.00001 -0.00027 -0.00026 0.04462 D24 0.00630 0.00000 0.00001 -0.00079 -0.00078 0.00552 D25 -3.12393 0.00000 0.00000 -0.00011 -0.00011 -3.12404 D26 0.00386 0.00000 0.00001 -0.00060 -0.00059 0.00327 D27 3.13840 0.00000 0.00000 -0.00018 -0.00017 3.13823 D28 -3.13916 0.00000 0.00000 -0.00023 -0.00023 -3.13939 D29 -0.00462 0.00000 0.00000 0.00019 0.00019 -0.00443 D30 -0.00106 -0.00001 -0.00001 0.00062 0.00060 -0.00046 D31 -3.13984 -0.00001 -0.00001 0.00018 0.00017 -3.13968 D32 3.12905 0.00000 0.00000 -0.00008 -0.00008 3.12898 D33 -0.00973 0.00000 0.00001 -0.00052 -0.00051 -0.01024 D34 0.00147 0.00000 -0.00001 0.00040 0.00039 0.00187 D35 3.13656 0.00000 0.00000 0.00031 0.00031 3.13686 D36 -3.13305 -0.00001 0.00000 -0.00002 -0.00002 -3.13307 D37 0.00204 0.00000 0.00000 -0.00012 -0.00011 0.00193 D38 -0.00286 0.00001 0.00001 -0.00041 -0.00040 -0.00326 D39 -3.13794 0.00000 0.00000 -0.00032 -0.00031 -3.13826 D40 3.13591 0.00001 0.00000 0.00003 0.00003 3.13595 D41 0.00083 0.00000 0.00000 0.00012 0.00012 0.00095 D42 -0.05177 0.00000 -0.00011 0.00929 0.00921 -0.04256 D43 3.09507 0.00003 -0.00008 0.01728 0.01717 3.11224 D44 3.13761 0.00001 0.00001 0.00018 0.00018 3.13779 D45 -0.00386 0.00001 0.00000 0.00014 0.00015 -0.00371 D46 -0.00097 0.00000 0.00000 0.00014 0.00014 -0.00083 D47 3.14075 0.00000 0.00000 0.00011 0.00011 3.14086 D48 -3.13705 0.00000 0.00000 0.00008 0.00009 -3.13696 D49 0.00126 0.00000 0.00000 0.00004 0.00003 0.00129 D50 0.00726 -0.00001 -0.00001 0.00005 0.00005 0.00731 D51 -3.13761 -0.00001 -0.00001 0.00000 -0.00001 -3.13762 D52 3.13979 0.00000 0.00000 -0.00021 -0.00021 3.13958 D53 -0.00240 0.00000 0.00000 -0.00020 -0.00020 -0.00260 D54 -0.00081 0.00000 0.00000 0.00025 0.00024 -0.00057 D55 3.14018 0.00000 0.00000 0.00026 0.00025 3.14043 D56 3.13788 0.00000 0.00000 -0.00028 -0.00029 3.13759 D57 -0.00035 0.00000 0.00000 -0.00023 -0.00023 -0.00058 D58 -0.00279 0.00000 0.00000 0.00015 0.00014 -0.00265 D59 -3.14102 0.00000 0.00000 0.00020 0.00020 -3.14082 D60 -0.00019 0.00000 0.00000 -0.00012 -0.00011 -0.00030 D61 3.14109 0.00000 0.00000 -0.00027 -0.00027 3.14082 D62 3.14128 0.00000 0.00000 -0.00008 -0.00008 3.14120 D63 -0.00063 0.00000 0.00000 -0.00024 -0.00023 -0.00086 D64 0.00106 0.00000 0.00000 -0.00007 -0.00007 0.00099 D65 -3.14022 0.00000 0.00000 0.00008 0.00008 -3.14014 D66 -3.13992 0.00000 0.00000 -0.00008 -0.00008 -3.14001 D67 0.00198 0.00000 0.00000 0.00007 0.00007 0.00205 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.093734 0.001800 NO RMS Displacement 0.022941 0.001200 NO Predicted change in Energy=-5.882987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256862 0.639578 -0.770225 2 8 0 0.032767 -0.419629 -1.346568 3 6 0 -1.685268 1.213647 -0.905271 4 1 0 -1.906604 1.263025 -1.978388 5 6 0 -2.680656 0.277820 -0.241252 6 6 0 -3.316481 -0.722200 -0.978945 7 6 0 -2.946499 0.387283 1.125180 8 6 0 -4.199047 -1.606249 -0.360567 9 1 0 -3.119727 -0.811216 -2.043777 10 6 0 -3.829519 -0.494014 1.745491 11 1 0 -2.465946 1.174465 1.697936 12 6 0 -4.457436 -1.495221 1.004976 13 1 0 -4.689299 -2.377576 -0.946807 14 1 0 -4.028645 -0.396563 2.808494 15 1 0 -5.147955 -2.180229 1.487300 16 8 0 -1.741440 2.513409 -0.359734 17 1 0 -0.871768 2.642254 0.053838 18 8 0 0.526479 1.336805 -0.034026 19 1 0 1.849785 0.722266 0.058939 20 6 0 2.996896 -0.942607 -0.492050 21 6 0 3.824999 0.812876 0.827615 22 6 0 4.212772 -1.602767 -0.429637 23 1 0 2.119205 -1.298229 -1.022950 24 6 0 5.061915 0.201820 0.925130 25 1 0 3.593237 1.762132 1.294370 26 6 0 5.256205 -1.022948 0.287571 27 1 0 4.334721 -2.552467 -0.934952 28 1 0 5.854965 0.677094 1.488475 29 1 0 6.217163 -1.521377 0.351275 30 7 0 2.836926 0.233336 0.131396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.240152 0.000000 3 C 1.545360 2.411219 0.000000 4 H 2.137754 2.644179 1.096817 0.000000 5 C 2.507082 3.011781 1.519043 2.141827 0.000000 6 C 3.355484 3.382921 2.532546 2.632063 1.395889 7 C 3.300054 3.954322 2.529093 3.388279 1.396349 8 C 4.555478 4.504277 3.816753 4.013150 2.422698 9 H 3.452932 3.252331 2.730190 2.403834 2.151251 10 C 4.514170 4.948092 3.813196 4.544454 2.421314 11 H 3.355291 4.248966 2.718029 3.719686 2.147213 12 C 5.035228 5.181561 4.321102 4.797408 2.802446 13 H 5.364783 5.127501 4.682180 4.696970 3.403466 14 H 5.301619 5.810347 4.677205 5.492861 3.401884 15 H 6.080339 6.162012 5.406754 5.862878 3.888118 16 O 2.425637 3.567122 1.410725 2.052018 2.427761 17 H 2.251199 3.486322 1.903310 2.665164 2.991605 18 O 1.281303 2.247571 2.380349 3.115426 3.383801 19 H 2.265460 2.565332 3.696993 4.307386 4.562076 20 C 3.628724 3.128861 5.171349 5.578381 5.812654 21 C 4.386880 4.541714 5.790212 6.397465 6.614553 22 C 5.012159 4.439935 6.553266 6.932399 7.147828 23 H 3.076469 2.286896 4.560415 4.866213 5.112108 24 C 5.599576 5.553300 7.063898 7.623440 7.830302 25 H 4.510648 4.940808 5.744726 6.419370 6.627447 26 C 5.854642 5.506242 7.389809 7.852775 8.060112 27 H 5.594544 4.819257 7.101039 7.389241 7.596529 28 H 6.515947 6.567972 7.929251 8.520822 8.718268 29 H 6.916682 6.507171 8.456221 8.898079 9.097218 30 N 3.247997 3.236364 4.741934 5.292687 5.530331 6 7 8 9 10 6 C 0.000000 7 C 2.407318 0.000000 8 C 1.393864 2.783970 0.000000 9 H 1.086510 3.392447 2.151791 0.000000 10 C 2.781695 1.393268 2.410207 3.868201 0.000000 11 H 3.389166 1.085651 3.869554 4.286115 2.155323 12 C 2.415633 2.416857 1.394202 3.398856 1.394653 13 H 2.150797 3.869744 1.085803 2.473941 3.396394 14 H 3.867546 2.149186 3.396369 4.954049 1.085874 15 H 3.400369 3.401420 2.155108 4.296093 2.155981 16 O 3.651485 2.859642 4.797022 3.973513 4.223345 17 H 4.285185 3.246102 5.412236 4.623825 4.631000 18 O 4.461022 3.782450 5.576629 4.684860 5.049089 19 H 5.463880 4.924776 6.495101 5.609726 6.047999 20 C 6.335959 6.301427 7.227676 6.311751 7.197761 21 C 7.524683 6.791381 8.464589 7.688419 7.819342 22 C 7.600446 7.591634 8.412103 7.549672 8.404698 23 H 5.466299 5.754717 6.360341 5.359634 6.610473 24 C 8.641576 8.013059 9.523001 8.762416 8.956271 25 H 7.686617 6.684832 8.648960 7.926490 7.771166 26 C 8.670954 8.365087 9.495373 8.696910 9.217140 27 H 7.867191 8.118031 8.605256 7.735001 8.836109 28 H 9.600084 8.813725 10.474529 9.758943 9.758421 29 H 9.659117 9.392263 10.440850 9.665305 10.194858 30 N 6.325372 5.870206 7.289103 6.426834 6.897524 11 12 13 14 15 11 H 0.000000 12 C 3.401977 0.000000 13 H 4.955296 2.154475 0.000000 14 H 2.478608 2.154898 4.296877 0.000000 15 H 4.300176 1.085674 2.484791 2.485934 0.000000 16 O 2.559627 5.030724 5.740754 4.872055 6.086552 17 H 2.720086 5.557011 6.385415 5.175753 6.602797 18 O 3.461309 5.825745 6.467931 5.642131 6.847128 19 H 4.638570 6.752278 7.306172 6.585421 7.709283 20 C 6.254653 7.623223 7.832211 7.781387 8.472787 21 C 6.361148 8.599854 9.263953 8.189405 9.481970 22 C 7.539553 8.788753 8.950679 8.936519 9.572425 23 H 5.877164 6.885019 6.893947 7.299933 7.738921 24 C 7.629677 9.669765 10.258830 9.302871 10.499126 25 H 6.100977 8.689501 9.526828 8.065087 9.591031 26 C 8.151649 9.751539 10.112949 9.641361 10.536849 27 H 8.189701 9.065490 9.025722 9.413140 9.794233 28 H 8.338394 10.549802 11.244692 10.029005 11.367873 29 H 9.191161 10.694627 11.016760 10.596212 11.440740 30 N 5.608942 7.547103 8.038871 7.395925 8.451160 16 17 18 19 20 16 O 0.000000 17 H 0.971582 0.000000 18 O 2.575643 1.914944 0.000000 19 H 4.034894 3.330650 1.461998 0.000000 20 C 5.866292 5.302432 3.392413 2.095532 0.000000 21 C 5.940274 5.099507 3.449226 2.121449 2.347124 22 C 7.238814 6.641272 4.731421 3.350849 1.384940 23 H 5.465622 5.062884 3.233906 2.307698 1.085663 24 C 7.299313 6.474833 4.772667 3.367334 2.753619 25 H 5.635535 4.716970 3.369057 2.376392 3.295835 26 C 7.867138 7.144255 5.295485 3.834285 2.391388 27 H 7.931816 7.420940 5.517319 4.229255 2.139529 28 H 8.030772 7.153249 5.580859 4.252891 3.835944 29 H 8.951223 8.226617 6.379776 4.918677 3.378800 30 N 5.138227 4.423044 2.565770 1.103971 1.340566 21 22 23 24 25 21 C 0.000000 22 C 2.750705 0.000000 23 H 3.284980 2.197222 0.000000 24 C 1.383062 2.411010 3.834672 0.000000 25 H 1.082894 3.831261 4.112001 2.174380 0.000000 26 C 2.389613 1.392597 3.410867 1.394377 3.396436 27 H 3.833013 1.082656 2.547423 3.402177 4.912783 28 H 2.139143 3.402016 4.915797 1.082668 2.516028 29 H 3.376105 2.152680 4.327996 2.152513 4.307649 30 N 1.340475 2.361987 2.047763 2.362537 2.064396 26 27 28 29 30 26 C 0.000000 27 H 2.164052 0.000000 28 H 2.165832 4.314418 0.000000 29 H 1.084403 2.502222 2.501536 0.000000 30 N 2.730485 3.337841 3.338733 3.814887 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257787 0.645461 -0.762471 2 8 0 0.032557 -0.408490 -1.348017 3 6 0 -1.686692 1.219513 -0.892205 4 1 0 -1.908336 1.277983 -1.964801 5 6 0 -2.681155 0.277173 -0.236057 6 6 0 -3.316352 -0.716952 -0.982210 7 6 0 -2.946745 0.374606 1.131334 8 6 0 -4.198045 -1.607031 -0.371281 9 1 0 -3.119792 -0.796602 -2.047820 10 6 0 -3.828895 -0.512737 1.744221 11 1 0 -2.466688 1.157200 1.710756 12 6 0 -4.456183 -1.508018 0.995233 13 1 0 -4.687817 -2.373660 -0.964046 14 1 0 -4.027834 -0.424638 2.808074 15 1 0 -5.146026 -2.197730 1.471787 16 8 0 -1.743782 2.514465 -0.335442 17 1 0 -0.874112 2.640439 0.079017 18 8 0 0.525172 1.336936 -0.020465 19 1 0 1.848999 0.722694 0.066864 20 6 0 2.997323 -0.936422 -0.498770 21 6 0 3.824331 0.808265 0.835816 22 6 0 4.213750 -1.596106 -0.442360 23 1 0 2.119789 -1.288156 -1.032511 24 6 0 5.061767 0.197395 0.927746 25 1 0 3.591916 1.753262 1.310813 26 6 0 5.256891 -1.021659 0.279579 27 1 0 4.336344 -2.541304 -0.955893 28 1 0 5.854571 0.668428 1.494985 29 1 0 6.218269 -1.519837 0.338740 30 7 0 2.836555 0.233959 0.134855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0056230 0.1898795 0.1800064 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.3003421344 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.2837303432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -783.453337015 A.U. after 14 cycles Convg = 0.3711D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797342 -0.002150346 0.000739610 2 8 -0.000303684 0.001585542 0.000277446 3 6 -0.000127880 0.000366719 -0.000521255 4 1 -0.000100696 -0.000043907 0.000033142 5 6 0.000110033 -0.000145436 -0.000145631 6 6 -0.000056232 -0.000011862 -0.000089393 7 6 -0.000016452 0.000134988 0.000066805 8 6 -0.000002095 -0.000123974 -0.000027042 9 1 0.000020182 0.000008621 0.000017598 10 6 0.000039637 -0.000038948 0.000126583 11 1 -0.000014285 -0.000019351 0.000008971 12 6 -0.000115972 -0.000058958 0.000046268 13 1 -0.000011049 -0.000013424 0.000007079 14 1 -0.000031754 -0.000003027 0.000016955 15 1 -0.000012237 0.000010890 0.000011011 16 8 0.000266013 0.000192761 -0.000018614 17 1 -0.000228824 0.000281812 0.000162769 18 8 -0.000036841 -0.000005110 -0.000924406 19 1 -0.000296951 0.000053965 0.000449711 20 6 -0.000043398 0.000200677 0.000020355 21 6 -0.000239405 -0.000057243 -0.000062867 22 6 -0.000001770 -0.000116877 -0.000117591 23 1 -0.000015266 -0.000097422 0.000074928 24 6 0.000104513 0.000102035 0.000060156 25 1 0.000010706 0.000075977 -0.000014421 26 6 0.000072866 -0.000058239 0.000045251 27 1 -0.000010271 -0.000034492 0.000065785 28 1 -0.000042492 0.000015961 -0.000006686 29 1 0.000015593 -0.000000574 0.000000253 30 7 0.000270671 -0.000050757 -0.000302769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150346 RMS 0.000347293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001561888 RMS 0.000191762 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= 2.92D-05 DEPred=-5.88D-06 R=-4.97D+00 Trust test=-4.97D+00 RLast= 4.34D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00229 0.00242 0.00337 0.00516 0.01462 Eigenvalues --- 0.01515 0.02111 0.02177 0.02192 0.02198 Eigenvalues --- 0.02203 0.02203 0.02208 0.02208 0.02211 Eigenvalues --- 0.02215 0.02248 0.02275 0.02289 0.02354 Eigenvalues --- 0.02409 0.02434 0.02497 0.03340 0.04090 Eigenvalues --- 0.05131 0.06112 0.06440 0.07968 0.09154 Eigenvalues --- 0.15323 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16010 0.17529 0.18452 0.20696 0.21349 Eigenvalues --- 0.21988 0.22001 0.22002 0.22014 0.22857 Eigenvalues --- 0.23425 0.23810 0.25022 0.25220 0.29925 Eigenvalues --- 0.31514 0.34190 0.35357 0.35423 0.35444 Eigenvalues --- 0.35462 0.35476 0.35485 0.35589 0.35781 Eigenvalues --- 0.35818 0.35836 0.36469 0.42622 0.42714 Eigenvalues --- 0.44185 0.44249 0.45232 0.46811 0.47061 Eigenvalues --- 0.47116 0.47694 0.47901 0.48836 0.53082 Eigenvalues --- 0.54938 0.57090 0.70981 0.878481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.03233874D-05. DIIS coeffs: 0.23542 0.77968 -0.01510 Iteration 1 RMS(Cart)= 0.02223516 RMS(Int)= 0.00014724 Iteration 2 RMS(Cart)= 0.00027321 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34355 -0.00156 -0.00164 0.00038 -0.00126 2.34228 R2 2.92031 0.00049 0.00271 -0.00104 0.00167 2.92198 R3 2.42131 -0.00057 -0.00100 0.00033 -0.00067 2.42064 R4 2.07268 -0.00002 0.00006 -0.00009 -0.00003 2.07265 R5 2.87057 0.00023 0.00023 0.00019 0.00042 2.87100 R6 2.66588 0.00051 -0.00008 0.00050 0.00042 2.66631 R7 2.63785 0.00012 0.00034 -0.00011 0.00023 2.63807 R8 2.63872 0.00021 0.00035 -0.00011 0.00024 2.63895 R9 2.63402 0.00012 0.00019 -0.00004 0.00015 2.63417 R10 2.05321 -0.00001 0.00002 -0.00004 -0.00002 2.05318 R11 2.63289 0.00019 0.00033 -0.00012 0.00022 2.63311 R12 2.05158 -0.00002 0.00003 -0.00005 -0.00002 2.05156 R13 2.63466 0.00009 0.00026 -0.00014 0.00012 2.63478 R14 2.05187 0.00001 0.00006 -0.00003 0.00002 2.05189 R15 2.63551 0.00011 0.00021 -0.00009 0.00013 2.63564 R16 2.05200 0.00002 0.00008 -0.00005 0.00003 2.05204 R17 2.05163 0.00001 0.00004 -0.00003 0.00000 2.05163 R18 1.83602 -0.00009 -0.00041 0.00023 -0.00018 1.83584 R19 2.76278 -0.00015 0.00403 -0.00293 0.00110 2.76388 R20 2.08620 0.00012 -0.00168 0.00117 -0.00051 2.08569 R21 2.61716 0.00010 0.00020 -0.00010 0.00010 2.61726 R22 2.05161 0.00001 0.00006 -0.00004 0.00002 2.05162 R23 2.53330 -0.00004 -0.00004 -0.00003 -0.00007 2.53323 R24 2.61361 0.00008 0.00020 -0.00010 0.00010 2.61371 R25 2.04637 0.00005 0.00007 -0.00001 0.00007 2.04644 R26 2.53313 -0.00014 -0.00009 -0.00005 -0.00014 2.53300 R27 2.63163 0.00011 0.00025 -0.00012 0.00013 2.63176 R28 2.04592 0.00000 0.00000 -0.00001 -0.00002 2.04591 R29 2.63499 0.00012 0.00026 -0.00012 0.00015 2.63514 R30 2.04595 -0.00003 -0.00002 -0.00003 -0.00005 2.04590 R31 2.04922 0.00002 0.00006 -0.00004 0.00002 2.04925 A1 2.08580 -0.00014 -0.00093 0.00048 -0.00044 2.08535 A2 2.20062 0.00009 0.00140 -0.00079 0.00061 2.20123 A3 1.99672 0.00005 -0.00043 0.00030 -0.00013 1.99660 A4 1.86372 0.00003 -0.00037 -0.00005 -0.00041 1.86330 A5 1.91625 -0.00027 -0.00024 -0.00013 -0.00038 1.91587 A6 1.92332 0.00030 0.00068 0.00053 0.00122 1.92454 A7 1.89989 -0.00007 -0.00036 -0.00045 -0.00081 1.89908 A8 1.90587 -0.00008 -0.00002 -0.00021 -0.00023 1.90564 A9 1.95247 0.00009 0.00026 0.00028 0.00054 1.95301 A10 2.10460 -0.00012 0.00001 0.00001 0.00001 2.10462 A11 2.09928 0.00019 0.00034 -0.00010 0.00024 2.09952 A12 2.07898 -0.00008 -0.00035 0.00008 -0.00026 2.07872 A13 2.10404 0.00007 0.00023 -0.00005 0.00018 2.10423 A14 2.08764 -0.00007 -0.00024 0.00005 -0.00019 2.08745 A15 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A16 2.10221 0.00000 0.00015 -0.00005 0.00009 2.10231 A17 2.08155 0.00003 0.00009 0.00000 0.00009 2.08164 A18 2.09936 -0.00003 -0.00023 0.00006 -0.00017 2.09918 A19 2.09597 0.00000 0.00003 -0.00003 0.00001 2.09597 A20 2.09083 0.00000 -0.00002 0.00004 0.00002 2.09085 A21 2.09637 0.00000 -0.00001 -0.00002 -0.00003 2.09634 A22 2.09791 0.00002 0.00006 0.00000 0.00006 2.09797 A23 2.08897 0.00002 0.00005 0.00002 0.00007 2.08905 A24 2.09630 -0.00004 -0.00011 -0.00002 -0.00014 2.09616 A25 2.08723 -0.00001 -0.00013 0.00005 -0.00008 2.08714 A26 2.09758 0.00001 0.00007 -0.00002 0.00005 2.09764 A27 2.09835 0.00001 0.00006 -0.00003 0.00003 2.09839 A28 1.82466 0.00069 0.00187 0.00038 0.00225 1.82691 A29 1.94032 -0.00002 0.00233 -0.00132 0.00101 1.94133 A30 2.18419 -0.00006 -0.00046 0.00017 -0.00029 2.18390 A31 2.09664 0.00003 -0.00007 0.00005 -0.00001 2.09662 A32 2.00235 0.00003 0.00053 -0.00022 0.00030 2.00266 A33 2.15113 -0.00003 -0.00019 0.00005 -0.00014 2.15100 A34 2.09997 0.00002 -0.00015 0.00012 -0.00003 2.09994 A35 2.03208 0.00000 0.00034 -0.00017 0.00017 2.03224 A36 2.07436 -0.00005 -0.00009 0.00003 -0.00005 2.07430 A37 2.08977 0.00003 0.00003 -0.00001 0.00002 2.08979 A38 2.11906 0.00002 0.00006 -0.00002 0.00003 2.11909 A39 2.07196 -0.00002 0.00000 -0.00003 -0.00003 2.07193 A40 2.09189 -0.00002 -0.00005 0.00000 -0.00004 2.09185 A41 2.11933 0.00004 0.00005 0.00002 0.00007 2.11940 A42 2.09070 -0.00003 0.00001 -0.00002 -0.00001 2.09069 A43 2.09770 0.00001 -0.00005 0.00002 -0.00003 2.09767 A44 2.09479 0.00002 0.00003 0.00000 0.00004 2.09483 A45 2.05406 0.00009 -0.00052 0.00056 0.00005 2.05411 A46 2.09638 -0.00014 0.00023 -0.00041 -0.00018 2.09619 A47 2.13274 0.00004 0.00029 -0.00016 0.00013 2.13288 A48 3.12180 -0.00011 -0.00411 0.00096 -0.00315 3.11865 A49 3.16861 -0.00020 -0.01657 0.00288 -0.01370 3.15490 D1 -0.91008 0.00030 -0.00206 -0.00114 -0.00320 -0.91328 D2 1.14695 0.00008 -0.00282 -0.00178 -0.00460 1.14236 D3 -2.97803 0.00022 -0.00219 -0.00115 -0.00334 -2.98138 D4 2.24125 -0.00027 -0.01175 0.00076 -0.01099 2.23026 D5 -1.98490 -0.00049 -0.01251 0.00012 -0.01239 -1.99729 D6 0.17330 -0.00036 -0.01188 0.00074 -0.01114 0.16216 D7 -0.00243 -0.00042 -0.00537 0.00007 -0.00529 -0.00772 D8 3.12867 0.00019 0.00507 -0.00196 0.00311 3.13178 D9 -1.60634 0.00013 0.00258 -0.00141 0.00117 -1.60516 D10 1.50779 0.00013 0.00246 -0.00155 0.00092 1.50871 D11 0.42808 -0.00003 0.00180 -0.00180 0.00000 0.42808 D12 -2.74098 -0.00003 0.00168 -0.00194 -0.00026 -2.74124 D13 2.53580 -0.00013 0.00170 -0.00219 -0.00049 2.53531 D14 -0.63326 -0.00013 0.00158 -0.00233 -0.00074 -0.63400 D15 -0.11883 0.00000 0.00147 -0.00162 -0.00016 -0.11898 D16 -2.16075 -0.00016 0.00153 -0.00175 -0.00022 -2.16097 D17 2.01819 -0.00007 0.00182 -0.00122 0.00060 2.01879 D18 3.10752 -0.00001 -0.00069 0.00003 -0.00066 3.10685 D19 -0.03302 0.00000 -0.00042 0.00002 -0.00040 -0.03341 D20 -0.00692 -0.00001 -0.00058 0.00017 -0.00042 -0.00734 D21 3.13573 0.00000 -0.00032 0.00016 -0.00015 3.13558 D22 -3.10901 0.00002 0.00070 0.00009 0.00079 -3.10822 D23 0.04462 0.00000 0.00019 0.00002 0.00021 0.04484 D24 0.00552 0.00002 0.00059 -0.00005 0.00054 0.00606 D25 -3.12404 0.00000 0.00009 -0.00012 -0.00003 -3.12407 D26 0.00327 0.00001 0.00044 -0.00010 0.00034 0.00361 D27 3.13823 0.00000 0.00013 -0.00004 0.00009 3.13831 D28 -3.13939 0.00000 0.00017 -0.00010 0.00008 -3.13931 D29 -0.00443 -0.00001 -0.00014 -0.00004 -0.00018 -0.00461 D30 -0.00046 -0.00002 -0.00045 -0.00014 -0.00059 -0.00105 D31 -3.13968 0.00000 -0.00012 -0.00009 -0.00022 -3.13989 D32 3.12898 0.00000 0.00006 -0.00007 -0.00001 3.12897 D33 -0.01024 0.00002 0.00038 -0.00002 0.00036 -0.00988 D34 0.00187 -0.00002 -0.00030 -0.00009 -0.00038 0.00148 D35 3.13686 -0.00001 -0.00023 0.00008 -0.00015 3.13671 D36 -3.13307 0.00000 0.00002 -0.00015 -0.00013 -3.13320 D37 0.00193 0.00000 0.00008 0.00002 0.00010 0.00203 D38 -0.00326 0.00002 0.00030 0.00021 0.00051 -0.00276 D39 -3.13826 0.00002 0.00024 0.00004 0.00028 -3.13798 D40 3.13595 0.00000 -0.00003 0.00016 0.00013 3.13608 D41 0.00095 0.00000 -0.00009 -0.00001 -0.00010 0.00085 D42 -0.04256 -0.00018 -0.00696 -0.01155 -0.01852 -0.06108 D43 3.11224 -0.00021 -0.01307 -0.00999 -0.02304 3.08920 D44 3.13779 0.00006 -0.00014 0.00087 0.00073 3.13852 D45 -0.00371 0.00003 -0.00012 0.00045 0.00034 -0.00337 D46 -0.00083 -0.00001 -0.00011 -0.00003 -0.00014 -0.00096 D47 3.14086 -0.00004 -0.00008 -0.00045 -0.00053 3.14033 D48 -3.13696 0.00004 -0.00007 0.00048 0.00041 -3.13655 D49 0.00129 -0.00001 -0.00002 -0.00006 -0.00008 0.00121 D50 0.00731 -0.00002 -0.00003 -0.00033 -0.00037 0.00695 D51 -3.13762 -0.00007 0.00001 -0.00087 -0.00086 -3.13848 D52 3.13958 0.00000 0.00016 -0.00014 0.00002 3.13960 D53 -0.00260 0.00002 0.00015 0.00006 0.00022 -0.00239 D54 -0.00057 -0.00002 -0.00018 -0.00012 -0.00030 -0.00087 D55 3.14043 -0.00001 -0.00019 0.00009 -0.00010 3.14033 D56 3.13759 -0.00003 0.00022 -0.00042 -0.00020 3.13739 D57 -0.00058 0.00002 0.00017 0.00014 0.00030 -0.00028 D58 -0.00265 -0.00005 -0.00011 -0.00039 -0.00049 -0.00315 D59 -3.14082 0.00000 -0.00015 0.00016 0.00001 -3.14081 D60 -0.00030 0.00001 0.00009 0.00005 0.00013 -0.00017 D61 3.14082 0.00000 0.00020 -0.00018 0.00002 3.14084 D62 3.14120 0.00004 0.00006 0.00047 0.00053 -3.14146 D63 -0.00086 0.00004 0.00018 0.00024 0.00042 -0.00045 D64 0.00099 0.00001 0.00006 0.00003 0.00008 0.00107 D65 -3.14014 0.00002 -0.00006 0.00026 0.00019 -3.13995 D66 -3.14001 -0.00001 0.00006 -0.00019 -0.00012 -3.14013 D67 0.00205 0.00000 -0.00005 0.00004 -0.00001 0.00204 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.098268 0.001800 NO RMS Displacement 0.022282 0.001200 NO Predicted change in Energy=-1.597299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255146 0.637448 -0.754484 2 8 0 0.032818 -0.421566 -1.330578 3 6 0 -1.682366 1.215810 -0.893798 4 1 0 -1.898407 1.269524 -1.967767 5 6 0 -2.682886 0.278486 -0.239158 6 6 0 -3.316163 -0.717533 -0.984642 7 6 0 -2.956085 0.382064 1.126410 8 6 0 -4.202875 -1.603566 -0.374918 9 1 0 -3.113858 -0.801908 -2.048799 10 6 0 -3.843165 -0.501328 1.738145 11 1 0 -2.477702 1.165945 1.705451 12 6 0 -4.468466 -1.498414 0.989772 13 1 0 -4.690893 -2.371664 -0.967250 14 1 0 -4.047822 -0.408578 2.800536 15 1 0 -5.162279 -2.184816 1.465345 16 8 0 -1.739540 2.513910 -0.343849 17 1 0 -0.872498 2.642066 0.075199 18 8 0 0.529989 1.336659 -0.022706 19 1 0 1.853465 0.721406 0.072275 20 6 0 2.990737 -0.954105 -0.465847 21 6 0 3.840655 0.825726 0.806469 22 6 0 4.207308 -1.613744 -0.410676 23 1 0 2.104317 -1.319852 -0.974938 24 6 0 5.078971 0.216059 0.895300 25 1 0 3.616878 1.783892 1.258771 26 6 0 5.262539 -1.020841 0.278142 27 1 0 4.320574 -2.573207 -0.899272 28 1 0 5.881152 0.701604 1.436474 29 1 0 6.224276 -1.518542 0.335667 30 7 0 2.841351 0.233582 0.137560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239483 0.000000 3 C 1.546243 2.411148 0.000000 4 H 2.138195 2.644886 1.096799 0.000000 5 C 2.507655 3.009371 1.519266 2.141413 0.000000 6 C 3.355409 3.379784 2.532856 2.631532 1.396009 7 C 3.301220 3.951728 2.529572 3.388244 1.396475 8 C 4.555302 4.500167 3.817209 4.012778 2.422998 9 H 3.452425 3.249934 2.730272 2.403064 2.151230 10 C 4.514852 4.944357 3.813757 4.544424 2.421588 11 H 3.357133 4.247396 2.718666 3.720059 2.147368 12 C 5.035514 5.177372 4.321714 4.797262 2.802845 13 H 5.364315 5.123313 4.682585 4.696516 3.403749 14 H 5.302521 5.806711 4.677833 5.492970 3.402183 15 H 6.080524 6.157537 5.407366 5.862728 3.888519 16 O 2.427582 3.568180 1.410949 2.052034 2.428576 17 H 2.255657 3.490221 1.905005 2.666471 2.993799 18 O 1.280949 2.247012 2.380739 3.112053 3.389564 19 H 2.266455 2.566931 3.698625 4.305664 4.568550 20 C 3.626583 3.127401 5.170064 5.577097 5.810392 21 C 4.387210 4.541182 5.791963 6.389849 6.629434 22 C 5.009946 4.437777 6.551949 6.929466 7.147357 23 H 3.073547 2.285718 4.557975 4.869536 5.100330 24 C 5.599300 5.552005 7.065129 7.615165 7.844572 25 H 4.512217 4.941079 5.747892 6.410420 6.648087 26 C 5.853297 5.504279 7.389706 7.846593 8.067566 27 H 5.591644 4.816683 7.098730 7.388097 7.590543 28 H 6.516024 6.566666 7.931039 8.510753 8.736677 29 H 6.915174 6.504912 8.455960 8.891406 9.104794 30 N 3.247637 3.236125 4.742624 5.288750 5.537249 6 7 8 9 10 6 C 0.000000 7 C 2.407345 0.000000 8 C 1.393943 2.784097 0.000000 9 H 1.086497 3.392438 2.151858 0.000000 10 C 2.781735 1.393382 2.410260 3.868228 0.000000 11 H 3.389264 1.085638 3.869670 4.286203 2.155310 12 C 2.415759 2.417057 1.394264 3.398970 1.394721 13 H 2.150892 3.869882 1.085815 2.474049 3.396464 14 H 3.867603 2.149349 3.396401 4.954094 1.085892 15 H 3.400515 3.401623 2.155197 4.296239 2.156064 16 O 3.652202 2.861190 4.798186 3.973696 4.225116 17 H 4.287384 3.248690 5.414739 4.625583 4.633700 18 O 4.465188 3.792681 5.582918 4.685738 5.059967 19 H 5.469248 4.935395 6.502671 5.611928 6.059851 20 C 6.332621 6.299629 7.223442 6.308326 7.194776 21 C 7.537226 6.818715 8.485017 7.692009 7.853037 22 C 7.598371 7.593424 8.410264 7.545992 8.406248 23 H 5.453851 5.737583 6.342018 5.352644 6.588121 24 C 8.653557 8.040094 9.543435 8.765069 8.990525 25 H 7.704355 6.722090 8.677116 7.932793 7.816922 26 C 8.676448 8.380542 9.505794 8.696357 9.236631 27 H 7.859425 8.110905 8.594436 7.728499 8.825830 28 H 9.615943 8.848447 10.501550 9.763088 9.803081 29 H 9.664616 9.408327 10.451681 9.664368 10.215431 30 N 6.330793 5.883039 7.297867 6.427825 6.912649 11 12 13 14 15 11 H 0.000000 12 C 3.402081 0.000000 13 H 4.955424 2.154524 0.000000 14 H 2.478631 2.154890 4.296913 0.000000 15 H 4.300256 1.085676 2.484881 2.485915 0.000000 16 O 2.561547 5.032329 5.741772 4.874039 6.088214 17 H 2.722744 5.559767 6.387826 5.178472 6.605567 18 O 3.473020 5.835007 6.473131 5.654458 6.856893 19 H 4.650149 6.762856 7.312750 6.598898 7.720585 20 C 6.254036 7.619370 7.827408 7.778699 8.468519 21 C 6.391052 8.629990 9.282063 8.229695 9.515792 22 C 7.542812 8.788834 8.947748 8.939322 9.572603 23 H 5.861618 6.862467 6.876136 7.275537 7.714050 24 C 7.659108 9.700614 10.276948 9.344434 10.534342 25 H 6.142091 8.730332 9.552114 8.119827 9.636748 26 C 8.168878 9.768672 10.121587 9.665410 10.556568 27 H 8.184277 9.053778 9.013976 9.402353 9.780938 28 H 8.376061 10.590289 11.269028 10.083536 11.414448 29 H 9.209082 10.712750 11.025712 10.621845 11.461838 30 N 5.623158 7.560391 8.046280 7.413806 8.465799 16 17 18 19 20 16 O 0.000000 17 H 0.971487 0.000000 18 O 2.576784 1.918500 0.000000 19 H 4.036820 3.334639 1.462582 0.000000 20 C 5.866645 5.305634 3.391055 2.095304 0.000000 21 C 5.942371 5.103691 3.450956 2.121049 2.347115 22 C 7.239267 6.644728 4.730546 3.350633 1.384995 23 H 5.465459 5.065670 3.231456 2.307881 1.085672 24 C 7.301213 6.479048 4.774067 3.366992 2.753676 25 H 5.638487 4.721420 3.372104 2.376190 3.295905 26 C 7.868319 7.148199 5.295786 3.834005 2.391455 27 H 7.931723 7.424059 5.515791 4.229066 2.139583 28 H 8.032992 7.157531 5.582782 4.252493 3.835974 29 H 8.952362 8.230595 6.380087 4.918408 3.378875 30 N 5.139671 4.426890 2.566098 1.103700 1.340528 21 22 23 24 25 21 C 0.000000 22 C 2.750798 0.000000 23 H 3.285085 2.197119 0.000000 24 C 1.383117 2.411130 3.834759 0.000000 25 H 1.082929 3.831395 4.112241 2.174380 0.000000 26 C 2.389705 1.392666 3.410862 1.394454 3.396522 27 H 3.833095 1.082647 2.547237 3.402302 4.912906 28 H 2.139145 3.402139 4.915859 1.082643 2.515922 29 H 3.376225 2.152732 4.327958 2.152615 4.307750 30 N 1.340404 2.361993 2.047933 2.362503 2.064465 26 27 28 29 30 26 C 0.000000 27 H 2.164126 0.000000 28 H 2.165925 4.314568 0.000000 29 H 1.084414 2.502294 2.501710 0.000000 30 N 2.730474 3.337841 3.338654 3.814887 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255593 0.638764 -0.752541 2 8 0 0.032086 -0.419015 -1.331043 3 6 0 -1.682739 1.217677 -0.890309 4 1 0 -1.898965 1.273818 -1.964116 5 6 0 -2.683301 0.279069 -0.237576 6 6 0 -3.316882 -0.715181 -0.985160 7 6 0 -2.956236 0.379653 1.128269 8 6 0 -4.203635 -1.602419 -0.377248 9 1 0 -3.114784 -0.797222 -2.049539 10 6 0 -3.843355 -0.504948 1.738197 11 1 0 -2.477614 1.162162 1.708967 12 6 0 -4.468962 -1.500259 0.987719 13 1 0 -4.691891 -2.369113 -0.971201 14 1 0 -4.047804 -0.414527 2.800829 15 1 0 -5.162805 -2.187600 1.461889 16 8 0 -1.739593 2.514560 -0.337462 17 1 0 -0.872453 2.641635 0.081713 18 8 0 0.529793 1.336210 -0.019351 19 1 0 1.853182 0.720523 0.074020 20 6 0 2.990070 -0.953980 -0.468035 21 6 0 3.840522 0.822871 0.808085 22 6 0 4.206539 -1.613946 -0.414553 23 1 0 2.103497 -1.318442 -0.977778 24 6 0 5.078751 0.212797 0.895334 25 1 0 3.616991 1.780065 1.262559 26 6 0 5.261996 -1.022757 0.275391 27 1 0 4.319553 -2.572339 -0.905304 28 1 0 5.881112 0.696999 1.437442 29 1 0 6.223659 -1.520749 0.331635 30 7 0 2.840997 0.232387 0.138041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0108135 0.1895917 0.1794308 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.0603261466 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.0437179697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -783.453361652 A.U. after 12 cycles Convg = 0.9365D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405242 -0.000647649 0.000007461 2 8 -0.000202785 0.000565280 0.000216549 3 6 -0.000050038 0.000081728 -0.000105143 4 1 -0.000023979 0.000005499 0.000007492 5 6 0.000023619 -0.000048708 -0.000052570 6 6 -0.000011860 0.000016724 -0.000021944 7 6 -0.000006617 0.000041210 0.000019813 8 6 0.000001609 -0.000051007 -0.000007024 9 1 0.000005266 -0.000006281 0.000007975 10 6 0.000004556 -0.000007477 0.000048805 11 1 -0.000005982 -0.000002469 0.000012655 12 6 -0.000029368 -0.000022106 0.000021128 13 1 -0.000002518 -0.000004774 0.000005761 14 1 -0.000011543 0.000007151 0.000008660 15 1 -0.000006182 0.000004642 0.000006778 16 8 0.000133447 0.000002130 -0.000005036 17 1 -0.000131623 0.000066708 -0.000027578 18 8 0.000042710 -0.000090637 -0.000161019 19 1 -0.000326206 0.000141155 0.000043853 20 6 -0.000044389 0.000047408 0.000081736 21 6 -0.000083595 -0.000002531 -0.000041663 22 6 -0.000005222 -0.000061624 -0.000012921 23 1 0.000047006 -0.000007543 -0.000040722 24 6 0.000032087 0.000040419 0.000032355 25 1 0.000018464 0.000025346 0.000000027 26 6 0.000022736 -0.000008460 0.000005318 27 1 0.000005399 0.000006868 0.000006742 28 1 -0.000003966 0.000009392 -0.000011556 29 1 0.000008384 0.000003620 0.000000489 30 7 0.000195348 -0.000104011 -0.000046421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647649 RMS 0.000120997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000635426 RMS 0.000067924 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= -2.46D-05 DEPred=-1.60D-05 R= 1.54D+00 SS= 1.41D+00 RLast= 3.97D-02 DXNew= 8.4090D-02 1.1912D-01 Trust test= 1.54D+00 RLast= 3.97D-02 DXMaxT set to 8.41D-02 Eigenvalues --- 0.00225 0.00269 0.00406 0.00513 0.01465 Eigenvalues --- 0.01522 0.02117 0.02177 0.02192 0.02198 Eigenvalues --- 0.02203 0.02204 0.02208 0.02210 0.02210 Eigenvalues --- 0.02215 0.02248 0.02275 0.02293 0.02354 Eigenvalues --- 0.02425 0.02475 0.02508 0.03261 0.03992 Eigenvalues --- 0.04561 0.06096 0.06489 0.07937 0.08964 Eigenvalues --- 0.15487 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16082 0.17302 0.18416 0.20799 0.21401 Eigenvalues --- 0.21985 0.22001 0.22002 0.22010 0.23135 Eigenvalues --- 0.23514 0.24403 0.25066 0.25147 0.29720 Eigenvalues --- 0.31329 0.34207 0.35382 0.35440 0.35447 Eigenvalues --- 0.35462 0.35483 0.35513 0.35598 0.35791 Eigenvalues --- 0.35836 0.35844 0.36305 0.42615 0.42732 Eigenvalues --- 0.44237 0.44309 0.45276 0.46834 0.47084 Eigenvalues --- 0.47117 0.47752 0.48301 0.49891 0.54017 Eigenvalues --- 0.55259 0.57094 0.72814 0.917351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.06497018D-06. DIIS coeffs: 0.63296 -0.00242 0.43179 -0.06233 Iteration 1 RMS(Cart)= 0.00759762 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00004954 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34228 -0.00064 -0.00025 -0.00013 -0.00039 2.34190 R2 2.92198 0.00015 0.00057 -0.00044 0.00012 2.92210 R3 2.42064 -0.00017 -0.00020 0.00011 -0.00009 2.42055 R4 2.07265 -0.00001 0.00004 -0.00008 -0.00004 2.07261 R5 2.87100 0.00008 -0.00007 0.00027 0.00020 2.87120 R6 2.66631 0.00006 -0.00021 0.00038 0.00017 2.66648 R7 2.63807 0.00002 0.00006 -0.00006 -0.00001 2.63807 R8 2.63895 0.00009 0.00006 0.00002 0.00008 2.63903 R9 2.63417 0.00004 0.00002 0.00001 0.00004 2.63421 R10 2.05318 0.00000 0.00002 -0.00004 -0.00002 2.05316 R11 2.63311 0.00006 0.00006 -0.00002 0.00004 2.63315 R12 2.05156 0.00000 0.00002 -0.00003 -0.00001 2.05155 R13 2.63478 0.00003 0.00007 -0.00007 0.00000 2.63478 R14 2.05189 0.00000 0.00002 -0.00002 -0.00001 2.05188 R15 2.63564 0.00004 0.00004 -0.00002 0.00002 2.63566 R16 2.05204 0.00001 0.00002 -0.00002 0.00000 2.05204 R17 2.05163 0.00000 0.00001 -0.00002 -0.00001 2.05162 R18 1.83584 -0.00011 -0.00012 0.00003 -0.00010 1.83575 R19 2.76388 -0.00014 0.00141 -0.00284 -0.00143 2.76245 R20 2.08569 0.00021 -0.00057 0.00118 0.00061 2.08630 R21 2.61726 0.00003 0.00005 -0.00004 0.00000 2.61726 R22 2.05162 -0.00001 0.00002 -0.00006 -0.00004 2.05158 R23 2.53323 -0.00001 0.00000 -0.00003 -0.00003 2.53320 R24 2.61371 0.00003 0.00005 -0.00004 0.00001 2.61372 R25 2.04644 0.00001 0.00001 0.00001 0.00002 2.04646 R26 2.53300 -0.00002 0.00001 -0.00006 -0.00005 2.53295 R27 2.63176 0.00003 0.00006 -0.00006 0.00000 2.63175 R28 2.04591 0.00000 0.00000 -0.00002 -0.00002 2.04589 R29 2.63514 0.00003 0.00006 -0.00005 0.00001 2.63514 R30 2.04590 -0.00001 0.00001 -0.00003 -0.00002 2.04588 R31 2.04925 0.00001 0.00002 -0.00002 0.00000 2.04924 A1 2.08535 -0.00010 -0.00025 0.00012 -0.00013 2.08523 A2 2.20123 0.00009 0.00040 -0.00038 0.00001 2.20125 A3 1.99660 0.00001 -0.00015 0.00026 0.00011 1.99671 A4 1.86330 0.00000 0.00001 -0.00007 -0.00006 1.86324 A5 1.91587 -0.00004 0.00004 -0.00005 -0.00001 1.91586 A6 1.92454 0.00007 -0.00018 0.00067 0.00049 1.92503 A7 1.89908 -0.00001 0.00016 -0.00045 -0.00029 1.89879 A8 1.90564 -0.00004 0.00009 -0.00045 -0.00036 1.90528 A9 1.95301 0.00001 -0.00010 0.00031 0.00021 1.95322 A10 2.10462 -0.00003 -0.00001 -0.00003 -0.00005 2.10457 A11 2.09952 0.00006 0.00007 0.00003 0.00010 2.09962 A12 2.07872 -0.00003 -0.00005 0.00000 -0.00005 2.07867 A13 2.10423 0.00002 0.00003 0.00001 0.00004 2.10427 A14 2.08745 -0.00002 -0.00003 -0.00001 -0.00004 2.08741 A15 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A16 2.10231 0.00000 0.00003 -0.00002 0.00001 2.10232 A17 2.08164 0.00002 0.00001 0.00007 0.00007 2.08171 A18 2.09918 -0.00002 -0.00004 -0.00005 -0.00008 2.09910 A19 2.09597 0.00000 0.00001 -0.00002 0.00000 2.09597 A20 2.09085 0.00000 -0.00002 0.00002 0.00000 2.09085 A21 2.09634 0.00000 0.00001 -0.00001 0.00000 2.09634 A22 2.09797 0.00000 0.00000 0.00000 0.00000 2.09798 A23 2.08905 0.00001 -0.00001 0.00004 0.00003 2.08908 A24 2.09616 -0.00001 0.00000 -0.00004 -0.00004 2.09613 A25 2.08714 0.00000 -0.00003 0.00002 -0.00001 2.08714 A26 2.09764 0.00000 0.00001 -0.00001 0.00000 2.09764 A27 2.09839 0.00000 0.00001 -0.00001 0.00001 2.09839 A28 1.82691 0.00017 -0.00005 0.00074 0.00069 1.82760 A29 1.94133 0.00004 0.00066 -0.00098 -0.00032 1.94101 A30 2.18390 -0.00005 -0.00009 -0.00008 -0.00017 2.18373 A31 2.09662 0.00002 -0.00002 0.00008 0.00005 2.09668 A32 2.00266 0.00003 0.00012 0.00000 0.00012 2.00278 A33 2.15100 -0.00003 -0.00003 -0.00007 -0.00010 2.15090 A34 2.09994 0.00002 -0.00006 0.00010 0.00005 2.09999 A35 2.03224 0.00001 0.00009 -0.00004 0.00005 2.03229 A36 2.07430 -0.00001 -0.00002 0.00000 -0.00002 2.07428 A37 2.08979 0.00001 0.00001 0.00001 0.00001 2.08980 A38 2.11909 0.00000 0.00001 -0.00001 0.00001 2.11910 A39 2.07193 -0.00001 0.00001 -0.00003 -0.00002 2.07192 A40 2.09185 0.00000 -0.00001 0.00002 0.00002 2.09186 A41 2.11940 0.00000 -0.00001 0.00001 0.00000 2.11940 A42 2.09069 -0.00001 0.00001 -0.00002 -0.00001 2.09068 A43 2.09767 0.00000 -0.00001 0.00000 -0.00001 2.09766 A44 2.09483 0.00001 0.00000 0.00002 0.00002 2.09484 A45 2.05411 0.00007 -0.00025 0.00057 0.00032 2.05443 A46 2.09619 -0.00006 0.00018 -0.00044 -0.00026 2.09593 A47 2.13288 -0.00001 0.00008 -0.00013 -0.00005 2.13282 A48 3.11865 0.00006 -0.00065 0.00192 0.00127 3.11993 A49 3.15490 -0.00006 -0.00322 -0.00804 -0.01127 3.14364 D1 -0.91328 0.00005 0.00027 0.00151 0.00178 -0.91150 D2 1.14236 0.00002 0.00048 0.00091 0.00139 1.14374 D3 -2.98138 0.00005 0.00025 0.00172 0.00198 -2.97940 D4 2.23026 -0.00004 -0.00176 0.00193 0.00018 2.23043 D5 -1.99729 -0.00007 -0.00154 0.00133 -0.00021 -1.99751 D6 0.16216 -0.00003 -0.00177 0.00214 0.00038 0.16253 D7 -0.00772 -0.00001 -0.00073 0.00055 -0.00018 -0.00790 D8 3.13178 0.00008 0.00145 0.00009 0.00154 3.13332 D9 -1.60516 0.00003 0.00069 -0.00102 -0.00033 -1.60549 D10 1.50871 0.00003 0.00076 -0.00086 -0.00011 1.50860 D11 0.42808 0.00000 0.00081 -0.00139 -0.00057 0.42751 D12 -2.74124 0.00001 0.00088 -0.00123 -0.00035 -2.74159 D13 2.53531 -0.00005 0.00097 -0.00206 -0.00109 2.53423 D14 -0.63400 -0.00004 0.00103 -0.00190 -0.00087 -0.63487 D15 -0.11898 0.00000 0.00068 -0.00102 -0.00034 -0.11932 D16 -2.16097 -0.00002 0.00072 -0.00106 -0.00033 -2.16131 D17 2.01879 0.00001 0.00053 -0.00039 0.00014 2.01893 D18 3.10685 0.00000 -0.00003 0.00008 0.00005 3.10690 D19 -0.03341 0.00000 -0.00002 0.00016 0.00014 -0.03327 D20 -0.00734 -0.00001 -0.00010 -0.00007 -0.00017 -0.00751 D21 3.13558 0.00000 -0.00009 0.00001 -0.00008 3.13550 D22 -3.10822 0.00000 -0.00001 -0.00006 -0.00007 -3.10829 D23 0.04484 0.00000 -0.00001 -0.00015 -0.00016 0.04467 D24 0.00606 0.00000 0.00005 0.00010 0.00015 0.00621 D25 -3.12407 0.00000 0.00005 0.00000 0.00005 -3.12402 D26 0.00361 0.00001 0.00006 0.00012 0.00018 0.00379 D27 3.13831 0.00000 0.00002 -0.00006 -0.00004 3.13827 D28 -3.13931 0.00000 0.00005 0.00004 0.00009 -3.13922 D29 -0.00461 0.00000 0.00001 -0.00014 -0.00013 -0.00474 D30 -0.00105 0.00000 0.00003 -0.00017 -0.00014 -0.00119 D31 -3.13989 0.00000 0.00004 0.00001 0.00005 -3.13985 D32 3.12897 0.00000 0.00003 -0.00007 -0.00004 3.12893 D33 -0.00988 0.00001 0.00003 0.00011 0.00014 -0.00973 D34 0.00148 -0.00001 0.00002 -0.00019 -0.00017 0.00131 D35 3.13671 -0.00001 -0.00005 -0.00015 -0.00019 3.13651 D36 -3.13320 0.00000 0.00007 -0.00001 0.00006 -3.13314 D37 0.00203 0.00000 0.00000 0.00003 0.00003 0.00206 D38 -0.00276 0.00000 -0.00007 0.00022 0.00015 -0.00261 D39 -3.13798 0.00001 0.00000 0.00017 0.00017 -3.13781 D40 3.13608 0.00000 -0.00007 0.00003 -0.00004 3.13604 D41 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D42 -0.06108 0.00002 0.00376 0.00328 0.00703 -0.05404 D43 3.08920 -0.00001 0.00237 0.00040 0.00277 3.09198 D44 3.13852 -0.00003 -0.00035 -0.00033 -0.00068 3.13784 D45 -0.00337 -0.00001 -0.00019 -0.00014 -0.00033 -0.00371 D46 -0.00096 0.00000 0.00001 -0.00002 -0.00002 -0.00098 D47 3.14033 0.00001 0.00017 0.00016 0.00033 3.14066 D48 -3.13655 0.00000 -0.00018 0.00013 -0.00005 -3.13660 D49 0.00121 0.00000 0.00002 0.00003 0.00005 0.00126 D50 0.00695 0.00002 0.00014 0.00041 0.00054 0.00749 D51 -3.13848 0.00002 0.00034 0.00031 0.00065 -3.13783 D52 3.13960 0.00001 0.00007 0.00004 0.00011 3.13971 D53 -0.00239 0.00000 -0.00001 -0.00002 -0.00003 -0.00242 D54 -0.00087 0.00000 0.00003 0.00000 0.00002 -0.00084 D55 3.14033 -0.00001 -0.00005 -0.00006 -0.00012 3.14022 D56 3.13739 0.00000 0.00017 -0.00012 0.00005 3.13745 D57 -0.00028 0.00000 -0.00004 -0.00002 -0.00005 -0.00033 D58 -0.00315 0.00000 0.00013 -0.00016 -0.00003 -0.00317 D59 -3.14081 -0.00001 -0.00007 -0.00006 -0.00014 -3.14095 D60 -0.00017 0.00000 -0.00001 0.00000 -0.00001 -0.00018 D61 3.14084 0.00001 0.00009 0.00009 0.00018 3.14102 D62 -3.14146 -0.00001 -0.00018 -0.00018 -0.00036 3.14136 D63 -0.00045 0.00000 -0.00008 -0.00010 -0.00017 -0.00062 D64 0.00107 0.00000 0.00000 0.00001 0.00001 0.00107 D65 -3.13995 -0.00001 -0.00011 -0.00008 -0.00018 -3.14013 D66 -3.14013 0.00001 0.00008 0.00007 0.00015 -3.13998 D67 0.00204 0.00000 -0.00002 -0.00002 -0.00004 0.00201 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.026392 0.001800 NO RMS Displacement 0.007612 0.001200 NO Predicted change in Energy=-1.467760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254546 0.630914 -0.749768 2 8 0 0.033117 -0.429143 -1.323652 3 6 0 -1.680508 1.211399 -0.893778 4 1 0 -1.894144 1.262307 -1.968342 5 6 0 -2.684166 0.277419 -0.238918 6 6 0 -3.317745 -0.719163 -0.983385 7 6 0 -2.960239 0.384803 1.125821 8 6 0 -4.207413 -1.602138 -0.373486 9 1 0 -3.113279 -0.806442 -2.046883 10 6 0 -3.850296 -0.495507 1.737726 11 1 0 -2.481703 1.169135 1.704114 12 6 0 -4.475867 -1.493182 0.990345 13 1 0 -4.695635 -2.370672 -0.965074 14 1 0 -4.057208 -0.399803 2.799419 15 1 0 -5.172102 -2.177066 1.465996 16 8 0 -1.737150 2.511435 -0.348135 17 1 0 -0.871207 2.640277 0.072850 18 8 0 0.530309 1.330664 -0.018289 19 1 0 1.852245 0.714287 0.079137 20 6 0 2.996113 -0.953908 -0.469399 21 6 0 3.839719 0.822085 0.812315 22 6 0 4.215381 -1.608926 -0.418862 23 1 0 2.111080 -1.320205 -0.980452 24 6 0 5.080581 0.216980 0.896818 25 1 0 3.612497 1.776823 1.270139 26 6 0 5.268713 -1.015659 0.272541 27 1 0 4.332257 -2.564979 -0.913238 28 1 0 5.881213 0.702774 1.440036 29 1 0 6.232547 -1.509698 0.326406 30 7 0 2.842317 0.229705 0.140833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239279 0.000000 3 C 1.546309 2.410950 0.000000 4 H 2.138192 2.644043 1.096777 0.000000 5 C 2.507784 3.009901 1.519372 2.141273 0.000000 6 C 3.355664 3.380558 2.532913 2.631161 1.396005 7 C 3.301391 3.952544 2.529773 3.388276 1.396517 8 C 4.555575 4.501202 3.817322 4.012459 2.423040 9 H 3.452659 3.250419 2.730232 2.402536 2.151192 10 C 4.515072 4.945435 3.813964 4.544379 2.421651 11 H 3.357298 4.248079 2.718961 3.720329 2.147446 12 C 5.035805 5.178580 4.321888 4.797067 2.802911 13 H 5.364621 5.124374 4.682661 4.696109 3.403778 14 H 5.302768 5.807868 4.678074 5.492996 3.402259 15 H 6.080849 6.158869 5.407537 5.862506 3.888580 16 O 2.428124 3.568260 1.411038 2.051838 2.428908 17 H 2.257103 3.491326 1.905526 2.666771 2.994515 18 O 1.280901 2.246796 2.380843 3.112130 3.389815 19 H 2.265525 2.566024 3.697841 4.304408 4.568483 20 C 3.627265 3.128014 5.171019 5.574321 5.816774 21 C 4.386303 4.540721 5.790961 6.387725 6.630447 22 C 5.010651 4.438678 6.552960 6.926122 7.155028 23 H 3.075104 2.286856 4.559898 4.866942 5.108489 24 C 5.598764 5.552014 7.064518 7.612400 7.847601 25 H 4.510781 4.940243 5.746141 6.409023 6.646309 26 C 5.853435 5.504843 7.389976 7.843290 8.073532 27 H 5.592782 4.817970 7.100334 7.384405 7.600271 28 H 6.515208 6.566539 7.930007 8.508014 8.738738 29 H 6.915399 6.505630 8.456338 8.887800 9.111594 30 N 3.247260 3.235800 4.742372 5.286677 5.539721 6 7 8 9 10 6 C 0.000000 7 C 2.407344 0.000000 8 C 1.393962 2.784115 0.000000 9 H 1.086485 3.392423 2.151864 0.000000 10 C 2.781740 1.393404 2.410265 3.868221 0.000000 11 H 3.389291 1.085632 3.869683 4.286230 2.155275 12 C 2.415774 2.417087 1.394265 3.398972 1.394730 13 H 2.150906 3.869895 1.085810 2.474061 3.396465 14 H 3.867609 2.149390 3.396394 4.954089 1.085893 15 H 3.400528 3.401651 2.155194 4.296240 2.156073 16 O 3.652204 2.862002 4.798367 3.973384 4.225861 17 H 4.288009 3.249610 5.415494 4.626016 4.634644 18 O 4.465504 3.793094 5.583323 4.685952 5.060453 19 H 5.469236 4.936002 6.503088 5.611507 6.060816 20 C 6.339093 6.309913 7.233270 6.311488 7.207971 21 C 7.538520 6.821212 8.487598 7.692288 7.856766 22 C 7.606468 7.605953 8.422918 7.550079 8.422928 23 H 5.461997 5.749932 6.353837 5.356786 6.603531 24 C 8.656986 8.045830 9.549329 8.766533 8.998629 25 H 7.703024 6.720074 8.675820 7.931705 7.815074 26 C 8.682887 8.390770 9.516210 8.699499 9.250602 27 H 7.869847 8.126467 8.610712 7.733926 8.846722 28 H 9.618509 8.852746 10.506277 9.764078 9.809524 29 H 9.672052 9.419953 10.463802 9.668068 10.231526 30 N 6.333292 5.887607 7.301977 6.428750 6.918603 11 12 13 14 15 11 H 0.000000 12 C 3.402071 0.000000 13 H 4.955432 2.154519 0.000000 14 H 2.478603 2.154878 4.296897 0.000000 15 H 4.300233 1.085672 2.484876 2.485894 0.000000 16 O 2.562783 5.032798 5.741796 4.874943 6.088679 17 H 2.723781 5.560653 6.388518 5.179466 6.606463 18 O 3.473467 5.835515 6.473545 5.655024 6.857460 19 H 4.650865 6.763743 7.313145 6.600210 7.721707 20 C 6.264019 7.632310 7.836831 7.793686 8.483019 21 C 6.393444 8.633720 9.284670 8.234261 9.520248 22 C 7.554838 8.805512 8.960179 8.958517 9.591679 23 H 5.873446 6.877633 6.887314 7.292622 7.730722 24 C 7.664623 9.708712 10.282849 9.354116 10.543857 25 H 6.139779 8.728851 9.551071 8.117928 9.635391 26 C 8.178732 9.782643 10.131929 9.681796 10.572786 27 H 8.199035 9.074989 9.030132 9.426289 9.805308 28 H 8.380071 10.596865 11.273879 10.091373 11.422343 29 H 9.220215 10.728989 11.037861 10.640804 11.480856 30 N 5.627749 7.566097 8.050200 7.420768 8.472279 16 17 18 19 20 16 O 0.000000 17 H 0.971435 0.000000 18 O 2.577671 1.920322 0.000000 19 H 4.036838 3.335666 1.461824 0.000000 20 C 5.867460 5.307387 3.391601 2.095757 0.000000 21 C 5.941550 5.103474 3.449747 2.121137 2.347043 22 C 7.239821 6.646118 4.730899 3.351079 1.384997 23 H 5.467190 5.068422 3.232910 2.308438 1.085649 24 C 7.300403 6.478816 4.773121 3.367204 2.753640 25 H 5.637126 4.720450 3.370310 2.376121 3.295877 26 C 7.868147 7.148731 5.295497 3.834367 2.391442 27 H 7.932655 7.425839 5.516500 4.229521 2.139585 28 H 8.031704 7.156696 5.581500 4.252618 3.835927 29 H 8.952127 8.231033 6.379811 4.918770 3.378862 30 N 5.139738 4.427837 2.565699 1.104024 1.340513 21 22 23 24 25 21 C 0.000000 22 C 2.750770 0.000000 23 H 3.285060 2.197003 0.000000 24 C 1.383123 2.411125 3.834712 0.000000 25 H 1.082939 3.831382 4.112298 2.174338 0.000000 26 C 2.389703 1.392664 3.410775 1.394458 3.396499 27 H 3.833057 1.082637 2.547078 3.402292 4.912884 28 H 2.139151 3.402125 4.915802 1.082632 2.515854 29 H 3.376232 2.152726 4.327849 2.152630 4.307727 30 N 1.340378 2.362018 2.047977 2.362520 2.064481 26 27 28 29 30 26 C 0.000000 27 H 2.164120 0.000000 28 H 2.165920 4.314553 0.000000 29 H 1.084414 2.502286 2.501727 0.000000 30 N 2.730508 3.337850 3.338654 3.814920 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254817 0.628571 -0.752071 2 8 0 0.032850 -0.433580 -1.322067 3 6 0 -1.680683 1.208692 -0.898479 4 1 0 -1.894082 1.255750 -1.973266 5 6 0 -2.684586 0.277190 -0.240472 6 6 0 -3.318117 -0.721999 -0.981479 7 6 0 -2.960941 0.389524 1.123811 8 6 0 -4.208014 -1.602670 -0.368591 9 1 0 -3.113432 -0.813133 -2.044611 10 6 0 -3.851227 -0.488475 1.738694 11 1 0 -2.482441 1.175882 1.699376 12 6 0 -4.476749 -1.488769 0.994780 13 1 0 -4.696196 -2.373278 -0.957511 14 1 0 -4.058357 -0.388922 2.799990 15 1 0 -5.173163 -2.170856 1.472743 16 8 0 -1.737297 2.510693 -0.357538 17 1 0 -0.871430 2.640955 0.063166 18 8 0 0.529959 1.330866 -0.022949 19 1 0 1.851805 0.714698 0.076982 20 6 0 2.995604 -0.955591 -0.465290 21 6 0 3.839134 0.824918 0.810195 22 6 0 4.214788 -1.610558 -0.412130 23 1 0 2.110640 -1.323630 -0.975210 24 6 0 5.079909 0.219983 0.897146 25 1 0 3.611919 1.781324 1.264526 26 6 0 5.268037 -1.014919 0.277357 27 1 0 4.331663 -2.568400 -0.903031 28 1 0 5.880479 0.707643 1.438781 29 1 0 6.231805 -1.508868 0.333210 30 7 0 2.841810 0.230231 0.140638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0138867 0.1892541 0.1792190 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1098.9213899595 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1098.9047838452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453367216 A.U. after 13 cycles Convg = 0.4052D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312065 -0.000324797 -0.000119758 2 8 -0.000156126 0.000285709 0.000145326 3 6 -0.000083238 0.000077307 -0.000056458 4 1 -0.000009635 -0.000010971 -0.000008233 5 6 0.000022589 0.000020615 0.000000627 6 6 -0.000011320 -0.000015513 -0.000015351 7 6 0.000007906 0.000011492 -0.000007949 8 6 -0.000008633 -0.000020857 0.000002721 9 1 -0.000001368 -0.000011821 -0.000001167 10 6 0.000010157 0.000028934 0.000033052 11 1 0.000001204 0.000012554 0.000005652 12 6 -0.000022444 -0.000019123 0.000011133 13 1 -0.000000216 -0.000014586 0.000010141 14 1 -0.000000390 0.000007952 0.000007555 15 1 0.000003222 0.000001152 0.000016516 16 8 0.000126932 -0.000059597 0.000028647 17 1 -0.000111139 -0.000006971 -0.000040055 18 8 0.000024498 -0.000107077 0.000035894 19 1 -0.000220496 0.000260990 -0.000151524 20 6 -0.000025942 0.000067956 0.000022835 21 6 -0.000073113 -0.000003910 -0.000032385 22 6 0.000007116 -0.000023754 -0.000011396 23 1 0.000015201 -0.000025283 0.000004943 24 6 0.000052042 0.000019078 0.000013034 25 1 0.000008546 0.000018182 0.000001454 26 6 0.000022990 0.000003135 0.000006805 27 1 -0.000001620 -0.000006161 0.000011814 28 1 0.000003937 0.000008898 -0.000001787 29 1 0.000001203 -0.000005073 0.000008114 30 7 0.000106072 -0.000168459 0.000079798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324797 RMS 0.000082940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000353417 RMS 0.000043665 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 DE= -5.56D-06 DEPred=-1.47D-06 R= 3.79D+00 SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.4142D-01 4.3077D-02 Trust test= 3.79D+00 RLast= 1.44D-02 DXMaxT set to 8.41D-02 Eigenvalues --- 0.00239 0.00378 0.00452 0.00718 0.01320 Eigenvalues --- 0.01522 0.02129 0.02182 0.02192 0.02197 Eigenvalues --- 0.02203 0.02204 0.02208 0.02210 0.02212 Eigenvalues --- 0.02215 0.02248 0.02275 0.02297 0.02354 Eigenvalues --- 0.02424 0.02484 0.02553 0.03142 0.03700 Eigenvalues --- 0.04681 0.06351 0.06583 0.07698 0.08586 Eigenvalues --- 0.15675 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16010 Eigenvalues --- 0.16187 0.17174 0.18388 0.20687 0.21498 Eigenvalues --- 0.21987 0.22000 0.22006 0.22021 0.23522 Eigenvalues --- 0.23738 0.25062 0.25538 0.26034 0.29569 Eigenvalues --- 0.31239 0.34211 0.35384 0.35443 0.35448 Eigenvalues --- 0.35460 0.35484 0.35519 0.35595 0.35795 Eigenvalues --- 0.35836 0.35863 0.36526 0.42666 0.42731 Eigenvalues --- 0.44240 0.44515 0.46258 0.46860 0.47107 Eigenvalues --- 0.47123 0.47759 0.48423 0.51184 0.54854 Eigenvalues --- 0.55518 0.57145 0.73201 0.945891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.57263723D-07. DIIS coeffs: 0.67924 0.51834 -0.10018 0.04609 -0.14349 Iteration 1 RMS(Cart)= 0.00379725 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34190 -0.00035 0.00029 -0.00037 -0.00008 2.34182 R2 2.92210 0.00008 -0.00040 -0.00037 -0.00077 2.92133 R3 2.42055 -0.00005 0.00014 0.00009 0.00023 2.42079 R4 2.07261 0.00000 0.00000 -0.00008 -0.00008 2.07253 R5 2.87120 0.00001 -0.00008 0.00032 0.00024 2.87143 R6 2.66648 -0.00005 0.00000 0.00033 0.00033 2.66680 R7 2.63807 0.00004 -0.00005 -0.00004 -0.00009 2.63797 R8 2.63903 0.00002 -0.00007 0.00008 0.00000 2.63904 R9 2.63421 0.00003 -0.00005 0.00006 0.00001 2.63422 R10 2.05316 0.00000 0.00000 -0.00003 -0.00003 2.05313 R11 2.63315 0.00002 -0.00006 0.00002 -0.00004 2.63311 R12 2.05155 0.00001 -0.00001 -0.00001 -0.00002 2.05153 R13 2.63478 0.00003 -0.00005 -0.00003 -0.00007 2.63470 R14 2.05188 0.00001 -0.00001 -0.00002 -0.00003 2.05186 R15 2.63566 0.00003 -0.00004 0.00003 -0.00002 2.63564 R16 2.05204 0.00000 -0.00002 -0.00001 -0.00002 2.05202 R17 2.05162 0.00000 -0.00001 -0.00001 -0.00002 2.05160 R18 1.83575 -0.00011 0.00008 -0.00011 -0.00003 1.83572 R19 2.76245 -0.00015 -0.00020 -0.00403 -0.00423 2.75822 R20 2.08630 0.00017 0.00008 0.00169 0.00176 2.08807 R21 2.61726 0.00003 -0.00004 0.00000 -0.00004 2.61723 R22 2.05158 0.00000 0.00000 -0.00008 -0.00008 2.05150 R23 2.53320 -0.00003 0.00000 -0.00005 -0.00005 2.53315 R24 2.61372 0.00006 -0.00004 0.00003 -0.00001 2.61371 R25 2.04646 0.00001 -0.00002 0.00004 0.00002 2.04648 R26 2.53295 0.00000 0.00001 -0.00006 -0.00005 2.53289 R27 2.63175 0.00002 -0.00004 -0.00003 -0.00007 2.63169 R28 2.04589 0.00000 0.00000 -0.00002 -0.00002 2.04587 R29 2.63514 0.00002 -0.00005 -0.00002 -0.00006 2.63508 R30 2.04588 0.00000 0.00000 -0.00002 -0.00002 2.04586 R31 2.04924 0.00000 -0.00001 -0.00001 -0.00002 2.04923 A1 2.08523 -0.00004 0.00016 -0.00001 0.00015 2.08538 A2 2.20125 0.00013 -0.00020 -0.00015 -0.00035 2.20090 A3 1.99671 -0.00009 0.00004 0.00016 0.00019 1.99690 A4 1.86324 0.00002 0.00006 0.00013 0.00019 1.86343 A5 1.91586 -0.00001 0.00000 -0.00011 -0.00011 1.91575 A6 1.92503 -0.00001 -0.00017 0.00062 0.00045 1.92548 A7 1.89879 0.00002 0.00007 -0.00038 -0.00031 1.89848 A8 1.90528 0.00001 0.00011 -0.00046 -0.00034 1.90494 A9 1.95322 -0.00002 -0.00007 0.00018 0.00011 1.95333 A10 2.10457 0.00005 -0.00001 -0.00002 -0.00003 2.10454 A11 2.09962 -0.00004 -0.00005 0.00003 -0.00002 2.09960 A12 2.07867 -0.00001 0.00006 0.00000 0.00005 2.07873 A13 2.10427 0.00000 -0.00004 0.00001 -0.00003 2.10424 A14 2.08741 0.00000 0.00004 -0.00001 0.00002 2.08743 A15 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A16 2.10232 0.00001 -0.00003 -0.00001 -0.00003 2.10229 A17 2.08171 0.00000 -0.00003 0.00011 0.00008 2.08179 A18 2.09910 -0.00001 0.00005 -0.00010 -0.00004 2.09906 A19 2.09597 0.00000 -0.00001 -0.00001 -0.00002 2.09596 A20 2.09085 0.00000 0.00000 0.00001 0.00002 2.09087 A21 2.09634 0.00000 0.00000 0.00000 0.00000 2.09634 A22 2.09798 0.00000 -0.00001 -0.00001 -0.00002 2.09796 A23 2.08908 0.00000 -0.00001 0.00006 0.00005 2.08913 A24 2.09613 0.00000 0.00002 -0.00005 -0.00003 2.09610 A25 2.08714 0.00000 0.00002 0.00002 0.00004 2.08718 A26 2.09764 0.00000 -0.00001 -0.00001 -0.00002 2.09762 A27 2.09839 0.00000 -0.00001 -0.00001 -0.00002 2.09837 A28 1.82760 0.00003 -0.00036 0.00092 0.00056 1.82816 A29 1.94101 0.00008 -0.00025 -0.00101 -0.00126 1.93975 A30 2.18373 -0.00003 0.00012 -0.00022 -0.00010 2.18363 A31 2.09668 0.00001 0.00000 0.00012 0.00012 2.09679 A32 2.00278 0.00002 -0.00011 0.00010 -0.00002 2.00276 A33 2.15090 -0.00002 0.00006 -0.00015 -0.00010 2.15080 A34 2.09999 0.00002 0.00001 0.00016 0.00017 2.10016 A35 2.03229 0.00000 -0.00007 -0.00001 -0.00007 2.03222 A36 2.07428 0.00001 0.00001 0.00000 0.00001 2.07430 A37 2.08980 -0.00001 0.00000 0.00001 0.00000 2.08980 A38 2.11910 0.00000 -0.00001 -0.00001 -0.00002 2.11908 A39 2.07192 -0.00001 0.00000 -0.00005 -0.00005 2.07187 A40 2.09186 0.00001 0.00000 0.00004 0.00004 2.09190 A41 2.11940 0.00000 0.00000 0.00001 0.00001 2.11941 A42 2.09068 -0.00001 0.00000 -0.00004 -0.00004 2.09064 A43 2.09766 0.00000 0.00001 -0.00001 0.00000 2.09766 A44 2.09484 0.00001 -0.00001 0.00005 0.00004 2.09488 A45 2.05443 0.00003 0.00001 0.00078 0.00079 2.05522 A46 2.09593 -0.00002 0.00002 -0.00059 -0.00058 2.09535 A47 2.13282 -0.00001 -0.00003 -0.00019 -0.00021 2.13261 A48 3.11993 0.00001 -0.00003 0.00194 0.00191 3.12184 A49 3.14364 0.00013 0.00238 0.00712 0.00950 3.15314 D1 -0.91150 -0.00001 -0.00071 0.00232 0.00161 -0.90989 D2 1.14374 0.00001 -0.00059 0.00188 0.00129 1.14503 D3 -2.97940 -0.00003 -0.00079 0.00246 0.00167 -2.97774 D4 2.23043 0.00001 -0.00103 0.00002 -0.00102 2.22941 D5 -1.99751 0.00004 -0.00092 -0.00042 -0.00134 -1.99885 D6 0.16253 -0.00001 -0.00111 0.00015 -0.00097 0.16157 D7 -0.00790 0.00000 -0.00051 -0.00074 -0.00124 -0.00914 D8 3.13332 -0.00003 -0.00016 0.00175 0.00159 3.13491 D9 -1.60549 -0.00002 -0.00031 -0.00168 -0.00200 -1.60749 D10 1.50860 -0.00003 -0.00035 -0.00145 -0.00181 1.50679 D11 0.42751 0.00000 -0.00020 -0.00181 -0.00201 0.42549 D12 -2.74159 0.00000 -0.00024 -0.00158 -0.00182 -2.74341 D13 2.53423 0.00002 -0.00005 -0.00252 -0.00257 2.53165 D14 -0.63487 0.00001 -0.00009 -0.00229 -0.00238 -0.63725 D15 -0.11932 0.00001 -0.00034 -0.00154 -0.00187 -0.12120 D16 -2.16131 -0.00001 -0.00038 -0.00178 -0.00216 -2.16347 D17 2.01893 -0.00003 -0.00050 -0.00112 -0.00162 2.01731 D18 3.10690 -0.00001 0.00009 0.00005 0.00013 3.10704 D19 -0.03327 -0.00001 0.00002 0.00020 0.00022 -0.03305 D20 -0.00751 0.00000 0.00013 -0.00018 -0.00005 -0.00757 D21 3.13550 0.00000 0.00006 -0.00003 0.00003 3.13553 D22 -3.10829 0.00001 -0.00007 -0.00006 -0.00013 -3.10842 D23 0.04467 0.00000 0.00001 -0.00021 -0.00021 0.04447 D24 0.00621 0.00000 -0.00011 0.00016 0.00005 0.00626 D25 -3.12402 0.00000 -0.00003 0.00001 -0.00002 -3.12404 D26 0.00379 0.00000 -0.00011 0.00021 0.00010 0.00389 D27 3.13827 0.00000 -0.00002 -0.00003 -0.00005 3.13822 D28 -3.13922 0.00000 -0.00005 0.00006 0.00001 -3.13921 D29 -0.00474 0.00000 0.00005 -0.00018 -0.00014 -0.00488 D30 -0.00119 0.00000 0.00008 -0.00017 -0.00010 -0.00128 D31 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13983 D32 3.12893 0.00000 0.00000 -0.00002 -0.00002 3.12890 D33 -0.00973 0.00000 -0.00008 0.00016 0.00009 -0.00965 D34 0.00131 0.00000 0.00007 -0.00021 -0.00014 0.00118 D35 3.13651 0.00000 0.00008 -0.00019 -0.00011 3.13640 D36 -3.13314 0.00000 -0.00002 0.00003 0.00001 -3.13313 D37 0.00206 0.00000 -0.00002 0.00005 0.00004 0.00209 D38 -0.00261 0.00000 -0.00006 0.00019 0.00014 -0.00247 D39 -3.13781 0.00000 -0.00006 0.00017 0.00011 -3.13769 D40 3.13604 0.00000 0.00002 0.00001 0.00003 3.13607 D41 0.00084 0.00000 0.00001 -0.00001 0.00000 0.00085 D42 -0.05404 -0.00001 -0.00418 0.00314 -0.00103 -0.05508 D43 3.09198 0.00003 -0.00317 0.00564 0.00246 3.09443 D44 3.13784 0.00000 0.00034 -0.00066 -0.00032 3.13752 D45 -0.00371 0.00000 0.00016 -0.00036 -0.00020 -0.00390 D46 -0.00098 0.00000 0.00001 -0.00005 -0.00004 -0.00102 D47 3.14066 0.00000 -0.00017 0.00026 0.00009 3.14075 D48 -3.13660 0.00000 0.00010 0.00002 0.00012 -3.13648 D49 0.00126 0.00000 -0.00003 0.00014 0.00011 0.00137 D50 0.00749 -0.00001 -0.00020 0.00057 0.00038 0.00787 D51 -3.13783 0.00000 -0.00033 0.00069 0.00036 -3.13747 D52 3.13971 0.00000 -0.00006 0.00008 0.00002 3.13973 D53 -0.00242 0.00000 0.00001 0.00000 0.00001 -0.00241 D54 -0.00084 0.00000 -0.00002 0.00002 -0.00001 -0.00085 D55 3.14022 0.00000 0.00005 -0.00007 -0.00002 3.14020 D56 3.13745 0.00000 -0.00010 0.00000 -0.00010 3.13735 D57 -0.00033 0.00000 0.00004 -0.00012 -0.00008 -0.00041 D58 -0.00317 0.00001 -0.00007 -0.00005 -0.00012 -0.00330 D59 -3.14095 0.00000 0.00007 -0.00018 -0.00011 -3.14106 D60 -0.00018 0.00000 0.00001 -0.00005 -0.00005 -0.00023 D61 3.14102 0.00000 -0.00008 0.00011 0.00003 3.14105 D62 3.14136 0.00000 0.00019 -0.00036 -0.00017 3.14119 D63 -0.00062 0.00000 0.00010 -0.00020 -0.00010 -0.00072 D64 0.00107 0.00000 0.00000 0.00007 0.00007 0.00114 D65 -3.14013 0.00000 0.00009 -0.00010 0.00000 -3.14013 D66 -3.13998 0.00000 -0.00007 0.00015 0.00008 -3.13989 D67 0.00201 0.00000 0.00002 -0.00001 0.00001 0.00202 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015197 0.001800 NO RMS Displacement 0.003798 0.001200 NO Predicted change in Energy=-1.279783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254574 0.632239 -0.751222 2 8 0 0.033503 -0.426624 -1.327008 3 6 0 -1.680433 1.212265 -0.893732 4 1 0 -1.895227 1.263533 -1.968006 5 6 0 -2.683277 0.277426 -0.238560 6 6 0 -3.318835 -0.717357 -0.983654 7 6 0 -2.956629 0.382468 1.126910 8 6 0 -4.207799 -1.600987 -0.373660 9 1 0 -3.116451 -0.802795 -2.047682 10 6 0 -3.845958 -0.498486 1.738894 11 1 0 -2.476534 1.165409 1.705778 12 6 0 -4.473573 -1.494358 0.990839 13 1 0 -4.697652 -2.368104 -0.965715 14 1 0 -4.050810 -0.404672 2.801142 15 1 0 -5.169325 -2.178677 1.466547 16 8 0 -1.737514 2.512341 -0.347782 17 1 0 -0.872138 2.641511 0.074231 18 8 0 0.531368 1.332470 -0.021156 19 1 0 1.851485 0.716811 0.071823 20 6 0 2.995857 -0.954547 -0.470740 21 6 0 3.837878 0.823151 0.809310 22 6 0 4.214316 -1.610664 -0.415724 23 1 0 2.111941 -1.320968 -0.983546 24 6 0 5.077949 0.217079 0.898275 25 1 0 3.610481 1.779103 1.264531 26 6 0 5.266455 -1.017039 0.277118 27 1 0 4.331534 -2.567796 -0.907906 28 1 0 5.877669 0.703260 1.442467 29 1 0 6.229647 -1.511920 0.334448 30 7 0 2.841526 0.230447 0.136614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239238 0.000000 3 C 1.545903 2.410657 0.000000 4 H 2.137952 2.643390 1.096735 0.000000 5 C 2.507451 3.010199 1.519496 2.141124 0.000000 6 C 3.356357 3.382394 2.532960 2.630500 1.395956 7 C 3.300131 3.951865 2.529869 3.388415 1.396519 8 C 4.556077 4.502959 3.817387 4.011907 2.422985 9 H 3.454051 3.253165 2.730241 2.401551 2.151148 10 C 4.514117 4.945213 3.814038 4.544355 2.421609 11 H 3.355328 4.246486 2.719085 3.720784 2.147488 12 C 5.035588 5.179401 4.321926 4.796727 2.802820 13 H 5.365540 5.126764 4.682717 4.695419 3.403718 14 H 5.301498 5.807212 4.678169 5.493107 3.402234 15 H 6.080668 6.159793 5.407566 5.862139 3.888478 16 O 2.428303 3.568319 1.411211 2.051712 2.429247 17 H 2.258302 3.492436 1.906053 2.667633 2.994488 18 O 1.281024 2.246671 2.380736 3.111806 3.390327 19 H 2.262750 2.563051 3.694891 4.300890 4.566559 20 C 3.627928 3.128488 5.171237 5.575337 5.815860 21 C 4.384047 4.538619 5.788223 6.385602 6.627315 22 C 5.011402 4.439773 6.553281 6.927994 7.153535 23 H 3.077237 2.288607 4.561517 4.868901 5.109206 24 C 5.597231 5.550916 7.062394 7.611558 7.844275 25 H 4.507461 4.937214 5.742228 6.405305 6.642718 26 C 5.853150 5.505052 7.389178 7.844187 8.070923 27 H 5.594386 4.820096 7.101606 7.387519 7.599400 28 H 6.513196 6.565128 7.927284 8.506653 8.734815 29 H 6.915289 6.506189 8.455707 8.889207 9.108804 30 N 3.245847 3.234026 4.740643 5.285217 5.537726 6 7 8 9 10 6 C 0.000000 7 C 2.407341 0.000000 8 C 1.393970 2.784104 0.000000 9 H 1.086468 3.392407 2.151859 0.000000 10 C 2.781732 1.393381 2.410253 3.868195 0.000000 11 H 3.389295 1.085622 3.869662 4.286231 2.155218 12 C 2.415735 2.417046 1.394225 3.398918 1.394721 13 H 2.150913 3.869870 1.085797 2.474074 3.396434 14 H 3.867589 2.149389 3.396349 4.954051 1.085881 15 H 3.400478 3.401594 2.155138 4.296177 2.156041 16 O 3.651829 2.863095 4.798171 3.972562 4.226681 17 H 4.288058 3.249078 5.415351 4.626305 4.634036 18 O 4.466795 3.792978 5.584723 4.687509 5.060747 19 H 5.468371 4.933858 6.502735 5.610872 6.059450 20 C 6.339928 6.306520 7.233254 6.314276 7.204229 21 C 7.537004 6.816187 8.485799 7.692125 7.851891 22 C 7.607162 7.600971 8.422226 7.553548 8.417086 23 H 5.464218 5.748576 6.355272 5.360688 6.601873 24 C 8.655681 8.039532 9.547161 8.767382 8.991929 25 H 7.700784 6.715390 8.673764 7.930231 7.810949 26 C 8.682544 8.384503 9.514515 8.701937 9.243472 27 H 7.871341 8.121690 8.610478 7.738656 8.840756 28 H 9.616648 8.845751 10.503549 9.764402 9.802092 29 H 9.671724 9.412990 10.461817 9.670933 10.223372 30 N 6.332724 5.884081 7.301199 6.429325 6.915280 11 12 13 14 15 11 H 0.000000 12 C 3.402008 0.000000 13 H 4.955396 2.154472 0.000000 14 H 2.478573 2.154842 4.296823 0.000000 15 H 4.300147 1.085661 2.484805 2.485823 0.000000 16 O 2.564660 5.033047 5.741342 4.876067 6.088904 17 H 2.723033 5.560208 6.388450 5.178729 6.605949 18 O 3.472417 5.836482 6.475268 5.655031 6.858520 19 H 4.647881 6.763151 7.313302 6.598787 7.721455 20 C 6.259274 7.630203 7.837936 7.788651 8.480670 21 C 6.386909 8.630412 9.283863 8.228387 9.516965 22 C 7.548168 8.801782 8.960993 8.950695 9.587403 23 H 5.871000 6.877300 6.889657 7.289922 7.730165 24 C 7.656475 9.704079 10.282024 9.345679 10.538937 25 H 6.133765 8.725960 9.549786 8.113287 9.632747 26 C 8.170559 9.777800 10.131804 9.672493 10.567386 27 H 8.192555 9.071240 9.031579 9.418058 9.800803 28 H 8.371119 10.591587 11.272535 10.082074 11.416751 29 H 9.211201 10.723342 11.037633 10.630069 11.474440 30 N 5.623006 7.564081 8.050268 7.416696 8.470320 16 17 18 19 20 16 O 0.000000 17 H 0.971419 0.000000 18 O 2.578101 1.921592 0.000000 19 H 4.034960 3.335056 1.459586 0.000000 20 C 5.868495 5.309427 3.392091 2.096998 0.000000 21 C 5.939463 5.102061 3.447041 2.121545 2.346856 22 C 7.240723 6.647786 4.730944 3.352285 1.384976 23 H 5.469621 5.071968 3.234987 2.309585 1.085607 24 C 7.298727 6.477689 4.770833 3.367911 2.753546 25 H 5.633671 4.717461 3.366514 2.375939 3.295720 26 C 7.867821 7.149019 5.294357 3.835415 2.391404 27 H 7.934410 7.428302 5.517215 4.230739 2.139561 28 H 8.029246 7.154634 5.578624 4.253118 3.835821 29 H 8.951858 8.231285 6.378667 4.919809 3.378815 30 N 5.138997 4.428140 2.564406 1.104957 1.340487 21 22 23 24 25 21 C 0.000000 22 C 2.750612 0.000000 23 H 3.284880 2.196890 0.000000 24 C 1.383117 2.411037 3.834585 0.000000 25 H 1.082950 3.831239 4.112166 2.174287 0.000000 26 C 2.389636 1.392629 3.410660 1.394425 3.396417 27 H 3.832890 1.082629 2.546938 3.402199 4.912731 28 H 2.139161 3.402038 4.915663 1.082622 2.515798 29 H 3.376182 2.152688 4.327710 2.152614 4.307658 30 N 1.340349 2.362058 2.047911 2.362603 2.064419 26 27 28 29 30 26 C 0.000000 27 H 2.164071 0.000000 28 H 2.165883 4.314463 0.000000 29 H 1.084404 2.502229 2.501723 0.000000 30 N 2.730612 3.337860 3.338708 3.815015 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255024 0.632043 -0.751252 2 8 0 0.032986 -0.427149 -1.326467 3 6 0 -1.680804 1.212158 -0.894195 4 1 0 -1.895490 1.262899 -1.968515 5 6 0 -2.683816 0.277770 -0.238638 6 6 0 -3.319418 -0.717323 -0.983281 7 6 0 -2.957285 0.383545 1.126753 8 6 0 -4.208540 -1.600538 -0.372917 9 1 0 -3.116943 -0.803330 -2.047245 10 6 0 -3.846773 -0.496994 1.739104 11 1 0 -2.477156 1.166728 1.705263 12 6 0 -4.474430 -1.493178 0.991502 13 1 0 -4.698425 -2.367903 -0.964625 14 1 0 -4.051714 -0.402611 2.801285 15 1 0 -5.170305 -2.177173 1.467495 16 8 0 -1.737788 2.512520 -0.348918 17 1 0 -0.872437 2.641809 0.073110 18 8 0 0.530928 1.332559 -0.021471 19 1 0 1.850966 0.716797 0.071948 20 6 0 2.995199 -0.954970 -0.469649 21 6 0 3.837302 0.823289 0.809567 22 6 0 4.213578 -1.611198 -0.414180 23 1 0 2.111290 -1.321553 -0.982350 24 6 0 5.077295 0.217122 0.898961 25 1 0 3.609971 1.779500 1.264277 26 6 0 5.265719 -1.017337 0.278456 27 1 0 4.330733 -2.568596 -0.905860 28 1 0 5.877020 0.703490 1.442979 29 1 0 6.228849 -1.512298 0.336131 30 7 0 2.840946 0.230353 0.137082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0127575 0.1893755 0.1793196 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1098.9854851669 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1098.9688778585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -783.453364781 A.U. after 13 cycles Convg = 0.2215D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580381 -0.000100310 -0.000427514 2 8 -0.000219649 0.000196253 0.000252598 3 6 -0.000290272 0.000093699 0.000077207 4 1 0.000034181 -0.000006840 -0.000021449 5 6 0.000041715 0.000097960 -0.000011895 6 6 -0.000005264 -0.000028991 -0.000009517 7 6 0.000005690 0.000002921 -0.000005049 8 6 -0.000011683 -0.000018809 -0.000015705 9 1 0.000002118 -0.000010646 -0.000015529 10 6 0.000003417 0.000033423 0.000039186 11 1 0.000005774 0.000020168 0.000015924 12 6 -0.000025961 -0.000034298 0.000022908 13 1 -0.000002417 -0.000017774 0.000000395 14 1 -0.000002529 0.000011938 0.000014952 15 1 -0.000002582 -0.000006033 0.000017172 16 8 0.000135796 -0.000154846 0.000050410 17 1 -0.000124647 -0.000035613 -0.000098487 18 8 -0.000050095 -0.000152413 0.000057838 19 1 -0.000157091 0.000110151 0.000052157 20 6 -0.000061509 0.000106990 -0.000000831 21 6 -0.000080551 0.000012475 -0.000023267 22 6 0.000004663 -0.000052252 -0.000023971 23 1 -0.000003147 -0.000048509 0.000015315 24 6 0.000064171 0.000016861 0.000029479 25 1 0.000010716 0.000019548 0.000004017 26 6 0.000043936 -0.000000853 0.000011273 27 1 -0.000001669 -0.000016749 0.000012307 28 1 0.000008805 0.000015097 0.000003442 29 1 0.000010582 -0.000004678 0.000009056 30 7 0.000087121 -0.000047870 -0.000032423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580381 RMS 0.000104851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341275 RMS 0.000052098 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 DE= 2.43D-06 DEPred=-1.28D-06 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.34D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00242 0.00362 0.00497 0.00965 0.01379 Eigenvalues --- 0.01539 0.02135 0.02179 0.02193 0.02200 Eigenvalues --- 0.02204 0.02204 0.02208 0.02210 0.02213 Eigenvalues --- 0.02221 0.02248 0.02278 0.02299 0.02353 Eigenvalues --- 0.02427 0.02459 0.02581 0.03129 0.03883 Eigenvalues --- 0.05015 0.06373 0.06565 0.07547 0.08396 Eigenvalues --- 0.15820 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16007 Eigenvalues --- 0.16152 0.17118 0.18365 0.20880 0.21448 Eigenvalues --- 0.21987 0.22000 0.22005 0.22014 0.23489 Eigenvalues --- 0.23851 0.25063 0.25489 0.26275 0.29602 Eigenvalues --- 0.31066 0.34213 0.35380 0.35429 0.35443 Eigenvalues --- 0.35459 0.35482 0.35522 0.35589 0.35794 Eigenvalues --- 0.35836 0.35851 0.36644 0.42646 0.42722 Eigenvalues --- 0.44241 0.44589 0.46824 0.47044 0.47120 Eigenvalues --- 0.47546 0.47781 0.48350 0.52054 0.54821 Eigenvalues --- 0.56913 0.58080 0.71986 0.885001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.84117621D-07. DIIS coeffs: 0.53097 0.34947 0.32492 -0.05157 -0.15380 Iteration 1 RMS(Cart)= 0.00254149 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34182 -0.00034 0.00016 -0.00043 -0.00027 2.34155 R2 2.92133 0.00020 0.00014 0.00015 0.00028 2.92161 R3 2.42079 -0.00006 -0.00003 -0.00004 -0.00007 2.42072 R4 2.07253 0.00001 0.00002 -0.00002 0.00000 2.07253 R5 2.87143 -0.00003 -0.00009 0.00006 -0.00003 2.87140 R6 2.66680 -0.00018 -0.00007 -0.00010 -0.00018 2.66663 R7 2.63797 0.00005 0.00002 0.00000 0.00002 2.63800 R8 2.63904 0.00004 -0.00003 0.00008 0.00004 2.63908 R9 2.63422 0.00004 -0.00002 0.00004 0.00002 2.63424 R10 2.05313 0.00002 0.00001 0.00000 0.00001 2.05314 R11 2.63311 0.00003 -0.00001 0.00003 0.00002 2.63313 R12 2.05153 0.00002 0.00000 0.00002 0.00002 2.05155 R13 2.63470 0.00005 0.00001 0.00003 0.00003 2.63474 R14 2.05186 0.00001 0.00001 0.00000 0.00001 2.05187 R15 2.63564 0.00006 -0.00001 0.00005 0.00004 2.63568 R16 2.05202 0.00001 0.00000 0.00001 0.00001 2.05203 R17 2.05160 0.00001 0.00000 0.00000 0.00001 2.05161 R18 1.83572 -0.00015 0.00007 -0.00025 -0.00018 1.83554 R19 2.75822 -0.00010 0.00156 -0.00228 -0.00071 2.75750 R20 2.08807 0.00009 -0.00066 0.00096 0.00029 2.08836 R21 2.61723 0.00006 0.00000 0.00005 0.00004 2.61727 R22 2.05150 0.00001 0.00003 -0.00003 0.00000 2.05150 R23 2.53315 -0.00002 0.00002 -0.00006 -0.00004 2.53312 R24 2.61371 0.00008 -0.00002 0.00008 0.00006 2.61377 R25 2.04648 0.00001 -0.00001 0.00003 0.00001 2.04649 R26 2.53289 0.00001 0.00002 -0.00004 -0.00001 2.53288 R27 2.63169 0.00006 0.00001 0.00003 0.00004 2.63173 R28 2.04587 0.00001 0.00001 0.00000 0.00001 2.04588 R29 2.63508 0.00004 0.00001 0.00002 0.00003 2.63511 R30 2.04586 0.00001 0.00001 0.00000 0.00000 2.04586 R31 2.04923 0.00001 0.00000 0.00001 0.00001 2.04924 A1 2.08538 -0.00008 0.00004 -0.00023 -0.00018 2.08519 A2 2.20090 0.00016 0.00000 0.00034 0.00034 2.20124 A3 1.99690 -0.00008 -0.00004 -0.00011 -0.00015 1.99675 A4 1.86343 -0.00002 -0.00009 0.00016 0.00007 1.86350 A5 1.91575 0.00005 0.00003 -0.00002 0.00001 1.91575 A6 1.92548 -0.00005 -0.00016 0.00000 -0.00017 1.92532 A7 1.89848 0.00002 0.00009 0.00009 0.00018 1.89865 A8 1.90494 0.00003 0.00016 -0.00006 0.00010 1.90504 A9 1.95333 -0.00004 -0.00002 -0.00015 -0.00017 1.95316 A10 2.10454 0.00002 0.00002 -0.00002 0.00000 2.10455 A11 2.09960 -0.00001 -0.00002 0.00004 0.00002 2.09962 A12 2.07873 -0.00001 0.00000 -0.00002 -0.00002 2.07870 A13 2.10424 0.00001 0.00000 0.00002 0.00001 2.10426 A14 2.08743 0.00000 0.00000 -0.00002 -0.00002 2.08742 A15 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A16 2.10229 0.00001 0.00000 0.00001 0.00002 2.10230 A17 2.08179 0.00001 -0.00005 0.00009 0.00004 2.08183 A18 2.09906 -0.00002 0.00004 -0.00010 -0.00006 2.09900 A19 2.09596 0.00000 0.00000 0.00000 0.00000 2.09596 A20 2.09087 0.00000 0.00000 -0.00002 -0.00002 2.09086 A21 2.09634 0.00000 0.00000 0.00001 0.00001 2.09635 A22 2.09796 0.00000 0.00001 -0.00001 0.00000 2.09795 A23 2.08913 0.00000 -0.00002 0.00003 0.00001 2.08914 A24 2.09610 0.00000 0.00001 -0.00002 -0.00001 2.09609 A25 2.08718 -0.00001 -0.00001 0.00000 -0.00001 2.08717 A26 2.09762 0.00000 0.00000 0.00000 0.00001 2.09762 A27 2.09837 0.00000 0.00001 0.00000 0.00000 2.09837 A28 1.82816 -0.00004 -0.00027 0.00023 -0.00003 1.82813 A29 1.93975 0.00010 0.00036 -0.00010 0.00027 1.94002 A30 2.18363 -0.00004 0.00010 -0.00023 -0.00013 2.18350 A31 2.09679 0.00001 -0.00005 0.00008 0.00003 2.09682 A32 2.00276 0.00003 -0.00005 0.00015 0.00010 2.00286 A33 2.15080 -0.00002 0.00007 -0.00015 -0.00008 2.15072 A34 2.10016 0.00001 -0.00006 0.00010 0.00004 2.10020 A35 2.03222 0.00001 -0.00001 0.00005 0.00004 2.03226 A36 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A37 2.08980 0.00000 0.00000 0.00000 0.00000 2.08980 A38 2.11908 0.00000 0.00000 0.00000 0.00000 2.11909 A39 2.07187 -0.00001 0.00002 -0.00004 -0.00002 2.07185 A40 2.09190 0.00001 -0.00002 0.00003 0.00001 2.09192 A41 2.11941 0.00001 0.00000 0.00001 0.00001 2.11942 A42 2.09064 -0.00001 0.00002 -0.00003 -0.00002 2.09062 A43 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A44 2.09488 0.00001 -0.00002 0.00004 0.00002 2.09490 A45 2.05522 -0.00002 -0.00029 0.00035 0.00006 2.05528 A46 2.09535 0.00002 0.00022 -0.00025 -0.00003 2.09533 A47 2.13261 0.00000 0.00008 -0.00010 -0.00003 2.13258 A48 3.12184 -0.00005 -0.00086 0.00027 -0.00059 3.12125 A49 3.15314 -0.00001 -0.00260 0.00031 -0.00230 3.15084 D1 -0.90989 -0.00010 -0.00121 -0.00168 -0.00289 -0.91278 D2 1.14503 -0.00005 -0.00114 -0.00149 -0.00264 1.14240 D3 -2.97774 -0.00010 -0.00126 -0.00170 -0.00296 -2.98070 D4 2.22941 0.00007 0.00056 -0.00067 -0.00012 2.22930 D5 -1.99885 0.00011 0.00062 -0.00048 0.00014 -1.99871 D6 0.16157 0.00007 0.00050 -0.00069 -0.00019 0.16138 D7 -0.00914 0.00007 0.00059 0.00081 0.00140 -0.00774 D8 3.13491 -0.00011 -0.00131 -0.00028 -0.00159 3.13332 D9 -1.60749 -0.00002 0.00069 -0.00101 -0.00032 -1.60780 D10 1.50679 -0.00003 0.00055 -0.00089 -0.00034 1.50645 D11 0.42549 0.00000 0.00065 -0.00077 -0.00012 0.42537 D12 -2.74341 0.00000 0.00050 -0.00065 -0.00014 -2.74356 D13 2.53165 0.00003 0.00089 -0.00088 0.00001 2.53166 D14 -0.63725 0.00002 0.00075 -0.00076 -0.00001 -0.63727 D15 -0.12120 0.00000 0.00059 -0.00062 -0.00004 -0.12123 D16 -2.16347 0.00003 0.00070 -0.00078 -0.00009 -2.16356 D17 2.01731 0.00000 0.00049 -0.00076 -0.00026 2.01705 D18 3.10704 -0.00001 -0.00006 -0.00001 -0.00007 3.10697 D19 -0.03305 -0.00001 -0.00011 0.00006 -0.00005 -0.03310 D20 -0.00757 0.00000 0.00008 -0.00013 -0.00005 -0.00762 D21 3.13553 0.00000 0.00003 -0.00006 -0.00003 3.13550 D22 -3.10842 0.00000 0.00009 -0.00005 0.00003 -3.10839 D23 0.04447 0.00000 0.00012 -0.00011 0.00001 0.04448 D24 0.00626 0.00000 -0.00005 0.00007 0.00001 0.00627 D25 -3.12404 0.00000 -0.00002 0.00001 -0.00001 -3.12405 D26 0.00389 0.00000 -0.00009 0.00011 0.00002 0.00391 D27 3.13822 0.00000 0.00002 0.00000 0.00002 3.13824 D28 -3.13921 0.00000 -0.00004 0.00004 0.00001 -3.13921 D29 -0.00488 0.00000 0.00007 -0.00007 0.00000 -0.00488 D30 -0.00128 0.00000 0.00003 0.00001 0.00005 -0.00123 D31 -3.13983 0.00000 -0.00003 0.00004 0.00001 -3.13982 D32 3.12890 0.00000 0.00000 0.00007 0.00007 3.12898 D33 -0.00965 0.00000 -0.00006 0.00010 0.00004 -0.00961 D34 0.00118 0.00000 0.00007 -0.00003 0.00004 0.00121 D35 3.13640 0.00000 0.00009 -0.00008 0.00001 3.13641 D36 -3.13313 0.00000 -0.00004 0.00009 0.00004 -3.13309 D37 0.00209 0.00000 -0.00002 0.00003 0.00001 0.00211 D38 -0.00247 0.00000 -0.00004 -0.00003 -0.00007 -0.00254 D39 -3.13769 0.00000 -0.00006 0.00002 -0.00004 -3.13774 D40 3.13607 0.00000 0.00002 -0.00006 -0.00004 3.13603 D41 0.00085 0.00000 0.00000 0.00000 -0.00001 0.00084 D42 -0.05508 -0.00002 -0.00274 -0.00014 -0.00288 -0.05795 D43 3.09443 -0.00001 -0.00357 -0.00003 -0.00361 3.09083 D44 3.13752 0.00002 0.00041 -0.00031 0.00010 3.13761 D45 -0.00390 0.00001 0.00022 -0.00019 0.00004 -0.00387 D46 -0.00102 0.00000 0.00001 -0.00006 -0.00005 -0.00107 D47 3.14075 -0.00001 -0.00017 0.00007 -0.00011 3.14064 D48 -3.13648 0.00001 0.00005 0.00007 0.00012 -3.13636 D49 0.00137 0.00000 -0.00007 0.00007 0.00001 0.00137 D50 0.00787 -0.00001 -0.00031 0.00030 -0.00001 0.00785 D51 -3.13747 -0.00002 -0.00042 0.00030 -0.00012 -3.13760 D52 3.13973 0.00000 -0.00005 0.00003 -0.00002 3.13971 D53 -0.00241 0.00000 0.00001 -0.00001 0.00000 -0.00241 D54 -0.00085 0.00000 -0.00002 -0.00002 -0.00004 -0.00089 D55 3.14020 0.00000 0.00004 -0.00006 -0.00002 3.14018 D56 3.13735 -0.00001 -0.00005 -0.00003 -0.00007 3.13728 D57 -0.00041 0.00000 0.00007 -0.00003 0.00004 -0.00037 D58 -0.00330 0.00000 -0.00002 -0.00007 -0.00009 -0.00339 D59 -3.14106 0.00000 0.00010 -0.00008 0.00002 -3.14104 D60 -0.00023 0.00000 0.00003 0.00001 0.00004 -0.00019 D61 3.14105 0.00000 -0.00007 0.00006 -0.00001 3.14103 D62 3.14119 0.00001 0.00022 -0.00012 0.00010 3.14129 D63 -0.00072 0.00000 0.00012 -0.00007 0.00005 -0.00067 D64 0.00114 0.00000 -0.00003 0.00003 0.00000 0.00115 D65 -3.14013 0.00001 0.00007 -0.00002 0.00006 -3.14008 D66 -3.13989 0.00000 -0.00009 0.00007 -0.00002 -3.13992 D67 0.00202 0.00000 0.00001 0.00002 0.00003 0.00205 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010761 0.001800 NO RMS Displacement 0.002542 0.001200 NO Predicted change in Energy=-8.445572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254305 0.633389 -0.751727 2 8 0 0.032778 -0.426331 -1.326121 3 6 0 -1.680444 1.213306 -0.893490 4 1 0 -1.895454 1.265640 -1.967668 5 6 0 -2.682960 0.277785 -0.238831 6 6 0 -3.318781 -0.716308 -0.984643 7 6 0 -2.955760 0.381440 1.126879 8 6 0 -4.207397 -1.600648 -0.375145 9 1 0 -3.116855 -0.800652 -2.048851 10 6 0 -3.844771 -0.500194 1.738372 11 1 0 -2.475484 1.163819 1.706377 12 6 0 -4.472592 -1.495421 0.989593 13 1 0 -4.697432 -2.367212 -0.967774 14 1 0 -4.049195 -0.407448 2.800803 15 1 0 -5.168064 -2.180292 1.464922 16 8 0 -1.737530 2.512683 -0.346120 17 1 0 -0.872184 2.641393 0.075874 18 8 0 0.531448 1.333234 -0.021152 19 1 0 1.850916 0.717277 0.073135 20 6 0 2.994023 -0.955798 -0.467365 21 6 0 3.838660 0.824583 0.807141 22 6 0 4.212348 -1.612244 -0.412712 23 1 0 2.109203 -1.323273 -0.977852 24 6 0 5.078710 0.218323 0.895578 25 1 0 3.612358 1.781687 1.260503 26 6 0 5.265819 -1.017339 0.277041 27 1 0 4.328413 -2.570624 -0.902740 28 1 0 5.879450 0.705525 1.437357 29 1 0 6.228922 -1.512445 0.334036 30 7 0 2.841042 0.230663 0.137415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239093 0.000000 3 C 1.546051 2.410542 0.000000 4 H 2.138136 2.644320 1.096735 0.000000 5 C 2.507565 3.008856 1.519478 2.141238 0.000000 6 C 3.356627 3.381368 2.532956 2.630649 1.395968 7 C 3.300075 3.949818 2.529885 3.388551 1.396541 8 C 4.556279 4.501385 3.817396 4.012084 2.423015 9 H 3.454446 3.253098 2.730231 2.401660 2.151155 10 C 4.514095 4.942870 3.814065 4.544529 2.421650 11 H 3.355186 4.244527 2.719163 3.720943 2.147542 12 C 5.035670 5.177243 4.321955 4.796925 2.802868 13 H 5.365786 5.125458 4.682717 4.695581 3.403743 14 H 5.301415 5.804685 4.678207 5.493281 3.402281 15 H 6.080737 6.157521 5.407597 5.862346 3.888529 16 O 2.428213 3.568220 1.411117 2.051701 2.429015 17 H 2.258048 3.492203 1.905882 2.667555 2.994093 18 O 1.280988 2.246706 2.380719 3.111808 3.390247 19 H 2.262607 2.563471 3.694715 4.301264 4.565798 20 C 3.627397 3.128381 5.170807 5.576081 5.813957 21 C 4.383946 4.538758 5.788243 6.385465 6.627561 22 C 5.010866 4.439539 6.552853 6.928589 7.151763 23 H 3.076659 2.288523 4.561006 4.870265 5.106307 24 C 5.597048 5.550942 7.062360 7.611440 7.844358 25 H 4.507632 4.937546 5.742517 6.404951 6.643851 26 C 5.852781 5.504920 7.388945 7.844396 8.070103 27 H 5.593729 4.819722 7.101027 7.388336 7.596944 28 H 6.513082 6.565172 7.927338 8.506295 8.735412 29 H 6.914891 6.505994 8.455449 8.889381 9.107949 30 N 3.245602 3.234181 4.740484 5.285542 5.537001 6 7 8 9 10 6 C 0.000000 7 C 2.407356 0.000000 8 C 1.393982 2.784123 0.000000 9 H 1.086474 3.392426 2.151876 0.000000 10 C 2.781759 1.393393 2.410280 3.868229 0.000000 11 H 3.389339 1.085634 3.869695 4.286286 2.155206 12 C 2.415762 2.417071 1.394242 3.398951 1.394742 13 H 2.150917 3.869894 1.085801 2.474078 3.396470 14 H 3.867622 2.149411 3.396380 4.954090 1.085887 15 H 3.400510 3.401622 2.155159 4.296215 2.156063 16 O 3.651637 2.862867 4.797977 3.972407 4.226465 17 H 4.287738 3.248582 5.414978 4.626087 4.633546 18 O 4.466901 3.792691 5.584767 4.687766 5.060502 19 H 5.468074 4.932271 6.502068 5.611211 6.057731 20 C 6.338488 6.303153 7.230822 6.314111 7.200136 21 C 7.537493 6.816359 8.486376 7.692676 7.852219 22 C 7.605768 7.597821 8.419837 7.553333 8.413143 23 H 5.461819 5.743674 6.351349 5.360211 6.595843 24 C 8.656017 8.039454 9.547522 8.767854 8.991946 25 H 7.702036 6.717047 8.675489 7.931117 7.813074 26 C 8.682041 8.382910 9.513539 8.702067 9.241525 27 H 7.869230 8.117463 8.606931 7.738113 8.835332 28 H 9.617440 8.846602 10.504669 9.765026 9.803308 29 H 9.671163 9.411365 10.460759 9.671006 10.221355 30 N 6.332393 5.882575 7.300474 6.429612 6.913560 11 12 13 14 15 11 H 0.000000 12 C 3.402025 0.000000 13 H 4.955433 2.154497 0.000000 14 H 2.478551 2.154862 4.296865 0.000000 15 H 4.300159 1.085664 2.484842 2.485844 0.000000 16 O 2.564519 5.032851 5.741154 4.875868 6.088715 17 H 2.722561 5.559771 6.388102 5.178230 6.605504 18 O 3.471988 5.836378 6.475382 5.654705 6.858405 19 H 4.645925 6.761855 7.312895 6.596704 7.720043 20 C 6.255673 7.626549 7.835878 7.783863 8.476602 21 C 6.386871 8.630910 9.284543 8.228660 9.517511 22 C 7.544810 8.798197 8.958920 8.946021 9.583335 23 H 5.866010 6.871717 6.886232 7.283051 7.724005 24 C 7.656188 9.704284 10.282511 9.345594 10.539160 25 H 6.135340 8.728072 9.551502 8.115679 9.635086 26 C 8.168735 9.776141 10.131046 9.670100 10.565484 27 H 8.188197 9.066128 9.028371 9.411689 9.794961 28 H 8.371817 10.592895 11.273722 10.083436 11.418243 29 H 9.209365 10.721588 11.036782 10.627589 11.472411 30 N 5.621198 7.562725 8.049782 7.414593 8.468811 16 17 18 19 20 16 O 0.000000 17 H 0.971324 0.000000 18 O 2.577782 1.921165 0.000000 19 H 4.034377 3.334292 1.459209 0.000000 20 C 5.867934 5.308714 3.391615 2.097144 0.000000 21 C 5.939157 5.101725 3.447092 2.121651 2.346813 22 C 7.240200 6.647150 4.730558 3.352473 1.384999 23 H 5.469095 5.071251 3.234442 2.309790 1.085606 24 C 7.298426 6.477370 4.770851 3.368089 2.753560 25 H 5.633551 4.717367 3.366862 2.376024 3.295708 26 C 7.867419 7.148557 5.294185 3.835627 2.391440 27 H 7.933819 7.427584 5.516725 4.230912 2.139582 28 H 8.029009 7.154423 5.578745 4.253272 3.835837 29 H 8.951459 8.230839 6.378500 4.920027 3.378856 30 N 5.138554 4.427578 2.564183 1.105113 1.340467 21 22 23 24 25 21 C 0.000000 22 C 2.750601 0.000000 23 H 3.284890 2.196839 0.000000 24 C 1.383148 2.411054 3.834609 0.000000 25 H 1.082958 3.831240 4.112236 2.174274 0.000000 26 C 2.389658 1.392650 3.410657 1.394438 3.396421 27 H 3.832881 1.082632 2.546845 3.402222 4.912735 28 H 2.139199 3.402064 4.915691 1.082624 2.515771 29 H 3.376223 2.152711 4.327692 2.152643 4.307674 30 N 1.340341 2.362081 2.047957 2.362651 2.064444 26 27 28 29 30 26 C 0.000000 27 H 2.164095 0.000000 28 H 2.165903 4.314501 0.000000 29 H 1.084410 2.502257 2.501767 0.000000 30 N 2.730669 3.337874 3.338752 3.815077 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254796 0.633695 -0.751298 2 8 0 0.032054 -0.425948 -1.325951 3 6 0 -1.680829 1.213923 -0.892860 4 1 0 -1.895879 1.266547 -1.967017 5 6 0 -2.683497 0.278446 -0.238372 6 6 0 -3.319547 -0.715350 -0.984385 7 6 0 -2.956213 0.381838 1.127375 8 6 0 -4.208306 -1.599659 -0.375050 9 1 0 -3.117686 -0.799487 -2.048622 10 6 0 -3.845368 -0.499765 1.738705 11 1 0 -2.475758 1.163988 1.707032 12 6 0 -4.473417 -1.494696 0.989725 13 1 0 -4.698518 -2.365989 -0.967834 14 1 0 -4.049725 -0.407226 2.801166 15 1 0 -5.169001 -2.179541 1.464927 16 8 0 -1.737636 2.513184 -0.345187 17 1 0 -0.872245 2.641628 0.076797 18 8 0 0.531127 1.333218 -0.020597 19 1 0 1.850480 0.716982 0.073485 20 6 0 2.993235 -0.956191 -0.467455 21 6 0 3.838278 0.823730 0.807424 22 6 0 4.211434 -1.612887 -0.413011 23 1 0 2.108320 -1.323375 -0.977986 24 6 0 5.078214 0.217207 0.895663 25 1 0 3.612184 1.780773 1.261018 26 6 0 5.265054 -1.018348 0.276831 27 1 0 4.327290 -2.571176 -0.903267 28 1 0 5.879074 0.704128 1.437518 29 1 0 6.228063 -1.513654 0.333667 30 7 0 2.840513 0.230160 0.137607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0127119 0.1894432 0.1793432 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.0382695395 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.0216607316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -783.453365082 A.U. after 11 cycles Convg = 0.7904D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257841 -0.000201878 -0.000080370 2 8 -0.000078958 0.000142390 0.000069777 3 6 -0.000202989 0.000112568 0.000031171 4 1 0.000012849 -0.000007031 -0.000024711 5 6 0.000042289 0.000059988 -0.000021207 6 6 -0.000004723 -0.000023826 0.000001726 7 6 0.000004810 0.000004691 -0.000006717 8 6 -0.000008986 -0.000012847 -0.000011130 9 1 0.000002728 -0.000011691 -0.000010607 10 6 0.000002457 0.000019843 0.000023076 11 1 0.000003062 0.000014129 0.000008490 12 6 -0.000017570 -0.000021447 0.000017724 13 1 -0.000001980 -0.000015546 0.000002083 14 1 -0.000001664 0.000012214 0.000010921 15 1 -0.000002649 -0.000004929 0.000014311 16 8 0.000044130 -0.000085725 0.000003559 17 1 -0.000041414 -0.000007883 -0.000059693 18 8 0.000045537 -0.000083841 0.000003114 19 1 -0.000125548 0.000101827 -0.000017065 20 6 -0.000048247 0.000064085 0.000007563 21 6 -0.000038419 0.000015986 -0.000011317 22 6 0.000006196 -0.000035894 -0.000014980 23 1 0.000000008 -0.000032406 0.000000883 24 6 0.000036923 0.000013204 0.000015558 25 1 0.000007638 0.000013549 0.000001621 26 6 0.000029368 0.000000140 0.000008441 27 1 0.000000553 -0.000010967 0.000007919 28 1 0.000008296 0.000013775 0.000002437 29 1 0.000008109 -0.000001818 0.000007873 30 7 0.000060355 -0.000030658 0.000019552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257841 RMS 0.000055836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000179254 RMS 0.000029838 Search for a local minimum. Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 11 DE= -3.01D-07 DEPred=-8.45D-07 R= 3.56D-01 Trust test= 3.56D-01 RLast= 7.56D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00234 0.00470 0.00551 0.01392 0.01485 Eigenvalues --- 0.01557 0.02160 0.02180 0.02193 0.02201 Eigenvalues --- 0.02204 0.02205 0.02208 0.02210 0.02214 Eigenvalues --- 0.02234 0.02248 0.02279 0.02301 0.02354 Eigenvalues --- 0.02428 0.02456 0.02562 0.03044 0.03883 Eigenvalues --- 0.05951 0.06233 0.06543 0.07207 0.08152 Eigenvalues --- 0.15779 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16015 Eigenvalues --- 0.16076 0.17518 0.18398 0.20964 0.21576 Eigenvalues --- 0.21987 0.21996 0.22007 0.22020 0.23335 Eigenvalues --- 0.24127 0.24954 0.25313 0.26032 0.28260 Eigenvalues --- 0.31200 0.34244 0.34943 0.35393 0.35443 Eigenvalues --- 0.35459 0.35478 0.35490 0.35563 0.35657 Eigenvalues --- 0.35795 0.35837 0.35938 0.42663 0.42719 Eigenvalues --- 0.44238 0.44533 0.46853 0.47059 0.47115 Eigenvalues --- 0.47490 0.47776 0.48491 0.50499 0.54417 Eigenvalues --- 0.56079 0.57175 0.72655 0.819111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.65212578D-07. DIIS coeffs: 1.33666 -0.21558 -0.04760 -0.06155 -0.01193 Iteration 1 RMS(Cart)= 0.00142713 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34155 -0.00018 -0.00014 -0.00029 -0.00043 2.34111 R2 2.92161 0.00018 0.00003 0.00051 0.00054 2.92215 R3 2.42072 0.00000 -0.00001 0.00006 0.00005 2.42076 R4 2.07253 0.00002 -0.00001 0.00002 0.00000 2.07253 R5 2.87140 -0.00003 0.00004 -0.00005 -0.00001 2.87139 R6 2.66663 -0.00010 0.00000 -0.00016 -0.00016 2.66646 R7 2.63800 0.00004 0.00000 0.00004 0.00004 2.63803 R8 2.63908 0.00003 0.00002 0.00005 0.00007 2.63915 R9 2.63424 0.00003 0.00001 0.00005 0.00006 2.63430 R10 2.05314 0.00001 0.00000 0.00003 0.00003 2.05316 R11 2.63313 0.00002 0.00001 0.00003 0.00004 2.63317 R12 2.05155 0.00002 0.00000 0.00004 0.00004 2.05159 R13 2.63474 0.00003 0.00000 0.00004 0.00004 2.63478 R14 2.05187 0.00001 0.00000 0.00002 0.00002 2.05189 R15 2.63568 0.00004 0.00001 0.00007 0.00008 2.63576 R16 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 R17 2.05161 0.00001 0.00000 0.00002 0.00002 2.05162 R18 1.83554 -0.00006 -0.00007 -0.00016 -0.00023 1.83530 R19 2.75750 -0.00008 -0.00084 -0.00219 -0.00303 2.75447 R20 2.08836 0.00007 0.00035 0.00087 0.00122 2.08958 R21 2.61727 0.00004 0.00001 0.00008 0.00009 2.61736 R22 2.05150 0.00001 -0.00001 0.00001 0.00000 2.05150 R23 2.53312 0.00000 -0.00002 -0.00004 -0.00006 2.53305 R24 2.61377 0.00005 0.00002 0.00010 0.00012 2.61389 R25 2.04649 0.00001 0.00001 0.00003 0.00003 2.04653 R26 2.53288 0.00002 -0.00002 0.00001 -0.00001 2.53287 R27 2.63173 0.00004 0.00001 0.00006 0.00007 2.63179 R28 2.04588 0.00001 0.00000 0.00002 0.00002 2.04590 R29 2.63511 0.00003 0.00000 0.00004 0.00004 2.63515 R30 2.04586 0.00001 0.00000 0.00002 0.00002 2.04588 R31 2.04924 0.00001 0.00000 0.00002 0.00002 2.04926 A1 2.08519 -0.00002 -0.00006 -0.00008 -0.00014 2.08505 A2 2.20124 0.00007 0.00008 0.00023 0.00031 2.20156 A3 1.99675 -0.00005 -0.00002 -0.00015 -0.00017 1.99658 A4 1.86350 -0.00001 0.00004 0.00002 0.00006 1.86357 A5 1.91575 0.00001 -0.00002 -0.00001 -0.00003 1.91572 A6 1.92532 -0.00001 0.00005 0.00001 0.00006 1.92538 A7 1.89865 0.00001 -0.00001 0.00012 0.00011 1.89877 A8 1.90504 0.00000 -0.00004 -0.00009 -0.00012 1.90491 A9 1.95316 -0.00001 -0.00002 -0.00005 -0.00007 1.95309 A10 2.10455 0.00002 -0.00001 0.00004 0.00004 2.10458 A11 2.09962 -0.00001 0.00001 0.00000 0.00001 2.09963 A12 2.07870 -0.00001 -0.00001 -0.00004 -0.00005 2.07866 A13 2.10426 0.00001 0.00001 0.00004 0.00004 2.10430 A14 2.08742 0.00000 -0.00001 -0.00002 -0.00003 2.08739 A15 2.09151 0.00000 0.00000 -0.00001 -0.00001 2.09150 A16 2.10230 0.00001 0.00000 0.00002 0.00002 2.10233 A17 2.08183 0.00000 0.00003 0.00007 0.00010 2.08193 A18 2.09900 -0.00001 -0.00003 -0.00009 -0.00012 2.09888 A19 2.09596 0.00000 0.00000 -0.00001 -0.00001 2.09595 A20 2.09086 0.00000 0.00000 -0.00001 -0.00001 2.09084 A21 2.09635 0.00000 0.00000 0.00002 0.00002 2.09637 A22 2.09795 0.00000 0.00000 0.00001 0.00000 2.09796 A23 2.08914 0.00000 0.00001 0.00000 0.00001 2.08915 A24 2.09609 0.00000 -0.00001 -0.00001 -0.00002 2.09607 A25 2.08717 -0.00001 0.00000 -0.00002 -0.00002 2.08716 A26 2.09762 0.00000 0.00000 0.00001 0.00001 2.09763 A27 2.09837 0.00000 0.00000 0.00001 0.00000 2.09837 A28 1.82813 -0.00002 0.00013 0.00004 0.00017 1.82830 A29 1.94002 0.00010 -0.00007 0.00045 0.00038 1.94040 A30 2.18350 -0.00003 -0.00007 -0.00022 -0.00029 2.18321 A31 2.09682 0.00001 0.00003 0.00007 0.00010 2.09692 A32 2.00286 0.00002 0.00004 0.00015 0.00019 2.00305 A33 2.15072 -0.00001 -0.00005 -0.00014 -0.00019 2.15053 A34 2.10020 0.00001 0.00004 0.00009 0.00013 2.10033 A35 2.03226 0.00001 0.00001 0.00005 0.00006 2.03232 A36 2.07430 0.00000 0.00000 0.00000 0.00000 2.07430 A37 2.08980 0.00000 0.00000 -0.00001 -0.00001 2.08979 A38 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 A39 2.07185 -0.00001 -0.00001 -0.00003 -0.00005 2.07180 A40 2.09192 0.00000 0.00001 0.00002 0.00003 2.09195 A41 2.11942 0.00000 0.00000 0.00001 0.00001 2.11943 A42 2.09062 -0.00001 -0.00001 -0.00004 -0.00005 2.09057 A43 2.09766 0.00000 0.00000 0.00000 0.00000 2.09767 A44 2.09490 0.00001 0.00001 0.00003 0.00005 2.09495 A45 2.05528 -0.00003 0.00014 0.00007 0.00021 2.05549 A46 2.09533 0.00003 -0.00010 0.00002 -0.00008 2.09525 A47 2.13258 0.00000 -0.00004 -0.00010 -0.00013 2.13244 A48 3.12125 -0.00002 0.00009 -0.00025 -0.00016 3.12109 A49 3.15084 0.00001 -0.00061 -0.00030 -0.00091 3.14993 D1 -0.91278 -0.00001 -0.00069 0.00359 0.00291 -0.90987 D2 1.14240 0.00001 -0.00068 0.00374 0.00306 1.14546 D3 -2.98070 0.00000 -0.00069 0.00367 0.00298 -2.97771 D4 2.22930 0.00001 -0.00028 0.00333 0.00305 2.23234 D5 -1.99871 0.00003 -0.00028 0.00348 0.00320 -1.99551 D6 0.16138 0.00001 -0.00028 0.00341 0.00313 0.16451 D7 -0.00774 0.00001 0.00024 -0.00008 0.00017 -0.00758 D8 3.13332 0.00000 -0.00019 0.00021 0.00001 3.13334 D9 -1.60780 -0.00001 -0.00036 -0.00043 -0.00079 -1.60859 D10 1.50645 -0.00001 -0.00033 -0.00045 -0.00078 1.50567 D11 0.42537 0.00000 -0.00033 -0.00034 -0.00067 0.42470 D12 -2.74356 0.00000 -0.00030 -0.00036 -0.00066 -2.74422 D13 2.53166 0.00001 -0.00039 -0.00040 -0.00079 2.53087 D14 -0.63727 0.00001 -0.00037 -0.00042 -0.00078 -0.63805 D15 -0.12123 0.00001 -0.00027 0.00037 0.00010 -0.12113 D16 -2.16356 0.00002 -0.00032 0.00038 0.00006 -2.16349 D17 2.01705 0.00001 -0.00027 0.00032 0.00005 2.01710 D18 3.10697 0.00000 -0.00001 0.00001 0.00000 3.10697 D19 -0.03310 0.00000 0.00002 0.00000 0.00001 -0.03309 D20 -0.00762 0.00000 -0.00004 0.00004 0.00000 -0.00762 D21 3.13550 0.00000 -0.00001 0.00002 0.00001 3.13551 D22 -3.10839 0.00000 0.00000 -0.00001 -0.00001 -3.10840 D23 0.04448 0.00000 -0.00003 -0.00003 -0.00006 0.04442 D24 0.00627 0.00000 0.00003 -0.00004 -0.00001 0.00627 D25 -3.12405 0.00000 0.00000 -0.00005 -0.00005 -3.12410 D26 0.00391 0.00000 0.00004 -0.00005 -0.00001 0.00390 D27 3.13824 0.00000 0.00000 -0.00001 -0.00001 3.13823 D28 -3.13921 0.00000 0.00001 -0.00003 -0.00002 -3.13923 D29 -0.00488 0.00000 -0.00003 0.00001 -0.00002 -0.00490 D30 -0.00123 0.00000 -0.00001 0.00005 0.00004 -0.00120 D31 -3.13982 0.00000 0.00001 0.00003 0.00004 -3.13978 D32 3.12898 0.00000 0.00002 0.00006 0.00008 3.12906 D33 -0.00961 0.00000 0.00004 0.00005 0.00009 -0.00953 D34 0.00121 0.00000 -0.00002 0.00006 0.00004 0.00125 D35 3.13641 0.00000 -0.00003 0.00006 0.00003 3.13644 D36 -3.13309 0.00000 0.00002 0.00002 0.00004 -3.13305 D37 0.00211 0.00000 0.00001 0.00002 0.00003 0.00214 D38 -0.00254 0.00000 0.00001 -0.00006 -0.00005 -0.00260 D39 -3.13774 0.00000 0.00002 -0.00006 -0.00005 -3.13778 D40 3.13603 0.00000 -0.00001 -0.00005 -0.00006 3.13598 D41 0.00084 0.00000 0.00000 -0.00005 -0.00005 0.00079 D42 -0.05795 0.00000 -0.00080 -0.00273 -0.00353 -0.06148 D43 3.09083 0.00000 -0.00099 -0.00273 -0.00372 3.08711 D44 3.13761 0.00000 -0.00005 0.00026 0.00021 3.13782 D45 -0.00387 0.00000 -0.00003 0.00011 0.00008 -0.00378 D46 -0.00107 0.00000 -0.00002 -0.00003 -0.00005 -0.00112 D47 3.14064 0.00000 -0.00001 -0.00017 -0.00018 3.14046 D48 -3.13636 0.00000 0.00006 0.00010 0.00015 -3.13621 D49 0.00137 0.00000 0.00002 -0.00001 0.00001 0.00138 D50 0.00785 -0.00001 0.00008 -0.00016 -0.00009 0.00777 D51 -3.13760 0.00000 0.00004 -0.00027 -0.00023 -3.13783 D52 3.13971 0.00000 0.00000 -0.00005 -0.00005 3.13966 D53 -0.00241 0.00000 0.00000 -0.00001 0.00000 -0.00241 D54 -0.00089 0.00000 -0.00002 -0.00003 -0.00005 -0.00094 D55 3.14018 0.00000 -0.00002 0.00002 0.00000 3.14018 D56 3.13728 0.00000 -0.00003 -0.00007 -0.00010 3.13718 D57 -0.00037 0.00000 0.00000 0.00004 0.00005 -0.00032 D58 -0.00339 0.00000 -0.00005 -0.00005 -0.00010 -0.00349 D59 -3.14104 0.00000 -0.00002 0.00006 0.00005 -3.14099 D60 -0.00019 0.00000 0.00001 0.00004 0.00005 -0.00014 D61 3.14103 0.00000 0.00001 -0.00008 -0.00006 3.14097 D62 3.14129 0.00000 -0.00001 0.00019 0.00018 3.14147 D63 -0.00067 0.00000 0.00000 0.00007 0.00006 -0.00061 D64 0.00115 0.00000 0.00001 -0.00001 0.00000 0.00115 D65 -3.14008 0.00000 0.00001 0.00011 0.00011 -3.13996 D66 -3.13992 0.00000 0.00001 -0.00006 -0.00005 -3.13996 D67 0.00205 0.00000 0.00001 0.00006 0.00007 0.00211 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006951 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-4.167681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253912 0.633067 -0.752708 2 8 0 0.033623 -0.424794 -1.329800 3 6 0 -1.680276 1.213279 -0.894118 4 1 0 -1.895561 1.265823 -1.968232 5 6 0 -2.682703 0.277860 -0.239191 6 6 0 -3.319569 -0.715586 -0.985012 7 6 0 -2.954437 0.380909 1.126816 8 6 0 -4.208135 -1.599878 -0.375298 9 1 0 -3.118484 -0.799470 -2.049430 10 6 0 -3.843394 -0.500648 1.738543 11 1 0 -2.473381 1.162716 1.706479 12 6 0 -4.472234 -1.495259 0.989722 13 1 0 -4.698964 -2.365904 -0.967984 14 1 0 -4.046999 -0.408343 2.801180 15 1 0 -5.167628 -2.180090 1.465242 16 8 0 -1.737149 2.512547 -0.346690 17 1 0 -0.871825 2.641342 0.075043 18 8 0 0.530893 1.331035 -0.019279 19 1 0 1.849174 0.716304 0.074779 20 6 0 2.993583 -0.956557 -0.466098 21 6 0 3.837912 0.824556 0.807369 22 6 0 4.212349 -1.612333 -0.412025 23 1 0 2.108748 -1.325022 -0.975845 24 6 0 5.078474 0.219110 0.895220 25 1 0 3.611432 1.781648 1.260712 26 6 0 5.265958 -1.016625 0.276894 27 1 0 4.328594 -2.570858 -0.901747 28 1 0 5.879242 0.706953 1.436399 29 1 0 6.229365 -1.511210 0.333474 30 7 0 2.840188 0.229945 0.138421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238863 0.000000 3 C 1.546337 2.410509 0.000000 4 H 2.138432 2.643394 1.096737 0.000000 5 C 2.507767 3.010245 1.519473 2.141319 0.000000 6 C 3.357243 3.383391 2.532995 2.630684 1.395988 7 C 3.299853 3.951281 2.529921 3.388748 1.396579 8 C 4.556793 4.503822 3.817473 4.012191 2.423091 9 H 3.455347 3.254847 2.730265 2.401576 2.151165 10 C 4.513980 4.944870 3.814122 4.544739 2.421716 11 H 3.354724 4.245498 2.719315 3.721292 2.147654 12 C 5.035878 5.179655 4.322043 4.797114 2.802962 13 H 5.366438 5.127982 4.682786 4.695637 3.403812 14 H 5.301147 5.806612 4.678276 5.493525 3.402357 15 H 6.080934 6.160060 5.407694 5.862549 3.888632 16 O 2.428433 3.567928 1.411031 2.051540 2.428880 17 H 2.258352 3.492078 1.905841 2.667408 2.994006 18 O 1.281013 2.246704 2.380856 3.112933 3.388914 19 H 2.261556 2.563430 3.693611 4.301036 4.563849 20 C 3.627020 3.128916 5.170720 5.576658 5.813389 21 C 4.383324 4.538830 5.787621 6.385248 6.626657 22 C 5.010526 4.440080 6.552826 6.929078 7.151534 23 H 3.076697 2.289506 4.561398 4.871529 5.105868 24 C 5.596549 5.551202 7.061926 7.611316 7.843864 25 H 4.507103 4.937595 5.741820 6.404618 6.642832 26 C 5.852395 5.505366 7.388769 7.844585 8.069897 27 H 5.593452 4.820331 7.101146 7.389020 7.596872 28 H 6.512543 6.565361 7.926789 8.505963 8.734908 29 H 6.914520 6.506458 8.455308 8.889555 9.107890 30 N 3.245007 3.234372 4.740008 5.285674 5.535992 6 7 8 9 10 6 C 0.000000 7 C 2.407372 0.000000 8 C 1.394014 2.784173 0.000000 9 H 1.086488 3.392454 2.151908 0.000000 10 C 2.781788 1.393412 2.410325 3.868271 0.000000 11 H 3.389422 1.085655 3.869767 4.286395 2.155167 12 C 2.415802 2.417128 1.394264 3.399000 1.394785 13 H 2.150947 3.869954 1.085811 2.474097 3.396537 14 H 3.867662 2.149443 3.396429 4.954143 1.085898 15 H 3.400565 3.401685 2.155193 4.296279 2.156111 16 O 3.651349 2.863022 4.797774 3.972011 4.226560 17 H 4.287672 3.248547 5.414953 4.626019 4.633525 18 O 4.466246 3.789960 5.583492 4.688125 5.057606 19 H 5.467117 4.928889 6.500636 5.611369 6.054289 20 C 6.339024 6.301201 7.230965 6.315772 7.198093 21 C 7.537519 6.814314 8.486192 7.693517 7.850204 22 C 7.606724 7.596306 8.420573 7.555326 8.411645 23 H 5.462428 5.741709 6.351316 5.362158 6.593594 24 C 8.656561 8.037877 9.547986 8.769184 8.990493 25 H 7.701832 6.714955 8.675072 7.931644 7.810993 26 C 8.682989 8.381548 9.514409 8.703896 9.240289 27 H 7.870410 8.116066 8.607886 7.740411 8.833928 28 H 9.617950 8.845113 10.505184 9.766237 9.802002 29 H 9.672309 9.410192 10.461913 9.673008 10.220368 30 N 6.332356 5.880254 7.300070 6.430564 6.911181 11 12 13 14 15 11 H 0.000000 12 C 3.402056 0.000000 13 H 4.955515 2.154539 0.000000 14 H 2.478482 2.154900 4.296940 0.000000 15 H 4.300176 1.085673 2.484906 2.485886 0.000000 16 O 2.565071 5.032812 5.740875 4.876074 6.088689 17 H 2.722664 5.559770 6.388068 5.178236 6.605511 18 O 3.468751 5.834149 6.474473 5.651329 6.856015 19 H 4.641790 6.759314 7.312009 6.592644 7.717383 20 C 6.252928 7.625486 7.836672 7.781095 8.475404 21 C 6.383978 8.629792 9.284889 8.226004 9.516325 22 C 7.542410 8.797760 8.960383 8.943775 9.582820 23 H 5.863413 6.870353 6.886831 7.280072 7.722415 24 C 7.653695 9.703814 10.283585 9.343481 10.538676 25 H 6.132433 8.726809 9.551541 8.112994 9.633747 26 C 8.166432 9.775970 10.132618 9.668153 10.565299 27 H 8.185920 9.065822 9.030127 9.409500 9.794568 28 H 8.369407 10.592559 11.274837 10.081507 11.417933 29 H 9.207215 10.721713 11.038690 10.625890 11.472565 30 N 5.618085 7.561253 8.049930 7.411548 8.467221 16 17 18 19 20 16 O 0.000000 17 H 0.971201 0.000000 18 O 2.578213 1.921827 0.000000 19 H 4.033093 3.333108 1.457603 0.000000 20 C 5.867603 5.308398 3.390806 2.097780 0.000000 21 C 5.938221 5.100846 3.446192 2.122141 2.346694 22 C 7.239850 6.646789 4.729776 3.353225 1.385047 23 H 5.469341 5.071511 3.234081 2.310454 1.085607 24 C 7.297595 6.476569 4.770029 3.368783 2.753570 25 H 5.632519 4.716405 3.366177 2.376330 3.295660 26 C 7.866855 7.147995 5.293398 3.836444 2.391513 27 H 7.933620 7.427348 5.515982 4.231614 2.139629 28 H 8.028012 7.153464 5.577931 4.253885 3.835856 29 H 8.950898 8.230271 6.377725 4.920854 3.378941 30 N 5.137861 4.426950 2.563223 1.105759 1.340433 21 22 23 24 25 21 C 0.000000 22 C 2.750555 0.000000 23 H 3.284896 2.196720 0.000000 24 C 1.383212 2.411067 3.834645 0.000000 25 H 1.082976 3.831221 4.112377 2.174240 0.000000 26 C 2.389699 1.392684 3.410636 1.394459 3.396422 27 H 3.832843 1.082641 2.546628 3.402254 4.912724 28 H 2.139284 3.402101 4.915737 1.082634 2.515710 29 H 3.376303 2.152754 4.327640 2.152700 4.307697 30 N 1.340338 2.362161 2.048052 2.362792 2.064493 26 27 28 29 30 26 C 0.000000 27 H 2.164137 0.000000 28 H 2.165938 4.314567 0.000000 29 H 1.084421 2.502310 2.501855 0.000000 30 N 2.730837 3.337934 3.338882 3.815257 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254513 0.633680 -0.751920 2 8 0 0.032733 -0.423899 -1.329673 3 6 0 -1.680783 1.214255 -0.892789 4 1 0 -1.896208 1.267471 -1.966843 5 6 0 -2.683302 0.278649 -0.238271 6 6 0 -3.320467 -0.714235 -0.984586 7 6 0 -2.954824 0.380950 1.127834 8 6 0 -4.209122 -1.598709 -0.375266 9 1 0 -3.119548 -0.797534 -2.049080 10 6 0 -3.843869 -0.500791 1.739168 11 1 0 -2.473534 1.162322 1.707888 12 6 0 -4.473009 -1.494839 0.989852 13 1 0 -4.700184 -2.364291 -0.968332 14 1 0 -4.047307 -0.409070 2.801888 15 1 0 -5.168472 -2.179812 1.465068 16 8 0 -1.737323 2.513213 -0.344592 17 1 0 -0.871915 2.641590 0.077095 18 8 0 0.530532 1.331063 -0.018191 19 1 0 1.848705 0.716018 0.075321 20 6 0 2.992710 -0.956750 -0.466698 21 6 0 3.837567 0.823449 0.807696 22 6 0 4.211354 -1.612797 -0.413180 23 1 0 2.107731 -1.324742 -0.976537 24 6 0 5.078022 0.217709 0.895017 25 1 0 3.611338 1.780320 1.261631 26 6 0 5.265176 -1.017700 0.275941 27 1 0 4.327342 -2.571058 -0.903480 28 1 0 5.878962 0.705077 1.436371 29 1 0 6.228494 -1.512508 0.332096 30 7 0 2.839632 0.229427 0.138539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0126954 0.1894566 0.1793786 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.0541163420 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.0375061884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01376 SCF Done: E(RwB97XD) = -783.453365105 A.U. after 11 cycles Convg = 0.7101D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028502 0.000006412 -0.000028951 2 8 0.000010302 -0.000068804 0.000008084 3 6 -0.000107790 0.000060269 -0.000014399 4 1 0.000017809 -0.000031609 -0.000015923 5 6 0.000039335 0.000027753 -0.000004126 6 6 -0.000001690 -0.000023780 0.000005037 7 6 -0.000002268 0.000000070 0.000001062 8 6 0.000002366 -0.000001565 0.000002710 9 1 0.000001067 -0.000011016 -0.000004637 10 6 0.000000729 0.000007757 -0.000002528 11 1 0.000001166 0.000008098 -0.000008070 12 6 -0.000002883 -0.000000276 0.000008554 13 1 0.000001182 -0.000010026 0.000007123 14 1 0.000001387 0.000011575 0.000002908 15 1 0.000000626 0.000000523 0.000010848 16 8 -0.000009821 -0.000029895 -0.000006971 17 1 0.000027348 -0.000002581 0.000017425 18 8 0.000066852 -0.000043109 0.000008683 19 1 -0.000045785 0.000052606 -0.000054757 20 6 -0.000025608 0.000005472 0.000021818 21 6 0.000014640 0.000009020 -0.000004395 22 6 0.000003269 -0.000008774 0.000000737 23 1 0.000003730 -0.000004988 -0.000016877 24 6 -0.000000986 0.000003635 -0.000005576 25 1 -0.000000365 0.000005306 -0.000006595 26 6 0.000005040 0.000003102 0.000006282 27 1 0.000002021 -0.000003707 0.000006779 28 1 0.000003363 0.000011786 -0.000000077 29 1 0.000001816 0.000003009 0.000005662 30 7 0.000021647 0.000023735 0.000060170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107790 RMS 0.000023751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095346 RMS 0.000016291 Search for a local minimum. Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 11 12 DE= -2.22D-08 DEPred=-4.17D-07 R= 5.33D-02 Trust test= 5.33D-02 RLast= 9.94D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00420 0.00450 0.00552 0.01154 0.01408 Eigenvalues --- 0.01559 0.02164 0.02183 0.02193 0.02202 Eigenvalues --- 0.02204 0.02205 0.02208 0.02210 0.02216 Eigenvalues --- 0.02237 0.02248 0.02274 0.02300 0.02353 Eigenvalues --- 0.02428 0.02436 0.02602 0.02751 0.04029 Eigenvalues --- 0.05305 0.05915 0.06714 0.06968 0.08054 Eigenvalues --- 0.15423 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16013 Eigenvalues --- 0.16414 0.17722 0.18541 0.21127 0.21631 Eigenvalues --- 0.21982 0.21996 0.22011 0.22031 0.23365 Eigenvalues --- 0.24062 0.25013 0.25372 0.25926 0.27721 Eigenvalues --- 0.31542 0.34234 0.34602 0.35392 0.35443 Eigenvalues --- 0.35459 0.35475 0.35491 0.35548 0.35625 Eigenvalues --- 0.35803 0.35837 0.35895 0.42662 0.42725 Eigenvalues --- 0.44240 0.44551 0.46783 0.47055 0.47100 Eigenvalues --- 0.47228 0.47765 0.48674 0.50609 0.55371 Eigenvalues --- 0.55821 0.57133 0.73802 0.856281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.08425280D-07. DIIS coeffs: 0.72273 0.64526 -0.16489 -0.14238 -0.06072 Iteration 1 RMS(Cart)= 0.00069616 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34111 0.00005 -0.00002 -0.00008 -0.00010 2.34101 R2 2.92215 0.00004 -0.00019 0.00043 0.00024 2.92239 R3 2.42076 0.00005 0.00000 0.00005 0.00006 2.42082 R4 2.07253 0.00000 -0.00002 0.00002 0.00000 2.07254 R5 2.87139 -0.00004 0.00005 -0.00009 -0.00004 2.87135 R6 2.66646 -0.00001 0.00006 -0.00007 -0.00001 2.66645 R7 2.63803 0.00001 -0.00002 0.00005 0.00003 2.63806 R8 2.63915 0.00000 0.00000 0.00002 0.00002 2.63918 R9 2.63430 0.00000 0.00000 0.00002 0.00002 2.63433 R10 2.05316 0.00001 -0.00001 0.00003 0.00002 2.05318 R11 2.63317 0.00000 -0.00001 0.00002 0.00001 2.63318 R12 2.05159 0.00000 -0.00001 0.00002 0.00001 2.05160 R13 2.63478 0.00001 -0.00001 0.00003 0.00002 2.63479 R14 2.05189 0.00000 -0.00001 0.00002 0.00001 2.05190 R15 2.63576 0.00001 -0.00001 0.00004 0.00003 2.63579 R16 2.05205 0.00000 -0.00001 0.00001 0.00001 2.05206 R17 2.05162 0.00000 -0.00001 0.00002 0.00001 2.05163 R18 1.83530 0.00004 -0.00001 0.00001 -0.00001 1.83530 R19 2.75447 -0.00004 -0.00037 -0.00082 -0.00119 2.75328 R20 2.08958 0.00002 0.00017 0.00028 0.00044 2.09002 R21 2.61736 0.00001 -0.00002 0.00005 0.00004 2.61740 R22 2.05150 0.00001 -0.00002 0.00003 0.00001 2.05151 R23 2.53305 0.00001 -0.00001 0.00000 -0.00001 2.53304 R24 2.61389 0.00001 -0.00001 0.00006 0.00004 2.61393 R25 2.04653 0.00000 0.00000 0.00001 0.00001 2.04654 R26 2.53287 0.00001 -0.00002 0.00003 0.00001 2.53288 R27 2.63179 0.00000 -0.00002 0.00004 0.00002 2.63182 R28 2.04590 0.00000 -0.00001 0.00002 0.00001 2.04591 R29 2.63515 0.00001 -0.00001 0.00003 0.00002 2.63517 R30 2.04588 0.00001 -0.00001 0.00002 0.00001 2.04589 R31 2.04926 0.00000 -0.00001 0.00001 0.00001 2.04927 A1 2.08505 0.00003 -0.00001 0.00004 0.00004 2.08509 A2 2.20156 0.00001 -0.00003 0.00010 0.00007 2.20162 A3 1.99658 -0.00004 0.00004 -0.00014 -0.00010 1.99647 A4 1.86357 -0.00001 0.00004 -0.00015 -0.00010 1.86346 A5 1.91572 0.00000 -0.00001 -0.00008 -0.00010 1.91563 A6 1.92538 -0.00002 0.00004 -0.00002 0.00002 1.92540 A7 1.89877 0.00001 -0.00005 0.00006 0.00001 1.89878 A8 1.90491 0.00003 -0.00002 0.00017 0.00015 1.90506 A9 1.95309 0.00000 -0.00001 0.00002 0.00001 1.95310 A10 2.10458 0.00000 -0.00002 0.00002 0.00001 2.10459 A11 2.09963 0.00000 0.00001 0.00001 0.00001 2.09964 A12 2.07866 0.00000 0.00001 -0.00003 -0.00002 2.07864 A13 2.10430 0.00000 -0.00001 0.00003 0.00002 2.10432 A14 2.08739 0.00000 0.00001 -0.00002 -0.00002 2.08737 A15 2.09150 0.00000 0.00000 -0.00001 0.00000 2.09150 A16 2.10233 0.00000 -0.00001 0.00001 0.00001 2.10233 A17 2.08193 0.00000 0.00001 0.00001 0.00002 2.08195 A18 2.09888 0.00000 0.00000 -0.00002 -0.00003 2.09885 A19 2.09595 0.00000 0.00000 -0.00001 -0.00001 2.09594 A20 2.09084 0.00000 0.00000 -0.00001 0.00000 2.09084 A21 2.09637 0.00000 0.00000 0.00001 0.00001 2.09638 A22 2.09796 0.00000 -0.00001 0.00002 0.00001 2.09797 A23 2.08915 0.00000 0.00001 -0.00002 -0.00001 2.08914 A24 2.09607 0.00000 -0.00001 0.00000 0.00000 2.09607 A25 2.08716 0.00000 0.00001 -0.00002 -0.00001 2.08715 A26 2.09763 0.00000 0.00000 0.00001 0.00001 2.09764 A27 2.09837 0.00000 -0.00001 0.00001 0.00000 2.09838 A28 1.82830 0.00000 0.00010 0.00005 0.00015 1.82844 A29 1.94040 0.00010 -0.00028 0.00071 0.00043 1.94082 A30 2.18321 -0.00001 0.00000 -0.00012 -0.00012 2.18309 A31 2.09692 0.00001 0.00001 0.00003 0.00004 2.09697 A32 2.00305 0.00001 -0.00001 0.00009 0.00007 2.00313 A33 2.15053 0.00000 0.00000 -0.00005 -0.00005 2.15048 A34 2.10033 -0.00001 0.00002 0.00001 0.00003 2.10036 A35 2.03232 0.00000 -0.00001 0.00004 0.00002 2.03234 A36 2.07430 0.00000 0.00000 -0.00001 -0.00001 2.07429 A37 2.08979 0.00000 0.00000 0.00000 0.00000 2.08980 A38 2.11909 0.00000 0.00000 0.00001 0.00001 2.11910 A39 2.07180 0.00000 -0.00001 0.00000 0.00000 2.07180 A40 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A41 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A42 2.09057 0.00000 0.00000 -0.00002 -0.00002 2.09055 A43 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A44 2.09495 0.00000 0.00000 0.00002 0.00002 2.09497 A45 2.05549 -0.00006 0.00014 -0.00023 -0.00009 2.05540 A46 2.09525 0.00006 -0.00012 0.00026 0.00013 2.09538 A47 2.13244 0.00000 -0.00002 -0.00003 -0.00005 2.13239 A48 3.12109 -0.00002 0.00030 -0.00052 -0.00023 3.12086 A49 3.14993 0.00003 0.00065 0.00006 0.00072 3.15065 D1 -0.90987 -0.00001 -0.00143 -0.00041 -0.00185 -0.91172 D2 1.14546 -0.00001 -0.00147 -0.00047 -0.00194 1.14352 D3 -2.97771 -0.00003 -0.00146 -0.00052 -0.00198 -2.97969 D4 2.23234 0.00000 -0.00108 -0.00053 -0.00161 2.23074 D5 -1.99551 0.00000 -0.00112 -0.00058 -0.00170 -1.99721 D6 0.16451 -0.00002 -0.00111 -0.00063 -0.00174 0.16277 D7 -0.00758 0.00002 0.00021 0.00025 0.00046 -0.00712 D8 3.13334 0.00002 -0.00017 0.00037 0.00020 3.13354 D9 -1.60859 0.00000 -0.00032 0.00042 0.00010 -1.60849 D10 1.50567 0.00000 -0.00028 0.00032 0.00004 1.50571 D11 0.42470 -0.00001 -0.00030 0.00023 -0.00007 0.42463 D12 -2.74422 -0.00002 -0.00026 0.00013 -0.00013 -2.74435 D13 2.53087 0.00003 -0.00037 0.00050 0.00013 2.53100 D14 -0.63805 0.00002 -0.00032 0.00040 0.00007 -0.63798 D15 -0.12113 -0.00001 -0.00044 0.00018 -0.00027 -0.12140 D16 -2.16349 0.00000 -0.00051 0.00027 -0.00024 -2.16374 D17 2.01710 -0.00002 -0.00043 0.00007 -0.00037 2.01673 D18 3.10697 0.00000 0.00000 -0.00003 -0.00002 3.10694 D19 -0.03309 0.00000 0.00003 -0.00007 -0.00004 -0.03313 D20 -0.00762 0.00000 -0.00004 0.00007 0.00003 -0.00759 D21 3.13551 0.00000 -0.00001 0.00003 0.00002 3.13553 D22 -3.10840 0.00000 -0.00001 0.00004 0.00003 -3.10837 D23 0.04442 0.00000 -0.00003 0.00005 0.00002 0.04443 D24 0.00627 0.00000 0.00003 -0.00006 -0.00003 0.00624 D25 -3.12410 0.00000 0.00001 -0.00005 -0.00004 -3.12414 D26 0.00390 0.00000 0.00004 -0.00006 -0.00001 0.00389 D27 3.13823 0.00000 0.00000 -0.00001 -0.00001 3.13822 D28 -3.13923 0.00000 0.00002 -0.00002 0.00000 -3.13923 D29 -0.00490 0.00000 -0.00003 0.00003 0.00000 -0.00490 D30 -0.00120 0.00000 -0.00002 0.00003 0.00001 -0.00119 D31 -3.13978 0.00000 0.00000 0.00002 0.00002 -3.13976 D32 3.12906 0.00000 0.00000 0.00002 0.00002 3.12908 D33 -0.00953 0.00000 0.00002 0.00001 0.00003 -0.00950 D34 0.00125 0.00000 -0.00004 0.00003 -0.00001 0.00124 D35 3.13644 0.00000 -0.00004 0.00006 0.00002 3.13646 D36 -3.13305 0.00000 0.00001 -0.00002 -0.00001 -3.13306 D37 0.00214 0.00000 0.00001 0.00001 0.00002 0.00216 D38 -0.00260 0.00000 0.00002 -0.00001 0.00001 -0.00258 D39 -3.13778 0.00000 0.00003 -0.00005 -0.00002 -3.13780 D40 3.13598 0.00000 0.00001 0.00000 0.00000 3.13598 D41 0.00079 0.00000 0.00001 -0.00004 -0.00003 0.00076 D42 -0.06148 0.00002 0.00014 0.00166 0.00180 -0.05968 D43 3.08711 0.00002 0.00037 0.00166 0.00203 3.08914 D44 3.13782 -0.00001 -0.00013 0.00003 -0.00009 3.13773 D45 -0.00378 -0.00001 -0.00007 -0.00003 -0.00009 -0.00388 D46 -0.00112 0.00000 -0.00001 0.00003 0.00002 -0.00110 D47 3.14046 0.00000 0.00005 -0.00003 0.00002 3.14048 D48 -3.13621 0.00000 0.00002 -0.00004 -0.00001 -3.13623 D49 0.00138 0.00000 0.00002 -0.00001 0.00002 0.00139 D50 0.00777 0.00001 0.00013 -0.00004 0.00009 0.00785 D51 -3.13783 0.00001 0.00013 -0.00001 0.00012 -3.13771 D52 3.13966 0.00000 0.00002 -0.00003 -0.00001 3.13964 D53 -0.00241 0.00000 0.00000 -0.00001 -0.00001 -0.00242 D54 -0.00094 0.00000 0.00000 0.00002 0.00002 -0.00092 D55 3.14018 0.00000 -0.00002 0.00004 0.00002 3.14020 D56 3.13718 0.00000 -0.00002 0.00001 0.00000 3.13717 D57 -0.00032 0.00000 -0.00002 -0.00002 -0.00003 -0.00036 D58 -0.00349 0.00000 -0.00003 0.00006 0.00003 -0.00346 D59 -3.14099 0.00000 -0.00004 0.00003 -0.00001 -3.14099 D60 -0.00014 0.00000 -0.00001 -0.00002 -0.00003 -0.00017 D61 3.14097 0.00000 0.00003 -0.00004 -0.00001 3.14096 D62 3.14147 -0.00001 -0.00007 0.00004 -0.00003 3.14144 D63 -0.00061 0.00000 -0.00003 0.00002 -0.00001 -0.00062 D64 0.00115 0.00000 0.00002 0.00000 0.00001 0.00116 D65 -3.13996 0.00000 -0.00002 0.00002 0.00000 -3.13997 D66 -3.13996 0.00000 0.00003 -0.00002 0.00001 -3.13996 D67 0.00211 0.00000 -0.00001 0.00000 -0.00001 0.00210 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003288 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-2.399117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253914 0.632461 -0.752615 2 8 0 0.032774 -0.426466 -1.328060 3 6 0 -1.680244 1.213096 -0.894000 4 1 0 -1.895445 1.265642 -1.968133 5 6 0 -2.682792 0.277808 -0.239121 6 6 0 -3.319784 -0.715552 -0.984976 7 6 0 -2.954502 0.380806 1.126907 8 6 0 -4.208467 -1.599774 -0.375304 9 1 0 -3.118707 -0.799412 -2.049406 10 6 0 -3.843570 -0.500676 1.738596 11 1 0 -2.473340 1.162505 1.706639 12 6 0 -4.472555 -1.495184 0.989729 13 1 0 -4.699386 -2.365714 -0.968037 14 1 0 -4.047159 -0.408392 2.801242 15 1 0 -5.168021 -2.179962 1.465229 16 8 0 -1.736826 2.512314 -0.346443 17 1 0 -0.871617 2.640897 0.075580 18 8 0 0.531565 1.331302 -0.020690 19 1 0 1.849400 0.717146 0.073645 20 6 0 2.993913 -0.955965 -0.466760 21 6 0 3.838100 0.824792 0.807241 22 6 0 4.212494 -1.612085 -0.412198 23 1 0 2.109298 -1.324198 -0.977069 24 6 0 5.078485 0.219011 0.895635 25 1 0 3.611699 1.781906 1.260589 26 6 0 5.265946 -1.016729 0.277289 27 1 0 4.328708 -2.570590 -0.901981 28 1 0 5.879123 0.706603 1.437245 29 1 0 6.229197 -1.511582 0.334271 30 7 0 2.840507 0.230513 0.137792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238812 0.000000 3 C 1.546461 2.410602 0.000000 4 H 2.138464 2.644041 1.096738 0.000000 5 C 2.507768 3.009334 1.519451 2.141311 0.000000 6 C 3.357185 3.382444 2.532993 2.630679 1.396003 7 C 3.299865 3.949984 2.529922 3.388777 1.396592 8 C 4.556723 4.502502 3.817485 4.012205 2.423127 9 H 3.455280 3.254422 2.730261 2.401546 2.151175 10 C 4.513951 4.943271 3.814125 4.544767 2.421736 11 H 3.354807 4.244389 2.719354 3.721364 2.147683 12 C 5.035828 5.178059 4.322061 4.797145 2.803002 13 H 5.366347 5.126757 4.682796 4.695638 3.403848 14 H 5.301131 5.804939 4.678283 5.493561 3.402378 15 H 6.080872 6.158368 5.407716 5.862587 3.888677 16 O 2.428549 3.568121 1.411024 2.051641 2.428865 17 H 2.258601 3.492398 1.905933 2.667642 2.993924 18 O 1.281043 2.246722 2.380912 3.112431 3.389639 19 H 2.261373 2.563738 3.693330 4.300415 4.564165 20 C 3.626733 3.128986 5.170600 5.576333 5.813691 21 C 4.383460 4.539346 5.787670 6.385186 6.626922 22 C 5.010257 4.440107 6.552720 6.928865 7.151686 23 H 3.076307 2.289337 4.561292 4.871082 5.106380 24 C 5.596619 5.551635 7.061969 7.611327 7.844013 25 H 4.507458 4.938290 5.741991 6.404671 6.643196 26 C 5.852298 5.505601 7.388748 7.844531 8.070003 27 H 5.593056 4.820151 7.100975 7.388737 7.596966 28 H 6.512690 6.565863 7.926870 8.506059 8.735013 29 H 6.914403 6.506649 8.455281 8.889536 9.107922 30 N 3.244970 3.234766 4.739964 5.285419 5.536347 6 7 8 9 10 6 C 0.000000 7 C 2.407381 0.000000 8 C 1.394025 2.784199 0.000000 9 H 1.086497 3.392469 2.151924 0.000000 10 C 2.781792 1.393418 2.410340 3.868285 0.000000 11 H 3.389448 1.085661 3.869798 4.286431 2.155162 12 C 2.415816 2.417155 1.394272 3.399021 1.394801 13 H 2.150958 3.869985 1.085816 2.474107 3.396564 14 H 3.867670 2.149449 3.396448 4.954161 1.085902 15 H 3.400586 3.401715 2.155209 4.296309 2.156132 16 O 3.651383 2.863009 4.797823 3.972053 4.226566 17 H 4.287663 3.248339 5.414901 4.626089 4.633315 18 O 4.466805 3.791185 5.584341 4.688296 5.058956 19 H 5.467519 4.929498 6.501340 5.611539 6.055167 20 C 6.339489 6.301617 7.231677 6.316123 7.198754 21 C 7.537905 6.814598 8.486706 7.693870 7.850627 22 C 7.607040 7.596465 8.421051 7.555620 8.411974 23 H 5.463098 5.742458 6.352340 5.362587 6.594669 24 C 8.656848 8.037944 9.548337 8.769515 8.990639 25 H 7.702293 6.715351 8.675650 7.932063 7.811511 26 C 8.683247 8.381570 9.514743 8.704203 9.240401 27 H 7.870672 8.116174 8.608324 7.740649 8.834213 28 H 9.618190 8.845077 10.505436 9.766563 9.801994 29 H 9.672493 9.410087 10.462128 9.673283 10.220308 30 N 6.332838 5.880737 7.300772 6.430926 6.911881 11 12 13 14 15 11 H 0.000000 12 C 3.402077 0.000000 13 H 4.955552 2.154558 0.000000 14 H 2.478464 2.154915 4.296973 0.000000 15 H 4.300195 1.085678 2.484936 2.485905 0.000000 16 O 2.565069 5.032852 5.740931 4.876073 6.088736 17 H 2.722409 5.559639 6.388043 5.177979 6.605369 18 O 3.470103 5.835339 6.475202 5.652836 6.857275 19 H 4.642316 6.760230 7.312709 6.593635 7.718415 20 C 6.253195 7.626287 7.837444 7.781798 8.476316 21 C 6.384140 8.630328 9.285451 8.226426 9.516917 22 C 7.542426 8.798246 8.960943 8.944101 9.583386 23 H 5.864005 6.871558 6.887888 7.281229 7.723764 24 C 7.653625 9.704106 10.284008 9.343573 10.538994 25 H 6.132725 8.727419 9.552154 8.113515 9.634405 26 C 8.166312 9.776241 10.133037 9.668213 10.565604 27 H 8.185888 9.066272 9.030660 9.409788 9.795109 28 H 8.369233 10.592703 11.275166 10.081408 11.418075 29 H 9.206970 10.721818 11.038998 10.625746 11.472680 30 N 5.618440 7.562057 8.050667 7.412295 8.468118 16 17 18 19 20 16 O 0.000000 17 H 0.971197 0.000000 18 O 2.578082 1.921777 0.000000 19 H 4.032384 3.332380 1.456974 0.000000 20 C 5.867140 5.307907 3.390240 2.097915 0.000000 21 C 5.937889 5.100491 3.446040 2.122423 2.346662 22 C 7.239434 6.646350 4.729275 3.353442 1.385066 23 H 5.468929 5.071085 3.233509 2.310548 1.085614 24 C 7.297291 6.476244 4.769834 3.369094 2.753566 25 H 5.632297 4.716167 3.366295 2.376605 3.295653 26 C 7.866512 7.147629 5.293052 3.836741 2.391534 27 H 7.933174 7.426884 5.515408 4.231787 2.139651 28 H 8.027753 7.153189 5.577831 4.254196 3.835857 29 H 8.950567 8.229919 6.377381 4.921156 3.378967 30 N 5.137420 4.426476 2.562824 1.105993 1.340428 21 22 23 24 25 21 C 0.000000 22 C 2.750558 0.000000 23 H 3.284917 2.196678 0.000000 24 C 1.383234 2.411075 3.834656 0.000000 25 H 1.082982 3.831233 4.112445 2.174233 0.000000 26 C 2.389726 1.392697 3.410628 1.394470 3.396435 27 H 3.832852 1.082647 2.546549 3.402273 4.912741 28 H 2.139310 3.402118 4.915755 1.082640 2.515690 29 H 3.376342 2.152768 4.327620 2.152724 4.307717 30 N 1.340343 2.362203 2.048100 2.362837 2.064517 26 27 28 29 30 26 C 0.000000 27 H 2.164157 0.000000 28 H 2.165954 4.314598 0.000000 29 H 1.084426 2.502334 2.501889 0.000000 30 N 2.730902 3.337971 3.338926 3.815327 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254479 0.633072 -0.751909 2 8 0 0.031875 -0.425646 -1.327905 3 6 0 -1.680684 1.214126 -0.892828 4 1 0 -1.896011 1.267247 -1.966908 5 6 0 -2.683378 0.278767 -0.238274 6 6 0 -3.320710 -0.714075 -0.984530 7 6 0 -2.954886 0.381168 1.127839 8 6 0 -4.209533 -1.598374 -0.375172 9 1 0 -3.119791 -0.797466 -2.049026 10 6 0 -3.844092 -0.500392 1.739214 11 1 0 -2.473458 1.162467 1.707888 12 6 0 -4.473418 -1.494382 0.989945 13 1 0 -4.700716 -2.363905 -0.968214 14 1 0 -4.047522 -0.408575 2.801932 15 1 0 -5.168992 -2.179220 1.465203 16 8 0 -1.736876 2.513092 -0.344632 17 1 0 -0.871581 2.641257 0.077341 18 8 0 0.531267 1.331364 -0.019746 19 1 0 1.848962 0.716838 0.074121 20 6 0 2.992995 -0.956292 -0.467244 21 6 0 3.837783 0.823638 0.807513 22 6 0 4.211420 -1.612738 -0.413158 23 1 0 2.108222 -1.324059 -0.977618 24 6 0 5.078030 0.217510 0.895452 25 1 0 3.611676 1.780588 1.261355 26 6 0 5.265108 -1.017976 0.276482 27 1 0 4.327336 -2.571033 -0.903422 28 1 0 5.878858 0.704642 1.437196 29 1 0 6.228245 -1.513093 0.333100 30 7 0 2.839958 0.229931 0.137904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0128565 0.1894464 0.1793678 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.0521526709 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.0355423427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453365406 A.U. after 11 cycles Convg = 0.2116D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090411 0.000048746 0.000017658 2 8 0.000035360 -0.000072554 -0.000034486 3 6 -0.000043611 0.000027383 0.000020915 4 1 0.000012009 -0.000013191 -0.000016046 5 6 0.000016955 0.000013297 0.000000993 6 6 -0.000004148 -0.000017996 0.000009026 7 6 -0.000004571 -0.000002855 -0.000005213 8 6 0.000007257 0.000005714 0.000005222 9 1 -0.000000831 -0.000011697 0.000001914 10 6 -0.000002927 0.000002127 -0.000009555 11 1 -0.000000853 0.000006695 -0.000011138 12 6 0.000005430 0.000006646 0.000008581 13 1 0.000002854 -0.000007644 0.000009932 14 1 0.000002367 0.000010643 0.000000097 15 1 0.000002262 0.000003433 0.000009385 16 8 -0.000030971 -0.000032982 -0.000022261 17 1 0.000039212 -0.000007492 -0.000010254 18 8 0.000060990 -0.000038421 0.000001176 19 1 -0.000027822 0.000023693 -0.000035757 20 6 -0.000002576 -0.000005811 0.000002302 21 6 0.000024244 -0.000001391 -0.000001556 22 6 0.000003918 0.000002917 0.000010150 23 1 -0.000004179 -0.000003953 0.000001881 24 6 -0.000012532 0.000001525 -0.000008692 25 1 -0.000002361 0.000003074 -0.000009209 26 6 -0.000004621 0.000003870 0.000003554 27 1 0.000002288 -0.000000177 0.000008249 28 1 0.000000252 0.000010664 -0.000002479 29 1 0.000000135 0.000006215 0.000006483 30 7 0.000016881 0.000039523 0.000049124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090411 RMS 0.000021605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097246 RMS 0.000014794 Search for a local minimum. Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 11 12 13 DE= -3.02D-07 DEPred=-2.40D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.49D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00428 0.00478 0.00616 0.01385 0.01542 Eigenvalues --- 0.01592 0.02156 0.02183 0.02192 0.02200 Eigenvalues --- 0.02203 0.02205 0.02208 0.02210 0.02216 Eigenvalues --- 0.02243 0.02243 0.02273 0.02293 0.02341 Eigenvalues --- 0.02371 0.02431 0.02532 0.02665 0.03894 Eigenvalues --- 0.05200 0.05443 0.06797 0.06818 0.07959 Eigenvalues --- 0.13757 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16223 0.17595 0.18613 0.20968 0.21668 Eigenvalues --- 0.21968 0.21996 0.22005 0.22040 0.23477 Eigenvalues --- 0.24307 0.24893 0.25502 0.26448 0.28245 Eigenvalues --- 0.31405 0.34234 0.34268 0.35394 0.35444 Eigenvalues --- 0.35459 0.35469 0.35488 0.35558 0.35635 Eigenvalues --- 0.35803 0.35837 0.35927 0.42653 0.42725 Eigenvalues --- 0.44244 0.44610 0.46640 0.47061 0.47110 Eigenvalues --- 0.47222 0.47775 0.48594 0.51993 0.55249 Eigenvalues --- 0.56654 0.57233 0.73537 0.893781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.76806703D-08. DIIS coeffs: 1.55106 -0.37248 -0.31950 0.08716 0.05376 Iteration 1 RMS(Cart)= 0.00094422 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34101 0.00008 -0.00009 0.00005 -0.00004 2.34097 R2 2.92239 0.00000 0.00023 -0.00003 0.00020 2.92258 R3 2.42082 0.00004 0.00004 0.00004 0.00008 2.42090 R4 2.07254 0.00001 0.00001 0.00001 0.00002 2.07256 R5 2.87135 -0.00003 -0.00003 -0.00005 -0.00008 2.87126 R6 2.66645 -0.00004 -0.00003 -0.00008 -0.00011 2.66634 R7 2.63806 0.00000 0.00002 0.00000 0.00003 2.63809 R8 2.63918 -0.00001 0.00002 -0.00002 0.00000 2.63918 R9 2.63433 -0.00001 0.00002 -0.00002 0.00000 2.63432 R10 2.05318 0.00000 0.00001 0.00000 0.00001 2.05319 R11 2.63318 -0.00001 0.00001 -0.00001 0.00000 2.63318 R12 2.05160 0.00000 0.00001 -0.00001 0.00000 2.05160 R13 2.63479 0.00000 0.00002 0.00000 0.00001 2.63481 R14 2.05190 0.00000 0.00001 0.00000 0.00001 2.05190 R15 2.63579 -0.00001 0.00003 -0.00002 0.00000 2.63580 R16 2.05206 0.00000 0.00001 0.00000 0.00000 2.05206 R17 2.05163 0.00000 0.00001 0.00000 0.00000 2.05164 R18 1.83530 0.00004 -0.00002 0.00006 0.00004 1.83533 R19 2.75328 -0.00003 -0.00087 -0.00029 -0.00116 2.75212 R20 2.09002 0.00001 0.00033 0.00006 0.00039 2.09041 R21 2.61740 0.00000 0.00003 -0.00001 0.00003 2.61742 R22 2.05151 0.00001 0.00001 0.00001 0.00003 2.05154 R23 2.53304 0.00001 -0.00001 0.00001 0.00000 2.53304 R24 2.61393 -0.00001 0.00004 -0.00002 0.00002 2.61395 R25 2.04654 0.00000 0.00001 -0.00001 0.00000 2.04654 R26 2.53288 0.00000 0.00001 -0.00001 0.00000 2.53288 R27 2.63182 -0.00001 0.00002 -0.00002 0.00001 2.63182 R28 2.04591 0.00000 0.00001 0.00000 0.00001 2.04591 R29 2.63517 0.00000 0.00002 -0.00001 0.00001 2.63518 R30 2.04589 0.00000 0.00001 0.00000 0.00001 2.04590 R31 2.04927 0.00000 0.00001 0.00000 0.00000 2.04927 A1 2.08509 0.00003 0.00001 0.00010 0.00011 2.08520 A2 2.20162 -0.00001 0.00006 -0.00001 0.00006 2.20168 A3 1.99647 -0.00002 -0.00008 -0.00009 -0.00016 1.99631 A4 1.86346 0.00000 -0.00007 -0.00005 -0.00012 1.86334 A5 1.91563 0.00001 -0.00005 0.00000 -0.00005 1.91558 A6 1.92540 -0.00002 0.00002 -0.00017 -0.00015 1.92525 A7 1.89878 0.00000 0.00002 0.00011 0.00013 1.89892 A8 1.90506 0.00001 0.00006 0.00007 0.00013 1.90520 A9 1.95310 0.00001 0.00001 0.00003 0.00004 1.95315 A10 2.10459 0.00001 0.00001 0.00001 0.00002 2.10461 A11 2.09964 -0.00001 0.00001 -0.00001 0.00000 2.09964 A12 2.07864 0.00000 -0.00002 0.00000 -0.00002 2.07861 A13 2.10432 0.00000 0.00002 -0.00001 0.00001 2.10433 A14 2.08737 0.00000 -0.00001 0.00001 -0.00001 2.08736 A15 2.09150 0.00000 0.00000 0.00000 0.00000 2.09149 A16 2.10233 0.00000 0.00001 0.00001 0.00001 2.10235 A17 2.08195 -0.00001 0.00002 -0.00003 -0.00001 2.08193 A18 2.09885 0.00000 -0.00003 0.00002 0.00000 2.09885 A19 2.09594 0.00000 0.00000 0.00001 0.00001 2.09595 A20 2.09084 0.00000 0.00000 -0.00001 -0.00001 2.09082 A21 2.09638 0.00000 0.00001 0.00000 0.00001 2.09639 A22 2.09797 0.00000 0.00001 0.00000 0.00001 2.09797 A23 2.08914 0.00000 -0.00001 -0.00001 -0.00001 2.08913 A24 2.09607 0.00000 0.00000 0.00001 0.00000 2.09607 A25 2.08715 0.00000 -0.00001 0.00000 -0.00001 2.08714 A26 2.09764 0.00000 0.00001 0.00001 0.00001 2.09766 A27 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A28 1.82844 -0.00003 0.00009 -0.00013 -0.00005 1.82840 A29 1.94082 0.00010 0.00033 0.00062 0.00095 1.94177 A30 2.18309 0.00000 -0.00009 0.00000 -0.00009 2.18300 A31 2.09697 0.00000 0.00003 0.00002 0.00005 2.09702 A32 2.00313 0.00000 0.00006 -0.00002 0.00004 2.00316 A33 2.15048 0.00000 -0.00005 0.00002 -0.00003 2.15045 A34 2.10036 0.00000 0.00003 -0.00001 0.00001 2.10038 A35 2.03234 0.00000 0.00002 -0.00001 0.00001 2.03236 A36 2.07429 0.00000 0.00000 -0.00002 -0.00002 2.07427 A37 2.08980 0.00000 0.00000 0.00001 0.00001 2.08980 A38 2.11910 0.00000 0.00001 0.00001 0.00001 2.11911 A39 2.07180 0.00001 0.00000 0.00002 0.00002 2.07182 A40 2.09195 0.00000 0.00000 -0.00002 -0.00002 2.09194 A41 2.11943 0.00000 0.00000 0.00000 0.00000 2.11943 A42 2.09055 0.00000 -0.00001 0.00000 -0.00002 2.09054 A43 2.09767 0.00000 0.00000 0.00001 0.00001 2.09767 A44 2.09497 0.00000 0.00001 0.00000 0.00001 2.09498 A45 2.05540 -0.00004 -0.00006 -0.00025 -0.00031 2.05510 A46 2.09538 0.00005 0.00009 0.00026 0.00036 2.09574 A47 2.13239 0.00000 -0.00004 -0.00001 -0.00005 2.13235 A48 3.12086 0.00000 -0.00017 -0.00030 -0.00047 3.12039 A49 3.15065 0.00001 0.00004 0.00075 0.00079 3.15144 D1 -0.91172 0.00000 -0.00018 0.00008 -0.00010 -0.91182 D2 1.14352 0.00001 -0.00022 0.00019 -0.00003 1.14349 D3 -2.97969 0.00001 -0.00023 0.00012 -0.00011 -2.97980 D4 2.23074 0.00000 -0.00027 0.00019 -0.00008 2.23065 D5 -1.99721 0.00000 -0.00031 0.00030 -0.00002 -1.99723 D6 0.16277 0.00000 -0.00032 0.00023 -0.00009 0.16267 D7 -0.00712 0.00000 0.00015 0.00012 0.00027 -0.00685 D8 3.13354 0.00001 0.00025 0.00001 0.00026 3.13379 D9 -1.60849 0.00000 0.00007 0.00033 0.00040 -1.60810 D10 1.50571 0.00000 0.00003 0.00033 0.00035 1.50607 D11 0.42463 0.00000 -0.00003 0.00034 0.00030 0.42494 D12 -2.74435 0.00000 -0.00007 0.00033 0.00026 -2.74409 D13 2.53100 0.00002 0.00007 0.00052 0.00059 2.53159 D14 -0.63798 0.00001 0.00003 0.00052 0.00055 -0.63743 D15 -0.12140 0.00000 -0.00002 0.00035 0.00033 -0.12107 D16 -2.16374 0.00002 0.00001 0.00047 0.00048 -2.16326 D17 2.01673 0.00000 -0.00007 0.00026 0.00020 2.01693 D18 3.10694 0.00000 -0.00001 -0.00007 -0.00008 3.10686 D19 -0.03313 0.00000 -0.00002 -0.00005 -0.00007 -0.03320 D20 -0.00759 0.00000 0.00003 -0.00006 -0.00004 -0.00762 D21 3.13553 0.00000 0.00002 -0.00004 -0.00003 3.13550 D22 -3.10837 0.00000 0.00001 0.00006 0.00007 -3.10831 D23 0.04443 0.00000 0.00001 0.00005 0.00006 0.04449 D24 0.00624 0.00000 -0.00002 0.00005 0.00003 0.00626 D25 -3.12414 0.00000 -0.00003 0.00005 0.00002 -3.12412 D26 0.00389 0.00000 -0.00002 0.00004 0.00002 0.00391 D27 3.13822 0.00000 -0.00001 0.00004 0.00003 3.13825 D28 -3.13923 0.00000 -0.00001 0.00002 0.00001 -3.13922 D29 -0.00490 0.00000 0.00000 0.00002 0.00002 -0.00488 D30 -0.00119 0.00000 0.00001 -0.00001 0.00000 -0.00119 D31 -3.13976 0.00000 0.00001 -0.00004 -0.00002 -3.13979 D32 3.12908 0.00000 0.00002 -0.00001 0.00001 3.12909 D33 -0.00950 0.00000 0.00002 -0.00003 -0.00001 -0.00951 D34 0.00124 0.00000 0.00000 0.00000 0.00001 0.00125 D35 3.13646 0.00000 0.00002 0.00000 0.00002 3.13648 D36 -3.13306 0.00000 -0.00001 0.00000 -0.00001 -3.13307 D37 0.00216 0.00000 0.00001 -0.00001 0.00000 0.00216 D38 -0.00258 0.00000 0.00000 -0.00002 -0.00002 -0.00260 D39 -3.13780 0.00000 -0.00002 -0.00001 -0.00003 -3.13782 D40 3.13598 0.00000 0.00000 0.00001 0.00000 3.13598 D41 0.00076 0.00000 -0.00002 0.00002 -0.00001 0.00076 D42 -0.05968 0.00001 0.00082 0.00020 0.00102 -0.05866 D43 3.08914 0.00001 0.00083 0.00043 0.00126 3.09039 D44 3.13773 0.00000 -0.00001 0.00005 0.00004 3.13777 D45 -0.00388 0.00000 -0.00003 0.00008 0.00005 -0.00383 D46 -0.00110 0.00000 0.00001 0.00003 0.00004 -0.00106 D47 3.14048 0.00000 -0.00001 0.00007 0.00006 3.14053 D48 -3.13623 0.00000 0.00000 -0.00008 -0.00009 -3.13631 D49 0.00139 0.00000 0.00000 -0.00003 -0.00003 0.00136 D50 0.00785 0.00000 0.00001 -0.00010 -0.00008 0.00777 D51 -3.13771 0.00000 0.00002 -0.00005 -0.00003 -3.13774 D52 3.13964 0.00000 -0.00001 0.00003 0.00001 3.13966 D53 -0.00242 0.00000 0.00000 0.00000 -0.00001 -0.00242 D54 -0.00092 0.00000 0.00001 0.00002 0.00003 -0.00090 D55 3.14020 0.00000 0.00002 -0.00001 0.00001 3.14021 D56 3.13717 0.00000 0.00000 0.00006 0.00005 3.13722 D57 -0.00036 0.00000 -0.00001 0.00001 0.00000 -0.00036 D58 -0.00346 0.00000 0.00002 0.00005 0.00006 -0.00340 D59 -3.14099 0.00000 0.00001 0.00000 0.00001 -3.14098 D60 -0.00017 0.00000 -0.00001 -0.00001 -0.00002 -0.00019 D61 3.14096 0.00000 -0.00002 0.00002 0.00001 3.14097 D62 3.14144 0.00000 0.00001 -0.00004 -0.00003 3.14141 D63 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D64 0.00116 0.00000 0.00000 -0.00002 -0.00001 0.00115 D65 -3.13997 0.00000 0.00001 -0.00005 -0.00004 -3.14001 D66 -3.13996 0.00000 -0.00001 0.00001 0.00001 -3.13995 D67 0.00210 0.00000 0.00000 -0.00002 -0.00002 0.00208 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003864 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-1.058143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254087 0.631651 -0.753262 2 8 0 0.032258 -0.427357 -1.328685 3 6 0 -1.680376 1.212743 -0.894308 4 1 0 -1.895685 1.265362 -1.968428 5 6 0 -2.682954 0.277735 -0.239179 6 6 0 -3.320069 -0.715789 -0.984737 7 6 0 -2.954581 0.381081 1.126841 8 6 0 -4.208732 -1.599828 -0.374776 9 1 0 -3.119087 -0.799918 -2.049169 10 6 0 -3.843640 -0.500211 1.738819 11 1 0 -2.473346 1.162910 1.706341 12 6 0 -4.472716 -1.494895 0.990259 13 1 0 -4.699708 -2.365904 -0.967290 14 1 0 -4.047132 -0.407648 2.801463 15 1 0 -5.168156 -2.179539 1.465996 16 8 0 -1.736262 2.511875 -0.346626 17 1 0 -0.870742 2.640130 0.074903 18 8 0 0.531655 1.330435 -0.021492 19 1 0 1.849376 0.717542 0.073155 20 6 0 2.994387 -0.955043 -0.467743 21 6 0 3.837984 0.824550 0.808221 22 6 0 4.212891 -1.611325 -0.413094 23 1 0 2.110046 -1.322847 -0.978867 24 6 0 5.078272 0.218579 0.896805 25 1 0 3.611439 1.781300 1.262267 26 6 0 5.266005 -1.016649 0.277503 27 1 0 4.329301 -2.569404 -0.903670 28 1 0 5.878640 0.705654 1.439289 29 1 0 6.229195 -1.511614 0.334586 30 7 0 2.840703 0.230941 0.137711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238791 0.000000 3 C 1.546565 2.410752 0.000000 4 H 2.138472 2.644151 1.096750 0.000000 5 C 2.507775 3.009411 1.519407 2.141379 0.000000 6 C 3.356996 3.382246 2.532984 2.630870 1.396017 7 C 3.300037 3.950239 2.529883 3.388791 1.396593 8 C 4.556530 4.502292 3.817467 4.012384 2.423144 9 H 3.454995 3.254055 2.730274 2.401793 2.151189 10 C 4.514030 4.943427 3.814090 4.544827 2.421749 11 H 3.355144 4.244806 2.719313 3.721305 2.147677 12 C 5.035761 5.178023 4.322043 4.797284 2.803030 13 H 5.366069 5.126410 4.682778 4.695840 3.403861 14 H 5.301263 5.805164 4.678239 5.493591 3.402386 15 H 6.080786 6.158302 5.407700 5.862736 3.888707 16 O 2.428465 3.568079 1.410966 2.051695 2.428817 17 H 2.258342 3.492126 1.905862 2.667526 2.993939 18 O 1.281084 2.246771 2.380911 3.112358 3.389583 19 H 2.261614 2.564735 3.693286 4.300425 4.564318 20 C 3.626527 3.129518 5.170557 5.576294 5.814137 21 C 4.384117 4.540615 5.788057 6.385848 6.627118 22 C 5.010045 4.440471 6.552673 6.928860 7.152026 23 H 3.075724 2.289427 4.561103 4.870722 5.107039 24 C 5.597089 5.552684 7.062278 7.611924 7.844144 25 H 4.508474 4.939811 5.742594 6.405622 6.643375 26 C 5.852416 5.506288 7.388879 7.844844 8.070213 27 H 5.592568 4.820122 7.100770 7.388476 7.597333 28 H 6.513301 6.567006 7.927265 8.506817 8.735059 29 H 6.914473 6.507235 8.455390 8.889833 9.108094 30 N 3.245324 3.235898 4.740164 5.285756 5.536698 6 7 8 9 10 6 C 0.000000 7 C 2.407378 0.000000 8 C 1.394023 2.784197 0.000000 9 H 1.086502 3.392472 2.151924 0.000000 10 C 2.781791 1.393420 2.410339 3.868289 0.000000 11 H 3.389447 1.085662 3.869797 4.286435 2.155164 12 C 2.415825 2.417162 1.394280 3.399033 1.394803 13 H 2.150951 3.869985 1.085819 2.474094 3.396571 14 H 3.867671 2.149446 3.396454 4.954167 1.085904 15 H 3.400600 3.401722 2.155226 4.296327 2.156135 16 O 3.651499 2.862811 4.797916 3.972257 4.226439 17 H 4.287684 3.248425 5.414946 4.626085 4.633409 18 O 4.466615 3.791277 5.584131 4.688048 5.058969 19 H 5.467791 4.929652 6.501656 5.611824 6.055393 20 C 6.340101 6.302234 7.232518 6.316608 7.199611 21 C 7.538240 6.814479 8.486857 7.694440 7.850373 22 C 7.607513 7.596956 8.421719 7.555993 8.412669 23 H 5.463945 5.743503 6.353629 5.363099 6.596129 24 C 8.657100 8.037789 9.548402 8.769994 8.990337 25 H 7.702615 6.715026 8.675657 7.932734 7.810928 26 C 8.683572 8.381710 9.515052 8.704604 9.240550 27 H 7.871170 8.116852 8.609171 7.740912 8.835229 28 H 9.618349 8.844703 10.505292 9.767045 9.801354 29 H 9.672765 9.410192 10.462376 9.673633 10.220411 30 N 6.333348 5.881007 7.301294 6.431501 6.912204 11 12 13 14 15 11 H 0.000000 12 C 3.402084 0.000000 13 H 4.955554 2.154572 0.000000 14 H 2.478456 2.154921 4.296990 0.000000 15 H 4.300201 1.085680 2.484966 2.485913 0.000000 16 O 2.564697 5.032856 5.741077 4.875879 6.088748 17 H 2.722519 5.559723 6.388077 5.178082 6.605461 18 O 3.470375 5.835225 6.474922 5.652901 6.857141 19 H 4.642367 6.760533 7.313049 6.593824 7.718733 20 C 6.253676 7.627243 7.838315 7.782694 8.477373 21 C 6.383885 8.630220 9.285668 8.225957 9.516710 22 C 7.542821 8.799018 8.961638 8.944842 9.584252 23 H 5.864879 6.873122 6.889184 7.282809 7.725509 24 C 7.653368 9.703922 10.284129 9.343066 10.538702 25 H 6.132228 8.727027 9.552246 8.112602 9.633848 26 C 8.166370 9.776472 10.133382 9.668286 10.565819 27 H 8.186472 9.067361 9.031526 9.410941 9.796377 28 H 8.368755 10.592195 11.275085 10.080471 11.417388 29 H 9.207009 10.721990 11.039276 10.625776 11.472830 30 N 5.618566 7.562502 8.051238 7.412532 8.468564 16 17 18 19 20 16 O 0.000000 17 H 0.971216 0.000000 18 O 2.577782 1.921278 0.000000 19 H 4.031458 3.330974 1.456360 0.000000 20 C 5.866279 5.306501 3.389336 2.097895 0.000000 21 C 5.937421 5.099626 3.446180 2.122813 2.346634 22 C 7.238621 6.645024 4.728510 3.353545 1.385080 23 H 5.467989 5.069587 3.232304 2.310387 1.085628 24 C 7.296795 6.475354 4.769825 3.369441 2.753535 25 H 5.632068 4.715652 3.366955 2.377064 3.295642 26 C 7.865861 7.146520 5.292662 3.836995 2.391534 27 H 7.932260 7.425449 5.514445 4.231812 2.139671 28 H 8.027370 7.152476 5.578036 4.254577 3.835831 29 H 8.949918 8.228823 6.376990 4.921412 3.378977 30 N 5.136716 4.425264 2.562408 1.106199 1.340429 21 22 23 24 25 21 C 0.000000 22 C 2.750573 0.000000 23 H 3.284930 2.196652 0.000000 24 C 1.383244 2.411072 3.834646 0.000000 25 H 1.082982 3.831251 4.112492 2.174226 0.000000 26 C 2.389753 1.392699 3.410616 1.394477 3.396449 27 H 3.832870 1.082651 2.546498 3.402282 4.912763 28 H 2.139313 3.402122 4.915750 1.082645 2.515661 29 H 3.376371 2.152777 4.327607 2.152738 4.307728 30 N 1.340345 2.362251 2.048137 2.362857 2.064527 26 27 28 29 30 26 C 0.000000 27 H 2.164171 0.000000 28 H 2.165963 4.314617 0.000000 29 H 1.084428 2.502358 2.501906 0.000000 30 N 2.730954 3.338013 3.338940 3.815382 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254621 0.632192 -0.752630 2 8 0 0.031369 -0.426732 -1.328383 3 6 0 -1.680771 1.213708 -0.893339 4 1 0 -1.896197 1.266684 -1.967418 5 6 0 -2.683520 0.278788 -0.238347 6 6 0 -3.320994 -0.714357 -0.984103 7 6 0 -2.954951 0.381827 1.127736 8 6 0 -4.209820 -1.598327 -0.374279 9 1 0 -3.120165 -0.798244 -2.048584 10 6 0 -3.844171 -0.499397 1.739577 11 1 0 -2.473434 1.163364 1.707393 12 6 0 -4.473607 -1.493703 0.990817 13 1 0 -4.701075 -2.364106 -0.966946 14 1 0 -4.047508 -0.407075 2.802271 15 1 0 -5.169173 -2.178292 1.466450 16 8 0 -1.736240 2.512703 -0.345288 17 1 0 -0.870633 2.640607 0.076169 18 8 0 0.531399 1.330562 -0.020763 19 1 0 1.848967 0.717288 0.073552 20 6 0 2.993461 -0.955455 -0.467953 21 6 0 3.837694 0.823556 0.808403 22 6 0 4.211795 -1.612080 -0.413636 23 1 0 2.108958 -1.322878 -0.979071 24 6 0 5.077830 0.217226 0.896665 25 1 0 3.611463 1.780240 1.262743 26 6 0 5.265154 -1.017880 0.276997 27 1 0 4.327886 -2.570054 -0.904494 28 1 0 5.878395 0.703934 1.439187 29 1 0 6.228218 -1.513120 0.333823 30 7 0 2.840171 0.230402 0.137850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0129033 0.1894270 0.1793699 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.0460569809 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.0294466040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453365726 A.U. after 10 cycles Convg = 0.6985D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108837 0.000051259 0.000025792 2 8 0.000038458 -0.000053885 -0.000030126 3 6 0.000029429 -0.000007699 0.000010019 4 1 0.000000008 -0.000011152 -0.000009106 5 6 -0.000007572 -0.000003437 0.000005627 6 6 0.000000738 -0.000012995 0.000006169 7 6 -0.000000945 -0.000000430 -0.000005468 8 6 0.000005745 0.000005816 0.000008209 9 1 -0.000001036 -0.000012079 0.000006077 10 6 -0.000003459 0.000000092 -0.000009865 11 1 -0.000001140 0.000005656 -0.000012876 12 6 0.000008290 0.000009161 0.000006306 13 1 0.000002757 -0.000006561 0.000012140 14 1 0.000001736 0.000010437 -0.000001824 15 1 0.000003201 0.000004617 0.000008300 16 8 -0.000039771 -0.000001534 -0.000019332 17 1 0.000027971 -0.000005655 -0.000011610 18 8 0.000048004 -0.000027964 -0.000014346 19 1 -0.000013781 0.000001426 -0.000013280 20 6 0.000010643 -0.000015030 -0.000004932 21 6 0.000020011 -0.000005254 -0.000003900 22 6 0.000000685 0.000010094 0.000013322 23 1 -0.000006197 -0.000000483 0.000009030 24 6 -0.000012834 0.000001861 -0.000008309 25 1 -0.000003038 0.000004119 -0.000010721 26 6 -0.000008023 0.000006912 0.000002143 27 1 0.000001791 0.000000393 0.000012024 28 1 -0.000001871 0.000009152 -0.000003979 29 1 -0.000001018 0.000007444 0.000007614 30 7 0.000010055 0.000035717 0.000026904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108837 RMS 0.000019428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063899 RMS 0.000010016 Search for a local minimum. Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 10 11 12 13 14 DE= -3.19D-07 DEPred=-1.06D-07 R= 3.02D+00 Trust test= 3.02D+00 RLast= 2.83D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00433 0.00482 0.00613 0.01308 0.01522 Eigenvalues --- 0.01605 0.01946 0.02174 0.02185 0.02193 Eigenvalues --- 0.02202 0.02206 0.02208 0.02209 0.02211 Eigenvalues --- 0.02218 0.02243 0.02250 0.02284 0.02311 Eigenvalues --- 0.02358 0.02431 0.02490 0.02672 0.03935 Eigenvalues --- 0.04874 0.05521 0.06823 0.06964 0.08019 Eigenvalues --- 0.12385 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16194 0.17484 0.18542 0.20794 0.21657 Eigenvalues --- 0.21971 0.21998 0.22003 0.22031 0.23534 Eigenvalues --- 0.24372 0.25180 0.25480 0.27152 0.29027 Eigenvalues --- 0.31265 0.34228 0.34494 0.35402 0.35444 Eigenvalues --- 0.35456 0.35463 0.35487 0.35567 0.35670 Eigenvalues --- 0.35796 0.35836 0.35992 0.42647 0.42731 Eigenvalues --- 0.44241 0.44596 0.46647 0.47084 0.47151 Eigenvalues --- 0.47410 0.47792 0.48445 0.52258 0.55210 Eigenvalues --- 0.56962 0.58545 0.72646 0.870381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.95107775D-08. DIIS coeffs: 1.72954 -0.91181 0.13628 0.02048 0.02552 Iteration 1 RMS(Cart)= 0.00048482 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.34097 0.00006 0.00002 0.00001 0.00002 2.34100 R2 2.92258 -0.00002 0.00007 -0.00008 -0.00001 2.92257 R3 2.42090 0.00002 0.00005 0.00003 0.00008 2.42097 R4 2.07256 0.00000 0.00001 0.00000 0.00001 2.07257 R5 2.87126 -0.00001 -0.00005 0.00000 -0.00006 2.87121 R6 2.66634 -0.00001 -0.00007 0.00001 -0.00005 2.66629 R7 2.63809 -0.00001 0.00001 -0.00001 0.00000 2.63809 R8 2.63918 -0.00002 -0.00001 -0.00002 -0.00003 2.63915 R9 2.63432 -0.00001 -0.00001 -0.00001 -0.00002 2.63430 R10 2.05319 0.00000 0.00000 -0.00001 0.00000 2.05319 R11 2.63318 -0.00001 0.00000 -0.00001 -0.00001 2.63317 R12 2.05160 0.00000 0.00000 0.00000 -0.00001 2.05160 R13 2.63481 -0.00001 0.00000 -0.00001 0.00000 2.63480 R14 2.05190 0.00000 0.00000 0.00000 0.00000 2.05190 R15 2.63580 -0.00001 -0.00001 -0.00001 -0.00002 2.63577 R16 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05206 R17 2.05164 0.00000 0.00000 0.00000 0.00000 2.05163 R18 1.83533 0.00003 0.00004 0.00001 0.00005 1.83539 R19 2.75212 -0.00001 -0.00047 -0.00047 -0.00094 2.75118 R20 2.09041 0.00000 0.00014 0.00015 0.00029 2.09071 R21 2.61742 -0.00001 0.00001 -0.00001 -0.00001 2.61742 R22 2.05154 0.00000 0.00002 0.00001 0.00002 2.05156 R23 2.53304 0.00000 0.00001 0.00000 0.00001 2.53306 R24 2.61395 -0.00002 0.00000 -0.00001 -0.00001 2.61394 R25 2.04654 0.00000 0.00000 0.00000 0.00000 2.04653 R26 2.53288 0.00000 0.00000 -0.00001 -0.00001 2.53288 R27 2.63182 -0.00001 0.00000 -0.00001 -0.00002 2.63180 R28 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 R29 2.63518 -0.00001 0.00000 -0.00002 -0.00001 2.63517 R30 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R31 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 A1 2.08520 0.00002 0.00008 0.00004 0.00012 2.08532 A2 2.20168 -0.00003 0.00001 -0.00011 -0.00010 2.20158 A3 1.99631 0.00001 -0.00009 0.00007 -0.00002 1.99629 A4 1.86334 0.00000 -0.00007 0.00001 -0.00006 1.86329 A5 1.91558 0.00000 -0.00002 -0.00001 -0.00002 1.91556 A6 1.92525 0.00000 -0.00011 0.00012 0.00001 1.92526 A7 1.89892 0.00000 0.00008 -0.00006 0.00003 1.89894 A8 1.90520 0.00000 0.00007 -0.00001 0.00006 1.90526 A9 1.95315 0.00000 0.00004 -0.00005 -0.00001 1.95313 A10 2.10461 0.00000 0.00002 0.00000 0.00001 2.10463 A11 2.09964 -0.00001 -0.00001 -0.00003 -0.00003 2.09961 A12 2.07861 0.00000 -0.00001 0.00003 0.00001 2.07863 A13 2.10433 0.00000 0.00000 -0.00002 -0.00002 2.10431 A14 2.08736 0.00000 0.00000 0.00001 0.00001 2.08738 A15 2.09149 0.00000 0.00000 0.00000 0.00000 2.09150 A16 2.10235 0.00000 0.00001 -0.00001 0.00000 2.10234 A17 2.08193 0.00000 -0.00002 -0.00002 -0.00004 2.08190 A18 2.09885 0.00001 0.00001 0.00003 0.00004 2.09889 A19 2.09595 0.00000 0.00001 0.00000 0.00001 2.09596 A20 2.09082 0.00000 -0.00001 0.00000 0.00000 2.09082 A21 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A22 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A23 2.08913 0.00000 -0.00001 0.00000 -0.00001 2.08913 A24 2.09607 0.00000 0.00000 0.00000 0.00001 2.09608 A25 2.08714 0.00000 -0.00001 0.00001 0.00000 2.08714 A26 2.09766 0.00000 0.00001 -0.00001 0.00000 2.09766 A27 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A28 1.82840 -0.00002 -0.00007 -0.00008 -0.00014 1.82825 A29 1.94177 0.00005 0.00059 0.00022 0.00081 1.94258 A30 2.18300 0.00001 -0.00003 0.00002 0.00000 2.18300 A31 2.09702 0.00000 0.00002 0.00001 0.00003 2.09705 A32 2.00316 -0.00001 0.00000 -0.00003 -0.00003 2.00314 A33 2.15045 0.00000 0.00000 -0.00001 -0.00001 2.15044 A34 2.10038 0.00000 0.00000 0.00001 0.00001 2.10039 A35 2.03236 0.00000 0.00000 -0.00001 0.00000 2.03235 A36 2.07427 0.00000 -0.00001 0.00000 -0.00001 2.07426 A37 2.08980 0.00000 0.00001 0.00000 0.00001 2.08981 A38 2.11911 0.00000 0.00001 0.00000 0.00001 2.11912 A39 2.07182 0.00000 0.00002 0.00000 0.00001 2.07183 A40 2.09194 0.00000 -0.00001 0.00001 -0.00001 2.09193 A41 2.11943 0.00000 0.00000 0.00000 -0.00001 2.11942 A42 2.09054 0.00000 -0.00001 0.00000 -0.00001 2.09053 A43 2.09767 0.00000 0.00001 0.00001 0.00001 2.09769 A44 2.09498 0.00000 0.00000 -0.00001 -0.00001 2.09497 A45 2.05510 -0.00003 -0.00022 -0.00009 -0.00031 2.05479 A46 2.09574 0.00003 0.00024 0.00011 0.00035 2.09608 A47 2.13235 0.00000 -0.00002 -0.00002 -0.00004 2.13231 A48 3.12039 0.00000 -0.00028 -0.00007 -0.00035 3.12003 A49 3.15144 0.00000 0.00055 -0.00010 0.00045 3.15188 D1 -0.91182 0.00001 0.00021 -0.00005 0.00015 -0.91166 D2 1.14349 0.00001 0.00026 -0.00012 0.00014 1.14363 D3 -2.97980 0.00001 0.00022 -0.00011 0.00011 -2.97969 D4 2.23065 0.00000 0.00010 -0.00005 0.00005 2.23070 D5 -1.99723 0.00000 0.00015 -0.00011 0.00003 -1.99719 D6 0.16267 0.00000 0.00011 -0.00011 0.00000 0.16268 D7 -0.00685 0.00000 0.00007 -0.00002 0.00006 -0.00679 D8 3.13379 0.00001 0.00019 -0.00002 0.00017 3.13397 D9 -1.60810 0.00000 0.00032 0.00015 0.00046 -1.60763 D10 1.50607 0.00000 0.00030 0.00010 0.00040 1.50646 D11 0.42494 0.00000 0.00027 0.00013 0.00040 0.42533 D12 -2.74409 0.00000 0.00025 0.00008 0.00033 -2.74376 D13 2.53159 0.00000 0.00044 0.00004 0.00048 2.53208 D14 -0.63743 0.00000 0.00042 -0.00001 0.00042 -0.63701 D15 -0.12107 0.00000 0.00029 0.00003 0.00032 -0.12075 D16 -2.16326 0.00000 0.00039 -0.00004 0.00035 -2.16290 D17 2.01693 0.00001 0.00021 0.00007 0.00028 2.01721 D18 3.10686 0.00000 -0.00005 0.00000 -0.00005 3.10681 D19 -0.03320 0.00000 -0.00004 -0.00003 -0.00007 -0.03327 D20 -0.00762 0.00000 -0.00003 0.00005 0.00002 -0.00761 D21 3.13550 0.00000 -0.00002 0.00002 -0.00001 3.13549 D22 -3.10831 0.00000 0.00005 0.00001 0.00006 -3.10825 D23 0.04449 0.00000 0.00004 0.00004 0.00008 0.04457 D24 0.00626 0.00000 0.00003 -0.00004 -0.00001 0.00625 D25 -3.12412 0.00000 0.00002 -0.00001 0.00001 -3.12411 D26 0.00391 0.00000 0.00002 -0.00005 -0.00003 0.00388 D27 3.13825 0.00000 0.00003 -0.00001 0.00001 3.13826 D28 -3.13922 0.00000 0.00001 -0.00002 -0.00001 -3.13923 D29 -0.00488 0.00000 0.00002 0.00002 0.00004 -0.00484 D30 -0.00119 0.00000 0.00000 0.00002 0.00002 -0.00117 D31 -3.13979 0.00000 -0.00002 0.00001 -0.00001 -3.13980 D32 3.12909 0.00000 0.00000 0.00000 -0.00001 3.12908 D33 -0.00951 0.00000 -0.00002 -0.00002 -0.00004 -0.00954 D34 0.00125 0.00000 0.00000 0.00003 0.00004 0.00129 D35 3.13648 0.00000 0.00001 0.00003 0.00004 3.13652 D36 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D37 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D38 -0.00260 0.00000 -0.00001 -0.00002 -0.00003 -0.00263 D39 -3.13782 0.00000 -0.00001 -0.00002 -0.00003 -3.13786 D40 3.13598 0.00000 0.00001 -0.00001 0.00000 3.13598 D41 0.00076 0.00000 0.00000 -0.00001 0.00000 0.00075 D42 -0.05866 0.00000 0.00065 -0.00031 0.00034 -0.05832 D43 3.09039 0.00000 0.00081 -0.00036 0.00045 3.09084 D44 3.13777 0.00000 0.00003 0.00003 0.00007 3.13783 D45 -0.00383 0.00000 0.00005 0.00002 0.00007 -0.00376 D46 -0.00106 0.00000 0.00003 -0.00002 0.00001 -0.00105 D47 3.14053 0.00000 0.00005 -0.00004 0.00001 3.14054 D48 -3.13631 0.00000 -0.00007 0.00000 -0.00007 -3.13638 D49 0.00136 0.00000 -0.00003 0.00002 -0.00001 0.00135 D50 0.00777 0.00000 -0.00007 -0.00005 -0.00012 0.00765 D51 -3.13774 0.00000 -0.00003 -0.00003 -0.00006 -3.13780 D52 3.13966 0.00000 0.00001 0.00000 0.00001 3.13967 D53 -0.00242 0.00000 0.00000 0.00001 0.00001 -0.00242 D54 -0.00090 0.00000 0.00002 0.00001 0.00003 -0.00087 D55 3.14021 0.00000 0.00000 0.00002 0.00002 3.14023 D56 3.13722 0.00000 0.00005 0.00001 0.00005 3.13728 D57 -0.00036 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D58 -0.00340 0.00000 0.00005 0.00002 0.00007 -0.00333 D59 -3.14098 0.00000 0.00000 0.00000 0.00001 -3.14098 D60 -0.00019 0.00000 -0.00001 0.00003 0.00001 -0.00017 D61 3.14097 0.00000 0.00001 -0.00002 -0.00001 3.14096 D62 3.14141 0.00000 -0.00003 0.00004 0.00001 3.14142 D63 -0.00063 0.00000 -0.00001 -0.00001 -0.00001 -0.00064 D64 0.00115 0.00000 -0.00001 -0.00002 -0.00003 0.00112 D65 -3.14001 0.00000 -0.00004 0.00003 -0.00001 -3.14001 D66 -3.13995 0.00000 0.00001 -0.00003 -0.00002 -3.13997 D67 0.00208 0.00000 -0.00002 0.00002 0.00000 0.00208 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-4.646889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2388 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,18) 1.2811 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5194 -DE/DX = 0.0 ! ! R6 R(3,16) 1.411 -DE/DX = 0.0 ! ! R7 R(5,6) 1.396 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3966 -DE/DX = 0.0 ! ! R9 R(6,8) 1.394 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3934 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0857 -DE/DX = 0.0 ! ! R13 R(8,12) 1.3943 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0858 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3948 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0857 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9712 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4564 -DE/DX = 0.0 ! ! R20 R(19,30) 1.1062 -DE/DX = 0.0 ! ! R21 R(20,22) 1.3851 -DE/DX = 0.0 ! ! R22 R(20,23) 1.0856 -DE/DX = 0.0 ! ! R23 R(20,30) 1.3404 -DE/DX = 0.0 ! ! R24 R(21,24) 1.3832 -DE/DX = 0.0 ! ! R25 R(21,25) 1.083 -DE/DX = 0.0 ! ! R26 R(21,30) 1.3403 -DE/DX = 0.0 ! ! R27 R(22,26) 1.3927 -DE/DX = 0.0 ! ! R28 R(22,27) 1.0827 -DE/DX = 0.0 ! ! R29 R(24,26) 1.3945 -DE/DX = 0.0 ! ! R30 R(24,28) 1.0826 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.4729 -DE/DX = 0.0 ! ! A2 A(2,1,18) 126.1469 -DE/DX = 0.0 ! ! A3 A(3,1,18) 114.3801 -DE/DX = 0.0 ! ! A4 A(1,3,4) 106.7618 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7546 -DE/DX = 0.0 ! ! A6 A(1,3,16) 110.3087 -DE/DX = 0.0 ! ! A7 A(4,3,5) 108.7999 -DE/DX = 0.0 ! ! A8 A(4,3,16) 109.1597 -DE/DX = 0.0 ! ! A9 A(5,3,16) 111.907 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.5854 -DE/DX = 0.0 ! ! A11 A(3,5,7) 120.3004 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.0958 -DE/DX = 0.0 ! ! A13 A(5,6,8) 120.5691 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.5971 -DE/DX = 0.0 ! ! A15 A(8,6,9) 119.8337 -DE/DX = 0.0 ! ! A16 A(5,7,10) 120.4555 -DE/DX = 0.0 ! ! A17 A(5,7,11) 119.2859 -DE/DX = 0.0 ! ! A18 A(10,7,11) 120.2555 -DE/DX = 0.0 ! ! A19 A(6,8,12) 120.0891 -DE/DX = 0.0 ! ! A20 A(6,8,13) 119.7954 -DE/DX = 0.0 ! ! A21 A(12,8,13) 120.1142 -DE/DX = 0.0 ! ! A22 A(7,10,12) 120.2051 -DE/DX = 0.0 ! ! A23 A(7,10,14) 119.6985 -DE/DX = 0.0 ! ! A24 A(12,10,14) 120.0962 -DE/DX = 0.0 ! ! A25 A(8,12,10) 119.5841 -DE/DX = 0.0 ! ! A26 A(8,12,15) 120.1868 -DE/DX = 0.0 ! ! A27 A(10,12,15) 120.2282 -DE/DX = 0.0 ! ! A28 A(3,16,17) 104.7595 -DE/DX = 0.0 ! ! A29 A(1,18,19) 111.2553 -DE/DX = 0.0001 ! ! A30 A(22,20,23) 125.0767 -DE/DX = 0.0 ! ! A31 A(22,20,30) 120.1504 -DE/DX = 0.0 ! ! A32 A(23,20,30) 114.7728 -DE/DX = 0.0 ! ! A33 A(24,21,25) 123.2118 -DE/DX = 0.0 ! ! A34 A(24,21,30) 120.3428 -DE/DX = 0.0 ! ! A35 A(25,21,30) 116.4454 -DE/DX = 0.0 ! ! A36 A(20,22,26) 118.847 -DE/DX = 0.0 ! ! A37 A(20,22,27) 119.7368 -DE/DX = 0.0 ! ! A38 A(26,22,27) 121.4162 -DE/DX = 0.0 ! ! A39 A(21,24,26) 118.7065 -DE/DX = 0.0 ! ! A40 A(21,24,28) 119.8591 -DE/DX = 0.0 ! ! A41 A(26,24,28) 121.4345 -DE/DX = 0.0 ! ! A42 A(22,26,24) 119.7789 -DE/DX = 0.0 ! ! A43 A(22,26,29) 120.1879 -DE/DX = 0.0 ! ! A44 A(24,26,29) 120.0333 -DE/DX = 0.0 ! ! A45 A(19,30,20) 117.7483 -DE/DX = 0.0 ! ! A46 A(19,30,21) 120.0768 -DE/DX = 0.0 ! ! A47 A(20,30,21) 122.1744 -DE/DX = 0.0 ! ! A48 L(18,19,30,20,-1) 178.7851 -DE/DX = 0.0 ! ! A49 L(18,19,30,20,-2) 180.5642 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -52.2434 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 65.517 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) -170.7299 -DE/DX = 0.0 ! ! D4 D(18,1,3,4) 127.8071 -DE/DX = 0.0 ! ! D5 D(18,1,3,5) -114.4326 -DE/DX = 0.0 ! ! D6 D(18,1,3,16) 9.3206 -DE/DX = 0.0 ! ! D7 D(2,1,18,19) -0.3925 -DE/DX = 0.0 ! ! D8 D(3,1,18,19) 179.5531 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -92.1371 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 86.2912 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 24.3471 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -157.2245 -DE/DX = 0.0 ! ! D13 D(16,3,5,6) 145.0496 -DE/DX = 0.0 ! ! D14 D(16,3,5,7) -36.5221 -DE/DX = 0.0 ! ! D15 D(1,3,16,17) -6.9367 -DE/DX = 0.0 ! ! D16 D(4,3,16,17) -123.9454 -DE/DX = 0.0 ! ! D17 D(5,3,16,17) 115.5614 -DE/DX = 0.0 ! ! D18 D(3,5,6,8) 178.0102 -DE/DX = 0.0 ! ! D19 D(3,5,6,9) -1.902 -DE/DX = 0.0 ! ! D20 D(7,5,6,8) -0.4369 -DE/DX = 0.0 ! ! D21 D(7,5,6,9) 179.6509 -DE/DX = 0.0 ! ! D22 D(3,5,7,10) -178.0928 -DE/DX = 0.0 ! ! D23 D(3,5,7,11) 2.5493 -DE/DX = 0.0 ! ! D24 D(6,5,7,10) 0.3588 -DE/DX = 0.0 ! ! D25 D(6,5,7,11) -178.9991 -DE/DX = 0.0 ! ! D26 D(5,6,8,12) 0.224 -DE/DX = 0.0 ! ! D27 D(5,6,8,13) 179.8084 -DE/DX = 0.0 ! ! D28 D(9,6,8,12) -179.864 -DE/DX = 0.0 ! ! D29 D(9,6,8,13) -0.2796 -DE/DX = 0.0 ! ! D30 D(5,7,10,12) -0.0683 -DE/DX = 0.0 ! ! D31 D(5,7,10,14) -179.8965 -DE/DX = 0.0 ! ! D32 D(11,7,10,12) 179.2834 -DE/DX = 0.0 ! ! D33 D(11,7,10,14) -0.5448 -DE/DX = 0.0 ! ! D34 D(6,8,12,10) 0.0716 -DE/DX = 0.0 ! ! D35 D(6,8,12,15) 179.7069 -DE/DX = 0.0 ! ! D36 D(13,8,12,10) -179.5114 -DE/DX = 0.0 ! ! D37 D(13,8,12,15) 0.1239 -DE/DX = 0.0 ! ! D38 D(7,10,12,8) -0.1489 -DE/DX = 0.0 ! ! D39 D(7,10,12,15) -179.7841 -DE/DX = 0.0 ! ! D40 D(14,10,12,8) 179.6786 -DE/DX = 0.0 ! ! D41 D(14,10,12,15) 0.0434 -DE/DX = 0.0 ! ! D42 D(1,18,30,20) -3.3612 -DE/DX = 0.0 ! ! D43 D(1,18,30,21) 177.0665 -DE/DX = 0.0 ! ! D44 D(23,20,22,26) 179.7809 -DE/DX = 0.0 ! ! D45 D(23,20,22,27) -0.2192 -DE/DX = 0.0 ! ! D46 D(30,20,22,26) -0.0608 -DE/DX = 0.0 ! ! D47 D(30,20,22,27) 179.9391 -DE/DX = 0.0 ! ! D48 D(22,20,30,19) -179.6975 -DE/DX = 0.0 ! ! D49 D(22,20,30,21) 0.0781 -DE/DX = 0.0 ! ! D50 D(23,20,30,19) 0.4452 -DE/DX = 0.0 ! ! D51 D(23,20,30,21) -179.7792 -DE/DX = 0.0 ! ! D52 D(25,21,24,26) 179.889 -DE/DX = 0.0 ! ! D53 D(25,21,24,28) -0.1389 -DE/DX = 0.0 ! ! D54 D(30,21,24,26) -0.0514 -DE/DX = 0.0 ! ! D55 D(30,21,24,28) 179.9207 -DE/DX = 0.0 ! ! D56 D(24,21,30,19) 179.7497 -DE/DX = 0.0 ! ! D57 D(24,21,30,20) -0.0208 -DE/DX = 0.0 ! ! D58 D(25,21,30,19) -0.1946 -DE/DX = 0.0 ! ! D59 D(25,21,30,20) -179.9652 -DE/DX = 0.0 ! ! D60 D(20,22,26,24) -0.0107 -DE/DX = 0.0 ! ! D61 D(20,22,26,29) 179.9641 -DE/DX = 0.0 ! ! D62 D(27,22,26,24) 179.9893 -DE/DX = 0.0 ! ! D63 D(27,22,26,29) -0.0359 -DE/DX = 0.0 ! ! D64 D(21,24,26,22) 0.0657 -DE/DX = 0.0 ! ! D65 D(21,24,26,29) -179.9091 -DE/DX = 0.0 ! ! D66 D(28,24,26,22) -179.9059 -DE/DX = 0.0 ! ! D67 D(28,24,26,29) 0.1193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254087 0.631651 -0.753262 2 8 0 0.032258 -0.427357 -1.328685 3 6 0 -1.680376 1.212743 -0.894308 4 1 0 -1.895685 1.265362 -1.968428 5 6 0 -2.682954 0.277735 -0.239179 6 6 0 -3.320069 -0.715789 -0.984737 7 6 0 -2.954581 0.381081 1.126841 8 6 0 -4.208732 -1.599828 -0.374776 9 1 0 -3.119087 -0.799918 -2.049169 10 6 0 -3.843640 -0.500211 1.738819 11 1 0 -2.473346 1.162910 1.706341 12 6 0 -4.472716 -1.494895 0.990259 13 1 0 -4.699708 -2.365904 -0.967290 14 1 0 -4.047132 -0.407648 2.801463 15 1 0 -5.168156 -2.179539 1.465996 16 8 0 -1.736262 2.511875 -0.346626 17 1 0 -0.870742 2.640130 0.074903 18 8 0 0.531655 1.330435 -0.021492 19 1 0 1.849376 0.717542 0.073155 20 6 0 2.994387 -0.955043 -0.467743 21 6 0 3.837984 0.824550 0.808221 22 6 0 4.212891 -1.611325 -0.413094 23 1 0 2.110046 -1.322847 -0.978867 24 6 0 5.078272 0.218579 0.896805 25 1 0 3.611439 1.781300 1.262267 26 6 0 5.266005 -1.016649 0.277503 27 1 0 4.329301 -2.569404 -0.903670 28 1 0 5.878640 0.705654 1.439289 29 1 0 6.229195 -1.511614 0.334586 30 7 0 2.840703 0.230941 0.137711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238791 0.000000 3 C 1.546565 2.410752 0.000000 4 H 2.138472 2.644151 1.096750 0.000000 5 C 2.507775 3.009411 1.519407 2.141379 0.000000 6 C 3.356996 3.382246 2.532984 2.630870 1.396017 7 C 3.300037 3.950239 2.529883 3.388791 1.396593 8 C 4.556530 4.502292 3.817467 4.012384 2.423144 9 H 3.454995 3.254055 2.730274 2.401793 2.151189 10 C 4.514030 4.943427 3.814090 4.544827 2.421749 11 H 3.355144 4.244806 2.719313 3.721305 2.147677 12 C 5.035761 5.178023 4.322043 4.797284 2.803030 13 H 5.366069 5.126410 4.682778 4.695840 3.403861 14 H 5.301263 5.805164 4.678239 5.493591 3.402386 15 H 6.080786 6.158302 5.407700 5.862736 3.888707 16 O 2.428465 3.568079 1.410966 2.051695 2.428817 17 H 2.258342 3.492126 1.905862 2.667526 2.993939 18 O 1.281084 2.246771 2.380911 3.112358 3.389583 19 H 2.261614 2.564735 3.693286 4.300425 4.564318 20 C 3.626527 3.129518 5.170557 5.576294 5.814137 21 C 4.384117 4.540615 5.788057 6.385848 6.627118 22 C 5.010045 4.440471 6.552673 6.928860 7.152026 23 H 3.075724 2.289427 4.561103 4.870722 5.107039 24 C 5.597089 5.552684 7.062278 7.611924 7.844144 25 H 4.508474 4.939811 5.742594 6.405622 6.643375 26 C 5.852416 5.506288 7.388879 7.844844 8.070213 27 H 5.592568 4.820122 7.100770 7.388476 7.597333 28 H 6.513301 6.567006 7.927265 8.506817 8.735059 29 H 6.914473 6.507235 8.455390 8.889833 9.108094 30 N 3.245324 3.235898 4.740164 5.285756 5.536698 6 7 8 9 10 6 C 0.000000 7 C 2.407378 0.000000 8 C 1.394023 2.784197 0.000000 9 H 1.086502 3.392472 2.151924 0.000000 10 C 2.781791 1.393420 2.410339 3.868289 0.000000 11 H 3.389447 1.085662 3.869797 4.286435 2.155164 12 C 2.415825 2.417162 1.394280 3.399033 1.394803 13 H 2.150951 3.869985 1.085819 2.474094 3.396571 14 H 3.867671 2.149446 3.396454 4.954167 1.085904 15 H 3.400600 3.401722 2.155226 4.296327 2.156135 16 O 3.651499 2.862811 4.797916 3.972257 4.226439 17 H 4.287684 3.248425 5.414946 4.626085 4.633409 18 O 4.466615 3.791277 5.584131 4.688048 5.058969 19 H 5.467791 4.929652 6.501656 5.611824 6.055393 20 C 6.340101 6.302234 7.232518 6.316608 7.199611 21 C 7.538240 6.814479 8.486857 7.694440 7.850373 22 C 7.607513 7.596956 8.421719 7.555993 8.412669 23 H 5.463945 5.743503 6.353629 5.363099 6.596129 24 C 8.657100 8.037789 9.548402 8.769994 8.990337 25 H 7.702615 6.715026 8.675657 7.932734 7.810928 26 C 8.683572 8.381710 9.515052 8.704604 9.240550 27 H 7.871170 8.116852 8.609171 7.740912 8.835229 28 H 9.618349 8.844703 10.505292 9.767045 9.801354 29 H 9.672765 9.410192 10.462376 9.673633 10.220411 30 N 6.333348 5.881007 7.301294 6.431501 6.912204 11 12 13 14 15 11 H 0.000000 12 C 3.402084 0.000000 13 H 4.955554 2.154572 0.000000 14 H 2.478456 2.154921 4.296990 0.000000 15 H 4.300201 1.085680 2.484966 2.485913 0.000000 16 O 2.564697 5.032856 5.741077 4.875879 6.088748 17 H 2.722519 5.559723 6.388077 5.178082 6.605461 18 O 3.470375 5.835225 6.474922 5.652901 6.857141 19 H 4.642367 6.760533 7.313049 6.593824 7.718733 20 C 6.253676 7.627243 7.838315 7.782694 8.477373 21 C 6.383885 8.630220 9.285668 8.225957 9.516710 22 C 7.542821 8.799018 8.961638 8.944842 9.584252 23 H 5.864879 6.873122 6.889184 7.282809 7.725509 24 C 7.653368 9.703922 10.284129 9.343066 10.538702 25 H 6.132228 8.727027 9.552246 8.112602 9.633848 26 C 8.166370 9.776472 10.133382 9.668286 10.565819 27 H 8.186472 9.067361 9.031526 9.410941 9.796377 28 H 8.368755 10.592195 11.275085 10.080471 11.417388 29 H 9.207009 10.721990 11.039276 10.625776 11.472830 30 N 5.618566 7.562502 8.051238 7.412532 8.468564 16 17 18 19 20 16 O 0.000000 17 H 0.971216 0.000000 18 O 2.577782 1.921278 0.000000 19 H 4.031458 3.330974 1.456360 0.000000 20 C 5.866279 5.306501 3.389336 2.097895 0.000000 21 C 5.937421 5.099626 3.446180 2.122813 2.346634 22 C 7.238621 6.645024 4.728510 3.353545 1.385080 23 H 5.467989 5.069587 3.232304 2.310387 1.085628 24 C 7.296795 6.475354 4.769825 3.369441 2.753535 25 H 5.632068 4.715652 3.366955 2.377064 3.295642 26 C 7.865861 7.146520 5.292662 3.836995 2.391534 27 H 7.932260 7.425449 5.514445 4.231812 2.139671 28 H 8.027370 7.152476 5.578036 4.254577 3.835831 29 H 8.949918 8.228823 6.376990 4.921412 3.378977 30 N 5.136716 4.425264 2.562408 1.106199 1.340429 21 22 23 24 25 21 C 0.000000 22 C 2.750573 0.000000 23 H 3.284930 2.196652 0.000000 24 C 1.383244 2.411072 3.834646 0.000000 25 H 1.082982 3.831251 4.112492 2.174226 0.000000 26 C 2.389753 1.392699 3.410616 1.394477 3.396449 27 H 3.832870 1.082651 2.546498 3.402282 4.912763 28 H 2.139313 3.402122 4.915750 1.082645 2.515661 29 H 3.376371 2.152777 4.327607 2.152738 4.307728 30 N 1.340345 2.362251 2.048137 2.362857 2.064527 26 27 28 29 30 26 C 0.000000 27 H 2.164171 0.000000 28 H 2.165963 4.314617 0.000000 29 H 1.084428 2.502358 2.501906 0.000000 30 N 2.730954 3.338013 3.338940 3.815382 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254621 0.632192 -0.752630 2 8 0 0.031369 -0.426732 -1.328383 3 6 0 -1.680771 1.213708 -0.893339 4 1 0 -1.896197 1.266684 -1.967418 5 6 0 -2.683520 0.278788 -0.238347 6 6 0 -3.320994 -0.714357 -0.984103 7 6 0 -2.954951 0.381827 1.127736 8 6 0 -4.209820 -1.598327 -0.374279 9 1 0 -3.120165 -0.798244 -2.048584 10 6 0 -3.844171 -0.499397 1.739577 11 1 0 -2.473434 1.163364 1.707393 12 6 0 -4.473607 -1.493703 0.990817 13 1 0 -4.701075 -2.364106 -0.966946 14 1 0 -4.047508 -0.407075 2.802271 15 1 0 -5.169173 -2.178292 1.466450 16 8 0 -1.736240 2.512703 -0.345288 17 1 0 -0.870633 2.640607 0.076169 18 8 0 0.531399 1.330562 -0.020763 19 1 0 1.848967 0.717288 0.073552 20 6 0 2.993461 -0.955455 -0.467953 21 6 0 3.837694 0.823556 0.808403 22 6 0 4.211795 -1.612080 -0.413636 23 1 0 2.108958 -1.322878 -0.979071 24 6 0 5.077830 0.217226 0.896665 25 1 0 3.611463 1.780240 1.262743 26 6 0 5.265154 -1.017880 0.276997 27 1 0 4.327886 -2.570054 -0.904494 28 1 0 5.878395 0.703934 1.439187 29 1 0 6.228218 -1.513120 0.333823 30 7 0 2.840171 0.230402 0.137850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0129033 0.1894270 0.1793699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27072 -19.25487 -19.23779 -14.54817 -10.40709 Alpha occ. eigenvalues -- -10.39213 -10.38568 -10.36358 -10.35200 -10.35118 Alpha occ. eigenvalues -- -10.35034 -10.31021 -10.30407 -10.30391 -10.30284 Alpha occ. eigenvalues -- -10.30198 -10.30065 -1.16604 -1.12624 -1.11952 Alpha occ. eigenvalues -- -1.06565 -0.95866 -0.95491 -0.91611 -0.86694 Alpha occ. eigenvalues -- -0.84427 -0.78572 -0.77936 -0.77541 -0.70192 Alpha occ. eigenvalues -- -0.69874 -0.68027 -0.64498 -0.61919 -0.60921 Alpha occ. eigenvalues -- -0.60710 -0.58860 -0.57306 -0.56254 -0.55919 Alpha occ. eigenvalues -- -0.55030 -0.54512 -0.52566 -0.51968 -0.50325 Alpha occ. eigenvalues -- -0.49976 -0.48903 -0.48073 -0.47488 -0.45828 Alpha occ. eigenvalues -- -0.44959 -0.43031 -0.41990 -0.41835 -0.38425 Alpha occ. eigenvalues -- -0.37619 -0.36849 -0.35474 -0.33581 -0.32790 Alpha occ. eigenvalues -- -0.31548 Alpha virt. eigenvalues -- -0.01448 0.01472 0.03827 0.04751 0.05105 Alpha virt. eigenvalues -- 0.05299 0.05715 0.05972 0.06121 0.06914 Alpha virt. eigenvalues -- 0.07376 0.07692 0.08716 0.09121 0.09645 Alpha virt. eigenvalues -- 0.09960 0.10823 0.11465 0.11495 0.11594 Alpha virt. eigenvalues -- 0.12541 0.13547 0.14039 0.14447 0.15279 Alpha virt. eigenvalues -- 0.15520 0.16122 0.16544 0.16631 0.17064 Alpha virt. eigenvalues -- 0.17241 0.17507 0.17931 0.18056 0.18482 Alpha virt. eigenvalues -- 0.18642 0.18961 0.19012 0.19116 0.19421 Alpha virt. eigenvalues -- 0.19907 0.20075 0.20646 0.20887 0.20987 Alpha virt. eigenvalues -- 0.21392 0.21921 0.22144 0.22548 0.22942 Alpha virt. eigenvalues -- 0.23193 0.23785 0.24228 0.24759 0.25030 Alpha virt. eigenvalues -- 0.25510 0.25641 0.25956 0.26469 0.27222 Alpha virt. eigenvalues -- 0.27531 0.27856 0.28263 0.28499 0.28755 Alpha virt. eigenvalues -- 0.29681 0.30349 0.30646 0.31167 0.31604 Alpha virt. eigenvalues -- 0.31859 0.32456 0.32773 0.33123 0.33404 Alpha virt. eigenvalues -- 0.33845 0.34225 0.34897 0.35388 0.35859 Alpha virt. eigenvalues -- 0.35990 0.36337 0.37181 0.37721 0.38245 Alpha virt. eigenvalues -- 0.38519 0.39054 0.39493 0.40099 0.40594 Alpha virt. eigenvalues -- 0.41175 0.41560 0.42109 0.42828 0.43435 Alpha virt. eigenvalues -- 0.43975 0.44082 0.44478 0.45021 0.45692 Alpha virt. eigenvalues -- 0.46387 0.46707 0.47423 0.48172 0.48567 Alpha virt. eigenvalues -- 0.49936 0.50322 0.51769 0.53832 0.54375 Alpha virt. eigenvalues -- 0.55349 0.59559 0.61420 0.62268 0.64644 Alpha virt. eigenvalues -- 0.66933 0.68390 0.72177 0.72714 0.73445 Alpha virt. eigenvalues -- 0.76134 0.76816 0.77253 0.78491 0.78705 Alpha virt. eigenvalues -- 0.79308 0.80423 0.80834 0.81775 0.81920 Alpha virt. eigenvalues -- 0.82762 0.83460 0.84048 0.85029 0.85523 Alpha virt. eigenvalues -- 0.86575 0.88313 0.88680 0.90560 0.90985 Alpha virt. eigenvalues -- 0.91638 0.93035 0.94666 0.96425 0.97507 Alpha virt. eigenvalues -- 0.98813 0.98936 1.03401 1.04504 1.04879 Alpha virt. eigenvalues -- 1.06025 1.06461 1.07808 1.09142 1.09626 Alpha virt. eigenvalues -- 1.09901 1.10087 1.11127 1.11732 1.12659 Alpha virt. eigenvalues -- 1.15158 1.16705 1.19111 1.20088 1.21052 Alpha virt. eigenvalues -- 1.21963 1.22820 1.23740 1.24261 1.25760 Alpha virt. eigenvalues -- 1.26588 1.26800 1.27641 1.28974 1.29797 Alpha virt. eigenvalues -- 1.32059 1.32480 1.33182 1.34202 1.35027 Alpha virt. eigenvalues -- 1.35596 1.37202 1.38099 1.40678 1.42060 Alpha virt. eigenvalues -- 1.42943 1.43179 1.43607 1.43934 1.45011 Alpha virt. eigenvalues -- 1.45757 1.46768 1.47453 1.48769 1.48904 Alpha virt. eigenvalues -- 1.51165 1.51691 1.52576 1.53485 1.55350 Alpha virt. eigenvalues -- 1.55503 1.57496 1.58638 1.59028 1.63884 Alpha virt. eigenvalues -- 1.64107 1.68136 1.73157 1.73869 1.75447 Alpha virt. eigenvalues -- 1.80905 1.85495 1.87154 1.89203 1.89733 Alpha virt. eigenvalues -- 1.90753 1.90906 1.93702 1.94163 1.95351 Alpha virt. eigenvalues -- 1.98331 1.98505 1.99922 2.01050 2.01988 Alpha virt. eigenvalues -- 2.02529 2.02612 2.03103 2.03773 2.04494 Alpha virt. eigenvalues -- 2.06899 2.07113 2.07558 2.07613 2.08928 Alpha virt. eigenvalues -- 2.10255 2.10505 2.11237 2.11401 2.13408 Alpha virt. eigenvalues -- 2.14542 2.18025 2.19021 2.21258 2.22920 Alpha virt. eigenvalues -- 2.25405 2.29459 2.30522 2.34263 2.34538 Alpha virt. eigenvalues -- 2.35519 2.37129 2.38930 2.40170 2.42941 Alpha virt. eigenvalues -- 2.44251 2.44492 2.45440 2.47721 2.48947 Alpha virt. eigenvalues -- 2.49614 2.50100 2.50826 2.52272 2.53271 Alpha virt. eigenvalues -- 2.53746 2.55652 2.56452 2.57302 2.60056 Alpha virt. eigenvalues -- 2.60515 2.61176 2.61488 2.62304 2.65007 Alpha virt. eigenvalues -- 2.65090 2.66414 2.66908 2.68174 2.69117 Alpha virt. eigenvalues -- 2.71924 2.72864 2.73525 2.74239 2.77957 Alpha virt. eigenvalues -- 2.79159 2.80179 2.80716 2.83040 2.84225 Alpha virt. eigenvalues -- 2.86164 2.87461 2.89435 2.91856 2.92971 Alpha virt. eigenvalues -- 2.96449 3.00474 3.06083 3.08264 3.09051 Alpha virt. eigenvalues -- 3.12149 3.15957 3.17600 3.21041 3.28876 Alpha virt. eigenvalues -- 3.30084 3.31378 3.33435 3.35866 3.36374 Alpha virt. eigenvalues -- 3.39936 3.41161 3.45305 3.46520 3.49555 Alpha virt. eigenvalues -- 3.54493 3.59948 3.64620 3.65695 3.71092 Alpha virt. eigenvalues -- 3.73207 4.01791 4.06246 4.38143 4.40352 Alpha virt. eigenvalues -- 4.41480 4.43576 4.45684 4.49407 4.52742 Alpha virt. eigenvalues -- 4.56107 4.57258 4.59185 4.60792 4.64315 Alpha virt. eigenvalues -- 4.66962 4.83124 4.91121 4.92859 4.98669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.798987 0.474880 -2.408382 0.098736 0.516480 -0.785691 2 O 0.474880 8.409300 -0.121566 0.015988 0.146801 -0.273066 3 C -2.408382 -0.121566 12.885398 0.514025 -4.892540 4.181831 4 H 0.098736 0.015988 0.514025 0.651934 -0.305315 -0.035618 5 C 0.516480 0.146801 -4.892540 -0.305315 21.763849 -9.200696 6 C -0.785691 -0.273066 4.181831 -0.035618 -9.200696 25.113850 7 C 0.114247 0.084613 -2.341654 -0.086977 -1.786485 -10.647179 8 C 0.274567 0.018690 -0.422495 0.077001 1.058285 -1.707853 9 H -0.004442 -0.009772 -0.057842 -0.022946 0.008110 0.345620 10 C 0.513397 0.027397 -1.174785 -0.003425 1.207636 -2.313927 11 H -0.043093 -0.001607 0.035793 -0.001059 -0.022377 0.058270 12 C -0.104144 -0.011837 0.088507 -0.027613 -2.212846 1.382005 13 H 0.000381 0.000388 -0.002059 0.003243 0.028490 -0.019430 14 H 0.004251 -0.000029 0.003888 0.000782 0.081604 0.066256 15 H -0.001434 -0.000134 -0.001399 -0.000946 0.020795 0.000453 16 O -0.210098 0.009786 0.437583 -0.092216 0.116420 -0.015538 17 H 0.049806 0.000821 -0.132402 0.014236 -0.006443 -0.093605 18 O 0.355477 -0.160389 -0.082702 0.011213 0.014815 -0.026225 19 H -0.122866 -0.037132 0.050300 -0.000158 -0.042380 0.035016 20 C 0.259738 -0.038999 -0.081739 0.003788 -0.009901 -0.010871 21 C 0.068464 0.022496 0.008515 -0.001132 0.015338 -0.002787 22 C -0.202478 0.039874 -0.128475 -0.000141 -0.014869 0.029180 23 H 0.013749 0.007469 0.007508 -0.000741 0.016820 -0.019625 24 C -0.021062 0.004472 -0.001270 0.000616 -0.001060 0.001415 25 H 0.008075 0.001227 0.007597 0.000064 0.000081 0.000493 26 C 0.015315 -0.007385 -0.005129 0.000089 0.000318 -0.004180 27 H -0.002883 0.000991 0.000123 0.000007 -0.000785 0.001203 28 H -0.000933 -0.000070 -0.000227 -0.000003 0.000017 0.000036 29 H -0.000224 -0.000083 -0.000168 0.000003 0.000001 -0.000060 30 N -0.070995 -0.013043 -0.009896 0.000982 -0.002115 -0.009983 7 8 9 10 11 12 1 C 0.114247 0.274567 -0.004442 0.513397 -0.043093 -0.104144 2 O 0.084613 0.018690 -0.009772 0.027397 -0.001607 -0.011837 3 C -2.341654 -0.422495 -0.057842 -1.174785 0.035793 0.088507 4 H -0.086977 0.077001 -0.022946 -0.003425 -0.001059 -0.027613 5 C -1.786485 1.058285 0.008110 1.207636 -0.022377 -2.212846 6 C -10.647179 -1.707853 0.345620 -2.313927 0.058270 1.382005 7 C 20.991412 -1.296046 -0.017897 -1.375271 0.380859 1.534416 8 C -1.296046 7.334517 0.002353 1.272258 -0.009777 -0.466547 9 H -0.017897 0.002353 0.593112 0.005890 -0.001749 0.006324 10 C -1.375271 1.272258 0.005890 8.600329 -0.150036 -0.580742 11 H 0.380859 -0.009777 -0.001749 -0.150036 0.595419 0.013660 12 C 1.534416 -0.466547 0.006324 -0.580742 0.013660 6.159977 13 H 0.033472 0.284965 -0.010705 -0.009506 0.002086 -0.014958 14 H -0.082614 -0.012394 0.001454 0.304665 -0.013880 -0.065260 15 H -0.002741 -0.002885 -0.002734 -0.014399 -0.003122 0.309878 16 O -0.200020 0.006914 0.005396 0.056113 0.009989 -0.019994 17 H 0.095158 0.012732 -0.002082 0.027398 -0.009308 -0.004635 18 O -0.026036 0.005307 -0.002614 -0.022685 -0.005659 -0.001758 19 H -0.019907 -0.006002 0.000724 -0.016560 0.000024 0.003853 20 C 0.017649 0.001713 -0.000563 0.006467 -0.001022 -0.000373 21 C -0.003829 0.000771 -0.000085 0.003092 0.000029 -0.000736 22 C -0.018849 -0.002980 0.000693 0.000377 -0.000883 0.000962 23 H 0.007755 0.001538 -0.000777 0.003036 0.000161 -0.001015 24 C 0.000143 -0.000085 -0.000028 -0.000700 0.000200 0.000069 25 H -0.001673 -0.000017 0.000009 -0.000022 -0.000003 -0.000079 26 C 0.004188 0.000226 -0.000015 0.000822 -0.000069 -0.000116 27 H -0.000596 -0.000092 0.000029 -0.000161 0.000006 0.000057 28 H 0.000005 -0.000003 0.000000 -0.000026 0.000004 0.000005 29 H 0.000049 0.000001 -0.000001 0.000013 -0.000002 -0.000003 30 N 0.013394 0.001017 -0.000169 0.000058 -0.000007 -0.000343 13 14 15 16 17 18 1 C 0.000381 0.004251 -0.001434 -0.210098 0.049806 0.355477 2 O 0.000388 -0.000029 -0.000134 0.009786 0.000821 -0.160389 3 C -0.002059 0.003888 -0.001399 0.437583 -0.132402 -0.082702 4 H 0.003243 0.000782 -0.000946 -0.092216 0.014236 0.011213 5 C 0.028490 0.081604 0.020795 0.116420 -0.006443 0.014815 6 C -0.019430 0.066256 0.000453 -0.015538 -0.093605 -0.026225 7 C 0.033472 -0.082614 -0.002741 -0.200020 0.095158 -0.026036 8 C 0.284965 -0.012394 -0.002885 0.006914 0.012732 0.005307 9 H -0.010705 0.001454 -0.002734 0.005396 -0.002082 -0.002614 10 C -0.009506 0.304665 -0.014399 0.056113 0.027398 -0.022685 11 H 0.002086 -0.013880 -0.003122 0.009989 -0.009308 -0.005659 12 C -0.014958 -0.065260 0.309878 -0.019994 -0.004635 -0.001758 13 H 0.570994 -0.003548 -0.008260 0.000173 0.000000 0.000021 14 H -0.003548 0.578309 -0.008805 0.001228 0.000300 0.000116 15 H -0.008260 -0.008805 0.569981 -0.000403 0.000018 -0.000016 16 O 0.000173 0.001228 -0.000403 8.147678 0.232609 -0.023753 17 H 0.000000 0.000300 0.000018 0.232609 0.358001 0.041450 18 O 0.000021 0.000116 -0.000016 -0.023753 0.041450 8.472315 19 H -0.000112 -0.000284 0.000018 0.012050 -0.013848 0.108908 20 C 0.000012 0.000077 -0.000026 -0.002415 0.003543 -0.068306 21 C 0.000013 0.000092 -0.000004 -0.000865 0.002211 -0.023120 22 C -0.000115 0.000061 0.000007 -0.000181 0.000736 -0.001129 23 H 0.000067 -0.000029 0.000005 -0.000415 0.001140 -0.001863 24 C -0.000004 -0.000008 0.000002 -0.000519 0.000021 0.018844 25 H 0.000001 0.000019 -0.000001 -0.000418 -0.000608 0.000414 26 C 0.000006 0.000009 -0.000003 0.000095 0.000673 -0.007533 27 H -0.000004 0.000001 0.000001 -0.000002 -0.000067 0.000778 28 H 0.000000 -0.000001 0.000000 0.000008 0.000001 0.000543 29 H 0.000000 0.000000 0.000000 0.000001 0.000010 -0.000132 30 N 0.000012 -0.000031 -0.000002 0.002161 0.000061 0.057665 19 20 21 22 23 24 1 C -0.122866 0.259738 0.068464 -0.202478 0.013749 -0.021062 2 O -0.037132 -0.038999 0.022496 0.039874 0.007469 0.004472 3 C 0.050300 -0.081739 0.008515 -0.128475 0.007508 -0.001270 4 H -0.000158 0.003788 -0.001132 -0.000141 -0.000741 0.000616 5 C -0.042380 -0.009901 0.015338 -0.014869 0.016820 -0.001060 6 C 0.035016 -0.010871 -0.002787 0.029180 -0.019625 0.001415 7 C -0.019907 0.017649 -0.003829 -0.018849 0.007755 0.000143 8 C -0.006002 0.001713 0.000771 -0.002980 0.001538 -0.000085 9 H 0.000724 -0.000563 -0.000085 0.000693 -0.000777 -0.000028 10 C -0.016560 0.006467 0.003092 0.000377 0.003036 -0.000700 11 H 0.000024 -0.001022 0.000029 -0.000883 0.000161 0.000200 12 C 0.003853 -0.000373 -0.000736 0.000962 -0.001015 0.000069 13 H -0.000112 0.000012 0.000013 -0.000115 0.000067 -0.000004 14 H -0.000284 0.000077 0.000092 0.000061 -0.000029 -0.000008 15 H 0.000018 -0.000026 -0.000004 0.000007 0.000005 0.000002 16 O 0.012050 -0.002415 -0.000865 -0.000181 -0.000415 -0.000519 17 H -0.013848 0.003543 0.002211 0.000736 0.001140 0.000021 18 O 0.108908 -0.068306 -0.023120 -0.001129 -0.001863 0.018844 19 H 0.436990 -0.145169 -0.104732 0.081134 -0.042150 -0.019124 20 C -0.145169 9.508688 -0.087806 -3.655287 0.389319 -0.561526 21 C -0.104732 -0.087806 5.683800 -0.318517 0.002411 0.039109 22 C 0.081134 -3.655287 -0.318517 9.065282 -0.044347 0.633425 23 H -0.042150 0.389319 0.002411 -0.044347 0.524738 0.030167 24 C -0.019124 -0.561526 0.039109 0.633425 0.030167 5.386204 25 H -0.021139 0.043109 0.426503 -0.043129 -0.000824 -0.079621 26 C -0.063136 0.514607 0.394705 -0.098883 -0.003931 -0.010028 27 H 0.004729 -0.057519 0.006227 0.357635 -0.011104 0.005314 28 H 0.003495 0.014190 -0.036701 -0.001163 0.001258 0.335090 29 H 0.001538 0.016674 0.008467 -0.044004 -0.001348 -0.005645 30 N 0.199462 0.142928 0.156179 0.214549 -0.066151 0.058403 25 26 27 28 29 30 1 C 0.008075 0.015315 -0.002883 -0.000933 -0.000224 -0.070995 2 O 0.001227 -0.007385 0.000991 -0.000070 -0.000083 -0.013043 3 C 0.007597 -0.005129 0.000123 -0.000227 -0.000168 -0.009896 4 H 0.000064 0.000089 0.000007 -0.000003 0.000003 0.000982 5 C 0.000081 0.000318 -0.000785 0.000017 0.000001 -0.002115 6 C 0.000493 -0.004180 0.001203 0.000036 -0.000060 -0.009983 7 C -0.001673 0.004188 -0.000596 0.000005 0.000049 0.013394 8 C -0.000017 0.000226 -0.000092 -0.000003 0.000001 0.001017 9 H 0.000009 -0.000015 0.000029 0.000000 -0.000001 -0.000169 10 C -0.000022 0.000822 -0.000161 -0.000026 0.000013 0.000058 11 H -0.000003 -0.000069 0.000006 0.000004 -0.000002 -0.000007 12 C -0.000079 -0.000116 0.000057 0.000005 -0.000003 -0.000343 13 H 0.000001 0.000006 -0.000004 0.000000 0.000000 0.000012 14 H 0.000019 0.000009 0.000001 -0.000001 0.000000 -0.000031 15 H -0.000001 -0.000003 0.000001 0.000000 0.000000 -0.000002 16 O -0.000418 0.000095 -0.000002 0.000008 0.000001 0.002161 17 H -0.000608 0.000673 -0.000067 0.000001 0.000010 0.000061 18 O 0.000414 -0.007533 0.000778 0.000543 -0.000132 0.057665 19 H -0.021139 -0.063136 0.004729 0.003495 0.001538 0.199462 20 C 0.043109 0.514607 -0.057519 0.014190 0.016674 0.142928 21 C 0.426503 0.394705 0.006227 -0.036701 0.008467 0.156179 22 C -0.043129 -0.098883 0.357635 -0.001163 -0.044004 0.214549 23 H -0.000824 -0.003931 -0.011104 0.001258 -0.001348 -0.066151 24 C -0.079621 -0.010028 0.005314 0.335090 -0.005645 0.058403 25 H 0.530494 0.059137 0.000494 -0.013377 -0.002238 -0.084114 26 C 0.059137 5.668986 -0.027352 -0.033726 0.340560 -0.184857 27 H 0.000494 -0.027352 0.512244 -0.002105 -0.010899 0.011433 28 H -0.013377 -0.033726 -0.002105 0.515512 -0.009019 0.013435 29 H -0.002238 0.340560 -0.010899 -0.009019 0.522784 0.002613 30 N -0.084114 -0.184857 0.011433 0.013435 0.002613 6.612169 Mulliken atomic charges: 1 1 C 0.412176 2 O -0.590081 3 C -0.356337 4 H 0.185585 5 C -0.498049 6 C -0.049295 7 C 0.630414 8 C -0.425677 9 H 0.164706 10 C -0.366701 11 H 0.167157 12 C 0.013283 13 H 0.144377 14 H 0.143769 15 H 0.146156 16 O -0.471369 17 H 0.422072 18 O -0.633945 19 H 0.716458 20 C -0.200977 21 C -0.258106 22 C 0.151514 23 H 0.187178 24 C 0.187186 25 H 0.169547 26 C -0.553391 27 H 0.212298 28 H 0.213756 29 H 0.181109 30 N -0.044813 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.412176 2 O -0.590081 3 C -0.170752 5 C -0.498049 6 C 0.115411 7 C 0.797570 8 C -0.281301 10 C -0.222932 12 C 0.159439 16 O -0.049296 18 O -0.633945 20 C -0.013799 21 C -0.088559 22 C 0.363812 24 C 0.400942 26 C -0.372282 30 N 0.671645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5989.0503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.7923 Y= -3.0517 Z= 2.9037 Tot= 13.4680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2102 YY= -100.2365 ZZ= -95.9283 XY= 4.3264 XZ= 5.0897 YZ= 4.6718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.5815 YY= -18.4448 ZZ= -14.1367 XY= 4.3264 XZ= 5.0897 YZ= 4.6718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 321.1884 YYY= -19.7503 ZZZ= 4.9010 XYY= 49.7082 XXY= -68.6483 XXZ= 40.5932 XZZ= -5.7405 YZZ= 9.3879 YYZ= 2.4711 XYZ= 14.8486 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5274.5433 YYYY= -959.4916 ZZZZ= -564.8558 XXXY= -8.2339 XXXZ= 188.1424 YYYX= 29.7035 YYYZ= 50.6566 ZZZX= -3.2684 ZZZY= 4.0776 XXYY= -1126.3232 XXZZ= -1126.2352 YYZZ= -242.8778 XXYZ= 70.3349 YYXZ= -7.6986 ZZXY= 18.3554 N-N= 1.099029446604D+03 E-N=-4.023550160321D+03 KE= 7.762927328118D+02 1\1\GINC-NODE013\FOpt\RwB97XD\6-31++G(d,p)\C13H13N1O3\APB46\22-May-201 3\0\\# opt freq rwb97xd/6-31++g(d,p) scrf=(cpcm,solvent=chloroform)\\A B24\\0,1\C,-0.2540867902,0.6316505827,-0.7532615676\O,0.0322583052,-0. 427356923,-1.3286845771\C,-1.680375919,1.2127430289,-0.8943083745\H,-1 .8956847592,1.2653617064,-1.9684280424\C,-2.6829541148,0.2777351441,-0 .2391785427\C,-3.3200686869,-0.7157891171,-0.9847370943\C,-2.954581108 5,0.3810814481,1.1268414189\C,-4.208732423,-1.5998278826,-0.3747756971 \H,-3.1190865958,-0.7999175971,-2.0491693819\C,-3.843639605,-0.5002111 632,1.7388190834\H,-2.4733459084,1.1629096816,1.7063407471\C,-4.472715 6356,-1.4948946521,0.9902586757\H,-4.6997083746,-2.365903909,-0.967290 3737\H,-4.047131572,-0.4076480515,2.8014625578\H,-5.1681559023,-2.1795 386011,1.4659959987\O,-1.7362624112,2.5118751267,-0.3466258466\H,-0.87 07419739,2.6401302015,0.0749025595\O,0.5316548404,1.3304352488,-0.0214 924943\H,1.849376326,0.71754249,0.0731554797\C,2.9943872129,-0.9550425 191,-0.4677431455\C,3.8379841893,0.8245501321,0.8082211122\C,4.2128913 722,-1.6113251403,-0.4130936942\H,2.1100456949,-1.3228465576,-0.978867 0808\C,5.0782723497,0.2185787634,0.8968051881\H,3.6114390935,1.7812996 389,1.2622674362\C,5.266004679,-1.0166492767,0.2775034899\H,4.32930069 14,-2.5694044547,-0.9036703525\H,5.8786399023,0.7056536758,1.439289358 5\H,6.2291950543,-1.511614108,0.3345858256\N,2.8407030694,0.2309410842 ,0.1377113338\\Version=EM64L-G09RevA.02\State=1-A\HF=-783.4533657\RMSD =6.985e-09\RMSF=1.943e-05\Dipole=5.0330635,-1.1989725,1.1433555\Quadru pole=24.2208829,-13.7096186,-10.5112644,3.2274393,3.7865062,3.475664\P G=C01 [X(C13H13N1O3)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 8 hours 48 minutes 9.6 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 18:34:20 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=7,74=-58,116=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---- AB24 ---- Redundant internal coordinates taken from checkpoint file: AB24.chk Charge = 0 Multiplicity = 1 C,0,-0.2540867902,0.6316505827,-0.7532615676 O,0,0.0322583052,-0.427356923,-1.3286845771 C,0,-1.680375919,1.2127430289,-0.8943083745 H,0,-1.8956847592,1.2653617064,-1.9684280424 C,0,-2.6829541148,0.2777351441,-0.2391785427 C,0,-3.3200686869,-0.7157891171,-0.9847370943 C,0,-2.9545811085,0.3810814481,1.1268414189 C,0,-4.208732423,-1.5998278826,-0.3747756971 H,0,-3.1190865958,-0.7999175971,-2.0491693819 C,0,-3.843639605,-0.5002111632,1.7388190834 H,0,-2.4733459084,1.1629096816,1.7063407471 C,0,-4.4727156356,-1.4948946521,0.9902586757 H,0,-4.6997083746,-2.365903909,-0.9672903737 H,0,-4.047131572,-0.4076480515,2.8014625578 H,0,-5.1681559023,-2.1795386011,1.4659959987 O,0,-1.7362624112,2.5118751267,-0.3466258466 H,0,-0.8707419739,2.6401302015,0.0749025595 O,0,0.5316548404,1.3304352488,-0.0214924943 H,0,1.849376326,0.71754249,0.0731554797 C,0,2.9943872129,-0.9550425191,-0.4677431455 C,0,3.8379841893,0.8245501321,0.8082211122 C,0,4.2128913722,-1.6113251403,-0.4130936942 H,0,2.1100456949,-1.3228465576,-0.9788670808 C,0,5.0782723497,0.2185787634,0.8968051881 H,0,3.6114390935,1.7812996389,1.2622674362 C,0,5.266004679,-1.0166492767,0.2775034899 H,0,4.3293006914,-2.5694044547,-0.9036703525 H,0,5.8786399023,0.7056536758,1.4392893585 H,0,6.2291950543,-1.511614108,0.3345858256 N,0,2.8407030694,0.2309410842,0.1377113338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2388 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5466 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.2811 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5194 calculate D2E/DX2 analytically ! ! R6 R(3,16) 1.411 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.396 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3966 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.394 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0865 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3934 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0857 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3948 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9712 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4564 calculate D2E/DX2 analytically ! ! R20 R(19,30) 1.1062 calculate D2E/DX2 analytically ! ! R21 R(20,22) 1.3851 calculate D2E/DX2 analytically ! ! R22 R(20,23) 1.0856 calculate D2E/DX2 analytically ! ! R23 R(20,30) 1.3404 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.3832 calculate D2E/DX2 analytically ! ! R25 R(21,25) 1.083 calculate D2E/DX2 analytically ! ! R26 R(21,30) 1.3403 calculate D2E/DX2 analytically ! ! R27 R(22,26) 1.3927 calculate D2E/DX2 analytically ! ! R28 R(22,27) 1.0827 calculate D2E/DX2 analytically ! ! R29 R(24,26) 1.3945 calculate D2E/DX2 analytically ! ! R30 R(24,28) 1.0826 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4729 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 126.1469 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 114.3801 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 106.7618 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.7546 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 110.3087 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 108.7999 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 109.1597 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 111.907 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.5854 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 120.3004 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.0958 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 120.5691 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.5971 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 119.8337 calculate D2E/DX2 analytically ! ! A16 A(5,7,10) 120.4555 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 119.2859 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 120.2555 calculate D2E/DX2 analytically ! ! A19 A(6,8,12) 120.0891 calculate D2E/DX2 analytically ! ! A20 A(6,8,13) 119.7954 calculate D2E/DX2 analytically ! ! A21 A(12,8,13) 120.1142 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 120.2051 calculate D2E/DX2 analytically ! ! A23 A(7,10,14) 119.6985 calculate D2E/DX2 analytically ! ! A24 A(12,10,14) 120.0962 calculate D2E/DX2 analytically ! ! A25 A(8,12,10) 119.5841 calculate D2E/DX2 analytically ! ! A26 A(8,12,15) 120.1868 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 120.2282 calculate D2E/DX2 analytically ! ! A28 A(3,16,17) 104.7595 calculate D2E/DX2 analytically ! ! A29 A(1,18,19) 111.2553 calculate D2E/DX2 analytically ! ! A30 A(22,20,23) 125.0767 calculate D2E/DX2 analytically ! ! A31 A(22,20,30) 120.1504 calculate D2E/DX2 analytically ! ! A32 A(23,20,30) 114.7728 calculate D2E/DX2 analytically ! ! A33 A(24,21,25) 123.2118 calculate D2E/DX2 analytically ! ! A34 A(24,21,30) 120.3428 calculate D2E/DX2 analytically ! ! A35 A(25,21,30) 116.4454 calculate D2E/DX2 analytically ! ! A36 A(20,22,26) 118.847 calculate D2E/DX2 analytically ! ! A37 A(20,22,27) 119.7368 calculate D2E/DX2 analytically ! ! A38 A(26,22,27) 121.4162 calculate D2E/DX2 analytically ! ! A39 A(21,24,26) 118.7065 calculate D2E/DX2 analytically ! ! A40 A(21,24,28) 119.8591 calculate D2E/DX2 analytically ! ! A41 A(26,24,28) 121.4345 calculate D2E/DX2 analytically ! ! A42 A(22,26,24) 119.7789 calculate D2E/DX2 analytically ! ! A43 A(22,26,29) 120.1879 calculate D2E/DX2 analytically ! ! A44 A(24,26,29) 120.0333 calculate D2E/DX2 analytically ! ! A45 A(19,30,20) 117.7483 calculate D2E/DX2 analytically ! ! A46 A(19,30,21) 120.0768 calculate D2E/DX2 analytically ! ! A47 A(20,30,21) 122.1744 calculate D2E/DX2 analytically ! ! A48 L(18,19,30,20,-1) 178.7851 calculate D2E/DX2 analytically ! ! A49 L(18,19,30,20,-2) 180.5642 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -52.2434 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 65.517 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) -170.7299 calculate D2E/DX2 analytically ! ! D4 D(18,1,3,4) 127.8071 calculate D2E/DX2 analytically ! ! D5 D(18,1,3,5) -114.4326 calculate D2E/DX2 analytically ! ! D6 D(18,1,3,16) 9.3206 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,19) -0.3925 calculate D2E/DX2 analytically ! ! D8 D(3,1,18,19) 179.5531 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -92.1371 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 86.2912 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 24.3471 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -157.2245 calculate D2E/DX2 analytically ! ! D13 D(16,3,5,6) 145.0496 calculate D2E/DX2 analytically ! ! D14 D(16,3,5,7) -36.5221 calculate D2E/DX2 analytically ! ! D15 D(1,3,16,17) -6.9367 calculate D2E/DX2 analytically ! ! D16 D(4,3,16,17) -123.9454 calculate D2E/DX2 analytically ! ! D17 D(5,3,16,17) 115.5614 calculate D2E/DX2 analytically ! ! D18 D(3,5,6,8) 178.0102 calculate D2E/DX2 analytically ! ! D19 D(3,5,6,9) -1.902 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,8) -0.4369 calculate D2E/DX2 analytically ! ! D21 D(7,5,6,9) 179.6509 calculate D2E/DX2 analytically ! ! D22 D(3,5,7,10) -178.0928 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,11) 2.5493 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,10) 0.3588 calculate D2E/DX2 analytically ! ! D25 D(6,5,7,11) -178.9991 calculate D2E/DX2 analytically ! ! D26 D(5,6,8,12) 0.224 calculate D2E/DX2 analytically ! ! D27 D(5,6,8,13) 179.8084 calculate D2E/DX2 analytically ! ! D28 D(9,6,8,12) -179.864 calculate D2E/DX2 analytically ! ! D29 D(9,6,8,13) -0.2796 calculate D2E/DX2 analytically ! ! D30 D(5,7,10,12) -0.0683 calculate D2E/DX2 analytically ! ! D31 D(5,7,10,14) -179.8965 calculate D2E/DX2 analytically ! ! D32 D(11,7,10,12) 179.2834 calculate D2E/DX2 analytically ! ! D33 D(11,7,10,14) -0.5448 calculate D2E/DX2 analytically ! ! D34 D(6,8,12,10) 0.0716 calculate D2E/DX2 analytically ! ! D35 D(6,8,12,15) 179.7069 calculate D2E/DX2 analytically ! ! D36 D(13,8,12,10) -179.5114 calculate D2E/DX2 analytically ! ! D37 D(13,8,12,15) 0.1239 calculate D2E/DX2 analytically ! ! D38 D(7,10,12,8) -0.1489 calculate D2E/DX2 analytically ! ! D39 D(7,10,12,15) -179.7841 calculate D2E/DX2 analytically ! ! D40 D(14,10,12,8) 179.6786 calculate D2E/DX2 analytically ! ! D41 D(14,10,12,15) 0.0434 calculate D2E/DX2 analytically ! ! D42 D(1,18,30,20) -3.3612 calculate D2E/DX2 analytically ! ! D43 D(1,18,30,21) 177.0665 calculate D2E/DX2 analytically ! ! D44 D(23,20,22,26) 179.7809 calculate D2E/DX2 analytically ! ! D45 D(23,20,22,27) -0.2192 calculate D2E/DX2 analytically ! ! D46 D(30,20,22,26) -0.0608 calculate D2E/DX2 analytically ! ! D47 D(30,20,22,27) 179.9391 calculate D2E/DX2 analytically ! ! D48 D(22,20,30,19) -179.6975 calculate D2E/DX2 analytically ! ! D49 D(22,20,30,21) 0.0781 calculate D2E/DX2 analytically ! ! D50 D(23,20,30,19) 0.4452 calculate D2E/DX2 analytically ! ! D51 D(23,20,30,21) -179.7792 calculate D2E/DX2 analytically ! ! D52 D(25,21,24,26) 179.889 calculate D2E/DX2 analytically ! ! D53 D(25,21,24,28) -0.1389 calculate D2E/DX2 analytically ! ! D54 D(30,21,24,26) -0.0514 calculate D2E/DX2 analytically ! ! D55 D(30,21,24,28) 179.9207 calculate D2E/DX2 analytically ! ! D56 D(24,21,30,19) 179.7497 calculate D2E/DX2 analytically ! ! D57 D(24,21,30,20) -0.0208 calculate D2E/DX2 analytically ! ! D58 D(25,21,30,19) -0.1946 calculate D2E/DX2 analytically ! ! D59 D(25,21,30,20) -179.9652 calculate D2E/DX2 analytically ! ! D60 D(20,22,26,24) -0.0107 calculate D2E/DX2 analytically ! ! D61 D(20,22,26,29) 179.9641 calculate D2E/DX2 analytically ! ! D62 D(27,22,26,24) 179.9893 calculate D2E/DX2 analytically ! ! D63 D(27,22,26,29) -0.0359 calculate D2E/DX2 analytically ! ! D64 D(21,24,26,22) 0.0657 calculate D2E/DX2 analytically ! ! D65 D(21,24,26,29) -179.9091 calculate D2E/DX2 analytically ! ! D66 D(28,24,26,22) -179.9059 calculate D2E/DX2 analytically ! ! D67 D(28,24,26,29) 0.1193 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254087 0.631651 -0.753262 2 8 0 0.032258 -0.427357 -1.328685 3 6 0 -1.680376 1.212743 -0.894308 4 1 0 -1.895685 1.265362 -1.968428 5 6 0 -2.682954 0.277735 -0.239179 6 6 0 -3.320069 -0.715789 -0.984737 7 6 0 -2.954581 0.381081 1.126841 8 6 0 -4.208732 -1.599828 -0.374776 9 1 0 -3.119087 -0.799918 -2.049169 10 6 0 -3.843640 -0.500211 1.738819 11 1 0 -2.473346 1.162910 1.706341 12 6 0 -4.472716 -1.494895 0.990259 13 1 0 -4.699708 -2.365904 -0.967290 14 1 0 -4.047132 -0.407648 2.801463 15 1 0 -5.168156 -2.179539 1.465996 16 8 0 -1.736262 2.511875 -0.346626 17 1 0 -0.870742 2.640130 0.074903 18 8 0 0.531655 1.330435 -0.021492 19 1 0 1.849376 0.717542 0.073155 20 6 0 2.994387 -0.955043 -0.467743 21 6 0 3.837984 0.824550 0.808221 22 6 0 4.212891 -1.611325 -0.413094 23 1 0 2.110046 -1.322847 -0.978867 24 6 0 5.078272 0.218579 0.896805 25 1 0 3.611439 1.781300 1.262267 26 6 0 5.266005 -1.016649 0.277503 27 1 0 4.329301 -2.569404 -0.903670 28 1 0 5.878640 0.705654 1.439289 29 1 0 6.229195 -1.511614 0.334586 30 7 0 2.840703 0.230941 0.137711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238791 0.000000 3 C 1.546565 2.410752 0.000000 4 H 2.138472 2.644151 1.096750 0.000000 5 C 2.507775 3.009411 1.519407 2.141379 0.000000 6 C 3.356996 3.382246 2.532984 2.630870 1.396017 7 C 3.300037 3.950239 2.529883 3.388791 1.396593 8 C 4.556530 4.502292 3.817467 4.012384 2.423144 9 H 3.454995 3.254055 2.730274 2.401793 2.151189 10 C 4.514030 4.943427 3.814090 4.544827 2.421749 11 H 3.355144 4.244806 2.719313 3.721305 2.147677 12 C 5.035761 5.178023 4.322043 4.797284 2.803030 13 H 5.366069 5.126410 4.682778 4.695840 3.403861 14 H 5.301263 5.805164 4.678239 5.493591 3.402386 15 H 6.080786 6.158302 5.407700 5.862736 3.888707 16 O 2.428465 3.568079 1.410966 2.051695 2.428817 17 H 2.258342 3.492126 1.905862 2.667526 2.993939 18 O 1.281084 2.246771 2.380911 3.112358 3.389583 19 H 2.261614 2.564735 3.693286 4.300425 4.564318 20 C 3.626527 3.129518 5.170557 5.576294 5.814137 21 C 4.384117 4.540615 5.788057 6.385848 6.627118 22 C 5.010045 4.440471 6.552673 6.928860 7.152026 23 H 3.075724 2.289427 4.561103 4.870722 5.107039 24 C 5.597089 5.552684 7.062278 7.611924 7.844144 25 H 4.508474 4.939811 5.742594 6.405622 6.643375 26 C 5.852416 5.506288 7.388879 7.844844 8.070213 27 H 5.592568 4.820122 7.100770 7.388476 7.597333 28 H 6.513301 6.567006 7.927265 8.506817 8.735059 29 H 6.914473 6.507235 8.455390 8.889833 9.108094 30 N 3.245324 3.235898 4.740164 5.285756 5.536698 6 7 8 9 10 6 C 0.000000 7 C 2.407378 0.000000 8 C 1.394023 2.784197 0.000000 9 H 1.086502 3.392472 2.151924 0.000000 10 C 2.781791 1.393420 2.410339 3.868289 0.000000 11 H 3.389447 1.085662 3.869797 4.286435 2.155164 12 C 2.415825 2.417162 1.394280 3.399033 1.394803 13 H 2.150951 3.869985 1.085819 2.474094 3.396571 14 H 3.867671 2.149446 3.396454 4.954167 1.085904 15 H 3.400600 3.401722 2.155226 4.296327 2.156135 16 O 3.651499 2.862811 4.797916 3.972257 4.226439 17 H 4.287684 3.248425 5.414946 4.626085 4.633409 18 O 4.466615 3.791277 5.584131 4.688048 5.058969 19 H 5.467791 4.929652 6.501656 5.611824 6.055393 20 C 6.340101 6.302234 7.232518 6.316608 7.199611 21 C 7.538240 6.814479 8.486857 7.694440 7.850373 22 C 7.607513 7.596956 8.421719 7.555993 8.412669 23 H 5.463945 5.743503 6.353629 5.363099 6.596129 24 C 8.657100 8.037789 9.548402 8.769994 8.990337 25 H 7.702615 6.715026 8.675657 7.932734 7.810928 26 C 8.683572 8.381710 9.515052 8.704604 9.240550 27 H 7.871170 8.116852 8.609171 7.740912 8.835229 28 H 9.618349 8.844703 10.505292 9.767045 9.801354 29 H 9.672765 9.410192 10.462376 9.673633 10.220411 30 N 6.333348 5.881007 7.301294 6.431501 6.912204 11 12 13 14 15 11 H 0.000000 12 C 3.402084 0.000000 13 H 4.955554 2.154572 0.000000 14 H 2.478456 2.154921 4.296990 0.000000 15 H 4.300201 1.085680 2.484966 2.485913 0.000000 16 O 2.564697 5.032856 5.741077 4.875879 6.088748 17 H 2.722519 5.559723 6.388077 5.178082 6.605461 18 O 3.470375 5.835225 6.474922 5.652901 6.857141 19 H 4.642367 6.760533 7.313049 6.593824 7.718733 20 C 6.253676 7.627243 7.838315 7.782694 8.477373 21 C 6.383885 8.630220 9.285668 8.225957 9.516710 22 C 7.542821 8.799018 8.961638 8.944842 9.584252 23 H 5.864879 6.873122 6.889184 7.282809 7.725509 24 C 7.653368 9.703922 10.284129 9.343066 10.538702 25 H 6.132228 8.727027 9.552246 8.112602 9.633848 26 C 8.166370 9.776472 10.133382 9.668286 10.565819 27 H 8.186472 9.067361 9.031526 9.410941 9.796377 28 H 8.368755 10.592195 11.275085 10.080471 11.417388 29 H 9.207009 10.721990 11.039276 10.625776 11.472830 30 N 5.618566 7.562502 8.051238 7.412532 8.468564 16 17 18 19 20 16 O 0.000000 17 H 0.971216 0.000000 18 O 2.577782 1.921278 0.000000 19 H 4.031458 3.330974 1.456360 0.000000 20 C 5.866279 5.306501 3.389336 2.097895 0.000000 21 C 5.937421 5.099626 3.446180 2.122813 2.346634 22 C 7.238621 6.645024 4.728510 3.353545 1.385080 23 H 5.467989 5.069587 3.232304 2.310387 1.085628 24 C 7.296795 6.475354 4.769825 3.369441 2.753535 25 H 5.632068 4.715652 3.366955 2.377064 3.295642 26 C 7.865861 7.146520 5.292662 3.836995 2.391534 27 H 7.932260 7.425449 5.514445 4.231812 2.139671 28 H 8.027370 7.152476 5.578036 4.254577 3.835831 29 H 8.949918 8.228823 6.376990 4.921412 3.378977 30 N 5.136716 4.425264 2.562408 1.106199 1.340429 21 22 23 24 25 21 C 0.000000 22 C 2.750573 0.000000 23 H 3.284930 2.196652 0.000000 24 C 1.383244 2.411072 3.834646 0.000000 25 H 1.082982 3.831251 4.112492 2.174226 0.000000 26 C 2.389753 1.392699 3.410616 1.394477 3.396449 27 H 3.832870 1.082651 2.546498 3.402282 4.912763 28 H 2.139313 3.402122 4.915750 1.082645 2.515661 29 H 3.376371 2.152777 4.327607 2.152738 4.307728 30 N 1.340345 2.362251 2.048137 2.362857 2.064527 26 27 28 29 30 26 C 0.000000 27 H 2.164171 0.000000 28 H 2.165963 4.314617 0.000000 29 H 1.084428 2.502358 2.501906 0.000000 30 N 2.730954 3.338013 3.338940 3.815382 0.000000 Stoichiometry C13H13NO3 Framework group C1[X(C13H13NO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254621 0.632192 -0.752630 2 8 0 0.031369 -0.426732 -1.328383 3 6 0 -1.680771 1.213708 -0.893339 4 1 0 -1.896197 1.266684 -1.967418 5 6 0 -2.683520 0.278788 -0.238347 6 6 0 -3.320994 -0.714357 -0.984103 7 6 0 -2.954951 0.381827 1.127736 8 6 0 -4.209820 -1.598327 -0.374279 9 1 0 -3.120165 -0.798244 -2.048584 10 6 0 -3.844171 -0.499397 1.739577 11 1 0 -2.473434 1.163364 1.707393 12 6 0 -4.473607 -1.493703 0.990817 13 1 0 -4.701075 -2.364106 -0.966946 14 1 0 -4.047508 -0.407075 2.802271 15 1 0 -5.169173 -2.178292 1.466450 16 8 0 -1.736240 2.512703 -0.345288 17 1 0 -0.870633 2.640607 0.076169 18 8 0 0.531399 1.330562 -0.020763 19 1 0 1.848967 0.717288 0.073552 20 6 0 2.993461 -0.955455 -0.467953 21 6 0 3.837694 0.823556 0.808403 22 6 0 4.211795 -1.612080 -0.413636 23 1 0 2.108958 -1.322878 -0.979071 24 6 0 5.077830 0.217226 0.896665 25 1 0 3.611463 1.780240 1.262743 26 6 0 5.265154 -1.017880 0.276997 27 1 0 4.327886 -2.570054 -0.904494 28 1 0 5.878395 0.703934 1.439187 29 1 0 6.228218 -1.513120 0.333823 30 7 0 2.840171 0.230402 0.137850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0129033 0.1894270 0.1793699 Standard basis: 6-31++G(d,p) (6D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 648 primitive gaussians, 401 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1099.0460569809 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1099.0294466040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Initial guess read from the checkpoint file: AB24.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.01377 SCF Done: E(RwB97XD) = -783.453365726 A.U. after 1 cycles Convg = 0.5527D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 401 NBasis= 401 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 401 NOA= 61 NOB= 61 NVA= 340 NVB= 340 **** Warning!!: The largest alpha MO coefficient is 0.17914947D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5. 90 vectors produced by pass 0 Test12= 2.23D-14 1.08D-09 XBig12= 7.96D+01 3.19D+00. AX will form 90 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 1 Test12= 2.23D-14 1.08D-09 XBig12= 9.43D+00 5.48D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 2 Test12= 2.23D-14 1.08D-09 XBig12= 2.20D-01 4.17D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 3 Test12= 2.23D-14 1.08D-09 XBig12= 2.01D-03 4.21D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 4 Test12= 2.23D-14 1.08D-09 XBig12= 1.72D-05 4.19D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 5 Test12= 2.23D-14 1.08D-09 XBig12= 1.36D-07 3.43D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 90 vectors produced by pass 6 Test12= 2.23D-14 1.08D-09 XBig12= 8.74D-10 2.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 47 vectors produced by pass 7 Test12= 2.23D-14 1.08D-09 XBig12= 9.73D-12 3.05D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 8 Test12= 2.23D-14 1.08D-09 XBig12= 1.11D-12 8.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 9 Test12= 2.23D-14 1.08D-09 XBig12= 1.21D-13 3.58D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 10 Test12= 2.23D-14 1.08D-09 XBig12= 9.51D-15 9.11D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 26 vectors produced by pass 11 Test12= 2.23D-14 1.08D-09 XBig12= 3.96D-15 5.82D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 26 vectors produced by pass 12 Test12= 2.23D-14 1.08D-09 XBig12= 2.79D-14 1.55D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 13 Test12= 2.23D-14 1.08D-09 XBig12= 3.11D-15 5.63D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 14 Test12= 2.23D-14 1.08D-09 XBig12= 3.31D-14 1.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 15 Test12= 2.23D-14 1.08D-09 XBig12= 8.35D-15 7.79D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 16 Test12= 2.23D-14 1.08D-09 XBig12= 1.86D-14 1.07D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 17 Test12= 2.23D-14 1.08D-09 XBig12= 2.23D-14 1.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 18 Test12= 2.23D-14 1.08D-09 XBig12= 1.79D-14 1.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 19 Test12= 2.23D-14 1.08D-09 XBig12= 9.48D-15 8.13D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 20 Test12= 2.23D-14 1.08D-09 XBig12= 1.20D-14 8.28D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 21 Test12= 2.23D-14 1.08D-09 XBig12= 1.91D-14 1.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 22 Test12= 2.23D-14 1.08D-09 XBig12= 1.47D-14 9.29D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 23 Test12= 2.23D-14 1.08D-09 XBig12= 5.27D-15 4.94D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 24 Test12= 2.23D-14 1.08D-09 XBig12= 3.13D-15 4.56D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 25 Test12= 2.23D-14 1.08D-09 XBig12= 2.27D-14 1.17D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 26 Test12= 2.23D-14 1.08D-09 XBig12= 1.35D-14 9.18D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 27 Test12= 2.23D-14 1.08D-09 XBig12= 7.69D-15 6.15D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 28 Test12= 2.23D-14 1.08D-09 XBig12= 1.43D-14 8.82D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 29 Test12= 2.23D-14 1.08D-09 XBig12= 4.46D-15 7.51D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 30 Test12= 2.23D-14 1.08D-09 XBig12= 5.90D-15 6.56D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 31 Test12= 2.23D-14 1.08D-09 XBig12= 8.19D-15 6.89D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 32 Test12= 2.23D-14 1.08D-09 XBig12= 1.14D-14 7.78D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 33 Test12= 2.23D-14 1.08D-09 XBig12= 6.13D-15 5.52D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 34 Test12= 2.23D-14 1.08D-09 XBig12= 3.89D-15 4.63D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 35 Test12= 2.23D-14 1.08D-09 XBig12= 5.09D-15 4.91D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 36 Test12= 2.23D-14 1.08D-09 XBig12= 6.13D-15 4.99D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 9 vectors produced by pass 37 Test12= 2.23D-14 1.08D-09 XBig12= 4.61D-15 5.47D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 38 Test12= 2.23D-14 1.08D-09 XBig12= 1.93D-15 3.11D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 39 Test12= 2.23D-14 1.08D-09 XBig12= 3.89D-15 4.00D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 40 Test12= 2.23D-14 1.08D-09 XBig12= 3.17D-15 3.53D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 41 Test12= 2.23D-14 1.08D-09 XBig12= 6.26D-15 6.83D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 7 vectors produced by pass 42 Test12= 2.23D-14 1.08D-09 XBig12= 2.42D-15 3.38D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 6 vectors produced by pass 43 Test12= 2.23D-14 1.08D-09 XBig12= 1.70D-15 2.62D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 1124 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 201.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.27072 -19.25487 -19.23779 -14.54817 -10.40709 Alpha occ. eigenvalues -- -10.39213 -10.38568 -10.36358 -10.35200 -10.35118 Alpha occ. eigenvalues -- -10.35034 -10.31021 -10.30407 -10.30391 -10.30284 Alpha occ. eigenvalues -- -10.30198 -10.30065 -1.16604 -1.12624 -1.11952 Alpha occ. eigenvalues -- -1.06565 -0.95866 -0.95491 -0.91611 -0.86694 Alpha occ. eigenvalues -- -0.84427 -0.78572 -0.77936 -0.77541 -0.70192 Alpha occ. eigenvalues -- -0.69874 -0.68027 -0.64498 -0.61919 -0.60921 Alpha occ. eigenvalues -- -0.60710 -0.58860 -0.57306 -0.56254 -0.55919 Alpha occ. eigenvalues -- -0.55030 -0.54512 -0.52566 -0.51968 -0.50325 Alpha occ. eigenvalues -- -0.49976 -0.48903 -0.48073 -0.47488 -0.45828 Alpha occ. eigenvalues -- -0.44959 -0.43031 -0.41990 -0.41835 -0.38425 Alpha occ. eigenvalues -- -0.37619 -0.36849 -0.35474 -0.33581 -0.32790 Alpha occ. eigenvalues -- -0.31548 Alpha virt. eigenvalues -- -0.01448 0.01472 0.03827 0.04751 0.05105 Alpha virt. eigenvalues -- 0.05299 0.05715 0.05972 0.06121 0.06914 Alpha virt. eigenvalues -- 0.07376 0.07692 0.08716 0.09121 0.09645 Alpha virt. eigenvalues -- 0.09960 0.10823 0.11465 0.11495 0.11594 Alpha virt. eigenvalues -- 0.12541 0.13547 0.14039 0.14447 0.15279 Alpha virt. eigenvalues -- 0.15520 0.16122 0.16544 0.16631 0.17064 Alpha virt. eigenvalues -- 0.17241 0.17507 0.17931 0.18056 0.18482 Alpha virt. eigenvalues -- 0.18642 0.18961 0.19012 0.19116 0.19421 Alpha virt. eigenvalues -- 0.19907 0.20075 0.20646 0.20887 0.20987 Alpha virt. eigenvalues -- 0.21392 0.21921 0.22144 0.22548 0.22942 Alpha virt. eigenvalues -- 0.23193 0.23785 0.24228 0.24759 0.25030 Alpha virt. eigenvalues -- 0.25510 0.25641 0.25956 0.26469 0.27222 Alpha virt. eigenvalues -- 0.27531 0.27856 0.28263 0.28499 0.28755 Alpha virt. eigenvalues -- 0.29681 0.30349 0.30646 0.31167 0.31604 Alpha virt. eigenvalues -- 0.31859 0.32456 0.32773 0.33123 0.33404 Alpha virt. eigenvalues -- 0.33845 0.34225 0.34897 0.35388 0.35859 Alpha virt. eigenvalues -- 0.35990 0.36337 0.37181 0.37721 0.38245 Alpha virt. eigenvalues -- 0.38519 0.39054 0.39493 0.40099 0.40594 Alpha virt. eigenvalues -- 0.41175 0.41560 0.42109 0.42828 0.43435 Alpha virt. eigenvalues -- 0.43975 0.44082 0.44478 0.45021 0.45692 Alpha virt. eigenvalues -- 0.46387 0.46707 0.47423 0.48172 0.48567 Alpha virt. eigenvalues -- 0.49936 0.50322 0.51769 0.53832 0.54375 Alpha virt. eigenvalues -- 0.55349 0.59559 0.61420 0.62268 0.64644 Alpha virt. eigenvalues -- 0.66933 0.68390 0.72177 0.72714 0.73445 Alpha virt. eigenvalues -- 0.76134 0.76816 0.77253 0.78491 0.78705 Alpha virt. eigenvalues -- 0.79308 0.80423 0.80834 0.81775 0.81920 Alpha virt. eigenvalues -- 0.82762 0.83460 0.84048 0.85029 0.85523 Alpha virt. eigenvalues -- 0.86575 0.88313 0.88680 0.90560 0.90985 Alpha virt. eigenvalues -- 0.91638 0.93035 0.94666 0.96425 0.97507 Alpha virt. eigenvalues -- 0.98813 0.98936 1.03401 1.04504 1.04879 Alpha virt. eigenvalues -- 1.06025 1.06461 1.07808 1.09142 1.09626 Alpha virt. eigenvalues -- 1.09901 1.10087 1.11127 1.11732 1.12659 Alpha virt. eigenvalues -- 1.15158 1.16705 1.19111 1.20088 1.21052 Alpha virt. eigenvalues -- 1.21963 1.22820 1.23740 1.24261 1.25760 Alpha virt. eigenvalues -- 1.26588 1.26800 1.27641 1.28974 1.29797 Alpha virt. eigenvalues -- 1.32059 1.32480 1.33182 1.34202 1.35027 Alpha virt. eigenvalues -- 1.35596 1.37202 1.38099 1.40678 1.42060 Alpha virt. eigenvalues -- 1.42943 1.43179 1.43607 1.43934 1.45011 Alpha virt. eigenvalues -- 1.45757 1.46768 1.47453 1.48769 1.48904 Alpha virt. eigenvalues -- 1.51165 1.51691 1.52576 1.53485 1.55350 Alpha virt. eigenvalues -- 1.55503 1.57496 1.58638 1.59028 1.63884 Alpha virt. eigenvalues -- 1.64107 1.68136 1.73157 1.73869 1.75447 Alpha virt. eigenvalues -- 1.80905 1.85495 1.87154 1.89203 1.89733 Alpha virt. eigenvalues -- 1.90753 1.90906 1.93702 1.94163 1.95351 Alpha virt. eigenvalues -- 1.98331 1.98505 1.99922 2.01050 2.01988 Alpha virt. eigenvalues -- 2.02529 2.02612 2.03103 2.03773 2.04494 Alpha virt. eigenvalues -- 2.06899 2.07113 2.07558 2.07613 2.08928 Alpha virt. eigenvalues -- 2.10255 2.10505 2.11237 2.11401 2.13408 Alpha virt. eigenvalues -- 2.14542 2.18025 2.19021 2.21258 2.22920 Alpha virt. eigenvalues -- 2.25405 2.29459 2.30522 2.34263 2.34538 Alpha virt. eigenvalues -- 2.35519 2.37129 2.38930 2.40170 2.42941 Alpha virt. eigenvalues -- 2.44251 2.44492 2.45440 2.47721 2.48947 Alpha virt. eigenvalues -- 2.49614 2.50100 2.50826 2.52272 2.53271 Alpha virt. eigenvalues -- 2.53746 2.55652 2.56452 2.57302 2.60056 Alpha virt. eigenvalues -- 2.60515 2.61176 2.61488 2.62304 2.65007 Alpha virt. eigenvalues -- 2.65090 2.66414 2.66908 2.68174 2.69117 Alpha virt. eigenvalues -- 2.71924 2.72864 2.73525 2.74239 2.77957 Alpha virt. eigenvalues -- 2.79159 2.80179 2.80716 2.83040 2.84225 Alpha virt. eigenvalues -- 2.86164 2.87461 2.89435 2.91856 2.92971 Alpha virt. eigenvalues -- 2.96449 3.00474 3.06083 3.08264 3.09051 Alpha virt. eigenvalues -- 3.12149 3.15957 3.17600 3.21041 3.28876 Alpha virt. eigenvalues -- 3.30084 3.31378 3.33435 3.35866 3.36374 Alpha virt. eigenvalues -- 3.39936 3.41161 3.45305 3.46520 3.49555 Alpha virt. eigenvalues -- 3.54493 3.59948 3.64620 3.65695 3.71092 Alpha virt. eigenvalues -- 3.73207 4.01791 4.06246 4.38143 4.40352 Alpha virt. eigenvalues -- 4.41480 4.43576 4.45684 4.49407 4.52742 Alpha virt. eigenvalues -- 4.56107 4.57258 4.59185 4.60792 4.64315 Alpha virt. eigenvalues -- 4.66962 4.83124 4.91121 4.92859 4.98669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.798987 0.474880 -2.408382 0.098736 0.516480 -0.785691 2 O 0.474880 8.409300 -0.121566 0.015988 0.146800 -0.273066 3 C -2.408382 -0.121566 12.885398 0.514025 -4.892539 4.181830 4 H 0.098736 0.015988 0.514025 0.651934 -0.305315 -0.035618 5 C 0.516480 0.146800 -4.892539 -0.305315 21.763849 -9.200695 6 C -0.785691 -0.273066 4.181830 -0.035618 -9.200695 25.113850 7 C 0.114248 0.084613 -2.341654 -0.086977 -1.786484 -10.647180 8 C 0.274567 0.018690 -0.422494 0.077001 1.058284 -1.707853 9 H -0.004442 -0.009772 -0.057842 -0.022946 0.008111 0.345620 10 C 0.513396 0.027397 -1.174785 -0.003425 1.207636 -2.313927 11 H -0.043093 -0.001607 0.035793 -0.001059 -0.022377 0.058270 12 C -0.104144 -0.011837 0.088507 -0.027613 -2.212846 1.382005 13 H 0.000381 0.000388 -0.002059 0.003243 0.028490 -0.019430 14 H 0.004251 -0.000029 0.003888 0.000782 0.081604 0.066256 15 H -0.001434 -0.000134 -0.001399 -0.000946 0.020795 0.000453 16 O -0.210098 0.009786 0.437583 -0.092216 0.116420 -0.015538 17 H 0.049806 0.000821 -0.132402 0.014236 -0.006443 -0.093605 18 O 0.355477 -0.160389 -0.082702 0.011213 0.014815 -0.026225 19 H -0.122866 -0.037132 0.050300 -0.000158 -0.042380 0.035016 20 C 0.259738 -0.038999 -0.081739 0.003788 -0.009901 -0.010871 21 C 0.068464 0.022496 0.008515 -0.001132 0.015338 -0.002787 22 C -0.202478 0.039874 -0.128475 -0.000141 -0.014869 0.029180 23 H 0.013749 0.007469 0.007508 -0.000741 0.016820 -0.019625 24 C -0.021062 0.004472 -0.001270 0.000616 -0.001060 0.001415 25 H 0.008075 0.001227 0.007597 0.000064 0.000081 0.000493 26 C 0.015315 -0.007385 -0.005129 0.000089 0.000318 -0.004180 27 H -0.002883 0.000991 0.000123 0.000007 -0.000785 0.001203 28 H -0.000933 -0.000070 -0.000227 -0.000003 0.000017 0.000036 29 H -0.000224 -0.000083 -0.000168 0.000003 0.000001 -0.000060 30 N -0.070995 -0.013043 -0.009896 0.000982 -0.002115 -0.009983 7 8 9 10 11 12 1 C 0.114248 0.274567 -0.004442 0.513396 -0.043093 -0.104144 2 O 0.084613 0.018690 -0.009772 0.027397 -0.001607 -0.011837 3 C -2.341654 -0.422494 -0.057842 -1.174785 0.035793 0.088507 4 H -0.086977 0.077001 -0.022946 -0.003425 -0.001059 -0.027613 5 C -1.786484 1.058284 0.008111 1.207636 -0.022377 -2.212846 6 C -10.647180 -1.707853 0.345620 -2.313927 0.058270 1.382005 7 C 20.991412 -1.296046 -0.017897 -1.375271 0.380859 1.534416 8 C -1.296046 7.334517 0.002353 1.272258 -0.009777 -0.466546 9 H -0.017897 0.002353 0.593112 0.005890 -0.001749 0.006324 10 C -1.375271 1.272258 0.005890 8.600328 -0.150036 -0.580741 11 H 0.380859 -0.009777 -0.001749 -0.150036 0.595419 0.013660 12 C 1.534416 -0.466546 0.006324 -0.580741 0.013660 6.159977 13 H 0.033472 0.284965 -0.010705 -0.009506 0.002086 -0.014958 14 H -0.082614 -0.012394 0.001454 0.304665 -0.013880 -0.065260 15 H -0.002741 -0.002885 -0.002734 -0.014399 -0.003122 0.309878 16 O -0.200020 0.006914 0.005396 0.056113 0.009989 -0.019994 17 H 0.095158 0.012732 -0.002082 0.027398 -0.009308 -0.004635 18 O -0.026036 0.005307 -0.002614 -0.022685 -0.005659 -0.001758 19 H -0.019907 -0.006002 0.000724 -0.016560 0.000024 0.003853 20 C 0.017649 0.001713 -0.000563 0.006467 -0.001022 -0.000373 21 C -0.003829 0.000771 -0.000085 0.003092 0.000029 -0.000736 22 C -0.018849 -0.002980 0.000693 0.000377 -0.000883 0.000962 23 H 0.007755 0.001538 -0.000777 0.003036 0.000161 -0.001015 24 C 0.000143 -0.000085 -0.000028 -0.000700 0.000200 0.000069 25 H -0.001673 -0.000017 0.000009 -0.000022 -0.000003 -0.000079 26 C 0.004188 0.000226 -0.000015 0.000822 -0.000069 -0.000116 27 H -0.000596 -0.000092 0.000029 -0.000161 0.000006 0.000057 28 H 0.000005 -0.000003 0.000000 -0.000026 0.000004 0.000005 29 H 0.000049 0.000001 -0.000001 0.000013 -0.000002 -0.000003 30 N 0.013394 0.001017 -0.000169 0.000058 -0.000007 -0.000343 13 14 15 16 17 18 1 C 0.000381 0.004251 -0.001434 -0.210098 0.049806 0.355477 2 O 0.000388 -0.000029 -0.000134 0.009786 0.000821 -0.160389 3 C -0.002059 0.003888 -0.001399 0.437583 -0.132402 -0.082702 4 H 0.003243 0.000782 -0.000946 -0.092216 0.014236 0.011213 5 C 0.028490 0.081604 0.020795 0.116420 -0.006443 0.014815 6 C -0.019430 0.066256 0.000453 -0.015538 -0.093605 -0.026225 7 C 0.033472 -0.082614 -0.002741 -0.200020 0.095158 -0.026036 8 C 0.284965 -0.012394 -0.002885 0.006914 0.012732 0.005307 9 H -0.010705 0.001454 -0.002734 0.005396 -0.002082 -0.002614 10 C -0.009506 0.304665 -0.014399 0.056113 0.027398 -0.022685 11 H 0.002086 -0.013880 -0.003122 0.009989 -0.009308 -0.005659 12 C -0.014958 -0.065260 0.309878 -0.019994 -0.004635 -0.001758 13 H 0.570994 -0.003548 -0.008260 0.000173 0.000000 0.000021 14 H -0.003548 0.578309 -0.008805 0.001228 0.000300 0.000116 15 H -0.008260 -0.008805 0.569981 -0.000403 0.000018 -0.000016 16 O 0.000173 0.001228 -0.000403 8.147678 0.232609 -0.023753 17 H 0.000000 0.000300 0.000018 0.232609 0.358001 0.041450 18 O 0.000021 0.000116 -0.000016 -0.023753 0.041450 8.472315 19 H -0.000112 -0.000284 0.000018 0.012050 -0.013848 0.108908 20 C 0.000012 0.000077 -0.000026 -0.002415 0.003543 -0.068306 21 C 0.000013 0.000092 -0.000004 -0.000865 0.002211 -0.023120 22 C -0.000115 0.000061 0.000007 -0.000181 0.000736 -0.001129 23 H 0.000067 -0.000029 0.000005 -0.000415 0.001140 -0.001863 24 C -0.000004 -0.000008 0.000002 -0.000519 0.000021 0.018844 25 H 0.000001 0.000019 -0.000001 -0.000418 -0.000608 0.000414 26 C 0.000006 0.000009 -0.000003 0.000095 0.000673 -0.007533 27 H -0.000004 0.000001 0.000001 -0.000002 -0.000067 0.000778 28 H 0.000000 -0.000001 0.000000 0.000008 0.000001 0.000543 29 H 0.000000 0.000000 0.000000 0.000001 0.000010 -0.000132 30 N 0.000012 -0.000031 -0.000002 0.002161 0.000061 0.057665 19 20 21 22 23 24 1 C -0.122866 0.259738 0.068464 -0.202478 0.013749 -0.021062 2 O -0.037132 -0.038999 0.022496 0.039874 0.007469 0.004472 3 C 0.050300 -0.081739 0.008515 -0.128475 0.007508 -0.001270 4 H -0.000158 0.003788 -0.001132 -0.000141 -0.000741 0.000616 5 C -0.042380 -0.009901 0.015338 -0.014869 0.016820 -0.001060 6 C 0.035016 -0.010871 -0.002787 0.029180 -0.019625 0.001415 7 C -0.019907 0.017649 -0.003829 -0.018849 0.007755 0.000143 8 C -0.006002 0.001713 0.000771 -0.002980 0.001538 -0.000085 9 H 0.000724 -0.000563 -0.000085 0.000693 -0.000777 -0.000028 10 C -0.016560 0.006467 0.003092 0.000377 0.003036 -0.000700 11 H 0.000024 -0.001022 0.000029 -0.000883 0.000161 0.000200 12 C 0.003853 -0.000373 -0.000736 0.000962 -0.001015 0.000069 13 H -0.000112 0.000012 0.000013 -0.000115 0.000067 -0.000004 14 H -0.000284 0.000077 0.000092 0.000061 -0.000029 -0.000008 15 H 0.000018 -0.000026 -0.000004 0.000007 0.000005 0.000002 16 O 0.012050 -0.002415 -0.000865 -0.000181 -0.000415 -0.000519 17 H -0.013848 0.003543 0.002211 0.000736 0.001140 0.000021 18 O 0.108908 -0.068306 -0.023120 -0.001129 -0.001863 0.018844 19 H 0.436990 -0.145169 -0.104732 0.081134 -0.042150 -0.019124 20 C -0.145169 9.508688 -0.087806 -3.655287 0.389319 -0.561526 21 C -0.104732 -0.087806 5.683800 -0.318517 0.002411 0.039109 22 C 0.081134 -3.655287 -0.318517 9.065282 -0.044347 0.633425 23 H -0.042150 0.389319 0.002411 -0.044347 0.524738 0.030167 24 C -0.019124 -0.561526 0.039109 0.633425 0.030167 5.386204 25 H -0.021139 0.043109 0.426503 -0.043129 -0.000824 -0.079621 26 C -0.063136 0.514607 0.394705 -0.098883 -0.003931 -0.010027 27 H 0.004729 -0.057519 0.006227 0.357635 -0.011104 0.005314 28 H 0.003495 0.014190 -0.036701 -0.001163 0.001258 0.335090 29 H 0.001538 0.016674 0.008467 -0.044004 -0.001348 -0.005645 30 N 0.199462 0.142928 0.156179 0.214549 -0.066151 0.058403 25 26 27 28 29 30 1 C 0.008075 0.015315 -0.002883 -0.000933 -0.000224 -0.070995 2 O 0.001227 -0.007385 0.000991 -0.000070 -0.000083 -0.013043 3 C 0.007597 -0.005129 0.000123 -0.000227 -0.000168 -0.009896 4 H 0.000064 0.000089 0.000007 -0.000003 0.000003 0.000982 5 C 0.000081 0.000318 -0.000785 0.000017 0.000001 -0.002115 6 C 0.000493 -0.004180 0.001203 0.000036 -0.000060 -0.009983 7 C -0.001673 0.004188 -0.000596 0.000005 0.000049 0.013394 8 C -0.000017 0.000226 -0.000092 -0.000003 0.000001 0.001017 9 H 0.000009 -0.000015 0.000029 0.000000 -0.000001 -0.000169 10 C -0.000022 0.000822 -0.000161 -0.000026 0.000013 0.000058 11 H -0.000003 -0.000069 0.000006 0.000004 -0.000002 -0.000007 12 C -0.000079 -0.000116 0.000057 0.000005 -0.000003 -0.000343 13 H 0.000001 0.000006 -0.000004 0.000000 0.000000 0.000012 14 H 0.000019 0.000009 0.000001 -0.000001 0.000000 -0.000031 15 H -0.000001 -0.000003 0.000001 0.000000 0.000000 -0.000002 16 O -0.000418 0.000095 -0.000002 0.000008 0.000001 0.002161 17 H -0.000608 0.000673 -0.000067 0.000001 0.000010 0.000061 18 O 0.000414 -0.007533 0.000778 0.000543 -0.000132 0.057665 19 H -0.021139 -0.063136 0.004729 0.003495 0.001538 0.199462 20 C 0.043109 0.514607 -0.057519 0.014190 0.016674 0.142928 21 C 0.426503 0.394705 0.006227 -0.036701 0.008467 0.156179 22 C -0.043129 -0.098883 0.357635 -0.001163 -0.044004 0.214549 23 H -0.000824 -0.003931 -0.011104 0.001258 -0.001348 -0.066151 24 C -0.079621 -0.010027 0.005314 0.335090 -0.005645 0.058403 25 H 0.530494 0.059137 0.000494 -0.013377 -0.002238 -0.084114 26 C 0.059137 5.668986 -0.027352 -0.033726 0.340560 -0.184857 27 H 0.000494 -0.027352 0.512244 -0.002105 -0.010899 0.011433 28 H -0.013377 -0.033726 -0.002105 0.515512 -0.009019 0.013435 29 H -0.002238 0.340560 -0.010899 -0.009019 0.522784 0.002613 30 N -0.084114 -0.184857 0.011433 0.013435 0.002613 6.612169 Mulliken atomic charges: 1 1 C 0.412176 2 O -0.590080 3 C -0.356338 4 H 0.185585 5 C -0.498049 6 C -0.049295 7 C 0.630414 8 C -0.425677 9 H 0.164706 10 C -0.366701 11 H 0.167157 12 C 0.013283 13 H 0.144377 14 H 0.143769 15 H 0.146156 16 O -0.471369 17 H 0.422072 18 O -0.633945 19 H 0.716458 20 C -0.200977 21 C -0.258106 22 C 0.151514 23 H 0.187178 24 C 0.187186 25 H 0.169547 26 C -0.553391 27 H 0.212298 28 H 0.213756 29 H 0.181109 30 N -0.044813 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.412176 2 O -0.590080 3 C -0.170752 5 C -0.498049 6 C 0.115411 7 C 0.797570 8 C -0.281301 10 C -0.222932 12 C 0.159439 16 O -0.049296 18 O -0.633945 20 C -0.013799 21 C -0.088559 22 C 0.363812 24 C 0.400942 26 C -0.372282 30 N 0.671645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.433580 2 O -1.102123 3 C 0.473433 4 H -0.052273 5 C 0.023538 6 C -0.069303 7 C -0.099490 8 C -0.027861 9 H 0.043882 10 C -0.016529 11 H 0.066732 12 C -0.066201 13 H 0.035250 14 H 0.032823 15 H 0.037831 16 O -0.850745 17 H 0.432377 18 O -1.461503 19 H 0.992409 20 C 0.152310 21 C 0.217117 22 C -0.184493 23 H 0.205536 24 C -0.194771 25 H 0.104566 26 C 0.222128 27 H 0.090391 28 H 0.090107 29 H 0.082253 30 N -0.610970 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.433580 2 O -1.102123 3 C 0.421160 4 H 0.000000 5 C 0.023538 6 C -0.025421 7 C -0.032759 8 C 0.007390 9 H 0.000000 10 C 0.016293 11 H 0.000000 12 C -0.028370 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 O -0.418368 17 H 0.000000 18 O -1.461503 19 H 0.000000 20 C 0.357846 21 C 0.321684 22 C -0.094102 23 H 0.000000 24 C -0.104665 25 H 0.000000 26 C 0.304381 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 N 0.381439 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5989.0503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.7923 Y= -3.0517 Z= 2.9037 Tot= 13.4680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2102 YY= -100.2365 ZZ= -95.9283 XY= 4.3264 XZ= 5.0897 YZ= 4.6718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.5815 YY= -18.4448 ZZ= -14.1367 XY= 4.3264 XZ= 5.0897 YZ= 4.6718 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 321.1884 YYY= -19.7503 ZZZ= 4.9010 XYY= 49.7082 XXY= -68.6483 XXZ= 40.5932 XZZ= -5.7405 YZZ= 9.3879 YYZ= 2.4711 XYZ= 14.8486 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5274.5433 YYYY= -959.4916 ZZZZ= -564.8558 XXXY= -8.2339 XXXZ= 188.1424 YYYX= 29.7035 YYYZ= 50.6566 ZZZX= -3.2684 ZZZY= 4.0776 XXYY= -1126.3232 XXZZ= -1126.2352 YYZZ= -242.8778 XXYZ= 70.3349 YYXZ= -7.6986 ZZXY= 18.3554 N-N= 1.099029446604D+03 E-N=-4.023550159567D+03 KE= 7.762927324204D+02 Exact polarizability: 221.255 19.134 199.546 3.985 26.352 184.602 Approx polarizability: 180.985 16.034 183.402 5.705 28.474 171.013 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Full mass-weighted force constant matrix: Low frequencies --- -27.1286 -2.9098 -0.0004 0.0004 0.0006 6.7768 Low frequencies --- 22.7908 25.7086 42.3442 Diagonal vibrational polarizability: 255.9397642 185.1554864 235.8888736 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 20.1632 25.2760 38.4458 Red. masses -- 6.0194 3.8586 4.1601 Frc consts -- 0.0014 0.0015 0.0036 IR Inten -- 4.3844 1.2054 0.6427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 -0.12 0.00 -0.01 -0.05 0.00 -0.06 -0.01 2 8 0.00 0.15 -0.18 0.00 -0.02 -0.03 0.01 -0.05 -0.04 3 6 -0.04 0.07 -0.04 -0.01 -0.02 -0.04 0.01 -0.05 -0.04 4 1 -0.10 0.08 -0.03 -0.02 -0.04 -0.04 0.01 -0.08 -0.04 5 6 0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 6 6 0.11 -0.07 0.05 -0.18 0.12 -0.03 -0.03 -0.03 0.03 7 6 0.05 0.04 0.00 0.20 -0.14 0.04 -0.01 0.05 -0.01 8 6 0.20 -0.12 0.09 -0.17 0.13 -0.01 -0.05 0.02 0.07 9 1 0.11 -0.09 0.05 -0.33 0.22 -0.07 -0.03 -0.07 0.04 10 6 0.13 -0.01 0.05 0.21 -0.13 0.06 -0.03 0.09 0.02 11 1 -0.01 0.11 -0.03 0.35 -0.25 0.06 0.00 0.06 -0.04 12 6 0.21 -0.09 0.09 0.02 0.01 0.04 -0.05 0.08 0.06 13 1 0.26 -0.19 0.13 -0.32 0.24 -0.03 -0.07 0.01 0.10 14 1 0.13 0.01 0.05 0.36 -0.23 0.10 -0.03 0.14 0.02 15 1 0.27 -0.13 0.13 0.03 0.01 0.06 -0.07 0.11 0.09 16 8 -0.06 0.06 -0.02 -0.01 -0.01 -0.05 0.03 -0.03 -0.08 17 1 -0.06 0.07 -0.02 0.00 0.00 -0.08 0.01 -0.05 -0.04 18 8 -0.02 0.10 -0.10 0.00 0.01 -0.08 -0.02 -0.09 0.03 19 1 -0.04 0.05 -0.08 -0.01 0.02 -0.05 -0.02 -0.06 0.03 20 6 -0.07 0.02 -0.07 0.01 0.01 0.00 0.10 0.08 -0.17 21 6 -0.09 -0.07 0.08 -0.03 0.02 0.02 -0.07 -0.09 0.19 22 6 -0.10 -0.03 0.00 0.01 0.01 0.05 0.13 0.13 -0.20 23 1 -0.04 0.08 -0.16 0.03 0.01 -0.02 0.15 0.12 -0.28 24 6 -0.12 -0.13 0.15 -0.03 0.01 0.07 -0.05 -0.05 0.17 25 1 -0.08 -0.08 0.10 -0.04 0.02 0.01 -0.15 -0.18 0.33 26 6 -0.13 -0.11 0.11 -0.01 0.01 0.08 0.05 0.07 -0.03 27 1 -0.10 -0.02 -0.03 0.02 0.00 0.06 0.21 0.22 -0.35 28 1 -0.15 -0.19 0.23 -0.05 0.02 0.10 -0.11 -0.10 0.31 29 1 -0.16 -0.16 0.16 -0.02 0.01 0.12 0.08 0.11 -0.05 30 7 -0.06 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.03 0.02 4 5 6 A A A Frequencies -- 62.3283 75.9220 96.6932 Red. masses -- 6.7177 6.7865 5.2514 Frc consts -- 0.0154 0.0230 0.0289 IR Inten -- 2.3238 2.7112 3.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.03 0.14 -0.05 -0.02 0.05 2 8 -0.07 -0.10 0.16 0.03 -0.10 0.38 -0.14 -0.11 0.18 3 6 -0.01 -0.01 0.09 0.02 -0.02 -0.06 0.00 0.09 0.01 4 1 -0.03 0.03 0.10 0.12 -0.15 -0.08 0.03 0.11 0.00 5 6 -0.02 -0.03 0.06 0.01 0.00 -0.05 -0.03 0.12 -0.02 6 6 0.01 -0.02 0.02 0.00 0.00 -0.04 0.02 0.10 -0.04 7 6 -0.09 -0.03 0.05 0.04 -0.01 -0.04 -0.01 0.07 -0.01 8 6 -0.03 -0.01 -0.03 0.04 -0.03 -0.02 0.12 0.00 -0.04 9 1 0.06 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.14 -0.04 10 6 -0.13 -0.02 0.00 0.08 -0.04 -0.02 0.08 -0.03 -0.01 11 1 -0.11 -0.03 0.07 0.05 -0.01 -0.05 -0.05 0.08 0.00 12 6 -0.11 -0.01 -0.04 0.08 -0.05 -0.01 0.16 -0.07 -0.02 13 1 -0.01 0.00 -0.06 0.04 -0.03 -0.01 0.17 -0.02 -0.05 14 1 -0.19 -0.02 -0.02 0.11 -0.05 -0.02 0.10 -0.08 -0.01 15 1 -0.15 0.00 -0.08 0.12 -0.07 0.00 0.24 -0.15 -0.02 16 8 -0.01 -0.04 0.16 -0.08 0.04 -0.20 0.07 0.09 0.02 17 1 0.10 0.04 -0.08 -0.09 0.15 -0.22 0.10 0.05 -0.03 18 8 0.14 0.17 -0.30 -0.01 0.19 0.01 0.01 -0.01 -0.03 19 1 0.12 0.13 -0.29 0.05 0.12 0.13 -0.13 -0.19 -0.07 20 6 0.11 0.08 -0.17 -0.10 0.11 -0.01 0.04 -0.16 -0.03 21 6 0.04 0.03 -0.06 0.06 -0.05 0.10 -0.19 -0.05 -0.04 22 6 0.06 0.00 0.01 -0.13 0.04 -0.14 0.12 -0.02 0.00 23 1 0.14 0.12 -0.27 -0.15 0.20 0.01 0.10 -0.28 -0.04 24 6 -0.02 -0.06 0.13 0.03 -0.13 -0.01 -0.12 0.10 0.00 25 1 0.04 0.04 -0.10 0.14 -0.07 0.19 -0.32 -0.07 -0.06 26 6 -0.01 -0.08 0.17 -0.07 -0.08 -0.14 0.04 0.12 0.01 27 1 0.06 -0.01 0.03 -0.21 0.08 -0.23 0.25 -0.01 0.01 28 1 -0.07 -0.11 0.25 0.08 -0.22 -0.01 -0.19 0.20 0.01 29 1 -0.05 -0.14 0.32 -0.09 -0.13 -0.24 0.09 0.23 0.03 30 7 0.10 0.09 -0.20 0.00 0.07 0.10 -0.11 -0.18 -0.05 7 8 9 A A A Frequencies -- 119.5479 131.3635 161.6479 Red. masses -- 7.1584 6.7816 6.7224 Frc consts -- 0.0603 0.0690 0.1035 IR Inten -- 5.5069 1.6954 87.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.13 -0.06 -0.10 0.10 0.09 -0.10 -0.01 2 8 0.27 0.18 0.09 -0.07 -0.07 0.03 0.10 -0.11 0.03 3 6 0.04 -0.05 0.01 0.00 0.02 -0.02 0.14 -0.06 0.03 4 1 0.10 -0.16 0.00 0.06 0.00 -0.03 0.11 0.00 0.04 5 6 0.07 -0.08 0.02 -0.06 0.08 -0.03 0.15 -0.06 0.02 6 6 0.03 -0.06 0.02 -0.04 0.06 -0.03 0.14 -0.04 0.01 7 6 0.05 -0.06 0.02 -0.03 0.06 -0.03 0.13 -0.04 0.02 8 6 -0.06 0.01 0.00 0.05 -0.01 -0.01 0.04 0.04 -0.02 9 1 0.05 -0.08 0.02 -0.06 0.09 -0.04 0.19 -0.07 0.02 10 6 -0.03 0.01 0.00 0.05 -0.01 -0.01 0.02 0.05 -0.02 11 1 0.08 -0.09 0.02 -0.05 0.07 -0.03 0.16 -0.07 0.02 12 6 -0.10 0.06 -0.01 0.11 -0.06 0.00 -0.04 0.11 -0.04 13 1 -0.10 0.05 0.00 0.08 -0.04 0.00 0.00 0.07 -0.04 14 1 -0.06 0.04 -0.01 0.09 -0.05 0.00 -0.02 0.07 -0.03 15 1 -0.18 0.13 -0.02 0.19 -0.13 0.03 -0.15 0.19 -0.08 16 8 -0.14 -0.01 -0.11 0.08 0.04 -0.07 0.21 -0.10 0.12 17 1 -0.23 0.10 0.03 0.03 -0.07 0.08 0.25 -0.15 0.07 18 8 -0.03 0.14 0.22 -0.11 -0.23 0.27 0.08 -0.07 0.00 19 1 -0.02 -0.10 -0.14 0.04 0.10 -0.09 -0.22 0.11 -0.02 20 6 0.05 -0.13 -0.14 0.03 0.14 -0.15 -0.19 0.09 -0.03 21 6 -0.13 -0.03 -0.16 0.08 0.11 -0.14 -0.17 0.07 -0.02 22 6 0.08 -0.07 0.01 -0.05 0.00 0.03 -0.20 0.07 -0.04 23 1 0.11 -0.19 -0.19 0.04 0.19 -0.20 -0.19 0.10 -0.02 24 6 -0.11 0.02 0.00 0.00 -0.04 0.06 -0.18 0.06 -0.02 25 1 -0.22 -0.02 -0.22 0.14 0.15 -0.20 -0.17 0.07 -0.02 26 6 -0.01 0.00 0.09 -0.08 -0.11 0.17 -0.20 0.06 -0.03 27 1 0.16 -0.09 0.07 -0.10 -0.04 0.09 -0.21 0.07 -0.04 28 1 -0.19 0.08 0.05 -0.02 -0.11 0.14 -0.17 0.04 -0.02 29 1 -0.01 0.03 0.22 -0.16 -0.24 0.36 -0.21 0.05 -0.03 30 7 -0.05 -0.10 -0.21 0.09 0.18 -0.21 -0.16 0.08 -0.02 10 11 12 A A A Frequencies -- 217.5357 248.8865 354.0291 Red. masses -- 5.6157 5.6207 5.6828 Frc consts -- 0.1566 0.2051 0.4197 IR Inten -- 15.3002 8.2188 84.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.10 -0.03 0.01 -0.10 0.09 -0.04 2 8 0.00 0.01 -0.07 0.28 0.04 -0.02 -0.03 0.06 0.06 3 6 0.01 -0.02 0.06 0.04 -0.07 0.01 -0.06 0.12 -0.08 4 1 -0.09 -0.26 0.07 0.09 -0.05 0.00 -0.13 0.21 -0.06 5 6 0.03 0.06 0.23 -0.15 0.06 -0.03 -0.05 -0.01 -0.08 6 6 0.08 0.11 0.12 -0.24 0.10 -0.02 0.00 -0.16 0.02 7 6 -0.08 -0.07 0.23 -0.22 0.11 -0.04 0.05 -0.13 -0.05 8 6 0.05 0.03 -0.06 -0.08 -0.03 0.04 -0.04 -0.11 0.07 9 1 0.16 0.21 0.13 -0.34 0.14 -0.05 0.02 -0.29 0.03 10 6 -0.14 -0.15 0.06 -0.06 -0.02 0.02 0.01 -0.07 0.00 11 1 -0.13 -0.14 0.37 -0.29 0.17 -0.07 0.14 -0.20 -0.03 12 6 -0.07 -0.09 -0.08 0.10 -0.18 0.08 -0.16 0.01 0.04 13 1 0.12 0.08 -0.18 -0.05 -0.06 0.05 -0.01 -0.15 0.09 14 1 -0.24 -0.25 0.05 -0.01 -0.04 0.03 0.08 -0.04 0.01 15 1 -0.11 -0.14 -0.19 0.32 -0.35 0.15 -0.27 0.13 0.05 16 8 0.12 0.13 -0.31 0.19 -0.07 0.03 0.35 0.11 -0.01 17 1 0.05 0.11 -0.17 0.27 -0.15 -0.09 0.42 -0.34 0.04 18 8 0.04 -0.03 -0.04 0.04 0.09 -0.03 -0.18 0.13 0.02 19 1 -0.03 0.01 -0.01 0.01 0.03 -0.01 0.09 -0.03 0.03 20 6 -0.02 0.01 0.01 -0.03 0.00 0.00 0.02 -0.01 -0.01 21 6 -0.01 0.00 0.01 -0.03 0.00 0.00 0.02 -0.01 0.00 22 6 -0.02 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.00 23 1 -0.01 0.01 0.00 -0.03 0.00 0.00 0.02 -0.02 0.00 24 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.02 -0.01 0.00 25 1 -0.01 0.00 0.01 -0.03 0.00 0.01 0.02 0.00 -0.01 26 6 -0.01 0.01 -0.01 -0.03 0.01 -0.02 0.02 -0.01 0.01 27 1 -0.02 0.01 -0.01 -0.03 0.00 -0.01 0.03 -0.01 0.00 28 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 29 1 -0.01 0.01 -0.02 -0.02 0.02 -0.03 0.02 -0.02 0.02 30 7 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 390.6276 410.1933 418.2789 Red. masses -- 6.5768 2.8194 2.8821 Frc consts -- 0.5913 0.2795 0.2971 IR Inten -- 115.8761 0.0346 0.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.08 0.10 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 8 -0.18 0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.15 0.09 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.32 0.07 0.04 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.00 -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.09 -0.13 -0.02 0.00 0.00 0.00 0.16 -0.12 0.04 7 6 -0.06 -0.07 -0.13 0.00 0.00 0.00 -0.15 0.13 -0.03 8 6 -0.13 -0.08 0.08 0.00 0.00 0.00 -0.15 0.13 -0.04 9 1 -0.15 -0.27 -0.02 0.00 0.00 0.00 0.35 -0.27 0.09 10 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.15 -0.13 0.04 11 1 -0.07 -0.05 -0.14 0.00 0.00 0.00 -0.35 0.29 -0.08 12 6 -0.07 -0.09 0.10 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.16 -0.08 0.11 0.00 0.00 0.00 -0.34 0.30 -0.10 14 1 0.09 0.04 -0.01 0.00 0.00 0.00 0.32 -0.29 0.09 15 1 -0.04 -0.08 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.02 0.18 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.23 0.20 0.38 -0.01 0.00 0.02 -0.02 -0.04 0.05 18 8 0.37 -0.10 0.04 0.00 0.00 0.00 -0.02 0.01 -0.01 19 1 -0.11 0.05 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.01 20 6 -0.02 0.01 0.00 -0.06 -0.09 0.17 0.00 0.00 -0.01 21 6 -0.03 0.01 0.00 0.06 0.09 -0.17 0.00 0.00 0.00 22 6 -0.03 0.01 0.00 0.06 0.10 -0.18 0.00 0.00 -0.01 23 1 -0.03 0.01 0.00 -0.13 -0.22 0.40 0.01 0.01 -0.01 24 6 -0.03 0.02 0.00 -0.06 -0.09 0.16 0.00 0.00 -0.01 25 1 -0.04 0.01 0.00 0.15 0.24 -0.44 0.01 0.00 -0.01 26 6 -0.04 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 27 1 -0.02 0.00 0.01 0.12 0.20 -0.36 0.01 0.01 -0.01 28 1 -0.02 0.01 0.00 -0.11 -0.18 0.32 0.01 0.01 -0.02 29 1 -0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.03 30 7 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 420.3361 461.1655 495.6837 Red. masses -- 3.4758 1.1548 4.8708 Frc consts -- 0.3618 0.1447 0.7051 IR Inten -- 0.5150 91.7675 16.5517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.00 -0.05 0.05 -0.09 -0.05 2 8 0.00 0.00 0.00 0.04 -0.04 0.03 0.23 -0.10 0.02 3 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.12 -0.03 4 1 0.01 -0.01 0.00 -0.07 0.09 0.01 -0.01 0.21 -0.04 5 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.20 0.21 -0.07 6 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 7 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 8 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.08 -0.07 0.06 9 1 0.03 -0.02 0.01 -0.03 0.04 0.00 0.17 -0.19 0.07 10 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.07 -0.10 0.03 11 1 -0.01 0.02 -0.01 -0.03 0.00 0.03 0.16 -0.20 0.09 12 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.18 0.08 -0.01 13 1 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.30 -0.24 0.08 14 1 0.03 -0.02 0.01 -0.04 0.03 -0.01 0.29 -0.25 0.09 15 1 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.27 0.15 -0.04 16 8 0.00 0.00 0.00 0.00 0.02 -0.02 -0.12 0.13 0.06 17 1 0.02 0.00 -0.03 -0.37 -0.35 0.84 -0.08 0.28 -0.10 18 8 -0.01 -0.01 0.01 -0.02 0.00 -0.03 0.05 -0.12 -0.05 19 1 0.08 0.13 -0.23 0.00 0.00 0.00 -0.05 0.00 -0.02 20 6 -0.03 -0.06 0.10 0.00 0.00 0.00 0.00 0.01 0.00 21 6 -0.02 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 -0.07 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.08 -0.13 0.22 0.00 0.00 0.00 0.00 0.01 0.00 24 6 -0.05 -0.08 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 25 1 -0.06 -0.09 0.17 0.00 0.00 0.01 0.00 0.00 0.01 26 6 0.08 0.12 -0.21 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 -0.09 -0.14 0.25 0.00 0.00 0.01 -0.02 0.00 0.00 28 1 -0.11 -0.17 0.31 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.18 0.28 -0.52 0.01 0.00 -0.01 -0.01 0.00 0.00 30 7 0.08 0.12 -0.22 0.00 0.00 -0.01 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 535.3424 604.6955 620.7665 Red. masses -- 3.8006 5.3335 6.1935 Frc consts -- 0.6418 1.1490 1.4062 IR Inten -- 55.9522 174.5679 6.4743 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.17 -0.04 -0.05 0.02 -0.09 -0.12 0.09 2 8 0.07 -0.09 0.06 0.04 0.01 -0.01 0.14 -0.03 -0.02 3 6 0.03 0.15 -0.12 -0.01 0.00 0.08 -0.13 0.02 0.26 4 1 -0.16 0.24 -0.08 0.00 -0.01 0.08 -0.15 0.02 0.26 5 6 0.21 -0.06 0.01 -0.01 -0.05 0.01 -0.05 -0.20 0.03 6 6 0.01 0.01 0.08 0.00 -0.04 -0.05 0.02 -0.14 -0.20 7 6 0.00 -0.04 -0.03 0.01 -0.01 0.00 0.02 -0.07 0.01 8 6 -0.08 0.05 0.04 -0.02 0.00 -0.02 -0.05 0.02 -0.09 9 1 -0.20 0.07 0.03 -0.01 -0.01 -0.05 -0.05 0.00 -0.22 10 6 -0.11 0.00 -0.05 0.00 0.03 0.02 -0.02 0.10 0.11 11 1 -0.21 0.06 0.00 0.01 0.02 -0.06 0.02 0.11 -0.23 12 6 0.02 -0.16 0.08 0.04 0.02 0.00 0.19 0.07 -0.01 13 1 -0.22 0.24 -0.08 -0.08 0.01 0.02 -0.34 0.09 0.08 14 1 -0.25 0.21 -0.09 -0.04 0.04 0.01 -0.21 0.19 0.06 15 1 0.05 -0.19 0.08 0.04 0.02 0.00 0.15 0.08 -0.05 16 8 -0.06 0.11 0.07 0.01 0.06 -0.01 0.02 0.27 -0.01 17 1 0.15 0.32 -0.42 0.00 0.12 -0.01 0.05 0.22 -0.07 18 8 -0.06 -0.07 0.03 0.00 0.00 -0.02 -0.04 -0.05 -0.09 19 1 -0.02 -0.02 0.03 -0.47 0.22 -0.05 0.13 -0.07 -0.04 20 6 0.00 0.01 0.00 0.06 0.15 0.10 -0.01 -0.04 -0.02 21 6 0.00 0.00 0.00 -0.08 -0.13 -0.10 0.03 0.05 0.03 22 6 0.00 0.00 0.01 0.10 0.12 0.10 -0.03 -0.05 -0.04 23 1 0.00 -0.01 0.01 0.23 -0.12 0.01 -0.05 0.05 -0.01 24 6 0.00 -0.01 0.00 -0.04 -0.16 -0.11 0.01 0.04 0.03 25 1 0.00 -0.01 0.02 0.21 -0.11 0.01 -0.05 0.05 -0.01 26 6 0.01 0.00 0.00 0.28 -0.15 0.01 -0.09 0.04 -0.01 27 1 -0.01 -0.01 0.02 -0.16 0.13 0.02 0.05 -0.04 -0.03 28 1 -0.01 -0.01 0.01 -0.20 0.04 -0.05 0.07 -0.02 0.00 29 1 0.01 0.00 0.00 0.28 -0.15 0.02 -0.08 0.05 -0.01 30 7 0.00 0.01 -0.01 -0.28 0.15 -0.01 0.08 -0.04 0.01 22 23 24 A A A Frequencies -- 632.1315 660.3528 690.0322 Red. masses -- 6.4453 6.3418 5.7507 Frc consts -- 1.5174 1.6294 1.6133 IR Inten -- 4.9084 0.2284 132.5136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.03 0.23 -0.20 2 8 0.04 0.01 0.01 -0.01 0.02 0.02 0.01 0.08 0.16 3 6 -0.06 0.00 0.05 -0.01 0.00 -0.02 -0.19 0.03 -0.16 4 1 -0.11 0.00 0.06 -0.03 0.00 -0.02 -0.50 0.07 -0.10 5 6 -0.01 0.01 0.14 0.00 0.00 0.00 -0.08 -0.11 0.07 6 6 -0.13 -0.09 0.24 0.00 0.00 0.00 -0.05 -0.05 -0.10 7 6 0.19 0.25 0.10 0.00 0.00 0.00 -0.04 0.03 0.12 8 6 -0.21 -0.28 -0.13 0.01 0.00 0.00 0.02 -0.07 -0.08 9 1 -0.03 0.08 0.24 0.00 0.01 0.00 -0.07 0.13 -0.12 10 6 0.13 0.08 -0.29 0.00 0.00 0.01 0.01 0.00 0.17 11 1 0.13 0.22 0.17 0.00 0.00 0.00 -0.08 0.17 -0.03 12 6 0.02 -0.03 -0.14 0.00 0.00 0.00 0.08 0.12 -0.07 13 1 -0.18 -0.23 -0.22 0.00 0.00 0.00 -0.12 -0.08 0.05 14 1 -0.02 -0.07 -0.31 0.00 -0.01 0.01 -0.15 -0.10 0.15 15 1 0.09 0.17 0.24 0.00 0.00 -0.01 -0.03 0.18 -0.15 16 8 0.01 0.06 0.01 0.01 -0.02 0.00 0.04 -0.08 -0.01 17 1 0.01 0.02 0.02 0.01 -0.03 -0.01 0.15 -0.22 -0.17 18 8 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.19 -0.16 0.07 19 1 -0.01 -0.01 -0.01 -0.03 -0.07 -0.05 -0.10 -0.03 0.01 20 6 0.00 0.00 0.00 0.29 0.06 0.14 -0.02 0.01 0.01 21 6 0.00 0.01 0.00 -0.12 0.27 0.12 0.00 -0.03 0.00 22 6 0.00 -0.01 0.00 0.13 -0.29 -0.12 -0.01 0.03 0.00 23 1 0.00 0.01 0.00 0.25 0.12 0.18 -0.03 -0.04 0.06 24 6 0.00 0.00 0.00 -0.29 -0.06 -0.14 0.02 0.01 -0.01 25 1 0.00 0.01 0.00 -0.04 0.28 0.16 -0.02 -0.06 0.06 26 6 -0.01 0.00 0.00 -0.06 -0.12 -0.09 0.00 0.00 0.01 27 1 0.00 -0.01 -0.01 -0.07 -0.29 -0.17 -0.02 0.01 0.04 28 1 0.00 0.00 0.00 -0.17 -0.23 -0.18 0.00 0.00 0.04 29 1 -0.01 0.01 0.00 0.08 0.18 0.16 -0.03 -0.05 0.05 30 7 0.01 0.00 0.00 0.05 0.11 0.07 0.00 0.01 -0.02 25 26 27 A A A Frequencies -- 704.6864 718.4664 755.0240 Red. masses -- 2.2370 1.9954 2.3117 Frc consts -- 0.6545 0.6069 0.7764 IR Inten -- 65.8258 31.3754 151.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.10 -0.03 0.11 2 8 0.00 0.00 0.01 0.01 0.02 0.02 0.04 0.08 0.02 3 6 -0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.10 0.01 -0.05 4 1 -0.02 0.01 -0.01 -0.02 0.02 -0.04 0.02 -0.01 -0.08 5 6 0.00 0.00 0.00 -0.09 0.07 -0.02 -0.07 0.10 -0.04 6 6 0.00 0.00 0.00 0.07 -0.05 0.02 0.09 -0.01 0.06 7 6 0.00 0.00 0.01 0.06 -0.05 0.03 0.07 -0.06 -0.02 8 6 0.00 0.00 0.00 -0.11 0.10 -0.03 0.03 0.04 0.04 9 1 0.00 0.01 0.00 0.40 -0.32 0.10 -0.15 0.14 0.00 10 6 0.00 0.00 0.01 -0.12 0.09 -0.02 0.00 -0.01 -0.05 11 1 0.00 0.01 0.00 0.39 -0.33 0.13 -0.15 0.09 -0.03 12 6 0.00 0.00 0.00 0.07 -0.05 0.01 0.04 -0.10 0.04 13 1 -0.01 0.00 0.00 0.10 -0.08 0.02 -0.34 0.42 -0.14 14 1 -0.01 0.00 0.01 0.08 -0.09 0.03 -0.34 0.36 -0.15 15 1 0.00 0.01 -0.01 0.44 -0.36 0.10 -0.37 0.24 -0.08 16 8 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.05 -0.01 17 1 0.01 -0.01 -0.01 0.01 -0.05 0.00 0.01 -0.16 0.03 18 8 0.01 -0.01 0.00 0.03 -0.02 0.00 0.07 -0.05 -0.05 19 1 -0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.02 -0.01 -0.05 20 6 0.04 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.03 0.06 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.04 -0.07 0.13 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.15 0.24 -0.42 0.00 0.00 0.00 0.00 0.01 -0.01 24 6 -0.05 -0.07 0.13 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.16 0.26 -0.46 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 0.02 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.03 0.05 -0.09 0.00 0.00 0.00 0.00 0.02 -0.03 28 1 0.04 0.06 -0.11 0.00 0.00 0.00 0.01 0.02 -0.03 29 1 0.16 0.25 -0.46 0.00 0.00 0.00 0.00 0.00 -0.02 30 7 -0.04 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 783.5922 800.4991 872.0208 Red. masses -- 1.4174 3.6763 1.2791 Frc consts -- 0.5128 1.3880 0.5731 IR Inten -- 83.7465 26.2993 0.1143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.18 -0.02 -0.06 0.01 0.01 -0.02 2 8 0.00 0.00 0.01 -0.07 -0.13 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.12 0.02 -0.06 -0.01 -0.01 0.03 4 1 -0.01 0.00 0.00 0.20 0.08 -0.08 -0.04 -0.03 0.03 5 6 0.01 -0.01 0.00 -0.17 0.11 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.09 -0.02 0.05 -0.04 0.01 7 6 0.00 0.00 0.00 0.04 -0.02 0.11 -0.06 0.05 -0.03 8 6 0.00 0.00 0.00 -0.04 -0.08 -0.06 0.06 -0.04 0.02 9 1 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.34 0.28 -0.09 10 6 0.00 0.00 0.00 -0.03 0.01 0.12 -0.05 0.04 -0.03 11 1 0.00 0.00 0.00 0.02 0.03 0.07 0.40 -0.35 0.11 12 6 -0.01 0.00 0.00 0.13 -0.02 -0.02 0.00 0.00 0.01 13 1 0.03 -0.02 0.01 -0.47 0.18 -0.05 -0.37 0.33 -0.10 14 1 0.03 -0.02 0.01 -0.44 0.16 0.03 0.37 -0.28 0.08 15 1 0.02 -0.02 0.01 -0.29 0.33 -0.14 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.04 0.10 0.03 0.00 0.01 0.00 18 8 0.00 -0.01 0.00 -0.03 0.13 0.10 0.00 0.00 0.01 19 1 0.04 0.07 -0.13 0.05 0.05 0.06 0.00 0.00 0.00 20 6 -0.02 -0.04 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.03 -0.04 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.05 0.08 -0.14 0.01 -0.01 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 25 1 0.07 0.11 -0.19 0.00 0.01 -0.02 0.00 0.00 0.00 26 6 -0.03 -0.05 0.09 0.00 -0.01 0.01 0.00 0.00 0.00 27 1 0.16 0.25 -0.46 0.02 0.02 -0.04 0.00 0.00 0.00 28 1 0.18 0.29 -0.53 0.00 0.03 -0.06 0.00 0.00 0.00 29 1 0.11 0.18 -0.34 0.03 0.03 -0.03 0.00 0.00 0.00 30 7 0.02 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 887.2662 918.6701 925.7825 Red. masses -- 3.8202 1.2373 2.6953 Frc consts -- 1.7719 0.6152 1.3610 IR Inten -- 0.2336 0.4315 41.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 -0.21 0.00 0.00 0.00 -0.11 0.09 -0.07 2 8 -0.03 -0.06 0.02 0.00 0.00 0.00 0.02 0.09 0.08 3 6 -0.09 -0.12 0.26 0.00 0.00 0.00 0.20 -0.02 0.06 4 1 -0.43 -0.19 0.32 0.01 0.00 0.00 0.30 -0.04 0.04 5 6 -0.11 0.03 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 6 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.07 0.03 -0.03 7 6 0.02 -0.04 -0.11 0.00 0.00 0.00 -0.05 0.05 0.01 8 6 0.04 0.09 0.06 0.00 0.00 0.00 -0.02 -0.05 -0.02 9 1 0.27 -0.20 0.08 0.00 0.00 0.00 0.34 -0.30 0.07 10 6 0.07 -0.01 -0.15 0.00 0.00 0.00 0.01 -0.01 0.04 11 1 0.03 -0.04 -0.14 0.00 0.00 0.00 0.29 -0.26 0.13 12 6 0.01 -0.06 0.05 0.00 0.00 0.00 0.07 -0.04 0.01 13 1 0.10 0.11 -0.01 0.00 0.00 0.00 -0.14 0.01 0.00 14 1 -0.06 0.34 -0.21 0.00 0.00 0.00 -0.15 0.07 0.01 15 1 -0.25 0.19 0.03 0.00 0.00 0.00 -0.36 0.32 -0.09 16 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 17 1 0.02 0.04 -0.07 0.00 0.01 0.00 -0.09 0.27 0.06 18 8 0.00 0.01 0.08 0.00 0.00 0.00 -0.09 -0.11 -0.09 19 1 0.00 0.01 0.04 -0.01 0.00 0.00 -0.07 -0.05 -0.05 20 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 -0.03 0.06 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.02 0.04 -0.07 0.00 -0.02 -0.01 23 1 0.00 -0.01 0.01 -0.10 -0.19 0.32 0.00 0.01 -0.01 24 6 0.00 0.00 0.00 -0.02 -0.03 0.06 0.02 0.01 0.01 25 1 0.00 0.00 0.00 0.13 0.20 -0.36 0.01 0.00 0.02 26 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 -0.18 -0.28 0.51 0.02 -0.01 -0.02 28 1 0.00 0.01 -0.02 0.16 0.23 -0.43 0.04 -0.02 0.03 29 1 0.01 0.01 -0.01 -0.03 -0.04 0.08 -0.01 0.00 -0.01 30 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 961.3255 996.2095 1002.2626 Red. masses -- 1.9920 1.3232 3.9381 Frc consts -- 1.0846 0.7737 2.3308 IR Inten -- 41.0799 13.2831 224.0475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.08 0.00 -0.01 0.00 -0.01 -0.04 -0.01 2 8 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 -0.11 0.02 -0.09 0.00 0.00 0.00 -0.03 0.01 -0.02 4 1 -0.19 0.05 -0.07 -0.01 0.00 0.00 -0.06 0.03 -0.01 5 6 0.08 -0.08 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.08 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.08 0.07 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 8 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 1 0.40 -0.34 0.11 0.01 -0.01 0.00 -0.03 0.01 -0.01 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.39 -0.34 0.13 0.00 0.00 0.00 0.06 -0.05 0.03 12 6 0.07 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.02 0.02 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 1 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.02 15 1 -0.38 0.30 -0.12 -0.01 0.00 0.00 -0.04 0.02 -0.01 16 8 0.00 0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.06 -0.19 -0.03 0.00 0.00 0.00 -0.01 0.03 0.01 18 8 0.05 0.05 0.03 0.00 0.01 0.00 0.02 0.04 0.03 19 1 0.05 0.01 0.02 -0.10 -0.06 0.14 -0.49 0.26 -0.07 20 6 -0.01 0.00 0.00 0.03 0.03 -0.05 0.08 -0.02 0.03 21 6 -0.01 0.00 0.00 0.04 0.05 -0.10 0.04 -0.07 0.02 22 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.04 -0.23 -0.11 23 1 0.00 0.01 -0.01 -0.10 -0.24 0.37 0.22 -0.12 -0.13 24 6 -0.02 -0.01 -0.01 0.00 -0.02 0.07 0.22 0.11 0.11 25 1 -0.01 0.00 -0.01 -0.19 -0.32 0.57 0.23 0.05 -0.14 26 6 0.01 0.00 0.00 -0.03 -0.02 0.05 -0.13 0.07 -0.02 27 1 -0.02 0.01 0.01 0.02 -0.01 -0.03 0.19 -0.23 -0.09 28 1 -0.03 0.01 -0.01 0.14 0.15 -0.29 0.29 -0.08 0.20 29 1 0.01 0.00 0.01 0.08 0.16 -0.33 -0.16 0.01 0.07 30 7 0.01 -0.01 0.00 -0.03 0.01 0.01 -0.23 0.12 -0.02 37 38 39 A A A Frequencies -- 1004.9351 1020.9957 1024.1445 Red. masses -- 1.3774 5.8327 1.3030 Frc consts -- 0.8196 3.5824 0.8052 IR Inten -- 0.9250 0.1928 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 1 0.01 0.00 0.00 -0.05 -0.03 0.01 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 6 6 0.07 -0.06 0.02 -0.07 0.05 0.38 0.01 -0.01 0.03 7 6 -0.06 0.05 -0.02 -0.17 -0.27 -0.23 0.03 -0.04 -0.01 8 6 -0.08 0.06 -0.02 -0.01 -0.06 -0.05 -0.05 0.04 -0.02 9 1 -0.40 0.34 -0.10 0.04 0.07 0.41 -0.13 0.11 -0.01 10 6 0.06 -0.05 0.01 0.01 0.00 0.08 -0.07 0.06 -0.01 11 1 0.30 -0.28 0.12 -0.09 -0.29 -0.29 -0.21 0.18 -0.10 12 6 0.02 0.00 0.00 0.20 0.24 -0.16 0.08 -0.05 0.01 13 1 0.41 -0.36 0.12 -0.08 0.06 -0.12 0.30 -0.25 0.07 14 1 -0.31 0.27 -0.08 -0.06 0.15 0.04 0.44 -0.37 0.12 15 1 -0.07 0.07 -0.02 0.35 0.14 -0.12 -0.44 0.37 -0.14 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 7 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1039.9692 1053.5377 1054.8063 Red. masses -- 1.3816 2.0938 1.9785 Frc consts -- 0.8804 1.3693 1.2970 IR Inten -- 2.0520 4.4214 2.7167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.04 -0.05 -0.01 0.02 -0.01 0.02 0.00 -0.03 20 6 -0.05 -0.06 0.09 -0.12 -0.05 -0.03 0.09 0.01 0.10 21 6 0.02 0.04 -0.06 -0.04 0.11 0.04 0.03 -0.09 -0.06 22 6 0.02 0.01 -0.05 0.02 -0.04 -0.12 0.03 0.11 -0.04 23 1 0.16 0.33 -0.54 -0.14 0.20 -0.20 0.29 0.08 -0.27 24 6 -0.02 -0.04 0.08 0.06 0.08 0.01 -0.03 -0.03 -0.07 25 1 -0.12 -0.17 0.31 -0.15 0.12 -0.01 0.12 -0.12 0.01 26 6 0.03 0.02 -0.05 0.12 -0.13 0.10 -0.17 0.02 0.07 27 1 -0.07 -0.13 0.20 -0.23 -0.31 0.33 -0.09 -0.17 0.51 28 1 0.14 0.21 -0.37 -0.10 0.03 0.32 -0.06 -0.22 0.14 29 1 -0.08 -0.15 0.32 0.33 0.18 -0.50 -0.01 0.30 -0.51 30 7 0.00 0.01 -0.01 -0.03 0.01 0.01 0.02 -0.02 0.01 43 44 45 A A A Frequencies -- 1059.6018 1101.6131 1102.7530 Red. masses -- 2.1929 1.8577 1.7355 Frc consts -- 1.4506 1.3283 1.2435 IR Inten -- 11.9123 58.2868 2.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.02 -0.01 -0.03 -0.01 0.11 0.04 0.00 -0.03 -0.01 4 1 0.08 -0.01 -0.04 -0.14 0.12 0.06 0.03 -0.03 -0.01 5 6 -0.02 -0.02 0.01 0.05 0.05 0.03 -0.01 -0.02 -0.01 6 6 -0.04 -0.06 -0.01 0.05 0.04 -0.09 -0.01 -0.01 0.03 7 6 -0.02 -0.02 0.07 -0.06 -0.07 0.01 0.02 0.02 0.00 8 6 0.05 0.10 0.15 -0.05 -0.07 -0.03 0.02 0.02 0.01 9 1 -0.26 -0.31 -0.03 0.25 0.23 -0.08 -0.07 -0.07 0.02 10 6 -0.01 -0.06 -0.17 0.01 0.01 -0.06 0.00 0.00 0.02 11 1 -0.24 -0.10 0.36 -0.29 -0.19 0.36 0.09 0.06 -0.11 12 6 0.10 0.10 -0.07 0.02 0.04 0.06 -0.01 -0.01 -0.02 13 1 -0.14 -0.01 0.48 -0.19 -0.17 0.20 0.06 0.05 -0.06 14 1 -0.24 -0.38 -0.20 0.14 0.11 -0.05 -0.04 -0.03 0.01 15 1 0.11 0.10 -0.09 0.08 0.26 0.47 -0.02 -0.08 -0.14 16 8 0.00 0.02 0.01 0.00 -0.08 -0.04 0.00 0.02 0.01 17 1 0.00 0.02 0.00 -0.03 0.04 -0.02 0.00 0.00 0.01 18 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 19 1 0.00 -0.01 0.00 -0.01 0.04 0.02 -0.05 0.11 0.05 20 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.11 -0.08 -0.08 21 6 0.00 0.00 0.00 0.02 0.01 0.01 0.05 0.05 0.04 22 6 0.00 0.01 0.00 0.02 0.00 0.01 0.07 0.01 0.02 23 1 0.01 0.00 0.00 -0.06 0.01 -0.02 -0.15 -0.03 -0.07 24 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.05 -0.08 -0.07 25 1 0.01 0.00 0.00 0.12 0.02 0.05 0.37 0.06 0.17 26 6 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 0.05 0.03 27 1 0.00 0.01 0.01 0.19 -0.01 0.07 0.61 -0.03 0.22 28 1 0.00 -0.01 0.00 0.02 -0.08 -0.03 0.12 -0.32 -0.12 29 1 -0.01 0.00 0.00 0.04 0.09 0.05 0.09 0.26 0.12 30 7 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 0.05 0.02 46 47 48 A A A Frequencies -- 1106.2915 1137.8971 1180.9483 Red. masses -- 1.7187 2.7885 1.1118 Frc consts -- 1.2394 2.1273 0.9136 IR Inten -- 6.9810 115.5831 0.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.24 0.14 0.01 0.00 -0.01 4 1 -0.01 0.01 0.00 -0.28 0.39 0.20 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.05 0.03 -0.03 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 -0.05 -0.04 0.03 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.05 0.06 -0.02 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.01 0.02 0.02 0.03 0.02 -0.04 9 1 0.01 0.01 0.00 -0.26 -0.35 0.01 -0.10 -0.12 -0.01 10 6 0.00 0.00 0.00 -0.03 -0.02 0.05 -0.03 -0.04 -0.01 11 1 -0.01 -0.01 0.01 0.21 0.12 -0.20 0.10 0.06 -0.17 12 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 0.03 0.06 13 1 -0.01 -0.01 0.01 0.02 0.03 0.01 0.24 0.16 -0.38 14 1 0.01 0.01 0.00 -0.21 -0.21 0.04 -0.31 -0.37 -0.03 15 1 0.00 0.01 0.02 -0.04 -0.16 -0.33 0.10 0.32 0.59 16 8 0.00 0.00 0.00 0.02 -0.18 -0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.11 0.23 0.00 -0.01 0.02 0.01 18 8 0.00 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.00 19 1 -0.10 -0.09 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.11 0.06 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.26 -0.36 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.25 0.16 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 26 6 -0.02 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.11 0.07 -0.02 0.01 0.00 0.00 0.00 0.00 28 1 0.39 -0.43 -0.09 -0.01 0.01 0.00 0.00 0.00 0.00 29 1 -0.18 -0.38 -0.23 0.00 -0.01 0.00 0.00 0.00 0.00 30 7 -0.05 -0.04 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1192.2816 1204.7731 1223.7027 Red. masses -- 1.1212 1.1486 2.1837 Frc consts -- 0.9390 0.9823 1.9266 IR Inten -- 7.5961 2.7717 94.5964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.08 -0.05 0.07 4 1 0.00 0.00 0.00 -0.01 0.09 -0.01 0.00 -0.47 0.03 5 6 0.00 0.00 0.00 -0.04 -0.03 0.03 0.17 0.17 -0.09 6 6 0.00 0.00 0.00 0.03 0.04 0.01 0.03 0.03 -0.02 7 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.04 0.04 -0.04 8 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.05 -0.07 -0.01 9 1 0.00 0.00 0.00 0.35 0.44 0.04 -0.11 -0.17 -0.05 10 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.05 -0.03 0.08 11 1 0.00 0.00 0.00 0.27 0.15 -0.44 0.01 0.02 0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 -0.22 -0.14 0.39 -0.23 -0.19 0.28 14 1 0.00 0.00 0.00 -0.24 -0.29 -0.05 -0.30 -0.34 0.06 15 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 17 1 0.00 0.00 0.00 -0.03 0.07 0.03 0.13 -0.45 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 21 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 0.10 0.04 0.00 0.01 0.00 0.06 -0.10 -0.03 24 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.13 0.01 0.05 0.00 0.00 0.00 0.09 0.01 0.04 26 6 -0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.48 -0.02 0.15 0.00 0.00 0.00 -0.04 0.00 -0.01 28 1 -0.30 0.39 0.10 0.00 0.00 0.00 -0.03 0.05 0.01 29 1 -0.25 -0.52 -0.34 0.00 0.00 0.00 0.00 -0.01 0.00 30 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 52 53 54 A A A Frequencies -- 1238.7677 1251.0136 1285.8108 Red. masses -- 1.2130 1.3779 1.0775 Frc consts -- 1.0967 1.2705 1.0496 IR Inten -- 29.1675 19.4633 67.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 -0.07 0.10 0.07 0.00 0.01 0.01 4 1 0.03 0.05 -0.01 0.86 -0.06 -0.14 0.04 -0.03 -0.01 5 6 -0.02 -0.02 0.01 -0.02 -0.07 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 8 6 0.01 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 9 1 0.02 0.02 0.01 0.12 0.11 0.04 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.02 0.02 -0.03 0.07 0.05 -0.08 0.00 0.00 0.00 14 1 0.02 0.03 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.11 -0.37 -0.12 0.01 -0.03 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 19 1 0.00 0.00 0.00 0.03 0.04 -0.03 -0.28 -0.46 0.82 20 6 0.01 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 21 6 0.06 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.27 -0.47 -0.19 -0.01 0.01 0.01 0.03 0.07 -0.10 24 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.52 0.06 0.22 -0.03 -0.01 -0.01 0.03 0.05 -0.09 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.37 0.03 -0.11 0.02 0.00 0.01 -0.01 0.00 0.00 28 1 -0.26 0.30 0.07 0.02 -0.02 0.00 0.00 -0.01 0.00 29 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 30 7 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.03 -0.06 55 56 57 A A A Frequencies -- 1317.7278 1335.1552 1360.0908 Red. masses -- 1.8531 3.6383 2.4530 Frc consts -- 1.8958 3.8213 2.6736 IR Inten -- 8.4294 32.2728 0.6114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.12 0.04 -0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 0.02 0.67 0.07 0.04 -0.06 -0.02 0.07 0.08 -0.01 5 6 0.03 -0.04 -0.18 0.01 0.00 0.00 0.01 0.03 0.05 6 6 0.03 0.05 0.03 0.00 0.00 0.00 -0.12 -0.14 0.00 7 6 0.00 0.02 0.03 0.00 0.00 0.00 0.10 0.07 -0.15 8 6 -0.04 -0.03 0.06 0.00 0.00 0.00 0.05 0.04 -0.08 9 1 0.16 0.21 0.04 0.00 -0.01 0.00 0.36 0.45 0.05 10 6 0.03 0.06 0.04 0.00 0.00 0.00 -0.07 -0.08 0.00 11 1 -0.18 -0.10 0.34 0.00 0.00 0.00 -0.27 -0.15 0.45 12 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.03 0.08 0.17 13 1 0.10 0.06 -0.17 -0.01 -0.01 0.01 0.08 0.05 -0.12 14 1 -0.25 -0.29 0.03 0.00 0.00 0.00 -0.13 -0.16 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.19 -0.36 16 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.22 0.01 -0.01 0.04 0.02 0.00 0.03 0.00 18 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 19 1 -0.02 -0.02 0.03 -0.14 -0.28 -0.22 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.16 0.06 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.18 0.03 0.07 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.15 0.01 0.06 0.00 0.00 0.00 23 1 0.00 0.01 0.00 -0.21 0.33 0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.09 0.14 0.04 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.41 0.03 0.16 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.05 -0.10 -0.07 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.30 0.04 -0.09 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.19 -0.21 -0.04 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.10 0.22 0.14 0.00 0.00 0.00 30 7 0.00 0.00 0.00 -0.10 -0.21 -0.15 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1380.7708 1383.4959 1388.9416 Red. masses -- 1.5202 1.9485 1.4168 Frc consts -- 1.7076 2.1974 1.6103 IR Inten -- 4.9220 711.0236 105.1209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.17 -0.02 0.07 0.07 0.00 0.03 2 8 0.00 0.00 0.00 -0.03 0.07 0.03 -0.01 0.02 0.01 3 6 -0.09 -0.10 0.00 0.06 0.00 0.02 0.02 0.01 0.01 4 1 0.41 0.59 -0.06 -0.20 0.49 0.11 -0.09 0.10 0.03 5 6 0.05 0.06 0.07 -0.02 0.00 0.02 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.03 0.02 -0.08 0.01 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.24 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 10 6 -0.06 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.11 0.06 -0.15 0.04 0.03 -0.06 0.01 0.00 -0.01 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 -0.12 0.27 0.00 0.01 0.01 0.01 0.01 -0.01 14 1 0.19 0.23 0.02 0.06 0.07 -0.01 0.00 0.01 0.00 15 1 0.03 0.08 0.16 0.00 0.01 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 -0.01 17 1 -0.06 0.22 0.04 0.17 -0.60 -0.22 0.05 -0.19 -0.07 18 8 0.00 0.00 0.01 -0.07 -0.06 -0.07 -0.03 -0.02 -0.02 19 1 -0.02 -0.01 0.00 0.14 0.03 0.07 0.01 -0.08 -0.06 20 6 0.01 -0.01 0.00 -0.04 0.05 0.01 0.06 -0.06 -0.02 21 6 -0.01 0.00 0.00 0.04 -0.01 0.01 -0.09 0.00 -0.03 22 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 23 1 -0.02 0.03 0.01 0.13 -0.20 -0.08 -0.26 0.44 0.17 24 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 25 1 0.03 0.00 0.01 -0.20 -0.03 -0.09 0.51 0.04 0.20 26 6 0.00 0.01 0.00 -0.02 -0.04 -0.03 0.03 0.08 0.05 27 1 -0.02 0.00 0.00 0.11 -0.02 0.03 -0.26 0.01 -0.09 28 1 0.00 -0.01 0.00 -0.01 0.03 0.01 0.17 -0.21 -0.05 29 1 -0.01 -0.02 -0.01 0.05 0.11 0.08 -0.14 -0.29 -0.20 30 7 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 61 62 63 A A A Frequencies -- 1420.4022 1476.4456 1496.4572 Red. masses -- 2.5576 1.8451 2.2744 Frc consts -- 3.0403 2.3698 3.0009 IR Inten -- 511.4050 46.3779 18.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.03 0.09 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 2 8 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.15 0.04 -0.04 0.00 0.00 0.00 -0.02 -0.04 -0.02 4 1 0.14 -0.47 -0.14 0.01 -0.01 0.00 0.17 0.21 -0.04 5 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.03 0.08 0.14 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 -0.09 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.09 0.01 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.10 -0.10 0.05 9 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.11 -0.18 -0.12 10 6 0.01 0.02 0.00 0.00 0.00 0.00 0.08 0.07 -0.08 11 1 0.00 -0.02 0.02 0.00 0.00 0.01 0.08 -0.01 -0.26 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 0.12 13 1 0.02 0.01 -0.03 0.00 0.00 0.01 0.14 0.05 -0.38 14 1 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.20 -0.27 -0.12 15 1 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.08 -0.28 -0.54 16 8 0.07 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.20 0.69 0.24 -0.01 0.05 0.02 0.00 0.00 0.00 18 8 -0.11 -0.07 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.10 0.00 0.04 0.17 0.39 0.28 -0.01 0.00 0.00 20 6 0.00 0.01 0.00 -0.08 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.05 -0.07 -0.02 0.00 0.00 0.00 22 6 0.01 -0.01 0.00 0.15 -0.05 0.02 0.00 0.00 0.00 23 1 0.03 -0.06 -0.02 0.03 -0.21 -0.11 0.00 0.00 0.00 24 6 0.00 0.01 0.00 -0.13 0.09 0.01 0.00 0.00 0.00 25 1 -0.04 -0.01 -0.02 -0.18 -0.10 -0.12 0.00 0.00 0.00 26 6 -0.01 -0.01 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 27 1 0.01 -0.01 0.00 -0.38 -0.04 -0.15 -0.01 0.00 0.00 28 1 0.01 -0.01 0.00 0.18 -0.32 -0.11 0.00 0.00 0.00 29 1 0.00 0.01 0.00 -0.18 -0.37 -0.26 0.00 0.00 0.00 30 7 -0.02 0.01 0.00 0.03 0.06 0.04 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1539.0487 1543.4675 1637.1653 Red. masses -- 2.0485 2.3248 2.8398 Frc consts -- 2.8589 3.2631 4.4847 IR Inten -- 99.2057 9.1269 4.8982 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 4 1 -0.01 0.01 0.00 -0.04 -0.04 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.10 0.09 -0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.06 -0.09 -0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.01 0.12 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.05 -0.02 0.15 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.31 0.35 -0.04 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.10 -0.13 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.24 0.18 -0.29 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.07 0.07 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.24 0.18 -0.34 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.33 0.38 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.09 0.10 -0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.01 -0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 1 -0.12 0.06 -0.01 -0.01 0.00 0.00 -0.26 -0.50 -0.37 20 6 0.03 -0.11 -0.05 0.00 0.00 0.00 -0.07 0.12 0.05 21 6 0.10 0.05 0.06 0.00 0.00 0.00 0.13 0.03 0.06 22 6 0.13 0.03 0.06 0.00 0.00 0.00 -0.05 -0.10 -0.07 23 1 -0.28 0.34 0.10 -0.01 0.01 0.00 0.13 -0.19 -0.06 24 6 0.06 -0.13 -0.05 0.00 0.00 0.00 -0.04 -0.11 -0.08 25 1 -0.45 0.03 -0.14 -0.01 0.00 0.00 -0.25 0.00 -0.09 26 6 -0.10 0.04 -0.01 0.00 0.00 0.00 0.10 0.22 0.15 27 1 -0.45 0.07 -0.12 -0.01 0.00 0.00 0.03 -0.13 -0.06 28 1 -0.32 0.34 0.07 0.00 0.00 0.00 -0.13 -0.03 -0.06 29 1 -0.11 0.07 0.00 0.00 0.00 0.00 -0.17 -0.35 -0.24 30 7 -0.07 0.03 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.03 67 68 69 A A A Frequencies -- 1663.4425 1671.5373 1684.1312 Red. masses -- 6.0467 6.4129 5.8746 Frc consts -- 9.8580 10.5570 9.8171 IR Inten -- 3.0732 500.8015 51.5855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.07 0.44 0.26 0.04 -0.11 -0.06 2 8 -0.01 0.02 0.01 0.07 -0.26 -0.14 -0.02 0.07 0.03 3 6 -0.01 -0.02 -0.03 0.03 -0.03 -0.02 0.01 0.03 -0.01 4 1 0.15 0.14 -0.05 -0.09 0.11 0.03 0.05 -0.03 -0.02 5 6 0.05 0.15 0.30 -0.04 -0.02 0.05 -0.14 -0.14 0.09 6 6 -0.09 -0.15 -0.13 0.06 0.06 -0.03 0.20 0.23 -0.04 7 6 0.04 -0.03 -0.22 0.05 0.04 -0.07 0.17 0.15 -0.20 8 6 -0.02 0.04 0.23 -0.05 -0.04 0.07 -0.16 -0.14 0.17 9 1 0.19 0.19 -0.12 -0.07 -0.07 -0.04 -0.23 -0.31 -0.09 10 6 0.08 0.14 0.15 -0.05 -0.05 0.03 -0.19 -0.21 0.05 11 1 -0.19 -0.17 0.13 -0.05 -0.02 0.10 -0.14 -0.05 0.34 12 6 -0.05 -0.17 -0.33 0.02 0.02 -0.04 0.09 0.09 -0.05 13 1 0.17 0.18 -0.07 0.05 0.03 -0.10 0.10 0.03 -0.28 14 1 -0.15 -0.13 0.15 0.05 0.07 0.04 0.18 0.24 0.09 15 1 0.07 0.20 0.38 0.03 0.04 0.00 0.09 0.09 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.05 -0.13 -0.05 0.00 0.02 0.00 18 8 0.00 0.01 0.00 -0.01 -0.06 -0.04 -0.01 0.01 0.00 19 1 -0.04 0.03 0.00 0.47 -0.37 -0.03 -0.14 0.11 0.01 20 6 0.01 0.00 0.00 -0.08 0.06 0.01 0.03 -0.03 0.00 21 6 0.01 0.00 0.00 -0.09 0.00 -0.03 0.04 0.00 0.01 22 6 -0.01 0.00 0.00 0.11 -0.03 0.02 -0.05 0.01 -0.01 23 1 -0.01 0.02 0.01 0.08 -0.22 -0.09 -0.03 0.08 0.03 24 6 -0.01 0.00 0.00 0.08 -0.04 0.00 -0.04 0.02 0.00 25 1 0.00 0.00 0.00 0.09 0.01 0.03 -0.05 -0.01 -0.02 26 6 0.00 0.00 0.00 -0.05 0.01 -0.01 0.02 0.00 0.01 27 1 0.01 0.00 0.00 -0.09 -0.03 -0.05 0.04 0.01 0.02 28 1 0.00 0.00 0.00 0.00 0.07 0.04 0.00 -0.03 -0.02 29 1 0.00 0.00 0.00 -0.05 0.04 0.00 0.02 -0.02 0.00 30 7 0.00 0.00 0.00 -0.03 0.06 0.02 0.00 -0.01 -0.01 70 71 72 A A A Frequencies -- 1707.4272 1761.8338 2116.2829 Red. masses -- 5.2966 1.6075 1.3007 Frc consts -- 9.0978 2.9399 3.4322 IR Inten -- 35.2128 186.4371 4913.3091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 0.09 -0.03 0.03 0.01 -0.02 -0.06 -0.05 2 8 0.02 -0.08 -0.05 0.01 -0.01 -0.01 0.00 0.03 0.02 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.08 -0.03 0.00 0.02 0.01 -0.01 0.08 0.03 18 8 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.03 0.01 0.02 19 1 -0.21 -0.09 -0.12 0.40 0.69 0.53 0.85 -0.50 0.01 20 6 0.20 -0.20 -0.04 0.05 0.03 0.04 0.01 -0.01 0.00 21 6 0.28 -0.07 0.06 0.02 0.05 0.04 0.02 -0.01 0.00 22 6 -0.23 0.08 -0.04 -0.06 -0.01 -0.03 0.00 0.00 0.00 23 1 -0.13 0.33 0.15 0.04 0.07 0.06 0.00 0.01 0.01 24 6 -0.21 0.17 0.02 0.01 -0.05 -0.02 0.00 0.00 0.00 25 1 -0.39 -0.13 -0.21 -0.01 0.06 0.03 -0.02 -0.02 -0.02 26 6 0.11 -0.06 0.00 0.03 0.05 0.04 0.00 0.00 0.00 27 1 0.22 0.07 0.12 0.09 -0.02 0.02 0.01 0.00 0.00 28 1 0.10 -0.25 -0.10 -0.06 0.04 0.00 0.01 -0.01 0.00 29 1 0.13 -0.07 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.00 30 7 -0.11 0.09 0.01 -0.07 -0.11 -0.09 -0.10 0.06 0.00 73 74 75 A A A Frequencies -- 3075.8013 3209.2019 3215.1738 Red. masses -- 1.0850 1.0854 1.0883 Frc consts -- 6.0475 6.5864 6.6287 IR Inten -- 39.8293 2.2021 2.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 -0.06 0.97 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.01 0.00 -0.05 7 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 8 6 0.00 0.00 0.00 0.02 0.03 0.02 0.01 0.02 0.02 9 1 0.00 0.00 -0.01 -0.09 0.04 0.46 -0.11 0.05 0.62 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 0.05 11 1 0.00 0.00 0.00 -0.09 -0.14 -0.11 0.16 0.26 0.19 12 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.01 0.01 -0.01 13 1 0.00 0.00 0.00 -0.24 -0.37 -0.29 -0.13 -0.20 -0.16 14 1 0.00 0.00 0.00 -0.08 0.04 0.42 0.10 -0.05 -0.55 15 1 0.00 0.00 0.00 0.34 0.33 -0.23 -0.17 -0.17 0.12 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3223.0454 3230.9397 3238.9122 Red. masses -- 1.0917 1.0951 1.0990 Frc consts -- 6.6818 6.7356 6.7928 IR Inten -- 22.4975 45.2635 19.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 0.02 7 6 0.02 0.03 0.03 -0.03 -0.04 -0.03 -0.02 -0.02 -0.02 8 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.02 0.03 0.03 9 1 -0.09 0.04 0.46 -0.06 0.02 0.32 0.04 -0.02 -0.22 10 6 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.05 11 1 -0.24 -0.39 -0.29 0.28 0.45 0.34 0.16 0.27 0.20 12 6 0.03 0.03 -0.02 -0.01 -0.01 0.01 0.03 0.03 -0.02 13 1 0.14 0.22 0.17 0.25 0.39 0.30 -0.22 -0.34 -0.27 14 1 -0.05 0.03 0.28 -0.08 0.03 0.39 -0.09 0.04 0.50 15 1 -0.35 -0.35 0.24 0.11 0.11 -0.08 -0.36 -0.35 0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3243.5952 3247.3146 3259.4371 Red. masses -- 1.0922 1.0928 1.0934 Frc consts -- 6.7701 6.7897 6.8443 IR Inten -- 41.7899 15.4954 0.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 -0.02 -0.03 -0.05 -0.02 -0.03 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 22 6 0.00 0.03 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 23 1 0.58 0.26 0.35 0.51 0.23 0.30 0.10 0.04 0.06 24 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.03 -0.04 25 1 0.01 -0.03 -0.02 -0.02 0.09 0.04 0.08 -0.34 -0.16 26 6 0.04 -0.02 0.00 -0.05 0.03 0.00 -0.02 0.02 0.00 27 1 0.04 -0.31 -0.16 -0.01 0.05 0.03 -0.04 0.28 0.14 28 1 0.17 0.10 0.11 -0.25 -0.15 -0.17 0.59 0.36 0.40 29 1 -0.48 0.25 -0.03 0.60 -0.31 0.04 0.28 -0.15 0.01 30 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3266.5825 3274.8823 3733.6751 Red. masses -- 1.0980 1.0991 1.0652 Frc consts -- 6.9029 6.9453 8.7488 IR Inten -- 3.3872 0.6677 236.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.18 0.45 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 0.00 0.00 0.00 22 6 0.01 -0.07 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.16 0.07 0.09 -0.03 -0.01 -0.02 0.00 0.00 0.00 24 6 0.01 0.01 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 25 1 -0.05 0.21 0.10 -0.18 0.78 0.37 0.00 0.00 0.00 26 6 0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 27 1 -0.09 0.77 0.39 0.01 -0.10 -0.05 0.00 0.00 0.00 28 1 -0.08 -0.05 -0.06 0.32 0.19 0.21 0.00 0.00 0.00 29 1 -0.32 0.16 -0.02 0.11 -0.06 0.01 0.00 0.00 0.00 30 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 7 and mass 14.00307 Molecular mass: 231.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1781.750689527.37202********** X 0.99999 0.00339 0.00043 Y -0.00341 0.99928 0.03772 Z -0.00030 -0.03772 0.99929 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04861 0.00909 0.00861 Rotational constants (GHZ): 1.01290 0.18943 0.17937 Zero-point vibrational energy 631649.1 (Joules/Mol) 150.96775 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.01 36.37 55.31 89.68 109.23 (Kelvin) 139.12 172.00 189.00 232.58 312.98 358.09 509.37 562.03 590.18 601.81 604.77 663.51 713.18 770.24 870.02 893.14 909.50 950.10 992.80 1013.89 1033.71 1086.31 1127.41 1151.74 1254.64 1276.58 1321.76 1331.99 1383.13 1433.32 1442.03 1445.88 1468.98 1473.51 1496.28 1515.80 1517.63 1524.53 1584.97 1586.61 1591.70 1637.18 1699.12 1715.43 1733.40 1760.63 1782.31 1799.93 1849.99 1895.91 1920.99 1956.86 1986.62 1990.54 1998.37 2043.64 2124.27 2153.07 2214.35 2220.70 2355.51 2393.32 2404.97 2423.09 2456.60 2534.88 3044.86 4425.39 4617.32 4625.91 4637.24 4648.60 4660.07 4666.80 4672.16 4689.60 4699.88 4711.82 5371.92 Zero-point correction= 0.240582 (Hartree/Particle) Thermal correction to Energy= 0.255667 Thermal correction to Enthalpy= 0.256612 Thermal correction to Gibbs Free Energy= 0.194740 Sum of electronic and zero-point Energies= -783.212783 Sum of electronic and thermal Energies= -783.197698 Sum of electronic and thermal Enthalpies= -783.196754 Sum of electronic and thermal Free Energies= -783.258626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.434 55.967 130.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.215 Rotational 0.889 2.981 33.501 Vibrational 158.656 50.005 54.505 Vibration 1 0.593 1.986 6.618 Vibration 2 0.593 1.985 6.169 Vibration 3 0.594 1.982 5.338 Vibration 4 0.597 1.972 4.382 Vibration 5 0.599 1.965 3.994 Vibration 6 0.603 1.952 3.520 Vibration 7 0.609 1.933 3.108 Vibration 8 0.612 1.922 2.926 Vibration 9 0.622 1.889 2.530 Vibration 10 0.646 1.814 1.980 Vibration 11 0.662 1.765 1.738 Vibration 12 0.730 1.567 1.148 Vibration 13 0.758 1.490 0.998 Vibration 14 0.774 1.448 0.926 Vibration 15 0.781 1.431 0.898 Vibration 16 0.783 1.426 0.891 Vibration 17 0.819 1.336 0.763 Vibration 18 0.851 1.260 0.669 Vibration 19 0.890 1.172 0.575 Vibration 20 0.963 1.022 0.442 Vibration 21 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.266810D-89 -89.573797 -206.251291 Total V=0 0.121955D+22 21.086200 48.552769 Vib (Bot) 0.413036-104 -104.384012 -240.353070 Vib (Bot) 1 0.102733D+02 1.011711 2.329550 Vib (Bot) 2 0.819339D+01 0.913464 2.103328 Vib (Bot) 3 0.538233D+01 0.730970 1.683121 Vib (Bot) 4 0.331223D+01 0.520121 1.197623 Vib (Bot) 5 0.271424D+01 0.433648 0.998511 Vib (Bot) 6 0.212380D+01 0.327113 0.753206 Vib (Bot) 7 0.170960D+01 0.232894 0.536259 Vib (Bot) 8 0.155139D+01 0.190720 0.439148 Vib (Bot) 9 0.125002D+01 0.096916 0.223157 Vib (Bot) 10 0.910228D+00 -0.040850 -0.094060 Vib (Bot) 11 0.784593D+00 -0.105356 -0.242591 Vib (Bot) 12 0.519774D+00 -0.284185 -0.654360 Vib (Bot) 13 0.459390D+00 -0.337818 -0.777855 Vib (Bot) 14 0.431252D+00 -0.365269 -0.841063 Vib (Bot) 15 0.420342D+00 -0.376398 -0.866687 Vib (Bot) 16 0.417628D+00 -0.379210 -0.873163 Vib (Bot) 17 0.368467D+00 -0.433602 -0.998405 Vib (Bot) 18 0.332837D+00 -0.477769 -1.100103 Vib (Bot) 19 0.297253D+00 -0.526874 -1.213173 Vib (Bot) 20 0.245740D+00 -0.609523 -1.403479 Vib (Bot) 21 0.235390D+00 -0.628211 -1.446509 Vib (V=0) 0.188793D+07 6.275985 14.450989 Vib (V=0) 1 0.107855D+02 1.032839 2.378200 Vib (V=0) 2 0.870863D+01 0.939950 2.164315 Vib (V=0) 3 0.590550D+01 0.771257 1.775884 Vib (V=0) 4 0.384976D+01 0.585434 1.348011 Vib (V=0) 5 0.325991D+01 0.513205 1.181698 Vib (V=0) 6 0.268186D+01 0.428436 0.986511 Vib (V=0) 7 0.228122D+01 0.358166 0.824708 Vib (V=0) 8 0.212997D+01 0.328373 0.756107 Vib (V=0) 9 0.184631D+01 0.266304 0.613187 Vib (V=0) 10 0.153852D+01 0.187102 0.430818 Vib (V=0) 11 0.143037D+01 0.155448 0.357932 Vib (V=0) 12 0.122122D+01 0.086796 0.199854 Vib (V=0) 13 0.117900D+01 0.071513 0.164666 Vib (V=0) 14 0.116029D+01 0.064565 0.148667 Vib (V=0) 15 0.115321D+01 0.061910 0.142552 Vib (V=0) 16 0.115147D+01 0.061253 0.141040 Vib (V=0) 17 0.112110D+01 0.049645 0.114312 Vib (V=0) 18 0.110065D+01 0.041649 0.095901 Vib (V=0) 19 0.108169D+01 0.034101 0.078521 Vib (V=0) 20 0.105713D+01 0.024126 0.055553 Vib (V=0) 21 0.105264D+01 0.022279 0.051299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.138078D+09 8.140126 18.743332 Rotational 0.467831D+07 6.670089 15.358448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108829 0.000051251 0.000025793 2 8 0.000038455 -0.000053887 -0.000030127 3 6 0.000029427 -0.000007690 0.000010021 4 1 0.000000008 -0.000011153 -0.000009108 5 6 -0.000007578 -0.000003446 0.000005621 6 6 0.000000735 -0.000012991 0.000006178 7 6 -0.000000945 -0.000000431 -0.000005468 8 6 0.000005744 0.000005819 0.000008222 9 1 -0.000001035 -0.000012078 0.000006076 10 6 -0.000003463 0.000000086 -0.000009868 11 1 -0.000001138 0.000005658 -0.000012875 12 6 0.000008295 0.000009162 0.000006292 13 1 0.000002757 -0.000006560 0.000012140 14 1 0.000001736 0.000010438 -0.000001822 15 1 0.000003202 0.000004619 0.000008300 16 8 -0.000039771 -0.000001532 -0.000019332 17 1 0.000027970 -0.000005656 -0.000011610 18 8 0.000048007 -0.000027959 -0.000014346 19 1 -0.000013786 0.000001429 -0.000013280 20 6 0.000010641 -0.000015034 -0.000004934 21 6 0.000020019 -0.000005252 -0.000003895 22 6 0.000000686 0.000010094 0.000013323 23 1 -0.000006196 -0.000000482 0.000009031 24 6 -0.000012837 0.000001861 -0.000008310 25 1 -0.000003038 0.000004119 -0.000010722 26 6 -0.000008024 0.000006913 0.000002143 27 1 0.000001791 0.000000393 0.000012024 28 1 -0.000001872 0.000009153 -0.000003980 29 1 -0.000001019 0.000007444 0.000007613 30 7 0.000010056 0.000035713 0.000026901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108829 RMS 0.000019427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063901 RMS 0.000010016 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00121 0.00213 0.00383 0.01102 0.01180 Eigenvalues --- 0.01576 0.01639 0.01653 0.01763 0.01771 Eigenvalues --- 0.01782 0.01820 0.01883 0.02071 0.02354 Eigenvalues --- 0.02423 0.02522 0.02534 0.02692 0.02734 Eigenvalues --- 0.02847 0.02918 0.02947 0.03080 0.03226 Eigenvalues --- 0.03701 0.05353 0.06275 0.07017 0.07307 Eigenvalues --- 0.09853 0.10887 0.10967 0.11375 0.11481 Eigenvalues --- 0.11910 0.12249 0.12387 0.12774 0.12864 Eigenvalues --- 0.13160 0.16484 0.17477 0.18515 0.19035 Eigenvalues --- 0.19316 0.19479 0.19598 0.20590 0.20839 Eigenvalues --- 0.21087 0.22185 0.23476 0.26086 0.28840 Eigenvalues --- 0.29455 0.30440 0.33206 0.35178 0.36440 Eigenvalues --- 0.36593 0.36682 0.36800 0.36939 0.37025 Eigenvalues --- 0.37173 0.37382 0.37512 0.37650 0.40690 Eigenvalues --- 0.42276 0.42699 0.43123 0.44407 0.46159 Eigenvalues --- 0.48315 0.48350 0.50577 0.51175 0.51967 Eigenvalues --- 0.52942 0.54806 0.56698 0.795011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 68.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071206 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34097 0.00006 0.00000 0.00006 0.00006 2.34103 R2 2.92258 -0.00002 0.00000 -0.00015 -0.00015 2.92244 R3 2.42090 0.00002 0.00000 0.00007 0.00007 2.42097 R4 2.07256 0.00000 0.00000 0.00002 0.00002 2.07258 R5 2.87126 -0.00001 0.00000 -0.00002 -0.00002 2.87124 R6 2.66634 -0.00001 0.00000 -0.00001 -0.00001 2.66633 R7 2.63809 -0.00001 0.00000 0.00000 0.00000 2.63809 R8 2.63918 -0.00002 0.00000 -0.00005 -0.00005 2.63913 R9 2.63432 -0.00001 0.00000 -0.00004 -0.00004 2.63428 R10 2.05319 0.00000 0.00000 -0.00001 -0.00001 2.05318 R11 2.63318 -0.00001 0.00000 0.00000 0.00000 2.63318 R12 2.05160 0.00000 0.00000 -0.00002 -0.00002 2.05159 R13 2.63481 -0.00001 0.00000 0.00000 0.00000 2.63480 R14 2.05190 0.00000 0.00000 -0.00001 -0.00001 2.05189 R15 2.63580 -0.00001 0.00000 -0.00004 -0.00004 2.63575 R16 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R17 2.05164 0.00000 0.00000 -0.00001 -0.00001 2.05163 R18 1.83533 0.00003 0.00000 0.00007 0.00007 1.83540 R19 2.75212 -0.00001 0.00000 -0.00099 -0.00099 2.75113 R20 2.09041 0.00000 0.00000 0.00029 0.00029 2.09070 R21 2.61742 -0.00001 0.00000 -0.00002 -0.00002 2.61740 R22 2.05154 0.00000 0.00000 0.00003 0.00003 2.05157 R23 2.53304 0.00000 0.00000 0.00004 0.00004 2.53308 R24 2.61395 -0.00002 0.00000 -0.00002 -0.00002 2.61393 R25 2.04654 0.00000 0.00000 -0.00001 -0.00001 2.04653 R26 2.53288 0.00000 0.00000 -0.00002 -0.00002 2.53286 R27 2.63182 -0.00001 0.00000 -0.00002 -0.00002 2.63180 R28 2.04591 0.00000 0.00000 0.00000 0.00000 2.04591 R29 2.63518 -0.00001 0.00000 -0.00002 -0.00002 2.63516 R30 2.04590 0.00000 0.00000 0.00000 0.00000 2.04590 R31 2.04927 0.00000 0.00000 -0.00001 -0.00001 2.04927 A1 2.08520 0.00002 0.00000 0.00013 0.00013 2.08532 A2 2.20168 -0.00003 0.00000 -0.00013 -0.00013 2.20155 A3 1.99631 0.00001 0.00000 0.00001 0.00001 1.99632 A4 1.86334 0.00000 0.00000 -0.00008 -0.00008 1.86326 A5 1.91558 0.00000 0.00000 0.00005 0.00005 1.91563 A6 1.92525 0.00000 0.00000 0.00001 0.00001 1.92526 A7 1.89892 0.00000 0.00000 -0.00001 -0.00001 1.89890 A8 1.90520 0.00000 0.00000 0.00005 0.00005 1.90524 A9 1.95315 0.00000 0.00000 -0.00002 -0.00002 1.95312 A10 2.10461 0.00000 0.00000 -0.00002 -0.00002 2.10460 A11 2.09964 -0.00001 0.00000 -0.00001 -0.00001 2.09962 A12 2.07861 0.00000 0.00000 0.00003 0.00003 2.07864 A13 2.10433 0.00000 0.00000 -0.00003 -0.00003 2.10430 A14 2.08736 0.00000 0.00000 0.00002 0.00002 2.08738 A15 2.09149 0.00000 0.00000 0.00001 0.00001 2.09150 A16 2.10235 0.00000 0.00000 -0.00002 -0.00002 2.10233 A17 2.08193 0.00000 0.00000 -0.00006 -0.00006 2.08187 A18 2.09885 0.00001 0.00000 0.00008 0.00008 2.09893 A19 2.09595 0.00000 0.00000 0.00001 0.00001 2.09596 A20 2.09082 0.00000 0.00000 0.00000 0.00000 2.09083 A21 2.09639 0.00000 0.00000 -0.00001 -0.00001 2.09638 A22 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A23 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08912 A24 2.09607 0.00000 0.00000 0.00001 0.00001 2.09609 A25 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 A26 2.09766 0.00000 0.00000 -0.00001 -0.00001 2.09765 A27 2.09838 0.00000 0.00000 0.00001 0.00001 2.09838 A28 1.82840 -0.00002 0.00000 -0.00012 -0.00012 1.82828 A29 1.94177 0.00005 0.00000 0.00107 0.00107 1.94284 A30 2.18300 0.00001 0.00000 0.00003 0.00003 2.18303 A31 2.09702 0.00000 0.00000 0.00003 0.00003 2.09705 A32 2.00316 -0.00001 0.00000 -0.00006 -0.00006 2.00310 A33 2.15045 0.00000 0.00000 0.00001 0.00001 2.15046 A34 2.10038 0.00000 0.00000 0.00000 0.00000 2.10038 A35 2.03236 0.00000 0.00000 0.00000 0.00000 2.03235 A36 2.07427 0.00000 0.00000 -0.00002 -0.00002 2.07425 A37 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 A38 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 A39 2.07182 0.00000 0.00000 0.00002 0.00002 2.07184 A40 2.09194 0.00000 0.00000 -0.00001 -0.00001 2.09193 A41 2.11943 0.00000 0.00000 -0.00002 -0.00002 2.11942 A42 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A43 2.09767 0.00000 0.00000 0.00002 0.00002 2.09769 A44 2.09498 0.00000 0.00000 -0.00002 -0.00002 2.09496 A45 2.05510 -0.00003 0.00000 -0.00044 -0.00044 2.05466 A46 2.09574 0.00003 0.00000 0.00048 0.00048 2.09621 A47 2.13235 0.00000 0.00000 -0.00003 -0.00003 2.13231 A48 3.12039 0.00000 0.00000 -0.00049 -0.00049 3.11990 A49 3.15144 0.00000 0.00000 0.00001 0.00001 3.15145 D1 -0.91182 0.00001 0.00000 -0.00004 -0.00004 -0.91186 D2 1.14349 0.00001 0.00000 -0.00007 -0.00007 1.14341 D3 -2.97980 0.00001 0.00000 -0.00006 -0.00006 -2.97986 D4 2.23065 0.00000 0.00000 -0.00030 -0.00030 2.23036 D5 -1.99723 0.00000 0.00000 -0.00033 -0.00033 -1.99756 D6 0.16267 0.00000 0.00000 -0.00032 -0.00032 0.16236 D7 -0.00685 0.00000 0.00000 -0.00003 -0.00003 -0.00688 D8 3.13379 0.00001 0.00000 0.00025 0.00025 3.13404 D9 -1.60810 0.00000 0.00000 0.00092 0.00092 -1.60717 D10 1.50607 0.00000 0.00000 0.00088 0.00088 1.50695 D11 0.42494 0.00000 0.00000 0.00085 0.00085 0.42578 D12 -2.74409 0.00000 0.00000 0.00080 0.00080 -2.74328 D13 2.53159 0.00000 0.00000 0.00088 0.00088 2.53248 D14 -0.63743 0.00000 0.00000 0.00084 0.00084 -0.63659 D15 -0.12107 0.00000 0.00000 0.00082 0.00082 -0.12025 D16 -2.16326 0.00000 0.00000 0.00088 0.00088 -2.16237 D17 2.01693 0.00001 0.00000 0.00088 0.00088 2.01781 D18 3.10686 0.00000 0.00000 -0.00003 -0.00003 3.10683 D19 -0.03320 0.00000 0.00000 -0.00006 -0.00006 -0.03326 D20 -0.00762 0.00000 0.00000 0.00001 0.00001 -0.00761 D21 3.13550 0.00000 0.00000 -0.00002 -0.00002 3.13548 D22 -3.10831 0.00000 0.00000 0.00004 0.00004 -3.10826 D23 0.04449 0.00000 0.00000 0.00007 0.00007 0.04457 D24 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D25 -3.12412 0.00000 0.00000 0.00003 0.00003 -3.12409 D26 0.00391 0.00000 0.00000 -0.00003 -0.00003 0.00388 D27 3.13825 0.00000 0.00000 0.00001 0.00001 3.13826 D28 -3.13922 0.00000 0.00000 0.00000 0.00000 -3.13922 D29 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D30 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D31 -3.13979 0.00000 0.00000 -0.00002 -0.00002 -3.13981 D32 3.12909 0.00000 0.00000 -0.00003 -0.00003 3.12906 D33 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00956 D34 0.00125 0.00000 0.00000 0.00003 0.00003 0.00128 D35 3.13648 0.00000 0.00000 0.00003 0.00003 3.13651 D36 -3.13307 0.00000 0.00000 -0.00001 -0.00001 -3.13307 D37 0.00216 0.00000 0.00000 -0.00001 -0.00001 0.00215 D38 -0.00260 0.00000 0.00000 -0.00002 -0.00002 -0.00262 D39 -3.13782 0.00000 0.00000 -0.00002 -0.00002 -3.13784 D40 3.13598 0.00000 0.00000 0.00001 0.00001 3.13599 D41 0.00076 0.00000 0.00000 0.00001 0.00001 0.00077 D42 -0.05866 0.00000 0.00000 0.00008 0.00008 -0.05858 D43 3.09039 0.00000 0.00000 -0.00001 -0.00001 3.09038 D44 3.13777 0.00000 0.00000 0.00004 0.00004 3.13781 D45 -0.00383 0.00000 0.00000 0.00004 0.00004 -0.00378 D46 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D47 3.14053 0.00000 0.00000 0.00001 0.00001 3.14054 D48 -3.13631 0.00000 0.00000 -0.00012 -0.00012 -3.13643 D49 0.00136 0.00000 0.00000 -0.00001 -0.00001 0.00135 D50 0.00777 0.00000 0.00000 -0.00014 -0.00014 0.00763 D51 -3.13774 0.00000 0.00000 -0.00004 -0.00004 -3.13778 D52 3.13966 0.00000 0.00000 0.00002 0.00002 3.13968 D53 -0.00242 0.00000 0.00000 0.00001 0.00001 -0.00241 D54 -0.00090 0.00000 0.00000 0.00002 0.00002 -0.00088 D55 3.14021 0.00000 0.00000 0.00001 0.00001 3.14022 D56 3.13722 0.00000 0.00000 0.00010 0.00010 3.13733 D57 -0.00036 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D58 -0.00340 0.00000 0.00000 0.00010 0.00010 -0.00329 D59 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14099 D60 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D61 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D62 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D63 -0.00063 0.00000 0.00000 0.00000 0.00000 -0.00063 D64 0.00115 0.00000 0.00000 -0.00002 -0.00002 0.00113 D65 -3.14001 0.00000 0.00000 -0.00002 -0.00002 -3.14002 D66 -3.13995 0.00000 0.00000 -0.00001 -0.00001 -3.13996 D67 0.00208 0.00000 0.00000 -0.00001 -0.00001 0.00207 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-7.193301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE013\Freq\RwB97XD\6-31++G(d,p)\C13H13N1O3\APB46\22-May-201 3\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31++G(d ,p) Freq\\AB24\\0,1\C,-0.2540867902,0.6316505827,-0.7532615676\O,0.032 2583052,-0.427356923,-1.3286845771\C,-1.680375919,1.2127430289,-0.8943 083745\H,-1.8956847592,1.2653617064,-1.9684280424\C,-2.6829541148,0.27 77351441,-0.2391785427\C,-3.3200686869,-0.7157891171,-0.9847370943\C,- 2.9545811085,0.3810814481,1.1268414189\C,-4.208732423,-1.5998278826,-0 .3747756971\H,-3.1190865958,-0.7999175971,-2.0491693819\C,-3.843639605 ,-0.5002111632,1.7388190834\H,-2.4733459084,1.1629096816,1.7063407471\ C,-4.4727156356,-1.4948946521,0.9902586757\H,-4.6997083746,-2.36590390 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 10 hours 10 minutes 58.5 seconds. File lengths (MBytes): RWF= 926 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 19:50:59 2013.