Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90466/Gau-24539.inp" -scrdir="/home/scan-user-1/run/90466/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6708645.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- ss stilbene jq411 nmr --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.59436 -6.60729 0.20543 C 2.88748 -6.53848 -1.15338 C 4.09683 -5.99162 -1.57259 C 5.01089 -5.5128 -0.63016 C 4.73785 -5.56577 0.74737 C 3.51252 -6.12725 1.14283 C 5.73435 -5.05689 1.7557 C 5.93475 -3.55777 1.91871 C 7.29712 -3.02759 2.2814 C 7.57237 -2.5214 3.56245 C 8.83446 -2.02129 3.8929 C 9.85041 -2.01387 2.94168 C 9.60333 -2.50472 1.66288 C 8.33899 -3.00397 1.33859 O 5.23389 -4.34229 2.89717 H 1.65209 -7.03354 0.53952 H 2.17466 -6.91142 -1.88398 H 4.33086 -5.93793 -2.63258 H 5.95257 -5.09194 -0.9761 H 3.2696 -6.18637 2.2025 H 6.58986 -5.7004 1.94077 H 5.31796 -2.90035 1.31239 H 6.78729 -2.52214 4.31681 H 9.02057 -1.63902 4.8931 H 10.83267 -1.62521 3.1968 H 10.39309 -2.49876 0.91623 H 8.16317 -3.38023 0.33307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 estimate D2E/DX2 ! ! R2 R(1,6) 1.3972 estimate D2E/DX2 ! ! R3 R(1,16) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3919 estimate D2E/DX2 ! ! R5 R(2,17) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.3975 estimate D2E/DX2 ! ! R7 R(3,18) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4053 estimate D2E/DX2 ! ! R9 R(4,19) 1.0879 estimate D2E/DX2 ! ! R10 R(5,6) 1.4047 estimate D2E/DX2 ! ! R11 R(5,7) 1.5062 estimate D2E/DX2 ! ! R12 R(6,20) 1.0888 estimate D2E/DX2 ! ! R13 R(7,8) 1.5212 estimate D2E/DX2 ! ! R14 R(7,15) 1.4367 estimate D2E/DX2 ! ! R15 R(7,21) 1.0864 estimate D2E/DX2 ! ! R16 R(8,9) 1.5062 estimate D2E/DX2 ! ! R17 R(8,15) 1.4367 estimate D2E/DX2 ! ! R18 R(8,22) 1.0864 estimate D2E/DX2 ! ! R19 R(9,10) 1.4047 estimate D2E/DX2 ! ! R20 R(9,14) 1.4053 estimate D2E/DX2 ! ! R21 R(10,11) 1.3972 estimate D2E/DX2 ! ! R22 R(10,23) 1.0888 estimate D2E/DX2 ! ! R23 R(11,12) 1.3918 estimate D2E/DX2 ! ! R24 R(11,24) 1.0868 estimate D2E/DX2 ! ! R25 R(12,13) 1.3919 estimate D2E/DX2 ! ! R26 R(12,25) 1.0867 estimate D2E/DX2 ! ! R27 R(13,14) 1.3975 estimate D2E/DX2 ! ! R28 R(13,26) 1.0868 estimate D2E/DX2 ! ! R29 R(14,27) 1.0879 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.976 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.1397 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.8843 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7665 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.0835 estimate D2E/DX2 ! ! A6 A(3,2,17) 120.15 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9874 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.016 estimate D2E/DX2 ! ! A9 A(4,3,18) 119.9965 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.4023 estimate D2E/DX2 ! ! A11 A(3,4,19) 118.9642 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.6334 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.4204 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.9926 estimate D2E/DX2 ! ! A15 A(6,5,7) 121.5809 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.446 estimate D2E/DX2 ! ! A17 A(1,6,20) 119.1902 estimate D2E/DX2 ! ! A18 A(5,6,20) 119.3633 estimate D2E/DX2 ! ! A19 A(5,7,8) 119.4614 estimate D2E/DX2 ! ! A20 A(5,7,15) 117.9999 estimate D2E/DX2 ! ! A21 A(5,7,21) 115.7793 estimate D2E/DX2 ! ! A22 A(8,7,21) 117.4993 estimate D2E/DX2 ! ! A23 A(15,7,21) 115.6955 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.4617 estimate D2E/DX2 ! ! A25 A(7,8,22) 117.5002 estimate D2E/DX2 ! ! A26 A(9,8,15) 117.9992 estimate D2E/DX2 ! ! A27 A(9,8,22) 115.7791 estimate D2E/DX2 ! ! A28 A(15,8,22) 115.695 estimate D2E/DX2 ! ! A29 A(8,9,10) 121.5802 estimate D2E/DX2 ! ! A30 A(8,9,14) 120.9935 estimate D2E/DX2 ! ! A31 A(10,9,14) 117.4202 estimate D2E/DX2 ! ! A32 A(9,10,11) 121.4455 estimate D2E/DX2 ! ! A33 A(9,10,23) 119.3631 estimate D2E/DX2 ! ! A34 A(11,10,23) 119.1909 estimate D2E/DX2 ! ! A35 A(10,11,12) 119.9764 estimate D2E/DX2 ! ! A36 A(10,11,24) 119.8837 estimate D2E/DX2 ! ! A37 A(12,11,24) 120.1399 estimate D2E/DX2 ! ! A38 A(11,12,13) 119.7671 estimate D2E/DX2 ! ! A39 A(11,12,25) 120.083 estimate D2E/DX2 ! ! A40 A(13,12,25) 120.1499 estimate D2E/DX2 ! ! A41 A(12,13,14) 119.986 estimate D2E/DX2 ! ! A42 A(12,13,26) 120.0165 estimate D2E/DX2 ! ! A43 A(14,13,26) 119.9974 estimate D2E/DX2 ! ! A44 A(9,14,13) 121.4035 estimate D2E/DX2 ! ! A45 A(9,14,27) 119.6332 estimate D2E/DX2 ! ! A46 A(13,14,27) 118.9632 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0511 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 179.9938 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.9702 estimate D2E/DX2 ! ! D4 D(16,1,2,17) -0.0276 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2028 estimate D2E/DX2 ! ! D6 D(2,1,6,20) 179.9298 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.7759 estimate D2E/DX2 ! ! D8 D(16,1,6,20) -0.0489 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0704 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 179.8618 estimate D2E/DX2 ! ! D11 D(17,2,3,4) 179.9869 estimate D2E/DX2 ! ! D12 D(17,2,3,18) -0.0808 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1633 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 179.7853 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 179.9045 estimate D2E/DX2 ! ! D16 D(18,3,4,19) -0.147 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4012 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 179.5147 estimate D2E/DX2 ! ! D19 D(19,4,5,6) -179.547 estimate D2E/DX2 ! ! D20 D(19,4,5,7) -0.4335 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.4211 estimate D2E/DX2 ! ! D22 D(4,5,6,20) 179.8524 estimate D2E/DX2 ! ! D23 D(7,5,6,1) -179.529 estimate D2E/DX2 ! ! D24 D(7,5,6,20) 0.7445 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 73.5818 estimate D2E/DX2 ! ! D26 D(4,5,7,15) 140.7328 estimate D2E/DX2 ! ! D27 D(4,5,7,21) -75.9319 estimate D2E/DX2 ! ! D28 D(6,5,7,8) -107.342 estimate D2E/DX2 ! ! D29 D(6,5,7,15) -40.1909 estimate D2E/DX2 ! ! D30 D(6,5,7,21) 103.1444 estimate D2E/DX2 ! ! D31 D(5,7,8,9) -147.1155 estimate D2E/DX2 ! ! D32 D(5,7,8,22) 1.8869 estimate D2E/DX2 ! ! D33 D(21,7,8,9) 1.885 estimate D2E/DX2 ! ! D34 D(21,7,8,22) 150.8874 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -107.3423 estimate D2E/DX2 ! ! D36 D(7,8,9,14) 73.5842 estimate D2E/DX2 ! ! D37 D(15,8,9,10) -40.1913 estimate D2E/DX2 ! ! D38 D(15,8,9,14) 140.7352 estimate D2E/DX2 ! ! D39 D(22,8,9,10) 103.1418 estimate D2E/DX2 ! ! D40 D(22,8,9,14) -75.9317 estimate D2E/DX2 ! ! D41 D(8,9,10,11) -179.5267 estimate D2E/DX2 ! ! D42 D(8,9,10,23) 0.7461 estimate D2E/DX2 ! ! D43 D(14,9,10,11) -0.4214 estimate D2E/DX2 ! ! D44 D(14,9,10,23) 179.8513 estimate D2E/DX2 ! ! D45 D(8,9,14,13) 179.5129 estimate D2E/DX2 ! ! D46 D(8,9,14,27) -0.4343 estimate D2E/DX2 ! ! D47 D(10,9,14,13) 0.4021 estimate D2E/DX2 ! ! D48 D(10,9,14,27) -179.5451 estimate D2E/DX2 ! ! D49 D(9,10,11,12) 0.2024 estimate D2E/DX2 ! ! D50 D(9,10,11,24) -179.7777 estimate D2E/DX2 ! ! D51 D(23,10,11,12) 179.9301 estimate D2E/DX2 ! ! D52 D(23,10,11,24) -0.05 estimate D2E/DX2 ! ! D53 D(10,11,12,13) 0.0519 estimate D2E/DX2 ! ! D54 D(10,11,12,25) 179.9942 estimate D2E/DX2 ! ! D55 D(24,11,12,13) -179.9681 estimate D2E/DX2 ! ! D56 D(24,11,12,25) -0.0258 estimate D2E/DX2 ! ! D57 D(11,12,13,14) -0.0708 estimate D2E/DX2 ! ! D58 D(11,12,13,26) 179.8597 estimate D2E/DX2 ! ! D59 D(25,12,13,14) 179.987 estimate D2E/DX2 ! ! D60 D(25,12,13,26) -0.0826 estimate D2E/DX2 ! ! D61 D(12,13,14,9) -0.1638 estimate D2E/DX2 ! ! D62 D(12,13,14,27) 179.7838 estimate D2E/DX2 ! ! D63 D(26,13,14,9) 179.9058 estimate D2E/DX2 ! ! D64 D(26,13,14,27) -0.1467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 149 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594360 -6.607290 0.205430 2 6 0 2.887480 -6.538480 -1.153380 3 6 0 4.096830 -5.991620 -1.572590 4 6 0 5.010890 -5.512800 -0.630160 5 6 0 4.737850 -5.565770 0.747370 6 6 0 3.512520 -6.127250 1.142830 7 6 0 5.734350 -5.056890 1.755700 8 6 0 5.934750 -3.557770 1.918710 9 6 0 7.297120 -3.027590 2.281400 10 6 0 7.572370 -2.521400 3.562450 11 6 0 8.834460 -2.021290 3.892900 12 6 0 9.850410 -2.013870 2.941680 13 6 0 9.603330 -2.504720 1.662880 14 6 0 8.338990 -3.003970 1.338590 15 8 0 5.233890 -4.342290 2.897170 16 1 0 1.652090 -7.033540 0.539520 17 1 0 2.174660 -6.911420 -1.883980 18 1 0 4.330860 -5.937930 -2.632580 19 1 0 5.952570 -5.091940 -0.976100 20 1 0 3.269600 -6.186370 2.202500 21 1 0 6.589860 -5.700400 1.940770 22 1 0 5.317960 -2.900350 1.312390 23 1 0 6.787290 -2.522140 4.316810 24 1 0 9.020570 -1.639020 4.893100 25 1 0 10.832670 -1.625210 3.196800 26 1 0 10.393090 -2.498760 0.916230 27 1 0 8.163170 -3.380230 0.333070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391768 0.000000 3 C 2.407866 1.391877 0.000000 4 C 2.781319 2.415502 1.397479 0.000000 5 C 2.443975 2.825400 2.444273 1.405328 0.000000 6 C 1.397203 2.415029 2.780885 2.401282 1.404664 7 C 3.829702 4.331573 3.825272 2.534478 1.506221 8 C 4.836642 5.254353 4.635812 3.342514 2.614703 9 C 6.264172 6.600681 5.820702 4.458733 3.917329 10 C 7.262552 7.766864 7.105663 5.752185 5.022685 11 C 8.577160 9.013130 8.251075 6.875202 6.264177 12 C 9.013148 9.258726 8.324951 6.958556 6.600701 13 C 8.251115 8.324973 7.276557 5.949545 5.820746 14 C 6.875227 6.958566 5.949533 4.609388 4.458763 15 O 4.398046 5.170672 4.898158 3.723155 2.522816 16 H 1.086820 2.153412 3.394607 3.868118 3.423370 17 H 2.152737 1.086726 2.153540 3.401823 3.912125 18 H 3.393785 2.152217 1.086845 2.157049 3.424647 19 H 3.869092 3.393919 2.146857 1.087915 2.161113 20 H 2.149747 3.395869 3.869566 3.392602 2.158311 21 H 4.449480 4.897322 4.317836 3.022916 2.207322 22 H 4.731254 5.022275 4.401161 3.269968 2.785721 23 H 7.153500 7.827035 7.345808 6.047492 5.119061 24 H 9.378386 9.908553 9.219191 7.847936 7.137796 25 H 10.081625 10.304869 9.337246 7.978227 7.659932 26 H 8.843384 8.771363 7.618214 6.359547 6.435589 27 H 6.437535 6.325898 5.194807 3.925880 4.084244 6 7 8 9 10 6 C 0.000000 7 C 2.541222 0.000000 8 C 3.615441 1.521214 0.000000 9 C 5.022692 2.614702 1.506216 0.000000 10 C 5.944670 3.615435 2.541209 1.404664 0.000000 11 C 7.262564 4.836649 3.829689 2.443969 1.397204 12 C 7.766892 5.254376 4.331569 2.825400 2.415038 13 C 7.105712 4.635860 3.825290 2.444292 2.780907 14 C 5.752218 3.342546 2.534483 1.405326 2.401277 15 O 3.037582 1.436686 1.436684 2.522801 3.037553 16 H 2.155584 4.695858 5.685448 7.137797 8.034129 17 H 3.400937 5.418297 6.312345 7.659904 8.835788 18 H 3.867718 4.690737 5.380694 6.435525 7.781932 19 H 3.393461 2.740726 3.276266 4.084197 5.461672 20 H 1.088763 2.747790 3.754078 5.119085 5.813372 21 H 3.207636 1.086395 2.240651 2.785706 3.701515 22 H 3.701520 2.240663 1.086395 2.207316 3.207606 23 H 5.813354 3.754054 2.747770 2.158310 1.088765 24 H 8.034136 5.685451 4.695837 3.423359 2.155576 25 H 8.835822 6.312374 5.418295 3.912127 3.400943 26 H 7.782000 5.380762 4.690764 3.424672 3.867745 27 H 5.461719 3.276314 2.740735 2.161108 3.393454 11 12 13 14 15 11 C 0.000000 12 C 1.391772 0.000000 13 C 2.407874 1.391873 0.000000 14 C 2.781304 2.415489 1.397487 0.000000 15 O 4.398025 5.170665 4.898177 3.723160 0.000000 16 H 9.378393 9.908578 9.219239 7.847967 5.062670 17 H 10.081600 10.304859 9.337256 7.978226 6.230466 18 H 8.843324 8.771320 7.618192 6.359514 5.825776 19 H 6.437495 6.325873 5.194802 3.925864 4.010074 20 H 7.153531 7.827081 7.345875 6.047539 2.782379 21 H 4.731267 5.022301 4.401204 3.269986 2.144252 22 H 4.449444 4.897299 4.317842 3.022920 2.144245 23 H 2.149757 3.395884 3.869590 3.392599 2.782333 24 H 1.086815 2.153413 3.394609 3.868098 5.062643 25 H 2.152737 1.086728 2.153538 3.401818 6.230461 26 H 3.393799 2.152224 1.086850 2.157070 5.825811 27 H 3.869075 3.393901 2.146852 1.087913 4.010093 16 17 18 19 20 16 H 0.000000 17 H 2.482206 0.000000 18 H 4.293994 2.481387 0.000000 19 H 4.955910 4.290380 2.467705 0.000000 20 H 2.469724 4.292308 4.956409 4.301116 0.000000 21 H 5.303050 5.965675 5.106372 3.047047 3.365828 22 H 5.578458 6.015463 5.075830 3.231560 3.973160 23 H 7.809669 8.887740 8.123773 5.942687 5.501912 24 H 10.116768 10.981507 9.854434 7.468788 7.809698 25 H 10.981540 11.345461 9.739341 7.297033 8.887792 26 H 9.854503 9.739370 7.821290 5.479390 8.123858 27 H 7.468832 7.297045 5.479371 3.087172 5.942745 21 22 23 24 25 21 H 0.000000 22 H 3.138928 0.000000 23 H 3.973145 3.365786 0.000000 24 H 5.578477 5.302995 2.469727 0.000000 25 H 6.015498 5.965652 4.292319 2.482203 0.000000 26 H 5.075898 5.106384 4.956439 4.294003 2.481395 27 H 3.231593 3.047060 4.301110 4.955887 4.290370 26 27 26 H 0.000000 27 H 2.467713 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -4.288392 0.743159 0.040893 2 6 0 -4.624873 -0.584972 -0.203786 3 6 0 -3.632786 -1.561223 -0.199571 4 6 0 -2.304179 -1.205835 0.048322 5 6 0 -1.936567 0.128225 0.293452 6 6 0 -2.958315 1.092117 0.288479 7 6 0 -0.503298 0.499434 0.570300 8 6 0 0.503287 0.499418 -0.570262 9 6 0 1.936553 0.128221 -0.293412 10 6 0 2.958290 1.092124 -0.288480 11 6 0 4.288378 0.743172 -0.040938 12 6 0 4.624880 -0.584956 0.203746 13 6 0 3.632816 -1.561226 0.199567 14 6 0 2.304196 -1.205832 -0.048294 15 8 0 0.000002 1.718253 0.000006 16 1 0 -5.058241 1.510302 0.039526 17 1 0 -5.658851 -0.858353 -0.396460 18 1 0 -3.891332 -2.599928 -0.387926 19 1 0 -1.542722 -1.982839 0.051165 20 1 0 -2.709275 2.135081 0.477189 21 1 0 -0.135903 0.257237 1.563585 22 1 0 0.135903 0.257226 -1.563553 23 1 0 2.709228 2.135083 -0.477200 24 1 0 5.058218 1.510318 -0.039632 25 1 0 5.658872 -0.858317 0.396392 26 1 0 3.891385 -2.599936 0.387893 27 1 0 1.542754 -1.982848 -0.051135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9902770 0.2672272 0.2400542 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.6604117533 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 858.6401679088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.47D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 14745267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 841 474. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2200. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 841 474. Error on total polarization charges = 0.00806 SCF Done: E(RB3LYP) = -615.939908624 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17093 -10.25214 -10.25190 -10.20330 -10.20330 Alpha occ. eigenvalues -- -10.19415 -10.19415 -10.19253 -10.19253 -10.19244 Alpha occ. eigenvalues -- -10.19244 -10.19166 -10.19166 -10.19082 -10.19082 Alpha occ. eigenvalues -- -1.07619 -0.85644 -0.85539 -0.76397 -0.76364 Alpha occ. eigenvalues -- -0.74468 -0.74467 -0.67332 -0.65100 -0.60437 Alpha occ. eigenvalues -- -0.60410 -0.58293 -0.58074 -0.52733 -0.51812 Alpha occ. eigenvalues -- -0.48227 -0.47656 -0.45715 -0.45275 -0.44703 Alpha occ. eigenvalues -- -0.43912 -0.41835 -0.41793 -0.40516 -0.40379 Alpha occ. eigenvalues -- -0.36948 -0.36319 -0.35806 -0.34740 -0.34170 Alpha occ. eigenvalues -- -0.34135 -0.30618 -0.28113 -0.25299 -0.25243 Alpha occ. eigenvalues -- -0.25119 -0.24461 Alpha virt. eigenvalues -- -0.00977 -0.00797 -0.00400 -0.00370 0.08805 Alpha virt. eigenvalues -- 0.08981 0.10205 0.10483 0.13461 0.13517 Alpha virt. eigenvalues -- 0.14007 0.15109 0.15571 0.16396 0.17022 Alpha virt. eigenvalues -- 0.17994 0.18646 0.19091 0.20779 0.21872 Alpha virt. eigenvalues -- 0.25282 0.25909 0.28176 0.29909 0.30591 Alpha virt. eigenvalues -- 0.30783 0.31935 0.33487 0.33934 0.34706 Alpha virt. eigenvalues -- 0.34932 0.46135 0.47661 0.49221 0.51374 Alpha virt. eigenvalues -- 0.52111 0.52591 0.52920 0.53524 0.54373 Alpha virt. eigenvalues -- 0.55560 0.55799 0.56402 0.58140 0.58308 Alpha virt. eigenvalues -- 0.58733 0.59390 0.59449 0.59509 0.60829 Alpha virt. eigenvalues -- 0.60967 0.61377 0.61485 0.61507 0.63119 Alpha virt. eigenvalues -- 0.64212 0.64607 0.65796 0.66799 0.69425 Alpha virt. eigenvalues -- 0.70112 0.73682 0.75421 0.77380 0.77871 Alpha virt. eigenvalues -- 0.78456 0.81084 0.81298 0.81500 0.82245 Alpha virt. eigenvalues -- 0.82996 0.83211 0.83850 0.84265 0.85217 Alpha virt. eigenvalues -- 0.86982 0.88749 0.90036 0.91562 0.94016 Alpha virt. eigenvalues -- 0.94414 0.96406 0.97362 1.00912 1.02821 Alpha virt. eigenvalues -- 1.02847 1.06547 1.07674 1.09138 1.09734 Alpha virt. eigenvalues -- 1.10404 1.15317 1.15681 1.15695 1.16535 Alpha virt. eigenvalues -- 1.18215 1.19411 1.23198 1.26031 1.26210 Alpha virt. eigenvalues -- 1.31214 1.33190 1.33222 1.37796 1.40393 Alpha virt. eigenvalues -- 1.40440 1.40844 1.41768 1.42393 1.42398 Alpha virt. eigenvalues -- 1.43607 1.44291 1.44625 1.46604 1.50655 Alpha virt. eigenvalues -- 1.59622 1.60064 1.64656 1.70424 1.71512 Alpha virt. eigenvalues -- 1.75022 1.77749 1.78276 1.78976 1.81074 Alpha virt. eigenvalues -- 1.83659 1.86085 1.86894 1.87789 1.87840 Alpha virt. eigenvalues -- 1.88079 1.91800 1.92398 1.94948 1.95767 Alpha virt. eigenvalues -- 1.96267 1.96876 1.97041 1.98468 1.99540 Alpha virt. eigenvalues -- 2.00327 2.00722 2.04360 2.04368 2.05407 Alpha virt. eigenvalues -- 2.05714 2.08879 2.10430 2.15479 2.15483 Alpha virt. eigenvalues -- 2.19884 2.26451 2.27350 2.28458 2.28755 Alpha virt. eigenvalues -- 2.30114 2.30834 2.32946 2.36096 2.36673 Alpha virt. eigenvalues -- 2.37175 2.38147 2.38989 2.39009 2.40972 Alpha virt. eigenvalues -- 2.41059 2.41705 2.44477 2.44653 2.45956 Alpha virt. eigenvalues -- 2.47693 2.48529 2.48987 2.49366 2.50158 Alpha virt. eigenvalues -- 2.50586 2.52654 2.56010 2.59213 2.59403 Alpha virt. eigenvalues -- 2.60399 2.62743 2.63612 2.64866 2.65094 Alpha virt. eigenvalues -- 2.66333 2.67557 2.73626 2.74738 2.76179 Alpha virt. eigenvalues -- 2.77658 2.78246 2.81608 2.87284 2.87598 Alpha virt. eigenvalues -- 2.91073 2.92756 2.95580 3.02625 3.02962 Alpha virt. eigenvalues -- 3.05301 3.06438 3.19006 3.19485 3.23558 Alpha virt. eigenvalues -- 3.23744 3.24343 3.25452 3.34247 3.35656 Alpha virt. eigenvalues -- 3.38581 3.39015 3.42463 3.42857 3.49967 Alpha virt. eigenvalues -- 3.50980 3.87569 3.88727 3.90635 4.13195 Alpha virt. eigenvalues -- 4.13449 4.15473 4.15601 4.17866 4.18934 Alpha virt. eigenvalues -- 4.37236 4.43123 4.43365 4.44830 4.49800 Alpha virt. eigenvalues -- 4.60019 4.82488 4.82991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843063 0.544100 -0.034243 -0.044752 -0.025095 0.512573 2 C 0.544100 4.817320 0.546521 -0.040288 -0.033613 -0.037840 3 C -0.034243 0.546521 4.836137 0.517397 -0.024953 -0.043621 4 C -0.044752 -0.040288 0.517397 4.920322 0.522052 -0.040491 5 C -0.025095 -0.033613 -0.024953 0.522052 4.820688 0.526072 6 C 0.512573 -0.037840 -0.043621 -0.040491 0.526072 4.912838 7 C 0.005560 0.000171 0.005402 -0.055958 0.328283 -0.051064 8 C -0.000111 0.000013 0.000189 -0.004067 -0.033075 0.000993 9 C 0.000003 0.000000 -0.000003 0.000408 -0.001526 -0.000057 10 C 0.000000 0.000000 0.000000 -0.000005 -0.000057 0.000004 11 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000002 -0.000003 0.000000 14 C 0.000000 0.000000 0.000002 0.000019 0.000408 -0.000005 15 O 0.000295 -0.000006 -0.000063 0.001798 -0.030544 -0.001311 16 H 0.371411 -0.041197 0.004484 0.000815 0.003795 -0.037981 17 H -0.040831 0.371038 -0.040850 0.004774 0.000705 0.004692 18 H 0.004550 -0.040735 0.370640 -0.036908 0.003513 0.000741 19 H 0.000409 0.004825 -0.040698 0.369703 -0.047391 0.005778 20 H -0.042318 0.004855 0.000382 0.006022 -0.044193 0.371107 21 H -0.000086 0.000018 -0.000214 0.000988 -0.044815 -0.000172 22 H -0.000048 0.000000 -0.000077 0.000066 0.004495 0.001043 23 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000004 0.000006 -0.000171 0.000004 7 8 9 10 11 12 1 C 0.005560 -0.000111 0.000003 0.000000 0.000000 0.000000 2 C 0.000171 0.000013 0.000000 0.000000 0.000000 0.000000 3 C 0.005402 0.000189 -0.000003 0.000000 0.000000 0.000000 4 C -0.055958 -0.004067 0.000408 -0.000005 0.000000 0.000000 5 C 0.328283 -0.033075 -0.001526 -0.000057 0.000003 0.000000 6 C -0.051064 0.000993 -0.000057 0.000004 0.000000 0.000000 7 C 4.965772 0.282251 -0.033075 0.000993 -0.000111 0.000013 8 C 0.282251 4.965776 0.328287 -0.051065 0.005560 0.000171 9 C -0.033075 0.328287 4.820682 0.526069 -0.025096 -0.033612 10 C 0.000993 -0.051065 0.526069 4.912842 0.512573 -0.037838 11 C -0.000111 0.005560 -0.025096 0.512573 4.843064 0.544099 12 C 0.000013 0.000171 -0.033612 -0.037838 0.544099 4.817321 13 C 0.000189 0.005402 -0.024952 -0.043620 -0.034244 0.546521 14 C -0.004067 -0.055959 0.522052 -0.040490 -0.044753 -0.040287 15 O 0.154977 0.154972 -0.030543 -0.001312 0.000295 -0.000006 16 H -0.000157 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000151 -0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.005971 0.001613 -0.000171 0.000004 0.000000 0.000000 20 H -0.010892 0.000178 0.000003 0.000000 0.000000 0.000000 21 H 0.379946 -0.025779 0.004495 0.001043 -0.000048 0.000000 22 H -0.025779 0.379947 -0.044814 -0.000172 -0.000086 0.000018 23 H 0.000178 -0.010893 -0.044193 0.371106 -0.042317 0.004855 24 H 0.000001 -0.000157 0.003795 -0.037981 0.371412 -0.041197 25 H 0.000000 0.000007 0.000705 0.004692 -0.040831 0.371037 26 H -0.000002 -0.000151 0.003512 0.000741 0.004550 -0.040734 27 H 0.001613 -0.005971 -0.047391 0.005778 0.000409 0.004826 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000295 0.371411 -0.040831 0.004550 2 C 0.000000 0.000000 -0.000006 -0.041197 0.371038 -0.040735 3 C 0.000000 0.000002 -0.000063 0.004484 -0.040850 0.370640 4 C 0.000002 0.000019 0.001798 0.000815 0.004774 -0.036908 5 C -0.000003 0.000408 -0.030544 0.003795 0.000705 0.003513 6 C 0.000000 -0.000005 -0.001311 -0.037981 0.004692 0.000741 7 C 0.000189 -0.004067 0.154977 -0.000157 0.000007 -0.000151 8 C 0.005402 -0.055959 0.154972 0.000001 0.000000 -0.000002 9 C -0.024952 0.522052 -0.030543 0.000000 0.000000 0.000000 10 C -0.043620 -0.040490 -0.001312 0.000000 0.000000 0.000000 11 C -0.034244 -0.044753 0.000295 0.000000 0.000000 0.000000 12 C 0.546521 -0.040287 -0.000006 0.000000 0.000000 0.000000 13 C 4.836140 0.517392 -0.000063 0.000000 0.000000 0.000000 14 C 0.517392 4.920331 0.001798 0.000000 0.000000 0.000000 15 O -0.000063 0.001798 8.279779 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000002 0.609264 -0.005931 -0.000190 17 H 0.000000 0.000000 0.000000 -0.005931 0.613383 -0.005933 18 H 0.000000 0.000000 0.000000 -0.000190 -0.005933 0.608963 19 H 0.000004 0.000006 -0.000027 0.000017 -0.000183 -0.005972 20 H 0.000000 0.000000 0.005060 -0.005818 -0.000180 0.000016 21 H -0.000077 0.000066 -0.030553 0.000003 0.000000 0.000003 22 H -0.000214 0.000988 -0.030553 0.000000 0.000000 0.000001 23 H 0.000382 0.006022 0.005060 0.000000 0.000000 0.000000 24 H 0.004484 0.000815 0.000002 0.000000 0.000000 0.000000 25 H -0.040851 0.004774 0.000000 0.000000 0.000000 0.000000 26 H 0.370640 -0.036907 0.000000 0.000000 0.000000 0.000000 27 H -0.040699 0.369703 -0.000027 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000409 -0.042318 -0.000086 -0.000048 0.000000 0.000000 2 C 0.004825 0.004855 0.000018 0.000000 0.000000 0.000000 3 C -0.040698 0.000382 -0.000214 -0.000077 0.000000 0.000000 4 C 0.369703 0.006022 0.000988 0.000066 0.000000 0.000000 5 C -0.047391 -0.044193 -0.044815 0.004495 0.000003 0.000000 6 C 0.005778 0.371107 -0.000172 0.001043 0.000000 0.000000 7 C -0.005971 -0.010892 0.379946 -0.025779 0.000178 0.000001 8 C 0.001613 0.000178 -0.025779 0.379947 -0.010893 -0.000157 9 C -0.000171 0.000003 0.004495 -0.044814 -0.044193 0.003795 10 C 0.000004 0.000000 0.001043 -0.000172 0.371106 -0.037981 11 C 0.000000 0.000000 -0.000048 -0.000086 -0.042317 0.371412 12 C 0.000000 0.000000 0.000000 0.000018 0.004855 -0.041197 13 C 0.000004 0.000000 -0.000077 -0.000214 0.000382 0.004484 14 C 0.000006 0.000000 0.000066 0.000988 0.006022 0.000815 15 O -0.000027 0.005060 -0.030553 -0.030553 0.005060 0.000002 16 H 0.000017 -0.005818 0.000003 0.000000 0.000000 0.000000 17 H -0.000183 -0.000180 0.000000 0.000000 0.000000 0.000000 18 H -0.005972 0.000016 0.000003 0.000001 0.000000 0.000000 19 H 0.618150 -0.000164 0.001031 0.000293 0.000000 0.000000 20 H -0.000164 0.614474 0.000450 0.000017 0.000000 0.000000 21 H 0.001031 0.000450 0.579010 0.001683 0.000017 0.000000 22 H 0.000293 0.000017 0.001683 0.579008 0.000450 0.000003 23 H 0.000000 0.000000 0.000017 0.000450 0.614473 -0.005818 24 H 0.000000 0.000000 0.000000 0.000003 -0.005818 0.609265 25 H 0.000000 0.000000 0.000000 0.000000 -0.000180 -0.005931 26 H 0.000000 0.000000 0.000001 0.000003 0.000016 -0.000190 27 H 0.001165 0.000000 0.000293 0.001030 -0.000164 0.000017 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000004 4 C 0.000000 0.000000 0.000006 5 C 0.000000 0.000000 -0.000171 6 C 0.000000 0.000000 0.000004 7 C 0.000000 -0.000002 0.001613 8 C 0.000007 -0.000151 -0.005971 9 C 0.000705 0.003512 -0.047391 10 C 0.004692 0.000741 0.005778 11 C -0.040831 0.004550 0.000409 12 C 0.371037 -0.040734 0.004826 13 C -0.040851 0.370640 -0.040699 14 C 0.004774 -0.036907 0.369703 15 O 0.000000 0.000000 -0.000027 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.001165 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000001 0.000293 22 H 0.000000 0.000003 0.001030 23 H -0.000180 0.000016 -0.000164 24 H -0.005931 -0.000190 0.000017 25 H 0.613384 -0.005933 -0.000183 26 H -0.005933 0.608957 -0.005972 27 H -0.000183 -0.005972 0.618155 Mulliken charges: 1 1 C -0.094480 2 C -0.095183 3 C -0.096435 4 C -0.121903 5 C 0.075417 6 C -0.123305 7 C 0.061870 8 C 0.061869 9 C 0.075422 10 C -0.123305 11 C -0.094479 12 C -0.095186 13 C -0.096433 14 C -0.121909 15 O -0.479031 16 H 0.101482 17 H 0.099309 18 H 0.101465 19 H 0.097579 20 H 0.101002 21 H 0.132697 22 H 0.132698 23 H 0.101004 24 H 0.101482 25 H 0.099308 26 H 0.101468 27 H 0.097577 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007003 2 C 0.004126 3 C 0.005029 4 C -0.024324 5 C 0.075417 6 C -0.022302 7 C 0.194567 8 C 0.194567 9 C 0.075422 10 C -0.022302 11 C 0.007003 12 C 0.004123 13 C 0.005034 14 C -0.024332 15 O -0.479031 Electronic spatial extent (au): = 4344.2896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1211 Z= -0.0001 Tot= 2.1211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3143 YY= -82.2843 ZZ= -88.8881 XY= -0.0002 XZ= 1.5125 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1813 YY= -0.7887 ZZ= -7.3926 XY= -0.0002 XZ= 1.5125 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -9.2179 ZZZ= 0.0001 XYY= 0.0004 XXY= 2.7363 XXZ= -0.0023 XZZ= -0.0002 YZZ= 4.5875 YYZ= -0.0003 XYZ= -8.2562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4519.6922 YYYY= -681.0664 ZZZZ= -148.0294 XXXY= -0.0040 XXXZ= 81.2852 YYYX= -0.0019 YYYZ= -0.0001 ZZZX= 0.3861 ZZZY= 0.0002 XXYY= -868.3106 XXZZ= -960.1249 YYZZ= -152.1639 XXYZ= -0.0009 YYXZ= 5.4304 ZZXY= 0.0005 N-N= 8.586401679088D+02 E-N=-3.146395686070D+03 KE= 6.098986340094D+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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001175351 0.000748618 0.003392120 2 6 -0.003891537 -0.001965617 -0.003262208 3 6 0.003887099 0.001089550 0.001167651 4 6 0.005238956 0.001641686 0.000644305 5 6 -0.007060665 -0.004088717 -0.002138213 6 6 0.000853457 0.001411129 0.006839389 7 6 -0.005802611 0.025861447 -0.011207649 8 6 0.013319908 -0.025423005 -0.002061729 9 6 0.005350741 0.003992933 0.005160057 10 6 -0.006259078 -0.001725202 0.002704076 11 6 -0.003492770 -0.000884790 0.000690809 12 6 0.004744271 0.002017267 0.001765678 13 6 -0.002976446 -0.001037375 -0.002787432 14 6 -0.003194839 -0.001522766 -0.004246709 15 8 -0.000570791 -0.000035053 0.001006973 16 1 0.000717715 0.000296027 0.000305463 17 1 0.000224234 0.000224747 0.000111107 18 1 0.000523267 0.000500834 0.000837508 19 1 -0.000097826 0.000596063 0.001109359 20 1 0.001248758 0.001164785 -0.001217345 21 1 0.002745936 -0.000195467 0.003518283 22 1 -0.004432629 0.000096150 -0.000541614 23 1 0.000436100 -0.001066381 -0.001752807 24 1 -0.000620615 -0.000290349 -0.000470201 25 1 -0.000205425 -0.000223456 -0.000146740 26 1 -0.000975944 -0.000528503 -0.000041624 27 1 -0.000884616 -0.000654556 0.000621494 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861447 RMS 0.005136948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022573172 RMS 0.003054777 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00684 0.00684 0.01473 0.01473 0.02037 Eigenvalues --- 0.02037 0.02069 0.02069 0.02079 0.02079 Eigenvalues --- 0.02118 0.02118 0.02155 0.02155 0.02162 Eigenvalues --- 0.02162 0.02179 0.02179 0.02197 0.02197 Eigenvalues --- 0.02281 0.02638 0.03501 0.14360 0.14538 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16892 0.18353 0.21200 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23463 0.23463 0.24997 Eigenvalues --- 0.24997 0.28166 0.31546 0.31733 0.31734 Eigenvalues --- 0.34956 0.34956 0.35055 0.35055 0.35179 Eigenvalues --- 0.35180 0.35183 0.35183 0.35194 0.35194 Eigenvalues --- 0.35233 0.35233 0.38623 0.41561 0.41562 Eigenvalues --- 0.41734 0.41734 0.45108 0.45108 0.46063 Eigenvalues --- 0.46064 0.46131 0.46131 0.46853 0.46853 RFO step: Lambda=-5.84651077D-03 EMin= 6.83660837D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08697328 RMS(Int)= 0.00165038 Iteration 2 RMS(Cart)= 0.00349536 RMS(Int)= 0.00027000 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00027000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63006 0.00472 0.00000 0.01058 0.01054 2.64061 R2 2.64033 -0.00154 0.00000 -0.00328 -0.00328 2.63705 R3 2.05379 -0.00064 0.00000 -0.00180 -0.00180 2.05199 R4 2.63027 0.00508 0.00000 0.01131 0.01128 2.64155 R5 2.05361 -0.00030 0.00000 -0.00084 -0.00084 2.05278 R6 2.64085 -0.00222 0.00000 -0.00480 -0.00480 2.63605 R7 2.05384 -0.00068 0.00000 -0.00190 -0.00190 2.05194 R8 2.65568 -0.00410 0.00000 -0.00973 -0.00970 2.64599 R9 2.05586 -0.00021 0.00000 -0.00058 -0.00058 2.05528 R10 2.65443 -0.00438 0.00000 -0.01030 -0.01026 2.64417 R11 2.84634 -0.00763 0.00000 -0.02362 -0.02362 2.82273 R12 2.05746 -0.00153 0.00000 -0.00429 -0.00429 2.05317 R13 2.87468 -0.02257 0.00000 -0.07994 -0.08046 2.79422 R14 2.71494 -0.00177 0.00000 -0.00165 -0.00138 2.71356 R15 2.05299 0.00288 0.00000 0.00804 0.00804 2.06102 R16 2.84634 -0.00763 0.00000 -0.02361 -0.02361 2.82273 R17 2.71494 -0.00177 0.00000 -0.00165 -0.00138 2.71356 R18 2.05299 0.00288 0.00000 0.00803 0.00803 2.06102 R19 2.65443 -0.00437 0.00000 -0.01029 -0.01026 2.64417 R20 2.65568 -0.00410 0.00000 -0.00973 -0.00970 2.64598 R21 2.64033 -0.00154 0.00000 -0.00329 -0.00329 2.63705 R22 2.05747 -0.00153 0.00000 -0.00430 -0.00430 2.05317 R23 2.63007 0.00471 0.00000 0.01057 0.01054 2.64061 R24 2.05378 -0.00064 0.00000 -0.00179 -0.00179 2.05199 R25 2.63026 0.00508 0.00000 0.01132 0.01129 2.64155 R26 2.05362 -0.00030 0.00000 -0.00084 -0.00084 2.05278 R27 2.64087 -0.00223 0.00000 -0.00481 -0.00481 2.63606 R28 2.05385 -0.00068 0.00000 -0.00191 -0.00191 2.05194 R29 2.05586 -0.00021 0.00000 -0.00058 -0.00058 2.05528 A1 2.09398 -0.00019 0.00000 0.00136 0.00132 2.09530 A2 2.09683 0.00064 0.00000 0.00259 0.00261 2.09944 A3 2.09237 -0.00045 0.00000 -0.00395 -0.00393 2.08844 A4 2.09032 -0.00084 0.00000 -0.00024 -0.00031 2.09001 A5 2.09585 0.00054 0.00000 0.00083 0.00086 2.09671 A6 2.09701 0.00030 0.00000 -0.00059 -0.00056 2.09645 A7 2.09418 -0.00014 0.00000 0.00140 0.00135 2.09552 A8 2.09468 0.00095 0.00000 0.00459 0.00460 2.09927 A9 2.09433 -0.00081 0.00000 -0.00598 -0.00597 2.08836 A10 2.11887 -0.00353 0.00000 -0.01642 -0.01640 2.10248 A11 2.07632 0.00293 0.00000 0.01522 0.01520 2.09152 A12 2.08800 0.00060 0.00000 0.00121 0.00119 2.08919 A13 2.04937 0.00835 0.00000 0.03074 0.03080 2.08018 A14 2.11172 -0.00435 0.00000 -0.01603 -0.01607 2.09565 A15 2.12199 -0.00401 0.00000 -0.01470 -0.01473 2.10725 A16 2.11963 -0.00365 0.00000 -0.01678 -0.01675 2.10288 A17 2.08026 0.00318 0.00000 0.01655 0.01653 2.09679 A18 2.08328 0.00047 0.00000 0.00020 0.00018 2.08346 A19 2.08499 0.00183 0.00000 0.02796 0.02783 2.11282 A20 2.05949 -0.00192 0.00000 -0.02517 -0.02569 2.03379 A21 2.02073 0.00183 0.00000 0.00933 0.00813 2.02886 A22 2.05075 -0.00301 0.00000 -0.00555 -0.00635 2.04440 A23 2.01927 -0.00288 0.00000 -0.02907 -0.02959 1.98968 A24 2.08500 0.00184 0.00000 0.02796 0.02782 2.11282 A25 2.05077 -0.00301 0.00000 -0.00557 -0.00637 2.04440 A26 2.05947 -0.00192 0.00000 -0.02516 -0.02568 2.03379 A27 2.02073 0.00183 0.00000 0.00933 0.00813 2.02886 A28 2.01926 -0.00288 0.00000 -0.02906 -0.02958 1.98968 A29 2.12197 -0.00400 0.00000 -0.01470 -0.01473 2.10725 A30 2.11173 -0.00435 0.00000 -0.01604 -0.01608 2.09566 A31 2.04937 0.00835 0.00000 0.03074 0.03081 2.08018 A32 2.11962 -0.00365 0.00000 -0.01677 -0.01675 2.10288 A33 2.08328 0.00047 0.00000 0.00020 0.00018 2.08346 A34 2.08027 0.00318 0.00000 0.01654 0.01652 2.09679 A35 2.09398 -0.00019 0.00000 0.00135 0.00131 2.09530 A36 2.09237 -0.00045 0.00000 -0.00394 -0.00392 2.08844 A37 2.09684 0.00064 0.00000 0.00259 0.00261 2.09944 A38 2.09033 -0.00085 0.00000 -0.00024 -0.00032 2.09001 A39 2.09584 0.00054 0.00000 0.00083 0.00086 2.09671 A40 2.09701 0.00031 0.00000 -0.00058 -0.00055 2.09646 A41 2.09415 -0.00014 0.00000 0.00142 0.00137 2.09552 A42 2.09468 0.00095 0.00000 0.00459 0.00459 2.09928 A43 2.09435 -0.00081 0.00000 -0.00599 -0.00599 2.08836 A44 2.11889 -0.00354 0.00000 -0.01644 -0.01641 2.10248 A45 2.08799 0.00061 0.00000 0.00121 0.00120 2.08919 A46 2.07630 0.00293 0.00000 0.01523 0.01521 2.09151 D1 0.00089 -0.00007 0.00000 -0.00261 -0.00259 -0.00170 D2 3.14148 0.00007 0.00000 0.00242 0.00240 -3.13930 D3 -3.14107 -0.00010 0.00000 -0.00359 -0.00355 3.13857 D4 -0.00048 0.00004 0.00000 0.00144 0.00145 0.00096 D5 0.00354 -0.00002 0.00000 -0.00077 -0.00070 0.00284 D6 3.14037 -0.00020 0.00000 -0.00707 -0.00705 3.13332 D7 -3.13768 0.00000 0.00000 0.00020 0.00025 -3.13743 D8 -0.00085 -0.00017 0.00000 -0.00610 -0.00610 -0.00695 D9 -0.00123 -0.00001 0.00000 -0.00049 -0.00054 -0.00177 D10 3.13918 0.00023 0.00000 0.00819 0.00814 -3.13586 D11 3.14136 -0.00015 0.00000 -0.00552 -0.00554 3.13583 D12 -0.00141 0.00009 0.00000 0.00315 0.00315 0.00174 D13 -0.00285 0.00020 0.00000 0.00707 0.00699 0.00414 D14 3.13784 0.00026 0.00000 0.00966 0.00961 -3.13573 D15 3.13993 -0.00004 0.00000 -0.00161 -0.00165 3.13828 D16 -0.00257 0.00002 0.00000 0.00098 0.00097 -0.00159 D17 0.00700 -0.00024 0.00000 -0.00997 -0.01000 -0.00300 D18 3.13312 -0.00028 0.00000 -0.00980 -0.00980 3.12332 D19 -3.13369 -0.00030 0.00000 -0.01258 -0.01262 3.13688 D20 -0.00757 -0.00035 0.00000 -0.01241 -0.01243 -0.01999 D21 -0.00735 0.00015 0.00000 0.00682 0.00686 -0.00049 D22 3.13902 0.00032 0.00000 0.01309 0.01311 -3.13106 D23 -3.13337 0.00019 0.00000 0.00666 0.00667 -3.12670 D24 0.01299 0.00036 0.00000 0.01293 0.01292 0.02592 D25 1.28424 -0.00101 0.00000 0.06542 0.06609 1.35034 D26 2.45625 0.00425 0.00000 0.08544 0.08467 2.54092 D27 -1.32526 -0.00133 0.00000 0.00630 0.00636 -1.31891 D28 -1.87347 -0.00094 0.00000 0.06600 0.06670 -1.80677 D29 -0.70146 0.00431 0.00000 0.08602 0.08527 -0.61620 D30 1.80021 -0.00127 0.00000 0.00688 0.00696 1.80717 D31 -2.56765 -0.00293 0.00000 -0.07604 -0.07581 -2.64346 D32 0.03293 -0.00113 0.00000 -0.01129 -0.01116 0.02178 D33 0.03290 -0.00113 0.00000 -0.01126 -0.01112 0.02178 D34 2.63348 0.00067 0.00000 0.05349 0.05353 2.68701 D35 -1.87348 -0.00094 0.00000 0.06600 0.06670 -1.80678 D36 1.28429 -0.00101 0.00000 0.06538 0.06606 1.35034 D37 -0.70147 0.00431 0.00000 0.08602 0.08527 -0.61620 D38 2.45629 0.00424 0.00000 0.08540 0.08463 2.54092 D39 1.80016 -0.00126 0.00000 0.00692 0.00700 1.80716 D40 -1.32526 -0.00133 0.00000 0.00630 0.00636 -1.31890 D41 -3.13333 0.00019 0.00000 0.00663 0.00663 -3.12670 D42 0.01302 0.00036 0.00000 0.01291 0.01291 0.02593 D43 -0.00736 0.00015 0.00000 0.00683 0.00686 -0.00050 D44 3.13900 0.00032 0.00000 0.01311 0.01313 -3.13106 D45 3.13309 -0.00028 0.00000 -0.00977 -0.00978 3.12331 D46 -0.00758 -0.00035 0.00000 -0.01240 -0.01242 -0.02000 D47 0.00702 -0.00024 0.00000 -0.00998 -0.01001 -0.00299 D48 -3.13365 -0.00031 0.00000 -0.01261 -0.01265 3.13688 D49 0.00353 -0.00002 0.00000 -0.00076 -0.00069 0.00284 D50 -3.13771 0.00000 0.00000 0.00023 0.00027 -3.13744 D51 3.14037 -0.00020 0.00000 -0.00708 -0.00706 3.13332 D52 -0.00087 -0.00017 0.00000 -0.00609 -0.00609 -0.00696 D53 0.00091 -0.00008 0.00000 -0.00262 -0.00260 -0.00170 D54 3.14149 0.00007 0.00000 0.00242 0.00240 -3.13929 D55 -3.14104 -0.00010 0.00000 -0.00362 -0.00358 3.13857 D56 -0.00045 0.00004 0.00000 0.00142 0.00143 0.00098 D57 -0.00124 -0.00001 0.00000 -0.00048 -0.00054 -0.00177 D58 3.13914 0.00023 0.00000 0.00822 0.00817 -3.13587 D59 3.14137 -0.00015 0.00000 -0.00553 -0.00554 3.13582 D60 -0.00144 0.00009 0.00000 0.00317 0.00317 0.00173 D61 -0.00286 0.00020 0.00000 0.00708 0.00700 0.00414 D62 3.13782 0.00026 0.00000 0.00968 0.00963 -3.13573 D63 3.13995 -0.00004 0.00000 -0.00163 -0.00167 3.13828 D64 -0.00256 0.00002 0.00000 0.00098 0.00097 -0.00159 Item Value Threshold Converged? Maximum Force 0.022573 0.000450 NO RMS Force 0.003055 0.000300 NO Maximum Displacement 0.313254 0.001800 NO RMS Displacement 0.086861 0.001200 NO Predicted change in Energy=-3.127600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.582509 -6.540684 0.268060 2 6 0 2.860426 -6.556703 -1.101278 3 6 0 4.084990 -6.068630 -1.566251 4 6 0 5.024225 -5.565818 -0.665765 5 6 0 4.752933 -5.549590 0.707801 6 6 0 3.525807 -6.040866 1.166780 7 6 0 5.774274 -5.030777 1.666396 8 6 0 5.991487 -3.578216 1.837411 9 6 0 7.323724 -3.041300 2.247380 10 6 0 7.547458 -2.608438 3.559034 11 6 0 8.788769 -2.091260 3.931854 12 6 0 9.819153 -1.999063 2.992497 13 6 0 9.601785 -2.428499 1.680130 14 6 0 8.361131 -2.948868 1.311548 15 8 0 5.276218 -4.339819 2.822459 16 1 0 1.632947 -6.915038 0.638596 17 1 0 2.126229 -6.943511 -1.802238 18 1 0 4.307811 -6.072060 -2.628977 19 1 0 5.973605 -5.181963 -1.032132 20 1 0 3.308105 -6.020642 2.231045 21 1 0 6.620005 -5.687876 1.872484 22 1 0 5.361330 -2.908566 1.250911 23 1 0 6.747727 -2.687907 4.290182 24 1 0 8.948882 -1.762861 4.954412 25 1 0 10.786618 -1.598671 3.281822 26 1 0 10.398036 -2.365728 0.944543 27 1 0 8.197806 -3.286957 0.290806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397348 0.000000 3 C 2.417640 1.397846 0.000000 4 C 2.790049 2.419412 1.394940 0.000000 5 C 2.426186 2.805108 2.426286 1.400195 0.000000 6 C 1.395466 2.419279 2.789788 2.414364 1.399233 7 C 3.797700 4.298719 3.792206 2.507552 1.493723 8 C 4.781235 5.225976 4.628370 3.339469 2.587731 9 C 6.216310 6.594892 5.847897 4.488574 3.907785 10 C 7.137491 7.699063 7.087323 5.741230 4.958756 11 C 8.469854 8.967601 8.256765 6.883491 6.216312 12 C 8.967602 9.271190 8.379987 7.006851 6.594896 13 C 8.256769 8.379990 7.363733 6.024952 5.847905 14 C 6.883493 7.006851 6.024949 4.679009 4.488580 15 O 4.315649 5.113350 4.865038 3.705979 2.491817 16 H 1.085867 2.159229 3.404449 3.875890 3.406399 17 H 2.157915 1.086283 2.158206 3.404114 3.891387 18 H 3.404276 2.159552 1.085839 2.150286 3.406639 19 H 3.877648 3.403906 2.153677 1.087608 2.156978 20 H 2.156442 3.404726 3.876250 3.397564 2.151672 21 H 4.427508 4.871607 4.289075 3.000686 2.204896 22 H 4.677619 5.009613 4.421702 3.293671 2.764076 23 H 6.954882 7.690679 7.267548 5.984500 5.000188 24 H 9.236893 9.834715 9.204137 7.839120 7.069583 25 H 10.040600 10.325608 9.401923 8.032862 7.657722 26 H 8.886526 8.863703 7.737578 6.458445 6.485384 27 H 6.489901 6.412236 5.301096 4.022419 4.142529 6 7 8 9 10 6 C 0.000000 7 C 2.515054 0.000000 8 C 3.548798 1.478636 0.000000 9 C 4.958756 2.587732 1.493723 0.000000 10 C 5.803284 3.548800 2.515054 1.399236 0.000000 11 C 7.137492 4.781239 3.797699 2.426188 1.395465 12 C 7.699066 5.225982 4.298718 2.805107 2.419277 13 C 7.087329 4.628378 3.792208 2.426286 2.789789 14 C 5.741234 3.339475 2.507553 1.400193 2.414363 15 O 2.949369 1.435954 1.435955 2.491815 2.949364 16 H 2.150831 4.664483 5.618577 7.069581 7.877639 17 H 3.404212 5.384998 6.285896 7.657716 8.770736 18 H 3.875600 4.656717 5.385411 6.485375 7.796374 19 H 3.400683 2.710100 3.287340 4.142518 5.493527 20 H 1.086491 2.716735 3.649785 5.000194 5.601678 21 H 3.193224 1.090647 2.201574 2.764078 3.631467 22 H 3.631463 2.201575 1.090647 2.204894 3.193221 23 H 5.601673 3.649781 2.716732 2.151673 1.086491 24 H 7.877641 5.618582 4.664482 3.406401 2.150831 25 H 8.770740 6.285901 5.384998 3.891386 3.404208 26 H 7.796381 5.385419 4.656717 3.406638 3.875599 27 H 5.493535 3.287350 2.710104 2.156977 3.400684 11 12 13 14 15 11 C 0.000000 12 C 1.397348 0.000000 13 C 2.417641 1.397846 0.000000 14 C 2.790049 2.419411 1.394941 0.000000 15 O 4.315644 5.113346 4.865037 3.705979 0.000000 16 H 9.236892 9.834715 9.204141 7.839121 4.967337 17 H 10.040598 10.325606 9.401924 8.032860 6.171667 18 H 8.886521 8.863699 7.737577 6.458441 5.801433 19 H 6.489896 6.412233 5.301096 4.022415 4.006673 20 H 6.954888 7.690686 7.267559 5.984508 2.654884 21 H 4.677627 5.009623 4.421714 3.293680 2.127316 22 H 4.427503 4.871602 4.289074 3.000684 2.127320 23 H 2.156442 3.404724 3.876250 3.397563 2.654875 24 H 1.085867 2.159229 3.404450 3.875890 4.967333 25 H 2.157912 1.086283 2.158208 3.404116 6.171662 26 H 3.404277 2.159553 1.085838 2.150286 5.801433 27 H 3.877649 3.403905 2.153678 1.087609 4.006677 16 17 18 19 20 16 H 0.000000 17 H 2.490343 0.000000 18 H 4.306105 2.490426 0.000000 19 H 4.963486 4.300979 2.473268 0.000000 20 H 2.478305 4.303010 4.962043 4.296114 0.000000 21 H 5.281965 5.939211 5.075134 3.018372 3.347832 22 H 5.507048 6.005696 5.115772 3.279558 3.855050 23 H 7.573882 8.751343 8.079631 5.928457 5.213268 24 H 9.934491 10.910548 9.880107 7.508744 7.573889 25 H 10.910550 11.376174 9.844983 7.390215 8.751349 26 H 9.880112 9.844984 7.974822 5.604821 8.079641 27 H 7.508749 7.390215 5.604819 3.207536 5.928469 21 22 23 24 25 21 H 0.000000 22 H 3.113707 0.000000 23 H 3.855047 3.347828 0.000000 24 H 5.507059 5.281959 2.478305 0.000000 25 H 6.005706 5.939207 4.303006 2.490338 0.000000 26 H 5.115785 5.075130 4.962042 4.306106 2.490431 27 H 3.279569 3.018374 4.296114 4.963487 4.300981 26 27 26 H 0.000000 27 H 2.473266 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -4.234927 0.810563 -0.001995 2 6 0 -4.631947 -0.516796 -0.183858 3 6 0 -3.679410 -1.538659 -0.134432 4 6 0 -2.337633 -1.232846 0.093542 5 6 0 -1.933823 0.094919 0.279345 6 6 0 -2.892512 1.112924 0.230012 7 6 0 -0.498360 0.410345 0.546108 8 6 0 0.498358 0.410341 -0.546099 9 6 0 1.933820 0.094914 -0.279338 10 6 0 2.892510 1.112922 -0.230015 11 6 0 4.234926 0.810565 0.001983 12 6 0 4.631948 -0.516793 0.183848 13 6 0 3.679414 -1.538659 0.134431 14 6 0 2.337635 -1.232847 -0.093536 15 8 0 0.000002 1.641349 0.000005 16 1 0 -4.967073 1.611508 -0.041441 17 1 0 -5.676255 -0.753466 -0.366666 18 1 0 -3.977574 -2.572579 -0.279877 19 1 0 -1.598823 -2.030348 0.125818 20 1 0 -2.581104 2.145178 0.363951 21 1 0 -0.135168 0.191633 1.550980 22 1 0 0.135165 0.191625 -1.550970 23 1 0 2.581097 2.145175 -0.363952 24 1 0 4.967072 1.611510 0.041416 25 1 0 5.676259 -0.753455 0.366655 26 1 0 3.977579 -2.572577 0.279874 27 1 0 1.598827 -2.030353 -0.125807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0442999 0.2687558 0.2414614 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 862.2333020866 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 862.2128956373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.55D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000498 0.000001 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 14586075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2157. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2046 1496. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2199 1404. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.943257593 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575474 0.000155734 -0.000955297 2 6 -0.000308543 -0.000117332 -0.000029423 3 6 -0.000533944 -0.000076174 0.000198572 4 6 0.001560791 -0.000568054 -0.000434160 5 6 -0.001452005 -0.001741794 -0.001611945 6 6 -0.000309720 0.000717236 0.001930444 7 6 -0.002032001 0.002692849 -0.001655717 8 6 0.002540950 -0.002663858 0.000758983 9 6 0.002078113 0.001779308 0.000507982 10 6 -0.001475543 -0.000822116 0.001217947 11 6 0.000526783 -0.000091279 -0.000990929 12 6 0.000181839 0.000109825 0.000255622 13 6 0.000100850 0.000051097 0.000563839 14 6 -0.000444884 0.000632835 -0.001533827 15 8 -0.001774537 -0.000102800 0.003130389 16 1 -0.000183138 -0.000144616 -0.000291849 17 1 0.000179447 0.000017638 0.000090087 18 1 -0.000314837 -0.000107273 -0.000205108 19 1 -0.000201942 0.000009913 0.000480388 20 1 0.000689197 0.000492602 -0.000512876 21 1 0.001017940 0.000002417 0.000226595 22 1 -0.000718023 0.000014928 -0.000756149 23 1 0.000098947 -0.000446506 -0.000878204 24 1 0.000340345 0.000153432 0.000014619 25 1 -0.000169121 -0.000016861 -0.000109155 26 1 0.000335257 0.000108337 0.000169876 27 1 -0.000307695 -0.000039489 0.000419295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130389 RMS 0.000993979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531603 RMS 0.000548238 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-03 DEPred=-3.13D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3156D-01 Trust test= 1.07D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.00684 0.01487 0.01487 0.02036 Eigenvalues --- 0.02038 0.02070 0.02070 0.02079 0.02080 Eigenvalues --- 0.02118 0.02119 0.02155 0.02156 0.02163 Eigenvalues --- 0.02163 0.02179 0.02179 0.02197 0.02197 Eigenvalues --- 0.02293 0.02623 0.03658 0.14540 0.14876 Eigenvalues --- 0.15525 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16512 0.17221 0.21343 0.21937 0.22000 Eigenvalues --- 0.22000 0.22008 0.23080 0.23478 0.24997 Eigenvalues --- 0.25011 0.28482 0.31364 0.31734 0.33002 Eigenvalues --- 0.34906 0.34956 0.35055 0.35057 0.35147 Eigenvalues --- 0.35180 0.35181 0.35183 0.35194 0.35195 Eigenvalues --- 0.35210 0.35233 0.39283 0.41623 0.41627 Eigenvalues --- 0.41672 0.42270 0.45098 0.45099 0.46064 Eigenvalues --- 0.46103 0.46136 0.46725 0.46853 0.46856 RFO step: Lambda=-8.54243093D-04 EMin= 6.25536975D-03 Quartic linear search produced a step of 0.12720. Iteration 1 RMS(Cart)= 0.10521312 RMS(Int)= 0.00300936 Iteration 2 RMS(Cart)= 0.00502864 RMS(Int)= 0.00003462 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00003428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.00030 0.00134 -0.00103 0.00031 2.64091 R2 2.63705 0.00068 -0.00042 0.00170 0.00128 2.63833 R3 2.05199 0.00011 -0.00023 0.00040 0.00017 2.05216 R4 2.64155 -0.00028 0.00144 -0.00097 0.00046 2.64201 R5 2.05278 -0.00019 -0.00011 -0.00057 -0.00068 2.05210 R6 2.63605 0.00058 -0.00061 0.00155 0.00094 2.63699 R7 2.05194 0.00014 -0.00024 0.00048 0.00024 2.05218 R8 2.64599 0.00028 -0.00123 0.00100 -0.00022 2.64576 R9 2.05528 -0.00033 -0.00007 -0.00105 -0.00112 2.05416 R10 2.64417 -0.00061 -0.00131 -0.00122 -0.00252 2.64165 R11 2.82273 0.00153 -0.00300 0.00599 0.00299 2.82571 R12 2.05317 -0.00063 -0.00055 -0.00190 -0.00245 2.05072 R13 2.79422 -0.00062 -0.01024 -0.00299 -0.01326 2.78096 R14 2.71356 0.00147 -0.00018 0.00522 0.00507 2.71863 R15 2.06102 0.00083 0.00102 0.00243 0.00345 2.06447 R16 2.82273 0.00153 -0.00300 0.00599 0.00299 2.82571 R17 2.71356 0.00147 -0.00018 0.00522 0.00506 2.71863 R18 2.06102 0.00083 0.00102 0.00243 0.00345 2.06447 R19 2.64417 -0.00061 -0.00130 -0.00122 -0.00252 2.64165 R20 2.64598 0.00028 -0.00123 0.00101 -0.00022 2.64576 R21 2.63705 0.00068 -0.00042 0.00170 0.00128 2.63833 R22 2.05317 -0.00063 -0.00055 -0.00190 -0.00245 2.05072 R23 2.64061 -0.00030 0.00134 -0.00103 0.00031 2.64091 R24 2.05199 0.00011 -0.00023 0.00039 0.00017 2.05216 R25 2.64155 -0.00028 0.00144 -0.00097 0.00046 2.64201 R26 2.05278 -0.00019 -0.00011 -0.00057 -0.00068 2.05210 R27 2.63606 0.00058 -0.00061 0.00155 0.00093 2.63699 R28 2.05194 0.00014 -0.00024 0.00048 0.00024 2.05217 R29 2.05528 -0.00033 -0.00007 -0.00105 -0.00112 2.05416 A1 2.09530 0.00038 0.00017 0.00178 0.00194 2.09724 A2 2.09944 -0.00056 0.00033 -0.00352 -0.00318 2.09626 A3 2.08844 0.00017 -0.00050 0.00174 0.00124 2.08969 A4 2.09001 0.00006 -0.00004 0.00015 0.00009 2.09010 A5 2.09671 0.00002 0.00011 0.00024 0.00035 2.09706 A6 2.09645 -0.00008 -0.00007 -0.00038 -0.00045 2.09601 A7 2.09552 -0.00001 0.00017 -0.00001 0.00015 2.09568 A8 2.09927 -0.00037 0.00059 -0.00274 -0.00215 2.09713 A9 2.08836 0.00038 -0.00076 0.00276 0.00201 2.09037 A10 2.10248 -0.00047 -0.00209 -0.00164 -0.00373 2.09875 A11 2.09152 0.00064 0.00193 0.00345 0.00538 2.09689 A12 2.08919 -0.00017 0.00015 -0.00180 -0.00166 2.08754 A13 2.08018 0.00075 0.00392 0.00275 0.00667 2.08685 A14 2.09565 0.00006 -0.00204 0.00054 -0.00151 2.09414 A15 2.10725 -0.00081 -0.00187 -0.00335 -0.00523 2.10202 A16 2.10288 -0.00071 -0.00213 -0.00300 -0.00513 2.09775 A17 2.09679 0.00110 0.00210 0.00644 0.00854 2.10533 A18 2.08346 -0.00040 0.00002 -0.00347 -0.00345 2.08001 A19 2.11282 0.00151 0.00354 0.00700 0.01051 2.12333 A20 2.03379 0.00060 -0.00327 0.00912 0.00573 2.03952 A21 2.02886 -0.00050 0.00103 -0.00360 -0.00272 2.02615 A22 2.04440 -0.00103 -0.00081 -0.00441 -0.00533 2.03907 A23 1.98968 -0.00060 -0.00376 -0.00694 -0.01077 1.97891 A24 2.11282 0.00151 0.00354 0.00700 0.01051 2.12333 A25 2.04440 -0.00103 -0.00081 -0.00440 -0.00533 2.03907 A26 2.03379 0.00060 -0.00327 0.00912 0.00573 2.03952 A27 2.02886 -0.00050 0.00103 -0.00359 -0.00271 2.02615 A28 1.98968 -0.00060 -0.00376 -0.00694 -0.01077 1.97891 A29 2.10725 -0.00081 -0.00187 -0.00335 -0.00523 2.10202 A30 2.09566 0.00006 -0.00204 0.00054 -0.00152 2.09414 A31 2.08018 0.00075 0.00392 0.00275 0.00668 2.08685 A32 2.10288 -0.00071 -0.00213 -0.00300 -0.00513 2.09775 A33 2.08346 -0.00040 0.00002 -0.00347 -0.00345 2.08001 A34 2.09679 0.00110 0.00210 0.00645 0.00854 2.10533 A35 2.09530 0.00038 0.00017 0.00178 0.00194 2.09724 A36 2.08844 0.00017 -0.00050 0.00174 0.00124 2.08969 A37 2.09944 -0.00056 0.00033 -0.00352 -0.00318 2.09626 A38 2.09001 0.00006 -0.00004 0.00015 0.00009 2.09010 A39 2.09671 0.00002 0.00011 0.00024 0.00036 2.09706 A40 2.09646 -0.00008 -0.00007 -0.00038 -0.00045 2.09601 A41 2.09552 -0.00001 0.00017 -0.00001 0.00016 2.09568 A42 2.09928 -0.00037 0.00058 -0.00274 -0.00215 2.09713 A43 2.08836 0.00038 -0.00076 0.00276 0.00200 2.09037 A44 2.10248 -0.00047 -0.00209 -0.00165 -0.00373 2.09875 A45 2.08919 -0.00017 0.00015 -0.00180 -0.00166 2.08754 A46 2.09151 0.00064 0.00194 0.00345 0.00538 2.09689 D1 -0.00170 -0.00001 -0.00033 -0.00022 -0.00055 -0.00224 D2 -3.13930 -0.00001 0.00031 -0.00077 -0.00046 -3.13976 D3 3.13857 -0.00002 -0.00045 -0.00052 -0.00097 3.13760 D4 0.00096 -0.00002 0.00018 -0.00107 -0.00088 0.00008 D5 0.00284 -0.00003 -0.00009 -0.00140 -0.00148 0.00136 D6 3.13332 -0.00010 -0.00090 -0.00394 -0.00484 3.12847 D7 -3.13743 -0.00002 0.00003 -0.00110 -0.00105 -3.13849 D8 -0.00695 -0.00009 -0.00078 -0.00364 -0.00442 -0.01137 D9 -0.00177 0.00006 -0.00007 0.00319 0.00311 0.00134 D10 -3.13586 0.00002 0.00104 0.00037 0.00140 -3.13446 D11 3.13583 0.00006 -0.00070 0.00373 0.00303 3.13886 D12 0.00174 0.00002 0.00040 0.00091 0.00132 0.00306 D13 0.00414 -0.00008 0.00089 -0.00457 -0.00369 0.00045 D14 -3.13573 -0.00003 0.00122 -0.00240 -0.00119 -3.13692 D15 3.13828 -0.00004 -0.00021 -0.00179 -0.00200 3.13628 D16 -0.00159 0.00001 0.00012 0.00038 0.00050 -0.00109 D17 -0.00300 0.00003 -0.00127 0.00293 0.00166 -0.00134 D18 3.12332 -0.00004 -0.00125 -0.00186 -0.00313 3.12019 D19 3.13688 -0.00001 -0.00161 0.00077 -0.00083 3.13605 D20 -0.01999 -0.00009 -0.00158 -0.00402 -0.00561 -0.02561 D21 -0.00049 0.00002 0.00087 0.00005 0.00093 0.00043 D22 -3.13106 0.00008 0.00167 0.00251 0.00417 -3.12689 D23 -3.12670 0.00009 0.00085 0.00485 0.00570 -3.12100 D24 0.02592 0.00014 0.00164 0.00730 0.00894 0.03486 D25 1.35034 0.00016 0.00841 0.08450 0.09297 1.44331 D26 2.54092 0.00143 0.01077 0.09284 0.10353 2.64445 D27 -1.31891 0.00051 0.00081 0.08812 0.08892 -1.22998 D28 -1.80677 0.00010 0.00848 0.07969 0.08825 -1.71853 D29 -0.61620 0.00137 0.01085 0.08802 0.09881 -0.51739 D30 1.80717 0.00045 0.00089 0.08330 0.08420 1.89137 D31 -2.64346 0.00052 -0.00964 0.01808 0.00849 -2.63497 D32 0.02178 0.00031 -0.00142 0.01468 0.01329 0.03506 D33 0.02178 0.00031 -0.00141 0.01468 0.01328 0.03506 D34 2.68701 0.00011 0.00681 0.01128 0.01808 2.70509 D35 -1.80678 0.00010 0.00848 0.07968 0.08824 -1.71853 D36 1.35034 0.00016 0.00840 0.08450 0.09296 1.44330 D37 -0.61620 0.00137 0.01085 0.08802 0.09881 -0.51740 D38 2.54092 0.00143 0.01076 0.09283 0.10352 2.64444 D39 1.80716 0.00045 0.00089 0.08329 0.08419 1.89136 D40 -1.31890 0.00051 0.00081 0.08811 0.08891 -1.22999 D41 -3.12670 0.00009 0.00084 0.00485 0.00570 -3.12100 D42 0.02593 0.00014 0.00164 0.00730 0.00893 0.03486 D43 -0.00050 0.00002 0.00087 0.00006 0.00093 0.00043 D44 -3.13106 0.00008 0.00167 0.00251 0.00417 -3.12689 D45 3.12331 -0.00004 -0.00124 -0.00186 -0.00312 3.12019 D46 -0.02000 -0.00009 -0.00158 -0.00402 -0.00561 -0.02561 D47 -0.00299 0.00003 -0.00127 0.00293 0.00166 -0.00134 D48 3.13688 -0.00001 -0.00161 0.00077 -0.00083 3.13605 D49 0.00284 -0.00003 -0.00009 -0.00140 -0.00148 0.00136 D50 -3.13744 -0.00002 0.00003 -0.00109 -0.00105 -3.13849 D51 3.13332 -0.00010 -0.00090 -0.00393 -0.00484 3.12847 D52 -0.00696 -0.00009 -0.00077 -0.00363 -0.00441 -0.01137 D53 -0.00170 -0.00001 -0.00033 -0.00022 -0.00055 -0.00224 D54 -3.13929 -0.00001 0.00031 -0.00078 -0.00047 -3.13976 D55 3.13857 -0.00002 -0.00046 -0.00052 -0.00098 3.13759 D56 0.00098 -0.00002 0.00018 -0.00108 -0.00090 0.00008 D57 -0.00177 0.00006 -0.00007 0.00318 0.00311 0.00134 D58 -3.13587 0.00002 0.00104 0.00037 0.00141 -3.13446 D59 3.13582 0.00006 -0.00070 0.00374 0.00304 3.13886 D60 0.00173 0.00002 0.00040 0.00092 0.00133 0.00306 D61 0.00414 -0.00008 0.00089 -0.00457 -0.00369 0.00045 D62 -3.13573 -0.00003 0.00123 -0.00240 -0.00118 -3.13692 D63 3.13828 -0.00004 -0.00021 -0.00179 -0.00201 3.13627 D64 -0.00159 0.00001 0.00012 0.00037 0.00050 -0.00109 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.383250 0.001800 NO RMS Displacement 0.105855 0.001200 NO Predicted change in Energy=-5.591705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546311 -6.448917 0.255935 2 6 0 2.866529 -6.574999 -1.098538 3 6 0 4.130370 -6.185361 -1.551906 4 6 0 5.068354 -5.674101 -0.654109 5 6 0 4.750012 -5.549095 0.703553 6 6 0 3.485296 -5.938378 1.154195 7 6 0 5.768916 -5.026210 1.664988 8 6 0 5.995573 -3.582848 1.841058 9 6 0 7.328875 -3.041655 2.247686 10 6 0 7.581976 -2.711270 3.582196 11 6 0 8.820376 -2.183298 3.952090 12 6 0 9.813151 -1.980770 2.989586 13 6 0 9.562847 -2.311397 1.654413 14 6 0 8.325378 -2.840094 1.285103 15 8 0 5.273008 -4.340005 2.828117 16 1 0 1.565053 -6.746328 0.613675 17 1 0 2.135471 -6.970527 -1.797356 18 1 0 4.383835 -6.274303 -2.604125 19 1 0 6.049803 -5.366754 -1.006093 20 1 0 3.240508 -5.825888 2.205419 21 1 0 6.612060 -5.687364 1.878247 22 1 0 5.360479 -2.909578 1.260661 23 1 0 6.809963 -2.882963 4.325273 24 1 0 9.009939 -1.931982 4.991419 25 1 0 10.776922 -1.571693 3.277747 26 1 0 10.331917 -2.162921 0.902213 27 1 0 8.131067 -3.101614 0.248064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397510 0.000000 3 C 2.418056 1.398090 0.000000 4 C 2.790918 2.420158 1.395435 0.000000 5 C 2.422053 2.801343 2.424023 1.400076 0.000000 6 C 1.396142 2.421356 2.792867 2.417825 1.397901 7 C 3.794036 4.296472 3.791685 2.507740 1.495303 8 C 4.756509 5.233078 4.665218 3.385105 2.590650 9 C 6.200761 6.602596 5.877944 4.523289 3.914350 10 C 7.098728 7.685903 7.095202 5.748299 4.935570 11 C 8.439252 8.957911 8.264783 6.890606 6.200762 12 C 8.957911 9.277675 8.402246 7.030669 6.602596 13 C 8.264780 8.402245 7.402694 6.069392 5.877942 14 C 6.890603 7.030668 6.069392 4.732900 4.523287 15 O 4.300989 5.119078 4.888309 3.734647 2.499839 16 H 1.085954 2.157514 3.403715 3.876862 3.403734 17 H 2.157978 1.085925 2.157858 3.404340 3.887266 18 H 3.403957 2.158570 1.085964 2.152062 3.405987 19 H 3.877918 3.406117 2.156908 1.087013 2.155364 20 H 2.161149 3.408395 3.877959 3.397199 2.147282 21 H 4.443217 4.866020 4.262949 2.965810 2.205957 22 H 4.632055 5.022043 4.489371 3.375539 2.765879 23 H 6.888706 7.655032 7.254466 5.968073 4.946565 24 H 9.198152 9.817671 9.204158 7.836551 7.043882 25 H 10.033026 10.332437 9.422745 8.054625 7.666149 26 H 8.910841 8.899519 7.788575 6.515797 6.531714 27 H 6.511068 6.449272 5.362366 4.100222 4.198710 6 7 8 9 10 6 C 0.000000 7 C 2.511550 0.000000 8 C 3.510241 1.471621 0.000000 9 C 4.935568 2.590650 1.495303 0.000000 10 C 5.752582 3.510245 2.511550 1.397902 0.000000 11 C 7.098727 4.756511 3.794036 2.422054 1.396142 12 C 7.685902 5.233078 4.296473 2.801343 2.421355 13 C 7.095199 4.665216 3.791684 2.424021 2.792865 14 C 5.748295 3.385102 2.507741 1.400076 2.417825 15 O 2.924505 1.438634 1.438635 2.499840 2.924507 16 H 2.152272 4.662244 5.580643 7.043879 7.829251 17 H 3.405732 5.382389 6.294029 7.666149 8.760437 18 H 3.878812 4.658488 5.440706 6.531718 7.822651 19 H 3.401514 2.707313 3.360288 4.198713 5.518292 20 H 1.085194 2.706362 3.571326 4.946563 5.517672 21 H 3.219304 1.092473 2.193269 2.765878 3.563890 22 H 3.563885 2.193269 1.092473 2.205957 3.219301 23 H 5.517672 3.571330 2.706362 2.147282 1.085194 24 H 7.829251 5.580647 4.662245 3.403736 2.152272 25 H 8.760435 6.294029 5.382390 3.887266 3.405731 26 H 7.822646 5.440701 4.658487 3.405984 3.878810 27 H 5.518288 3.360284 2.707315 2.155365 3.401515 11 12 13 14 15 11 C 0.000000 12 C 1.397510 0.000000 13 C 2.418055 1.398089 0.000000 14 C 2.790918 2.420159 1.395435 0.000000 15 O 4.300991 5.119078 4.888307 3.734647 0.000000 16 H 9.198150 9.817669 9.204154 7.836547 4.943994 17 H 10.033028 10.332437 9.422744 8.054624 6.177279 18 H 8.910846 8.899523 7.788577 6.515800 5.834499 19 H 6.511071 6.449274 5.362367 4.100223 4.044600 20 H 6.888705 7.655031 7.254463 5.968069 2.593580 21 H 4.632058 5.022041 4.489365 3.375533 2.123838 22 H 4.443216 4.866021 4.262952 2.965814 2.123838 23 H 2.161148 3.408395 3.877957 3.397198 2.593584 24 H 1.085955 2.157514 3.403714 3.876863 4.943996 25 H 2.157978 1.085925 2.157859 3.404341 6.177279 26 H 3.403956 2.158569 1.085964 2.152060 5.834497 27 H 3.877920 3.406118 2.156908 1.087014 4.044600 16 17 18 19 20 16 H 0.000000 17 H 2.487712 0.000000 18 H 4.303785 2.488120 0.000000 19 H 4.963855 4.303508 2.480484 0.000000 20 H 2.487570 4.307379 4.963868 4.291475 0.000000 21 H 5.309692 5.932656 5.039955 2.956069 3.390221 22 H 5.435484 6.020253 5.216490 3.413364 3.727158 23 H 7.497374 8.720414 8.087264 5.930474 5.088771 24 H 9.887815 10.896453 9.896912 7.518657 7.497375 25 H 10.896451 11.383266 9.878386 7.422899 8.720413 26 H 9.896906 9.878383 8.036015 5.678263 8.087258 27 H 7.518654 7.422897 5.678264 3.321962 5.930471 21 22 23 24 25 21 H 0.000000 22 H 3.108691 0.000000 23 H 3.727166 3.390215 0.000000 24 H 5.435490 5.309690 2.487571 0.000000 25 H 6.020251 5.932658 4.307378 2.487711 0.000000 26 H 5.216480 5.039958 4.963865 4.303785 2.488120 27 H 3.413354 2.956077 4.291475 4.963856 4.303508 26 27 26 H 0.000000 27 H 2.480482 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -4.218363 0.815305 -0.103217 2 6 0 -4.635779 -0.516815 -0.168435 3 6 0 -3.701324 -1.545118 -0.013379 4 6 0 -2.357359 -1.241270 0.207243 5 6 0 -1.937756 0.092730 0.275017 6 6 0 -2.873844 1.119083 0.118599 7 6 0 -0.500917 0.411708 0.538981 8 6 0 0.500917 0.411711 -0.538979 9 6 0 1.937756 0.092730 -0.275018 10 6 0 2.873846 1.119082 -0.118601 11 6 0 4.218364 0.815304 0.103214 12 6 0 4.635779 -0.516817 0.168433 13 6 0 3.701322 -1.545117 0.013379 14 6 0 2.357357 -1.241269 -0.207243 15 8 0 0.000000 1.647935 0.000005 16 1 0 -4.938711 1.618535 -0.226575 17 1 0 -5.681308 -0.752917 -0.342669 18 1 0 -4.017409 -2.582548 -0.069484 19 1 0 -1.629151 -2.039874 0.323619 20 1 0 -2.539441 2.150696 0.158535 21 1 0 -0.139445 0.200622 1.548078 22 1 0 0.139445 0.200633 -1.548078 23 1 0 2.539443 2.150696 -0.158537 24 1 0 4.938715 1.618533 0.226571 25 1 0 5.681308 -0.752919 0.342668 26 1 0 4.017405 -2.582548 0.069485 27 1 0 1.629149 -2.039873 -0.323617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0332749 0.2686695 0.2410537 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9537394031 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.9333430351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 2173 1393. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2173 1393. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -615.944139134 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001301 -0.000030301 -0.000716763 2 6 0.000138095 0.000161841 0.000630897 3 6 -0.000028560 0.000106332 0.000171880 4 6 0.000270919 -0.000855102 -0.000192397 5 6 0.000441025 -0.000673088 0.000449752 6 6 -0.000854620 0.000742862 -0.000314212 7 6 -0.001266061 -0.002843595 -0.000049106 8 6 0.000612785 0.002805664 0.001202123 9 6 -0.000631854 0.000661831 -0.000113122 10 6 0.000729516 -0.000750396 0.000533844 11 6 0.000613313 0.000066337 -0.000366774 12 6 -0.000607474 -0.000189282 0.000197184 13 6 -0.000129481 -0.000115529 0.000107025 14 6 0.000001451 0.000870889 -0.000288269 15 8 -0.000245551 -0.000014225 0.000433644 16 1 -0.000131704 -0.000116496 -0.000083813 17 1 -0.000007328 -0.000038364 0.000009017 18 1 -0.000091511 -0.000056834 -0.000091927 19 1 0.000043902 -0.000097845 -0.000051178 20 1 0.000171654 0.000012680 0.000039333 21 1 0.000176581 0.000415834 -0.000840125 22 1 0.000641059 -0.000368224 -0.000602873 23 1 -0.000121765 -0.000009760 -0.000127501 24 1 0.000136124 0.000116653 0.000075481 25 1 -0.000004976 0.000037693 0.000012736 26 1 0.000124630 0.000058874 0.000033922 27 1 0.000018528 0.000101552 -0.000058779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843595 RMS 0.000606612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665608 RMS 0.000443538 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.82D-04 DEPred=-5.59D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 8.4853D-01 9.7901D-01 Trust test= 1.58D+00 RLast= 3.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.00684 0.01491 0.01506 0.02036 Eigenvalues --- 0.02047 0.02070 0.02070 0.02080 0.02096 Eigenvalues --- 0.02118 0.02125 0.02155 0.02156 0.02162 Eigenvalues --- 0.02163 0.02179 0.02180 0.02197 0.02197 Eigenvalues --- 0.02429 0.02627 0.03621 0.14497 0.14897 Eigenvalues --- 0.15973 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16199 Eigenvalues --- 0.16342 0.19238 0.21361 0.22000 0.22000 Eigenvalues --- 0.22005 0.22142 0.23480 0.23527 0.24995 Eigenvalues --- 0.25496 0.31388 0.31734 0.32734 0.34225 Eigenvalues --- 0.34956 0.35006 0.35055 0.35082 0.35180 Eigenvalues --- 0.35181 0.35183 0.35193 0.35194 0.35198 Eigenvalues --- 0.35233 0.38757 0.40219 0.41627 0.41674 Eigenvalues --- 0.41769 0.44900 0.45095 0.45900 0.46064 Eigenvalues --- 0.46137 0.46398 0.46655 0.46852 0.54348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.38803328D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.57594 -3.57594 Iteration 1 RMS(Cart)= 0.22904101 RMS(Int)= 0.18848727 Iteration 2 RMS(Cart)= 0.22569392 RMS(Int)= 0.12968868 Iteration 3 RMS(Cart)= 0.22661462 RMS(Int)= 0.07157494 Iteration 4 RMS(Cart)= 0.22672870 RMS(Int)= 0.01786160 Iteration 5 RMS(Cart)= 0.05046451 RMS(Int)= 0.00072053 Iteration 6 RMS(Cart)= 0.00123801 RMS(Int)= 0.00041842 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00041842 Iteration 1 RMS(Cart)= 0.22833176 RMS(Int)= 0.17391701 Iteration 2 RMS(Cart)= 0.22567929 RMS(Int)= 0.11518993 Iteration 3 RMS(Cart)= 0.22660027 RMS(Int)= 0.05732045 Iteration 4 RMS(Cart)= 0.21648457 RMS(Int)= 0.01238117 Iteration 5 RMS(Cart)= 0.02055007 RMS(Int)= 0.00039789 Iteration 6 RMS(Cart)= 0.00014481 RMS(Int)= 0.00038991 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038991 ITry= 2 IFail=0 DXMaxC= 2.98D+00 DCOld= 3.13D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64091 -0.00067 0.00109 -0.00075 0.00035 2.64126 R2 2.63833 0.00023 0.00457 0.00159 0.00600 2.64433 R3 2.05216 0.00012 0.00059 0.00070 0.00123 2.05338 R4 2.64201 -0.00019 0.00165 0.00400 0.00517 2.64718 R5 2.05210 0.00001 -0.00242 -0.00084 -0.00318 2.04893 R6 2.63699 -0.00011 0.00335 -0.00267 0.00094 2.63793 R7 2.05218 0.00007 0.00085 0.00011 0.00095 2.05312 R8 2.64576 0.00035 -0.00080 -0.00142 -0.00201 2.64375 R9 2.05416 0.00003 -0.00402 -0.00091 -0.00483 2.04932 R10 2.64165 0.00047 -0.00900 -0.00259 -0.01126 2.63039 R11 2.82571 0.00042 0.01068 -0.00378 0.00728 2.83299 R12 2.05072 0.00000 -0.00876 -0.00425 -0.01259 2.03814 R13 2.78096 0.00367 -0.04740 0.00019 -0.04597 2.73499 R14 2.71863 0.00014 0.01811 0.00464 0.02166 2.74029 R15 2.06447 -0.00028 0.01234 0.00367 0.01564 2.08012 R16 2.82571 0.00042 0.01068 -0.00378 0.00728 2.83299 R17 2.71863 0.00014 0.01811 0.00464 0.02166 2.74029 R18 2.06447 -0.00028 0.01234 0.00367 0.01564 2.08012 R19 2.64165 0.00046 -0.00901 -0.00259 -0.01127 2.63038 R20 2.64576 0.00035 -0.00079 -0.00141 -0.00199 2.64377 R21 2.63833 0.00023 0.00457 0.00160 0.00601 2.64433 R22 2.05072 0.00000 -0.00876 -0.00425 -0.01259 2.03813 R23 2.64091 -0.00067 0.00109 -0.00075 0.00035 2.64126 R24 2.05216 0.00012 0.00060 0.00070 0.00123 2.05339 R25 2.64201 -0.00019 0.00164 0.00400 0.00517 2.64718 R26 2.05210 0.00001 -0.00242 -0.00085 -0.00318 2.04892 R27 2.63699 -0.00011 0.00334 -0.00268 0.00093 2.63792 R28 2.05217 0.00007 0.00085 0.00011 0.00095 2.05312 R29 2.05416 0.00003 -0.00402 -0.00091 -0.00484 2.04932 A1 2.09724 -0.00003 0.00693 0.00092 0.00768 2.10491 A2 2.09626 -0.00013 -0.01138 -0.00453 -0.01542 2.08084 A3 2.08969 0.00016 0.00444 0.00362 0.00774 2.09743 A4 2.09010 0.00023 0.00034 0.00263 0.00255 2.09265 A5 2.09706 -0.00013 0.00126 -0.00105 0.00039 2.09745 A6 2.09601 -0.00010 -0.00159 -0.00158 -0.00294 2.09307 A7 2.09568 0.00008 0.00055 0.00140 0.00170 2.09738 A8 2.09713 -0.00017 -0.00768 -0.00308 -0.01042 2.08670 A9 2.09037 0.00008 0.00717 0.00170 0.00873 2.09910 A10 2.09875 -0.00001 -0.01332 -0.01101 -0.02318 2.07557 A11 2.09689 -0.00006 0.01922 0.01029 0.02845 2.12534 A12 2.08754 0.00007 -0.00592 0.00073 -0.00530 2.08223 A13 2.08685 -0.00032 0.02387 0.01716 0.03940 2.12625 A14 2.09414 -0.00028 -0.00541 -0.01457 -0.01862 2.07552 A15 2.10202 0.00059 -0.01872 -0.00248 -0.02104 2.08098 A16 2.09775 0.00004 -0.01833 -0.01111 -0.02830 2.06945 A17 2.10533 0.00015 0.03055 0.01922 0.04778 2.15311 A18 2.08001 -0.00019 -0.01234 -0.00809 -0.01967 2.06034 A19 2.12333 0.00084 0.03758 0.02987 0.06393 2.18727 A20 2.03952 0.00071 0.02047 0.01526 0.03214 2.07166 A21 2.02615 -0.00058 -0.00971 -0.00994 -0.01866 2.00748 A22 2.03907 -0.00024 -0.01905 -0.01519 -0.03297 2.00610 A23 1.97891 0.00012 -0.03850 -0.01782 -0.05450 1.92441 A24 2.12333 0.00084 0.03758 0.02987 0.06393 2.18726 A25 2.03907 -0.00024 -0.01905 -0.01520 -0.03298 2.00609 A26 2.03952 0.00071 0.02049 0.01526 0.03215 2.07167 A27 2.02615 -0.00058 -0.00971 -0.00994 -0.01865 2.00749 A28 1.97891 0.00012 -0.03852 -0.01781 -0.05452 1.92439 A29 2.10202 0.00059 -0.01871 -0.00247 -0.02102 2.08100 A30 2.09414 -0.00028 -0.00542 -0.01458 -0.01864 2.07550 A31 2.08685 -0.00032 0.02387 0.01716 0.03941 2.12626 A32 2.09775 0.00004 -0.01833 -0.01111 -0.02829 2.06946 A33 2.08001 -0.00019 -0.01234 -0.00809 -0.01967 2.06034 A34 2.10533 0.00015 0.03054 0.01921 0.04777 2.15311 A35 2.09724 -0.00003 0.00693 0.00092 0.00768 2.10491 A36 2.08969 0.00016 0.00445 0.00362 0.00774 2.09743 A37 2.09626 -0.00013 -0.01138 -0.00453 -0.01542 2.08084 A38 2.09010 0.00023 0.00033 0.00263 0.00253 2.09264 A39 2.09706 -0.00013 0.00127 -0.00104 0.00042 2.09748 A40 2.09601 -0.00010 -0.00160 -0.00158 -0.00295 2.09306 A41 2.09568 0.00008 0.00056 0.00141 0.00172 2.09740 A42 2.09713 -0.00017 -0.00769 -0.00308 -0.01044 2.08669 A43 2.09037 0.00008 0.00717 0.00170 0.00872 2.09909 A44 2.09875 -0.00001 -0.01333 -0.01102 -0.02320 2.07555 A45 2.08754 0.00007 -0.00592 0.00073 -0.00531 2.08223 A46 2.09689 -0.00006 0.01923 0.01030 0.02847 2.12536 D1 -0.00224 -0.00001 -0.00196 -0.00290 -0.00447 -0.00672 D2 -3.13976 -0.00003 -0.00165 -0.00455 -0.00561 3.13781 D3 3.13760 0.00003 -0.00347 0.00314 -0.00066 3.13694 D4 0.00008 0.00001 -0.00316 0.00150 -0.00180 -0.00172 D5 0.00136 -0.00001 -0.00529 -0.00301 -0.00791 -0.00655 D6 3.12847 0.00003 -0.01732 -0.00185 -0.01921 3.10927 D7 -3.13849 -0.00004 -0.00377 -0.00902 -0.01173 3.13296 D8 -0.01137 -0.00001 -0.01580 -0.00786 -0.02304 -0.03441 D9 0.00134 0.00002 0.01114 0.00581 0.01647 0.01781 D10 -3.13446 -0.00002 0.00501 0.00159 0.00655 -3.12791 D11 3.13886 0.00004 0.01084 0.00746 0.01762 -3.12671 D12 0.00306 0.00000 0.00471 0.00323 0.00770 0.01075 D13 0.00045 -0.00002 -0.01320 -0.00284 -0.01577 -0.01532 D14 -3.13692 -0.00005 -0.00424 -0.00650 -0.01012 3.13614 D15 3.13628 0.00002 -0.00716 0.00135 -0.00584 3.13043 D16 -0.00109 -0.00001 0.00180 -0.00231 -0.00019 -0.00129 D17 -0.00134 0.00000 0.00594 -0.00306 0.00317 0.00184 D18 3.12019 0.00004 -0.01119 0.00323 -0.00854 3.11165 D19 3.13605 0.00004 -0.00295 0.00060 -0.00225 3.13381 D20 -0.02561 0.00008 -0.02007 0.00690 -0.01397 -0.03957 D21 0.00043 0.00001 0.00331 0.00598 0.00861 0.00905 D22 -3.12689 -0.00003 0.01490 0.00461 0.01874 -3.10815 D23 -3.12100 -0.00002 0.02039 -0.00020 0.02034 -3.10066 D24 0.03486 -0.00006 0.03198 -0.00157 0.03046 0.06532 D25 1.44331 0.00080 0.33246 0.48919 0.77186 2.21517 D26 2.64445 0.00047 0.37022 0.50655 0.82700 -2.81174 D27 -1.22998 0.00084 0.31799 0.48286 0.75214 -0.47785 D28 -1.71853 0.00083 0.31557 0.49576 0.76116 -0.95737 D29 -0.51739 0.00050 0.35333 0.51313 0.81629 0.29890 D30 1.89137 0.00087 0.30109 0.48943 0.74143 2.63280 D31 -2.63497 0.00030 0.03037 0.01220 0.04240 -2.59257 D32 0.03506 0.00018 0.04751 0.02000 0.06569 0.10075 D33 0.03506 0.00018 0.04750 0.02002 0.06570 0.10076 D34 2.70509 0.00005 0.06464 0.02782 0.08900 2.79408 D35 -1.71853 0.00083 0.31555 0.49572 0.76111 -0.95743 D36 1.44330 0.00080 0.33241 0.48913 0.77176 2.21506 D37 -0.51740 0.00050 0.35332 0.51309 0.81625 0.29885 D38 2.64444 0.00047 0.37018 0.50650 0.82691 -2.81184 D39 1.89136 0.00087 0.30108 0.48941 0.74139 2.63275 D40 -1.22999 0.00084 0.31793 0.48282 0.75205 -0.47794 D41 -3.12100 -0.00002 0.02037 -0.00021 0.02030 -3.10070 D42 0.03486 -0.00006 0.03194 -0.00159 0.03042 0.06528 D43 0.00043 0.00001 0.00332 0.00598 0.00863 0.00906 D44 -3.12689 -0.00003 0.01490 0.00461 0.01874 -3.10815 D45 3.12019 0.00004 -0.01116 0.00324 -0.00852 3.11167 D46 -0.02561 0.00008 -0.02005 0.00690 -0.01394 -0.03955 D47 -0.00134 0.00000 0.00592 -0.00307 0.00315 0.00182 D48 3.13605 0.00004 -0.00297 0.00059 -0.00227 3.13378 D49 0.00136 -0.00001 -0.00529 -0.00301 -0.00791 -0.00655 D50 -3.13849 -0.00004 -0.00375 -0.00901 -0.01170 3.13300 D51 3.12847 0.00003 -0.01731 -0.00184 -0.01920 3.10928 D52 -0.01137 -0.00001 -0.01577 -0.00785 -0.02299 -0.03436 D53 -0.00224 -0.00001 -0.00196 -0.00291 -0.00448 -0.00672 D54 -3.13976 -0.00003 -0.00167 -0.00456 -0.00564 3.13779 D55 3.13759 0.00003 -0.00349 0.00313 -0.00069 3.13690 D56 0.00008 0.00001 -0.00321 0.00148 -0.00186 -0.00178 D57 0.00134 0.00002 0.01113 0.00581 0.01647 0.01781 D58 -3.13446 -0.00002 0.00503 0.00160 0.00658 -3.12788 D59 3.13886 0.00004 0.01085 0.00746 0.01764 -3.12669 D60 0.00306 0.00000 0.00475 0.00325 0.00775 0.01081 D61 0.00045 -0.00002 -0.01319 -0.00283 -0.01575 -0.01530 D62 -3.13692 -0.00005 -0.00423 -0.00649 -0.01010 3.13617 D63 3.13627 0.00002 -0.00717 0.00135 -0.00586 3.13042 D64 -0.00109 -0.00001 0.00179 -0.00231 -0.00021 -0.00130 Item Value Threshold Converged? Maximum Force 0.003666 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 2.977670 0.001800 NO RMS Displacement 0.856940 0.001200 NO Predicted change in Energy=-3.522723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506745 -5.731611 -0.132339 2 6 0 2.905179 -6.704106 -1.053779 3 6 0 4.246774 -7.102918 -1.111978 4 6 0 5.182469 -6.547088 -0.237818 5 6 0 4.760229 -5.577455 0.678020 6 6 0 3.435340 -5.155399 0.741610 7 6 0 5.756833 -5.008789 1.642832 8 6 0 6.021253 -3.599473 1.839228 9 6 0 7.344681 -3.011766 2.227313 10 6 0 7.983455 -3.473759 3.374490 11 6 0 9.193829 -2.881148 3.751193 12 6 0 9.751260 -1.853013 2.985843 13 6 0 9.099921 -1.414033 1.825942 14 6 0 7.885150 -1.986100 1.444266 15 8 0 5.269746 -4.340228 2.833864 16 1 0 1.464130 -5.427323 -0.099626 17 1 0 2.179172 -7.148531 -1.725334 18 1 0 4.552787 -7.850018 -1.839029 19 1 0 6.226342 -6.840363 -0.256829 20 1 0 3.182928 -4.381813 1.449487 21 1 0 6.593399 -5.677758 1.896383 22 1 0 5.354758 -2.920596 1.285551 23 1 0 7.528367 -4.288521 3.915132 24 1 0 9.710595 -3.216070 4.646454 25 1 0 10.687675 -1.396313 3.286063 26 1 0 9.544643 -0.623254 1.228198 27 1 0 7.356330 -1.662865 0.554373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397694 0.000000 3 C 2.422370 1.400826 0.000000 4 C 2.799219 2.424148 1.395933 0.000000 5 C 2.399716 2.776631 2.407233 1.399012 0.000000 6 C 1.399320 2.429606 2.808388 2.438962 1.391943 7 C 3.773165 4.275247 3.775531 2.496618 1.499153 8 C 4.559041 5.264803 4.912486 3.702176 2.617441 9 C 6.030849 6.641394 6.122534 4.821881 3.957582 10 C 6.884047 7.472187 6.874735 5.508143 4.699539 11 C 8.241605 8.789191 8.120784 6.741093 6.030860 12 C 8.789174 9.312382 8.640197 7.300697 6.641378 13 C 8.120734 8.640168 8.034167 6.778923 6.122478 14 C 6.741052 7.300679 6.778938 5.562059 4.821835 15 O 4.285847 5.127656 4.924287 3.783263 2.537321 16 H 1.086603 2.148768 3.402290 3.885744 3.389917 17 H 2.156988 1.084245 2.157142 3.405030 3.860861 18 H 3.403928 2.155074 1.086465 2.158241 3.397516 19 H 3.883327 3.418160 2.172305 1.084455 2.149039 20 H 2.186631 3.425862 3.885523 3.396112 2.124288 21 H 4.562823 4.833198 4.072833 2.702086 2.203402 22 H 4.245398 5.078174 4.946473 3.937230 2.789527 23 H 6.609177 7.204095 6.630349 5.277438 4.450037 24 H 9.003347 9.537962 8.838578 7.446859 6.769839 25 H 9.869544 10.371795 9.664022 8.321990 7.708337 26 H 8.802181 9.287985 8.690794 7.501305 6.909228 27 H 6.367476 6.914695 6.483846 5.404524 4.698835 6 7 8 9 10 6 C 0.000000 7 C 2.494599 0.000000 8 C 3.211327 1.447294 0.000000 9 C 4.699513 2.617438 1.499156 0.000000 10 C 5.517728 3.211355 2.494607 1.391936 0.000000 11 C 6.884040 4.559056 3.773173 2.399713 1.399321 12 C 7.472160 5.264793 4.275254 2.776634 2.429608 13 C 6.874670 4.912438 3.775516 2.407222 2.808375 14 C 5.508084 3.702136 2.496614 1.399021 2.438967 15 O 2.899496 1.450098 1.450097 2.537335 2.899528 16 H 2.160390 4.651733 5.278973 6.769818 7.641170 17 H 3.411209 5.359355 6.329573 7.708354 8.555808 18 H 3.894786 4.652490 5.809742 6.909305 7.622460 19 H 3.409645 2.680263 3.865084 4.698914 5.254326 20 H 1.078535 2.656213 2.969856 4.449969 5.251214 21 H 3.402896 1.100750 2.156359 2.789526 2.995775 22 H 2.995728 2.156355 1.100750 2.203411 3.402896 23 H 5.251247 2.969927 2.656230 2.124283 1.078535 24 H 7.641180 5.278998 4.651747 3.389916 2.160396 25 H 8.555778 6.329565 5.359360 3.860861 3.411218 26 H 7.622381 5.809677 4.652474 3.397507 3.894773 27 H 5.254238 3.865016 2.680249 2.149045 3.409645 11 12 13 14 15 11 C 0.000000 12 C 1.397694 0.000000 13 C 2.422361 1.400827 0.000000 14 C 2.799226 2.424158 1.395925 0.000000 15 O 4.285888 5.127699 4.924304 3.783284 0.000000 16 H 9.003336 9.537941 8.838530 7.446819 4.926444 17 H 9.869565 10.371799 9.663995 8.321973 6.182596 18 H 8.802245 9.288034 8.690820 7.501347 5.888003 19 H 6.367542 6.914739 6.483861 5.404557 4.088781 20 H 6.609143 7.204040 6.630252 5.277343 2.504603 21 H 4.245419 5.078157 4.946410 3.937178 2.102360 22 H 4.562829 4.833214 4.072837 2.702102 2.102346 23 H 2.186628 3.425862 3.885509 3.396118 2.504632 24 H 1.086606 2.148768 3.402285 3.885754 4.926495 25 H 2.157001 1.084242 2.157135 3.405028 6.182643 26 H 3.403918 2.155067 1.086465 2.158229 5.888022 27 H 3.883332 3.418171 2.172306 1.084454 4.088788 16 17 18 19 20 16 H 0.000000 17 H 2.473210 0.000000 18 H 4.293574 2.477712 0.000000 19 H 4.969915 4.316371 2.514667 0.000000 20 H 2.539116 4.329174 4.971851 4.268296 0.000000 21 H 5.509643 5.896219 4.778714 2.474409 3.675664 22 H 4.831085 6.084835 5.891126 4.301531 2.622761 23 H 7.361394 8.283019 7.392476 5.060871 4.997094 24 H 9.768269 10.620087 9.494100 7.022656 7.361384 25 H 10.620062 11.427893 10.273934 7.879927 8.282961 26 H 9.494045 10.273887 9.303367 7.202004 7.392371 27 H 7.022598 7.879884 7.202020 5.361101 5.060750 21 22 23 24 25 21 H 0.000000 22 H 3.083714 0.000000 23 H 2.622879 3.675662 0.000000 24 H 4.831119 5.509654 2.539114 0.000000 25 H 6.084824 5.896227 4.329183 2.473229 0.000000 26 H 5.891038 4.778724 4.971838 4.293566 2.477691 27 H 4.301445 2.474429 4.268298 4.969923 4.316369 26 27 26 H 0.000000 27 H 2.514666 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -4.015861 0.478972 -0.924007 2 6 0 -4.653914 -0.490820 -0.145586 3 6 0 -3.930734 -1.191163 0.828499 4 6 0 -2.579993 -0.908028 1.038171 5 6 0 -1.963039 0.068706 0.249126 6 6 0 -2.659168 0.764838 -0.734902 7 6 0 -0.522766 0.400291 0.500379 8 6 0 0.522774 0.400340 -0.500374 9 6 0 1.963053 0.068759 -0.249135 10 6 0 2.659198 0.764857 0.734895 11 6 0 4.015884 0.478952 0.924002 12 6 0 4.653915 -0.490852 0.145577 13 6 0 3.930701 -1.191164 -0.828509 14 6 0 2.579974 -0.908006 -1.038184 15 8 0 -0.000017 1.656945 0.000039 16 1 0 -4.586304 1.012518 -1.679407 17 1 0 -5.706298 -0.704295 -0.295596 18 1 0 -4.429132 -1.952823 1.421693 19 1 0 -1.996775 -1.430594 1.788387 20 1 0 -2.115837 1.482646 -1.328855 21 1 0 -0.178326 0.227705 1.531507 22 1 0 0.178333 0.227821 -1.531512 23 1 0 2.115894 1.482685 1.328849 24 1 0 4.586335 1.012454 1.679431 25 1 0 5.706294 -0.704357 0.295555 26 1 0 4.429074 -1.952854 -1.421686 27 1 0 1.996732 -1.430564 -1.788386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9828205 0.2553253 0.2505212 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.9474669391 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 860.9268747404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.81D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000005 0.007417 0.000001 Ang= -0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13293075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2087. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 2087 1341. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2087. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1807 931. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -615.945983270 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0096 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003006819 0.002794204 0.001450891 2 6 0.004397122 0.001083204 0.002135827 3 6 -0.000285391 -0.000886378 -0.001501521 4 6 -0.007569924 0.001952978 -0.001037348 5 6 0.012257231 0.004736290 0.011620993 6 6 -0.001547854 -0.006290552 -0.012134693 7 6 0.005888688 -0.028266606 0.006976155 8 6 -0.009809152 0.028037248 -0.000058083 9 6 -0.016132630 -0.004957808 -0.004796472 10 6 0.011019812 0.006840969 -0.004575231 11 6 0.000386874 -0.002946433 0.003182477 12 6 -0.004068489 -0.001065563 -0.002728706 13 6 0.001415347 0.000957015 -0.000484903 14 6 0.004833195 -0.002120086 0.005867114 15 8 0.003777931 0.000219579 -0.006661879 16 1 0.000234114 0.000693930 0.000563463 17 1 -0.000795233 -0.000202604 -0.000495858 18 1 0.000565472 -0.000102484 0.000561044 19 1 0.000542079 -0.002131232 -0.000892744 20 1 -0.005213010 0.000972591 0.003649522 21 1 -0.003285925 0.001894430 -0.006038895 22 1 0.006921187 -0.001681259 -0.000374741 23 1 -0.000420093 -0.001301399 0.006289726 24 1 -0.000585998 -0.000712983 0.000053242 25 1 0.000830415 0.000203093 0.000438631 26 1 -0.000775152 0.000091366 -0.000191449 27 1 0.000426202 0.002188489 -0.000816561 ------------------------------------------------------------------- Cartesian Forces: Max 0.028266606 RMS 0.006321511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020034493 RMS 0.003041306 Search for a local minimum. Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.84D-03 DEPred=-3.52D-03 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 2.71D+00 DXNew= 1.4270D+00 8.1315D+00 Trust test= 5.23D-01 RLast= 2.71D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00684 0.01512 0.01535 0.02035 Eigenvalues --- 0.02057 0.02071 0.02077 0.02084 0.02114 Eigenvalues --- 0.02119 0.02137 0.02155 0.02156 0.02162 Eigenvalues --- 0.02162 0.02179 0.02182 0.02197 0.02198 Eigenvalues --- 0.02528 0.02629 0.03581 0.13863 0.15008 Eigenvalues --- 0.15761 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16046 Eigenvalues --- 0.16283 0.19276 0.21457 0.21999 0.22000 Eigenvalues --- 0.22010 0.22170 0.23495 0.24326 0.24988 Eigenvalues --- 0.25504 0.31699 0.31734 0.32734 0.34226 Eigenvalues --- 0.34956 0.35042 0.35055 0.35087 0.35180 Eigenvalues --- 0.35181 0.35183 0.35193 0.35194 0.35201 Eigenvalues --- 0.35233 0.38947 0.40405 0.41556 0.41749 Eigenvalues --- 0.41832 0.44873 0.45082 0.46013 0.46063 Eigenvalues --- 0.46142 0.46409 0.46852 0.46904 0.60642 RFO step: Lambda=-1.66816968D-03 EMin= 1.34302004D-03 Quartic linear search produced a step of -0.31304. Iteration 1 RMS(Cart)= 0.19477781 RMS(Int)= 0.01059176 Iteration 2 RMS(Cart)= 0.02008116 RMS(Int)= 0.00010646 Iteration 3 RMS(Cart)= 0.00018681 RMS(Int)= 0.00007604 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64126 -0.00108 -0.00011 0.00028 0.00017 2.64142 R2 2.64433 -0.00303 -0.00188 -0.00237 -0.00425 2.64009 R3 2.05338 -0.00001 -0.00038 -0.00011 -0.00050 2.05289 R4 2.64718 -0.00203 -0.00162 -0.00200 -0.00363 2.64354 R5 2.04893 0.00092 0.00099 0.00051 0.00150 2.05043 R6 2.63793 -0.00082 -0.00029 0.00087 0.00057 2.63850 R7 2.05312 -0.00015 -0.00030 -0.00004 -0.00034 2.05278 R8 2.64375 0.00110 0.00063 0.00068 0.00132 2.64507 R9 2.04932 0.00111 0.00151 0.00008 0.00160 2.05092 R10 2.63039 0.00715 0.00352 0.00494 0.00848 2.63887 R11 2.83299 -0.00324 -0.00228 -0.00204 -0.00432 2.82867 R12 2.03814 0.00431 0.00394 0.00376 0.00769 2.04583 R13 2.73499 0.02003 0.01439 0.01469 0.02888 2.76387 R14 2.74029 -0.00230 -0.00678 0.00129 -0.00539 2.73490 R15 2.08012 -0.00504 -0.00490 -0.00259 -0.00748 2.07263 R16 2.83299 -0.00324 -0.00228 -0.00204 -0.00432 2.82867 R17 2.74029 -0.00230 -0.00678 0.00129 -0.00539 2.73489 R18 2.08012 -0.00504 -0.00490 -0.00259 -0.00748 2.07263 R19 2.63038 0.00715 0.00353 0.00494 0.00848 2.63886 R20 2.64377 0.00110 0.00062 0.00068 0.00131 2.64508 R21 2.64433 -0.00303 -0.00188 -0.00237 -0.00425 2.64009 R22 2.03813 0.00431 0.00394 0.00376 0.00769 2.04583 R23 2.64126 -0.00108 -0.00011 0.00028 0.00017 2.64143 R24 2.05339 -0.00002 -0.00039 -0.00011 -0.00050 2.05289 R25 2.64718 -0.00203 -0.00162 -0.00200 -0.00363 2.64355 R26 2.04892 0.00092 0.00100 0.00051 0.00151 2.05043 R27 2.63792 -0.00082 -0.00029 0.00087 0.00058 2.63849 R28 2.05312 -0.00014 -0.00030 -0.00004 -0.00034 2.05278 R29 2.04932 0.00112 0.00151 0.00008 0.00160 2.05092 A1 2.10491 -0.00157 -0.00240 -0.00164 -0.00402 2.10089 A2 2.08084 0.00172 0.00483 0.00184 0.00666 2.08750 A3 2.09743 -0.00015 -0.00242 -0.00021 -0.00264 2.09479 A4 2.09265 0.00096 -0.00080 0.00070 -0.00011 2.09255 A5 2.09745 -0.00074 -0.00012 -0.00060 -0.00072 2.09673 A6 2.09307 -0.00022 0.00092 -0.00008 0.00083 2.09391 A7 2.09738 0.00005 -0.00053 -0.00087 -0.00140 2.09598 A8 2.08670 0.00071 0.00326 0.00070 0.00396 2.09067 A9 2.09910 -0.00076 -0.00273 0.00017 -0.00256 2.09654 A10 2.07557 0.00370 0.00726 0.00459 0.01187 2.08744 A11 2.12534 -0.00383 -0.00891 -0.00393 -0.01285 2.11249 A12 2.08223 0.00012 0.00166 -0.00068 0.00097 2.08320 A13 2.12625 -0.00793 -0.01233 -0.00810 -0.02047 2.10579 A14 2.07552 0.00254 0.00583 0.00589 0.01164 2.08716 A15 2.08098 0.00542 0.00659 0.00272 0.00923 2.09020 A16 2.06945 0.00480 0.00886 0.00539 0.01423 2.08368 A17 2.15311 -0.00628 -0.01496 -0.00924 -0.02426 2.12885 A18 2.06034 0.00150 0.00616 0.00420 0.01029 2.07063 A19 2.18727 -0.00362 -0.02001 -0.00319 -0.02318 2.16409 A20 2.07166 0.00065 -0.01006 -0.00137 -0.01116 2.06050 A21 2.00748 -0.00030 0.00584 0.00007 0.00581 2.01329 A22 2.00610 0.00379 0.01032 -0.00178 0.00852 2.01462 A23 1.92441 0.00353 0.01706 0.01223 0.02924 1.95365 A24 2.18726 -0.00362 -0.02001 -0.00319 -0.02317 2.16408 A25 2.00609 0.00379 0.01032 -0.00178 0.00853 2.01462 A26 2.07167 0.00065 -0.01007 -0.00137 -0.01117 2.06050 A27 2.00749 -0.00030 0.00584 0.00007 0.00580 2.01330 A28 1.92439 0.00354 0.01707 0.01224 0.02925 1.95364 A29 2.08100 0.00541 0.00658 0.00272 0.00921 2.09021 A30 2.07550 0.00254 0.00583 0.00589 0.01165 2.08715 A31 2.12626 -0.00793 -0.01234 -0.00810 -0.02047 2.10579 A32 2.06946 0.00480 0.00886 0.00539 0.01423 2.08369 A33 2.06034 0.00150 0.00616 0.00420 0.01029 2.07063 A34 2.15311 -0.00628 -0.01495 -0.00923 -0.02426 2.12885 A35 2.10491 -0.00157 -0.00240 -0.00164 -0.00403 2.10089 A36 2.09743 -0.00015 -0.00242 -0.00021 -0.00264 2.09479 A37 2.08084 0.00172 0.00483 0.00184 0.00666 2.08750 A38 2.09264 0.00096 -0.00079 0.00070 -0.00010 2.09254 A39 2.09748 -0.00074 -0.00013 -0.00060 -0.00074 2.09674 A40 2.09306 -0.00022 0.00092 -0.00008 0.00084 2.09390 A41 2.09740 0.00004 -0.00054 -0.00087 -0.00141 2.09599 A42 2.08669 0.00071 0.00327 0.00070 0.00397 2.09066 A43 2.09909 -0.00075 -0.00273 0.00017 -0.00256 2.09653 A44 2.07555 0.00371 0.00726 0.00459 0.01188 2.08743 A45 2.08223 0.00012 0.00166 -0.00068 0.00097 2.08320 A46 2.12536 -0.00383 -0.00891 -0.00394 -0.01286 2.11250 D1 -0.00672 0.00016 0.00140 0.00324 0.00463 -0.00209 D2 3.13781 -0.00013 0.00176 -0.00207 -0.00034 3.13747 D3 3.13694 0.00040 0.00021 0.00626 0.00647 -3.13977 D4 -0.00172 0.00011 0.00056 0.00095 0.00150 -0.00022 D5 -0.00655 0.00015 0.00247 0.00159 0.00413 -0.00242 D6 3.10927 0.00110 0.00601 0.01792 0.02384 3.13311 D7 3.13296 -0.00009 0.00367 -0.00146 0.00229 3.13525 D8 -0.03441 0.00087 0.00721 0.01487 0.02200 -0.01240 D9 0.01781 -0.00032 -0.00516 -0.00383 -0.00901 0.00880 D10 -3.12791 -0.00035 -0.00205 -0.00467 -0.00678 -3.13470 D11 -3.12671 -0.00003 -0.00552 0.00147 -0.00405 -3.13076 D12 0.01075 -0.00006 -0.00241 0.00062 -0.00182 0.00893 D13 -0.01532 0.00013 0.00494 -0.00049 0.00440 -0.01092 D14 3.13614 0.00001 0.00317 0.00209 0.00520 3.14135 D15 3.13043 0.00015 0.00183 0.00036 0.00215 3.13258 D16 -0.00129 0.00004 0.00006 0.00295 0.00295 0.00166 D17 0.00184 0.00024 -0.00099 0.00555 0.00457 0.00641 D18 3.11165 0.00114 0.00267 0.02433 0.02693 3.13858 D19 3.13381 0.00033 0.00070 0.00301 0.00370 3.13751 D20 -0.03957 0.00123 0.00437 0.02179 0.02606 -0.01351 D21 0.00905 -0.00037 -0.00270 -0.00607 -0.00879 0.00025 D22 -3.10815 -0.00115 -0.00587 -0.02132 -0.02733 -3.13548 D23 -3.10066 -0.00122 -0.00637 -0.02497 -0.03123 -3.13190 D24 0.06532 -0.00201 -0.00954 -0.04021 -0.04977 0.01555 D25 2.21517 0.00227 -0.24162 0.06199 -0.17959 2.03558 D26 -2.81174 -0.00459 -0.25888 0.05651 -0.20264 -3.01438 D27 -0.47785 0.00158 -0.23545 0.07497 -0.16051 -0.63835 D28 -0.95737 0.00291 -0.23827 0.08007 -0.15799 -1.11536 D29 0.29890 -0.00396 -0.25553 0.07460 -0.18103 0.11787 D30 2.63280 0.00221 -0.23210 0.09306 -0.13890 2.49390 D31 -2.59257 -0.00083 -0.01327 -0.00423 -0.01767 -2.61024 D32 0.10075 -0.00105 -0.02056 -0.01679 -0.03738 0.06337 D33 0.10076 -0.00105 -0.02057 -0.01679 -0.03739 0.06338 D34 2.79408 -0.00127 -0.02786 -0.02936 -0.05710 2.73699 D35 -0.95743 0.00291 -0.23826 0.08007 -0.15797 -1.11540 D36 2.21506 0.00228 -0.24159 0.06199 -0.17956 2.03551 D37 0.29885 -0.00396 -0.25552 0.07459 -0.18102 0.11783 D38 -2.81184 -0.00459 -0.25885 0.05652 -0.20261 -3.01445 D39 2.63275 0.00221 -0.23209 0.09305 -0.13889 2.49386 D40 -0.47794 0.00158 -0.23542 0.07497 -0.16048 -0.63842 D41 -3.10070 -0.00122 -0.00636 -0.02496 -0.03122 -3.13192 D42 0.06528 -0.00201 -0.00952 -0.04020 -0.04975 0.01553 D43 0.00906 -0.00037 -0.00270 -0.00607 -0.00880 0.00026 D44 -3.10815 -0.00115 -0.00587 -0.02132 -0.02733 -3.13548 D45 3.11167 0.00114 0.00267 0.02433 0.02692 3.13859 D46 -0.03955 0.00123 0.00436 0.02179 0.02605 -0.01350 D47 0.00182 0.00024 -0.00099 0.00555 0.00458 0.00640 D48 3.13378 0.00033 0.00071 0.00302 0.00371 3.13749 D49 -0.00655 0.00015 0.00248 0.00159 0.00413 -0.00242 D50 3.13300 -0.00009 0.00366 -0.00146 0.00227 3.13527 D51 3.10928 0.00110 0.00601 0.01791 0.02384 3.13311 D52 -0.03436 0.00087 0.00720 0.01486 0.02198 -0.01238 D53 -0.00672 0.00016 0.00140 0.00324 0.00463 -0.00209 D54 3.13779 -0.00013 0.00177 -0.00207 -0.00033 3.13745 D55 3.13690 0.00040 0.00022 0.00627 0.00649 -3.13980 D56 -0.00178 0.00011 0.00058 0.00096 0.00153 -0.00025 D57 0.01781 -0.00032 -0.00516 -0.00383 -0.00901 0.00880 D58 -3.12788 -0.00035 -0.00206 -0.00468 -0.00680 -3.13468 D59 -3.12669 -0.00003 -0.00552 0.00147 -0.00406 -3.13075 D60 0.01081 -0.00006 -0.00243 0.00062 -0.00185 0.00896 D61 -0.01530 0.00013 0.00493 -0.00049 0.00440 -0.01091 D62 3.13617 0.00001 0.00316 0.00209 0.00519 3.14136 D63 3.13042 0.00016 0.00183 0.00036 0.00216 3.13257 D64 -0.00130 0.00004 0.00006 0.00295 0.00296 0.00166 Item Value Threshold Converged? Maximum Force 0.020034 0.000450 NO RMS Force 0.003041 0.000300 NO Maximum Displacement 0.616180 0.001800 NO RMS Displacement 0.202831 0.001200 NO Predicted change in Energy=-1.996144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476931 -5.871118 -0.008569 2 6 0 2.905871 -6.663353 -1.077292 3 6 0 4.270590 -6.913334 -1.256126 4 6 0 5.202637 -6.381434 -0.362905 5 6 0 4.763795 -5.587168 0.702808 6 6 0 3.403683 -5.328514 0.885032 7 6 0 5.762995 -5.020318 1.662441 8 6 0 6.000956 -3.588765 1.844560 9 6 0 7.321334 -3.003205 2.237422 10 6 0 7.871905 -3.308990 3.483763 11 6 0 9.099123 -2.748899 3.847147 12 6 0 9.772211 -1.892511 2.971163 13 6 0 9.216604 -1.595430 1.722173 14 6 0 7.986693 -2.144663 1.354584 15 8 0 5.266498 -4.340404 2.839609 16 1 0 1.415890 -5.681414 0.126863 17 1 0 2.182467 -7.085982 -1.766774 18 1 0 4.602488 -7.523950 -2.090997 19 1 0 6.264951 -6.565788 -0.486922 20 1 0 3.100927 -4.705245 1.716845 21 1 0 6.613877 -5.672409 1.894228 22 1 0 5.346237 -2.925245 1.266606 23 1 0 7.332220 -3.981298 4.138576 24 1 0 9.534062 -2.975070 4.816587 25 1 0 10.723276 -1.456616 3.258884 26 1 0 9.744289 -0.934788 1.040178 27 1 0 7.541479 -1.924396 0.389627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397782 0.000000 3 C 2.420707 1.398903 0.000000 4 C 2.795612 2.421768 1.396235 0.000000 5 C 2.411728 2.789052 2.416483 1.399709 0.000000 6 C 1.397073 2.424939 2.801382 2.429449 1.396428 7 C 3.783431 4.285890 3.785342 2.503730 1.496868 8 C 4.589333 5.250701 4.864276 3.648180 2.613002 9 C 6.061159 6.624223 6.066385 4.760568 3.946253 10 C 6.918571 7.531034 6.958973 5.600157 4.752279 11 C 8.274553 8.827764 8.167046 6.789879 6.061164 12 C 8.827754 9.289648 8.564256 7.221320 6.624211 13 C 8.167018 8.564240 7.849422 6.585235 6.066349 14 C 6.789855 7.221311 6.585245 5.352660 4.760538 15 O 4.270467 5.129402 4.938304 3.798155 2.524490 16 H 1.086341 2.152728 3.402881 3.881926 3.398390 17 H 2.157287 1.085041 2.156577 3.404212 3.874085 18 H 3.403872 2.155628 1.086286 2.156808 3.403305 19 H 3.880784 3.411960 2.165626 1.085301 2.150959 20 H 2.173864 3.417519 3.883597 3.398846 2.138033 21 H 4.557900 4.853990 4.117721 2.754808 2.202170 22 H 4.305481 5.042093 4.840047 3.823765 2.782615 23 H 6.659134 7.347875 6.860993 5.528030 4.580407 24 H 9.026203 9.605944 8.949408 7.562520 6.819214 25 H 9.907890 10.345257 9.581140 8.237029 7.688329 26 H 8.847696 9.168648 8.424809 7.229191 6.823766 27 H 6.433105 6.789583 6.188435 5.089370 4.607550 6 7 8 9 10 6 C 0.000000 7 C 2.503138 0.000000 8 C 3.270053 1.462579 0.000000 9 C 4.752263 2.613000 1.496869 0.000000 10 C 5.549494 3.270070 2.503140 1.396424 0.000000 11 C 6.918568 4.589340 3.783433 2.411726 1.397074 12 C 7.531017 5.250691 4.285893 2.789054 2.424941 13 C 6.958935 4.864241 3.785334 2.416477 2.801375 14 C 5.600122 3.648150 2.503729 1.399714 2.429452 15 O 2.875206 1.447245 1.447244 2.524497 2.875221 16 H 2.156543 4.657506 5.324706 6.819202 7.653580 17 H 3.407659 5.370909 6.312933 7.688342 8.614146 18 H 3.887650 4.658673 5.738466 6.823816 7.715758 19 H 3.405871 2.694476 3.790537 4.607602 5.381020 20 H 1.082607 2.681200 3.110146 4.580368 5.275770 21 H 3.382616 1.096790 2.172489 2.782611 3.113680 22 H 3.113651 2.172488 1.096789 2.202173 3.382608 23 H 5.275788 3.110189 2.681204 2.138030 1.082607 24 H 7.653586 5.324719 4.657510 3.398389 2.156546 25 H 8.614128 6.312922 5.370910 3.874085 3.407664 26 H 7.715710 5.738421 4.658666 3.403301 3.887643 27 H 5.380967 3.790488 2.694470 2.150963 3.405872 11 12 13 14 15 11 C 0.000000 12 C 1.397782 0.000000 13 C 2.420703 1.398904 0.000000 14 C 2.795616 2.421773 1.396231 0.000000 15 O 4.270485 5.129420 4.938308 3.798163 0.000000 16 H 9.026196 9.605932 8.949380 7.562496 4.897395 17 H 9.907902 10.345260 9.581127 8.237023 6.186131 18 H 8.847733 9.168675 8.424825 7.229218 5.906500 19 H 6.433143 6.789606 6.188442 5.089390 4.124931 20 H 6.659116 7.347845 6.860939 5.527976 2.466456 21 H 4.305490 5.042072 4.839994 3.823719 2.117407 22 H 4.557898 4.853998 4.117728 2.754824 2.117398 23 H 2.173864 3.417520 3.883590 3.398849 2.466472 24 H 1.086342 2.152728 3.402879 3.881931 4.897416 25 H 2.157294 1.085039 2.156573 3.404211 6.186150 26 H 3.403867 2.155625 1.086286 2.156802 5.906504 27 H 3.880787 3.411966 2.165627 1.085300 4.124931 16 17 18 19 20 16 H 0.000000 17 H 2.479176 0.000000 18 H 4.297469 2.480612 0.000000 19 H 4.967115 4.309906 2.500982 0.000000 20 H 2.514020 4.318227 4.969853 4.281268 0.000000 21 H 5.490239 5.919335 4.832795 2.567052 3.647970 22 H 4.933874 6.043391 5.742364 4.143966 2.900437 23 H 7.347598 8.428059 7.668728 5.404987 4.928765 24 H 9.758203 10.690472 9.629509 7.190797 7.347594 25 H 10.690458 11.397035 10.143855 7.746700 8.428029 26 H 9.629477 10.143832 8.925213 6.793084 7.668669 27 H 7.190763 7.746680 6.793097 4.892892 5.404918 21 22 23 24 25 21 H 0.000000 22 H 3.089940 0.000000 23 H 2.900511 3.647956 0.000000 24 H 4.933892 5.490239 2.514021 0.000000 25 H 6.043372 5.919339 4.318233 2.479187 0.000000 26 H 5.742293 4.832810 4.969846 4.297466 2.480600 27 H 4.143896 2.567076 4.281268 4.967120 4.309905 26 27 26 H 0.000000 27 H 2.500982 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -4.066958 0.603118 -0.759515 2 6 0 -4.642429 -0.514964 -0.149172 3 6 0 -3.866122 -1.335881 0.675675 4 6 0 -2.521218 -1.033683 0.897899 5 6 0 -1.953106 0.086604 0.280329 6 6 0 -2.719935 0.907950 -0.548752 7 6 0 -0.512247 0.412460 0.521904 8 6 0 0.512254 0.412493 -0.521903 9 6 0 1.953115 0.086633 -0.280339 10 6 0 2.719953 0.907960 0.548745 11 6 0 4.066970 0.603106 0.759513 12 6 0 4.642427 -0.514984 0.149169 13 6 0 3.866101 -1.335883 -0.675679 14 6 0 2.521206 -1.033671 -0.897908 15 8 0 -0.000007 1.661369 0.000028 16 1 0 -4.674580 1.238361 -1.397794 17 1 0 -5.689947 -0.745939 -0.312483 18 1 0 -4.313506 -2.207978 1.143980 19 1 0 -1.904893 -1.659779 1.535098 20 1 0 -2.245918 1.762663 -1.014381 21 1 0 -0.149641 0.213410 1.537701 22 1 0 0.149649 0.213495 -1.537710 23 1 0 2.245950 1.762681 1.014374 24 1 0 4.674597 1.238326 1.397811 25 1 0 5.689941 -0.745980 0.312465 26 1 0 4.313469 -2.207996 -1.143973 27 1 0 1.904866 -1.659760 -1.535101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9713854 0.2599779 0.2473809 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.8490476450 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 860.8285911954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.73D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000002 -0.003344 0.000000 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13674675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2123 436. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2129 1381. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -615.948344184 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350495 0.000453444 0.000333360 2 6 0.001706906 0.000674967 0.001177108 3 6 0.000357537 -0.000003160 -0.000243241 4 6 -0.003816749 0.000710199 -0.000202826 5 6 0.005086304 0.003774463 0.006673810 6 6 -0.001076605 -0.001876939 -0.006156662 7 6 0.003419301 -0.016609189 0.005328514 8 6 -0.006796997 0.016412783 0.000630328 9 6 -0.008229773 -0.003956416 -0.001133082 10 6 0.005778265 0.002150653 -0.002136933 11 6 0.000424212 -0.000507513 0.001306542 12 6 -0.001871569 -0.000684982 -0.000893873 13 6 0.000028335 0.000027672 -0.000433139 14 6 0.002153853 -0.000810465 0.003136755 15 8 0.003778448 0.000219646 -0.006664771 16 1 0.000098859 0.000329665 0.000396424 17 1 -0.000435890 -0.000067384 -0.000336897 18 1 0.000460085 -0.000061977 0.000390123 19 1 0.000613464 -0.001366712 -0.000800037 20 1 -0.001748440 -0.000178537 0.001295230 21 1 -0.002031731 0.001188546 -0.003151423 22 1 0.003780358 -0.001086216 0.000065810 23 1 -0.000216017 0.000063700 0.002171346 24 1 -0.000382414 -0.000345319 0.000101716 25 1 0.000512070 0.000070915 0.000205052 26 1 -0.000573061 0.000056013 -0.000191098 27 1 0.000331742 0.001422145 -0.000868135 ------------------------------------------------------------------- Cartesian Forces: Max 0.016609189 RMS 0.003579346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011755143 RMS 0.001736693 Search for a local minimum. Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.36D-03 DEPred=-2.00D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 2.4000D+00 1.8521D+00 Trust test= 1.18D+00 RLast= 6.17D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00684 0.01477 0.01499 0.02001 Eigenvalues --- 0.02036 0.02071 0.02079 0.02081 0.02090 Eigenvalues --- 0.02119 0.02122 0.02155 0.02155 0.02162 Eigenvalues --- 0.02162 0.02177 0.02179 0.02197 0.02198 Eigenvalues --- 0.02389 0.02632 0.03649 0.14165 0.14879 Eigenvalues --- 0.15596 0.15909 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16037 Eigenvalues --- 0.16089 0.17240 0.21418 0.22000 0.22000 Eigenvalues --- 0.22017 0.22138 0.22782 0.23490 0.24999 Eigenvalues --- 0.25742 0.31622 0.31734 0.32566 0.33436 Eigenvalues --- 0.34956 0.35055 0.35067 0.35086 0.35179 Eigenvalues --- 0.35180 0.35183 0.35191 0.35194 0.35195 Eigenvalues --- 0.35233 0.36114 0.39789 0.41598 0.41708 Eigenvalues --- 0.41830 0.42544 0.45089 0.45141 0.46064 Eigenvalues --- 0.46139 0.46146 0.46518 0.46853 0.47593 RFO step: Lambda=-1.61850641D-03 EMin= 2.29544548D-03 Quartic linear search produced a step of 0.39609. Iteration 1 RMS(Cart)= 0.06246769 RMS(Int)= 0.00101061 Iteration 2 RMS(Cart)= 0.00212342 RMS(Int)= 0.00011612 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00011612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64142 -0.00088 0.00007 0.00015 0.00018 2.64160 R2 2.64009 -0.00105 -0.00168 -0.00154 -0.00321 2.63687 R3 2.05289 0.00001 -0.00020 -0.00021 -0.00041 2.05248 R4 2.64354 -0.00079 -0.00144 -0.00169 -0.00318 2.64036 R5 2.05043 0.00053 0.00060 0.00082 0.00141 2.05184 R6 2.63850 -0.00112 0.00023 -0.00083 -0.00061 2.63789 R7 2.05278 -0.00013 -0.00013 -0.00033 -0.00046 2.05232 R8 2.64507 0.00060 0.00052 0.00056 0.00112 2.64619 R9 2.05092 0.00092 0.00063 0.00140 0.00203 2.05295 R10 2.63887 0.00297 0.00336 0.00345 0.00686 2.64572 R11 2.82867 -0.00245 -0.00171 -0.00648 -0.00819 2.82048 R12 2.04583 0.00138 0.00305 0.00115 0.00420 2.05002 R13 2.76387 0.01176 0.01144 0.02138 0.03288 2.79675 R14 2.73490 -0.00321 -0.00214 -0.00596 -0.00812 2.72677 R15 2.07263 -0.00295 -0.00296 -0.00416 -0.00712 2.06551 R16 2.82867 -0.00245 -0.00171 -0.00648 -0.00819 2.82048 R17 2.73489 -0.00321 -0.00214 -0.00596 -0.00812 2.72677 R18 2.07263 -0.00295 -0.00296 -0.00416 -0.00712 2.06551 R19 2.63886 0.00298 0.00336 0.00346 0.00686 2.64572 R20 2.64508 0.00059 0.00052 0.00056 0.00112 2.64620 R21 2.64009 -0.00105 -0.00168 -0.00154 -0.00321 2.63687 R22 2.04583 0.00138 0.00305 0.00115 0.00420 2.05002 R23 2.64143 -0.00088 0.00007 0.00015 0.00018 2.64160 R24 2.05289 0.00001 -0.00020 -0.00022 -0.00041 2.05248 R25 2.64355 -0.00079 -0.00144 -0.00169 -0.00318 2.64036 R26 2.05043 0.00053 0.00060 0.00082 0.00142 2.05184 R27 2.63849 -0.00112 0.00023 -0.00083 -0.00060 2.63789 R28 2.05278 -0.00012 -0.00013 -0.00033 -0.00046 2.05232 R29 2.05092 0.00092 0.00063 0.00140 0.00203 2.05295 A1 2.10089 -0.00072 -0.00159 -0.00078 -0.00237 2.09851 A2 2.08750 0.00090 0.00264 0.00243 0.00507 2.09257 A3 2.09479 -0.00018 -0.00105 -0.00165 -0.00269 2.09209 A4 2.09255 0.00020 -0.00004 -0.00119 -0.00129 2.09125 A5 2.09673 -0.00023 -0.00029 0.00044 0.00017 2.09690 A6 2.09391 0.00003 0.00033 0.00075 0.00110 2.09500 A7 2.09598 0.00026 -0.00055 0.00026 -0.00032 2.09566 A8 2.09067 0.00043 0.00157 0.00195 0.00353 2.09419 A9 2.09654 -0.00069 -0.00101 -0.00221 -0.00322 2.09332 A10 2.08744 0.00181 0.00470 0.00491 0.00967 2.09711 A11 2.11249 -0.00222 -0.00509 -0.00682 -0.01195 2.10054 A12 2.08320 0.00042 0.00038 0.00198 0.00232 2.08552 A13 2.10579 -0.00381 -0.00811 -0.00839 -0.01654 2.08924 A14 2.08716 -0.00028 0.00461 -0.00105 0.00331 2.09047 A15 2.09020 0.00410 0.00365 0.00963 0.01304 2.10324 A16 2.08368 0.00226 0.00564 0.00521 0.01087 2.09455 A17 2.12885 -0.00250 -0.00961 -0.00549 -0.01521 2.11364 A18 2.07063 0.00024 0.00408 0.00034 0.00430 2.07493 A19 2.16409 -0.00262 -0.00918 -0.01454 -0.02378 2.14031 A20 2.06050 0.00052 -0.00442 0.00405 -0.00077 2.05973 A21 2.01329 0.00000 0.00230 0.00298 0.00502 2.01832 A22 2.01462 0.00255 0.00338 0.00474 0.00794 2.02256 A23 1.95365 0.00201 0.01158 0.00947 0.02095 1.97459 A24 2.16408 -0.00262 -0.00918 -0.01454 -0.02377 2.14031 A25 2.01462 0.00255 0.00338 0.00474 0.00795 2.02256 A26 2.06050 0.00052 -0.00442 0.00404 -0.00077 2.05973 A27 2.01330 0.00000 0.00230 0.00298 0.00502 2.01832 A28 1.95364 0.00201 0.01159 0.00947 0.02095 1.97459 A29 2.09021 0.00409 0.00365 0.00963 0.01303 2.10324 A30 2.08715 -0.00028 0.00461 -0.00105 0.00332 2.09047 A31 2.10579 -0.00381 -0.00811 -0.00839 -0.01654 2.08925 A32 2.08369 0.00226 0.00564 0.00521 0.01087 2.09455 A33 2.07063 0.00024 0.00407 0.00034 0.00430 2.07493 A34 2.12885 -0.00250 -0.00961 -0.00549 -0.01521 2.11364 A35 2.10089 -0.00072 -0.00159 -0.00078 -0.00237 2.09851 A36 2.09479 -0.00018 -0.00105 -0.00165 -0.00269 2.09209 A37 2.08750 0.00090 0.00264 0.00243 0.00507 2.09257 A38 2.09254 0.00020 -0.00004 -0.00119 -0.00129 2.09125 A39 2.09674 -0.00023 -0.00029 0.00043 0.00017 2.09691 A40 2.09390 0.00003 0.00033 0.00075 0.00110 2.09500 A41 2.09599 0.00026 -0.00056 0.00025 -0.00032 2.09567 A42 2.09066 0.00043 0.00157 0.00195 0.00353 2.09419 A43 2.09653 -0.00068 -0.00101 -0.00221 -0.00321 2.09332 A44 2.08743 0.00181 0.00470 0.00491 0.00968 2.09711 A45 2.08320 0.00042 0.00038 0.00198 0.00232 2.08552 A46 2.11250 -0.00223 -0.00509 -0.00682 -0.01196 2.10055 D1 -0.00209 0.00008 0.00183 0.00380 0.00566 0.00357 D2 3.13747 -0.00002 -0.00014 0.00066 0.00053 3.13800 D3 -3.13977 0.00015 0.00256 0.00330 0.00587 -3.13391 D4 -0.00022 0.00004 0.00059 0.00016 0.00074 0.00052 D5 -0.00242 0.00005 0.00163 -0.00083 0.00089 -0.00154 D6 3.13311 0.00036 0.00944 0.00960 0.01889 -3.13118 D7 3.13525 -0.00001 0.00091 -0.00031 0.00070 3.13595 D8 -0.01240 0.00029 0.00872 0.01011 0.01870 0.00630 D9 0.00880 -0.00016 -0.00357 -0.00469 -0.00826 0.00054 D10 -3.13470 -0.00022 -0.00269 -0.00756 -0.01029 3.13820 D11 -3.13076 -0.00006 -0.00161 -0.00155 -0.00313 -3.13389 D12 0.00893 -0.00012 -0.00072 -0.00442 -0.00517 0.00376 D13 -0.01092 0.00010 0.00174 0.00255 0.00422 -0.00670 D14 3.14135 -0.00013 0.00206 -0.00422 -0.00223 3.13912 D15 3.13258 0.00016 0.00085 0.00543 0.00625 3.13883 D16 0.00166 -0.00007 0.00117 -0.00134 -0.00020 0.00146 D17 0.00641 0.00002 0.00181 0.00042 0.00230 0.00871 D18 3.13858 0.00046 0.01067 0.02420 0.03458 -3.11003 D19 3.13751 0.00023 0.00147 0.00702 0.00861 -3.13707 D20 -0.01351 0.00067 0.01032 0.03079 0.04089 0.02738 D21 0.00025 -0.00010 -0.00348 -0.00128 -0.00485 -0.00459 D22 -3.13548 -0.00039 -0.01083 -0.01134 -0.02239 3.12532 D23 -3.13190 -0.00051 -0.01237 -0.02504 -0.03732 3.11397 D24 0.01555 -0.00080 -0.01971 -0.03510 -0.05486 -0.03930 D25 2.03558 0.00196 -0.07114 0.09895 0.02765 2.06322 D26 -3.01438 -0.00260 -0.08026 0.08906 0.00858 -3.00580 D27 -0.63835 0.00142 -0.06358 0.11372 0.04997 -0.58838 D28 -1.11536 0.00235 -0.06258 0.12241 0.06003 -1.05533 D29 0.11787 -0.00221 -0.07171 0.11252 0.04097 0.15884 D30 2.49390 0.00181 -0.05502 0.13718 0.08235 2.57625 D31 -2.61024 0.00011 -0.00700 0.01639 0.00953 -2.60070 D32 0.06337 0.00005 -0.01481 0.00118 -0.01356 0.04981 D33 0.06338 0.00005 -0.01481 0.00118 -0.01357 0.04981 D34 2.73699 -0.00002 -0.02262 -0.01402 -0.03666 2.70032 D35 -1.11540 0.00235 -0.06257 0.12240 0.06003 -1.05537 D36 2.03551 0.00196 -0.07112 0.09896 0.02767 2.06317 D37 0.11783 -0.00221 -0.07170 0.11251 0.04096 0.15880 D38 -3.01445 -0.00260 -0.08025 0.08906 0.00860 -3.00585 D39 2.49386 0.00181 -0.05501 0.13717 0.08235 2.57621 D40 -0.63842 0.00142 -0.06356 0.11372 0.04999 -0.58843 D41 -3.13192 -0.00051 -0.01237 -0.02503 -0.03730 3.11397 D42 0.01553 -0.00080 -0.01970 -0.03508 -0.05483 -0.03931 D43 0.00026 -0.00010 -0.00349 -0.00129 -0.00485 -0.00459 D44 -3.13548 -0.00039 -0.01082 -0.01134 -0.02239 3.12532 D45 3.13859 0.00046 0.01066 0.02419 0.03457 -3.11002 D46 -0.01350 0.00067 0.01032 0.03079 0.04088 0.02738 D47 0.00640 0.00003 0.00181 0.00043 0.00231 0.00871 D48 3.13749 0.00023 0.00147 0.00703 0.00862 -3.13707 D49 -0.00242 0.00005 0.00163 -0.00083 0.00089 -0.00154 D50 3.13527 -0.00002 0.00090 -0.00032 0.00068 3.13595 D51 3.13311 0.00036 0.00944 0.00959 0.01889 -3.13118 D52 -0.01238 0.00029 0.00871 0.01010 0.01869 0.00631 D53 -0.00209 0.00008 0.00183 0.00380 0.00566 0.00357 D54 3.13745 -0.00002 -0.00013 0.00067 0.00054 3.13800 D55 -3.13980 0.00015 0.00257 0.00331 0.00588 -3.13391 D56 -0.00025 0.00004 0.00061 0.00017 0.00076 0.00051 D57 0.00880 -0.00016 -0.00357 -0.00469 -0.00826 0.00054 D58 -3.13468 -0.00022 -0.00269 -0.00757 -0.01030 3.13821 D59 -3.13075 -0.00006 -0.00161 -0.00155 -0.00314 -3.13389 D60 0.00896 -0.00012 -0.00073 -0.00443 -0.00519 0.00377 D61 -0.01091 0.00010 0.00174 0.00255 0.00421 -0.00669 D62 3.14136 -0.00013 0.00206 -0.00422 -0.00224 3.13912 D63 3.13257 0.00016 0.00085 0.00543 0.00625 3.13883 D64 0.00166 -0.00007 0.00117 -0.00134 -0.00020 0.00146 Item Value Threshold Converged? Maximum Force 0.011755 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.195205 0.001800 NO RMS Displacement 0.063402 0.001200 NO Predicted change in Energy=-1.166232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499231 -5.822449 -0.059501 2 6 0 2.944791 -6.632122 -1.108293 3 6 0 4.304566 -6.931152 -1.225833 4 6 0 5.215259 -6.423088 -0.297890 5 6 0 4.771018 -5.605879 0.748854 6 6 0 3.407862 -5.309121 0.866755 7 6 0 5.756991 -5.034271 1.712586 8 6 0 5.960675 -3.577524 1.876102 9 6 0 7.277631 -2.986634 2.255754 10 6 0 7.885976 -3.327327 3.469837 11 6 0 9.132686 -2.794308 3.799493 12 6 0 9.779645 -1.921031 2.920352 13 6 0 9.172663 -1.578185 1.709462 14 6 0 7.923300 -2.105974 1.379165 15 8 0 5.248358 -4.341462 2.871639 16 1 0 1.441581 -5.595085 0.037177 17 1 0 2.236029 -7.033495 -1.826272 18 1 0 4.653318 -7.562515 -2.037770 19 1 0 6.273217 -6.654581 -0.383625 20 1 0 3.076366 -4.687255 1.691523 21 1 0 6.621788 -5.664857 1.934360 22 1 0 5.307995 -2.934580 1.280009 23 1 0 7.367074 -3.998703 4.145739 24 1 0 9.600154 -3.056029 4.744290 25 1 0 10.748207 -1.504522 3.179863 26 1 0 9.671428 -0.897486 1.025816 27 1 0 7.446179 -1.840676 0.439916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397876 0.000000 3 C 2.418426 1.397220 0.000000 4 C 2.791846 2.419809 1.395912 0.000000 5 C 2.421023 2.799513 2.423493 1.400304 0.000000 6 C 1.395373 2.421896 2.795351 2.421570 1.400057 7 C 3.791374 4.291732 3.787084 2.502858 1.492535 8 C 4.557175 5.228073 4.859169 3.657747 2.607719 9 C 6.019581 6.586342 6.043161 4.752230 3.926106 10 C 6.906438 7.503083 6.918336 5.559876 4.722130 11 C 8.250103 8.780959 8.104205 6.730737 6.019592 12 C 8.780946 9.227112 8.501098 7.173508 6.586339 13 C 8.104178 8.501083 7.808238 6.569900 6.043142 14 C 6.730710 7.173494 6.569900 5.365022 4.752211 15 O 4.282827 5.137451 4.938271 3.792120 2.516510 16 H 1.086124 2.155733 3.402492 3.877951 3.404666 17 H 2.158098 1.085789 2.156351 3.403581 3.885297 18 H 3.403156 2.156067 1.086043 2.154357 3.406986 19 H 3.878204 3.406475 2.159026 1.086377 2.153807 20 H 2.165141 3.411567 3.880015 3.397902 2.145772 21 H 4.582117 4.869666 4.118233 2.745210 2.198693 22 H 4.245377 4.996053 4.822728 3.829889 2.776025 23 H 6.686254 7.355022 6.843391 5.500344 4.567423 24 H 9.008474 9.556937 8.871426 7.482511 6.766521 25 H 9.858173 10.274915 9.506786 8.179277 7.645765 26 H 8.767757 9.093301 8.383213 7.220935 6.801448 27 H 6.369947 6.754066 6.209461 5.149743 4.629113 6 7 8 9 10 6 C 0.000000 7 C 2.511848 0.000000 8 C 3.245622 1.479978 0.000000 9 C 4.722116 2.607718 1.492535 0.000000 10 C 5.545904 3.245638 2.511847 1.400055 0.000000 11 C 6.906435 4.557185 3.791374 2.421023 1.395374 12 C 7.503068 5.228069 4.291732 2.799513 2.421897 13 C 6.918306 4.859151 3.787082 2.423491 2.795349 14 C 5.559846 3.657729 2.502859 1.400306 2.421571 15 O 2.888486 1.442947 1.442945 2.516510 2.888484 16 H 2.153192 4.663075 5.279622 6.766504 7.645659 17 H 3.405738 5.377508 6.286836 7.645769 8.585241 18 H 3.881393 4.655672 5.736526 6.801474 7.662938 19 H 3.403523 2.699258 3.830447 4.629147 5.340484 20 H 1.084827 2.703075 3.095935 4.567395 5.305107 21 H 3.405238 1.093022 2.190302 2.776023 3.069186 22 H 3.069157 2.190302 1.093021 2.198694 3.405229 23 H 5.305120 3.095965 2.703073 2.145770 1.084826 24 H 7.645664 5.279637 4.663075 3.404665 2.153193 25 H 8.585226 6.286833 5.377508 3.885296 3.405740 26 H 7.662902 5.736502 4.655671 3.406985 3.881391 27 H 5.340440 3.830417 2.699258 2.153809 3.403523 11 12 13 14 15 11 C 0.000000 12 C 1.397876 0.000000 13 C 2.418426 1.397221 0.000000 14 C 2.791847 2.419811 1.395911 0.000000 15 O 4.282827 5.137453 4.938271 3.792123 0.000000 16 H 9.008467 9.556918 8.871395 7.482479 4.908900 17 H 9.858186 10.274915 9.506772 8.179263 6.196091 18 H 8.767792 9.093324 8.383223 7.220946 5.901826 19 H 6.369988 6.754095 6.209476 5.149759 4.122814 20 H 6.686240 7.354996 6.843353 5.500304 2.495956 21 H 4.245395 4.996046 4.822699 3.829859 2.125130 22 H 4.582111 4.869668 4.118240 2.745221 2.125126 23 H 2.165142 3.411567 3.880013 3.397903 2.495951 24 H 1.086124 2.155733 3.402492 3.877953 4.908899 25 H 2.158100 1.085789 2.156350 3.403581 6.196093 26 H 3.403154 2.156066 1.086043 2.154356 5.901828 27 H 3.878205 3.406477 2.159026 1.086377 4.122817 16 17 18 19 20 16 H 0.000000 17 H 2.484474 0.000000 18 H 4.300168 2.483522 0.000000 19 H 4.964303 4.303917 2.486888 0.000000 20 H 2.496705 4.311135 4.966037 4.289110 0.000000 21 H 5.517129 5.937206 4.822219 2.544427 3.685742 22 H 4.855108 5.990582 5.731845 4.187809 2.867295 23 H 7.385133 8.438158 7.635510 5.363334 4.990737 24 H 9.755308 10.640624 9.527641 7.093208 7.385127 25 H 10.640604 11.317602 10.053390 7.697213 8.438133 26 H 9.527602 10.053366 8.887609 6.832166 7.635467 27 H 7.093164 7.697184 6.832162 5.022722 5.363282 21 22 23 24 25 21 H 0.000000 22 H 3.099781 0.000000 23 H 2.867354 3.685726 0.000000 24 H 4.855137 5.517121 2.496707 0.000000 25 H 5.990575 5.937206 4.311138 2.484478 0.000000 26 H 5.731804 4.822231 4.966035 4.300167 2.483518 27 H 4.187760 2.544448 4.289109 4.964305 4.303916 26 27 26 H 0.000000 27 H 2.486889 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -4.046117 0.541705 -0.803089 2 6 0 -4.610595 -0.566729 -0.165283 3 6 0 -3.838348 -1.330491 0.713651 4 6 0 -2.506984 -0.986886 0.954433 5 6 0 -1.938351 0.118901 0.310427 6 6 0 -2.714120 0.884708 -0.568141 7 6 0 -0.502792 0.454707 0.542943 8 6 0 0.502795 0.454723 -0.542935 9 6 0 1.938354 0.118910 -0.310427 10 6 0 2.714134 0.884720 0.568124 11 6 0 4.046131 0.541708 0.803067 12 6 0 4.610594 -0.566740 0.165273 13 6 0 3.838331 -1.330507 -0.713645 14 6 0 2.506970 -0.986894 -0.954422 15 8 0 0.000000 1.693468 0.000020 16 1 0 -4.647358 1.140488 -1.481051 17 1 0 -5.648176 -0.830314 -0.346629 18 1 0 -4.275043 -2.190351 1.213078 19 1 0 -1.903070 -1.576185 1.638705 20 1 0 -2.264580 1.747495 -1.048100 21 1 0 -0.122991 0.239482 1.545003 22 1 0 0.122994 0.239529 -1.545002 23 1 0 2.264605 1.747517 1.048075 24 1 0 4.647381 1.140492 1.481022 25 1 0 5.648174 -0.830334 0.346610 26 1 0 4.275013 -2.190381 -1.213058 27 1 0 1.903043 -1.576198 -1.638679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9223867 0.2618116 0.2503863 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.4902929170 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.4697791536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.66D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000302 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 2140 451. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 2135 1384. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.949816956 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222541 -0.000165383 -0.000244981 2 6 -0.000084534 0.000149078 0.000455877 3 6 0.000437643 0.000084427 0.000294966 4 6 -0.000666443 -0.000045184 0.000159704 5 6 0.000189986 0.002332712 0.002185330 6 6 -0.000043555 -0.000474150 -0.001404926 7 6 0.001229721 -0.005337654 0.002874308 8 6 -0.003247610 0.005220518 0.000685682 9 6 -0.001904990 -0.002432118 0.000839251 10 6 0.001213884 0.000542275 -0.000658361 11 6 0.000320186 0.000170728 0.000073580 12 6 -0.000344179 -0.000173859 0.000298338 13 6 -0.000474241 -0.000086009 -0.000228532 14 6 0.000203574 0.000017096 0.000656745 15 8 0.002283417 0.000132699 -0.004028889 16 1 0.000003319 0.000097494 0.000189152 17 1 -0.000102493 0.000113875 -0.000092575 18 1 0.000269279 0.000000297 0.000144626 19 1 0.000288894 -0.000504482 -0.000354088 20 1 -0.000232250 0.000159345 -0.000004484 21 1 -0.000459479 0.000580321 -0.001294089 22 1 0.001362154 -0.000527714 -0.000298921 23 1 0.000127898 -0.000165469 0.000188836 24 1 -0.000161349 -0.000106429 0.000089218 25 1 0.000135566 -0.000112276 0.000034932 26 1 -0.000262587 0.000000256 -0.000156625 27 1 0.000140731 0.000529608 -0.000404075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005337654 RMS 0.001271916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003244418 RMS 0.000627715 Search for a local minimum. Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.47D-03 DEPred=-1.17D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 3.1149D+00 7.1322D-01 Trust test= 1.26D+00 RLast= 2.38D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00684 0.01492 0.01531 0.02036 Eigenvalues --- 0.02036 0.02070 0.02076 0.02081 0.02118 Eigenvalues --- 0.02119 0.02149 0.02155 0.02157 0.02162 Eigenvalues --- 0.02174 0.02178 0.02179 0.02197 0.02218 Eigenvalues --- 0.02315 0.02630 0.03682 0.13105 0.14314 Eigenvalues --- 0.14951 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16037 0.16127 Eigenvalues --- 0.16133 0.16612 0.21359 0.22000 0.22000 Eigenvalues --- 0.22018 0.22161 0.22947 0.23479 0.24993 Eigenvalues --- 0.25743 0.31080 0.31583 0.31734 0.33183 Eigenvalues --- 0.34956 0.35031 0.35055 0.35136 0.35163 Eigenvalues --- 0.35180 0.35183 0.35184 0.35194 0.35199 Eigenvalues --- 0.35233 0.35295 0.39454 0.41624 0.41679 Eigenvalues --- 0.41733 0.43243 0.45095 0.45381 0.46064 Eigenvalues --- 0.46118 0.46137 0.46489 0.46853 0.47293 RFO step: Lambda=-7.21114466D-04 EMin= 2.25790698D-03 Quartic linear search produced a step of 0.52407. Iteration 1 RMS(Cart)= 0.15680525 RMS(Int)= 0.00664350 Iteration 2 RMS(Cart)= 0.01176802 RMS(Int)= 0.00006889 Iteration 3 RMS(Cart)= 0.00005869 RMS(Int)= 0.00006386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64160 -0.00043 0.00009 0.00006 0.00014 2.64174 R2 2.63687 -0.00017 -0.00168 -0.00045 -0.00213 2.63475 R3 2.05248 0.00003 -0.00022 0.00013 -0.00009 2.05239 R4 2.64036 0.00021 -0.00167 0.00071 -0.00098 2.63938 R5 2.05184 0.00009 0.00074 -0.00038 0.00036 2.05221 R6 2.63789 -0.00063 -0.00032 0.00010 -0.00023 2.63767 R7 2.05232 -0.00002 -0.00024 0.00014 -0.00010 2.05222 R8 2.64619 0.00014 0.00059 -0.00010 0.00051 2.64670 R9 2.05295 0.00042 0.00107 -0.00012 0.00094 2.05390 R10 2.64572 0.00034 0.00359 -0.00018 0.00343 2.64916 R11 2.82048 -0.00142 -0.00429 -0.00276 -0.00706 2.81343 R12 2.05002 0.00016 0.00220 0.00011 0.00231 2.05233 R13 2.79675 0.00324 0.01723 -0.00013 0.01711 2.81386 R14 2.72677 -0.00235 -0.00426 -0.00120 -0.00546 2.72132 R15 2.06551 -0.00096 -0.00373 0.00028 -0.00345 2.06206 R16 2.82048 -0.00142 -0.00429 -0.00276 -0.00706 2.81343 R17 2.72677 -0.00234 -0.00426 -0.00120 -0.00546 2.72131 R18 2.06551 -0.00096 -0.00373 0.00028 -0.00345 2.06206 R19 2.64572 0.00034 0.00360 -0.00018 0.00344 2.64916 R20 2.64620 0.00013 0.00059 -0.00010 0.00051 2.64670 R21 2.63687 -0.00017 -0.00168 -0.00045 -0.00213 2.63475 R22 2.05002 0.00016 0.00220 0.00011 0.00231 2.05233 R23 2.64160 -0.00043 0.00009 0.00006 0.00014 2.64174 R24 2.05248 0.00003 -0.00022 0.00013 -0.00009 2.05239 R25 2.64036 0.00021 -0.00167 0.00071 -0.00098 2.63938 R26 2.05184 0.00009 0.00074 -0.00038 0.00036 2.05221 R27 2.63789 -0.00063 -0.00032 0.00010 -0.00022 2.63767 R28 2.05232 -0.00002 -0.00024 0.00014 -0.00010 2.05222 R29 2.05295 0.00042 0.00107 -0.00012 0.00095 2.05390 A1 2.09851 -0.00018 -0.00124 0.00021 -0.00103 2.09748 A2 2.09257 0.00031 0.00266 -0.00025 0.00240 2.09497 A3 2.09209 -0.00012 -0.00141 0.00003 -0.00138 2.09072 A4 2.09125 -0.00007 -0.00068 0.00012 -0.00059 2.09066 A5 2.09690 -0.00005 0.00009 -0.00043 -0.00033 2.09658 A6 2.09500 0.00012 0.00058 0.00032 0.00091 2.09591 A7 2.09566 0.00018 -0.00017 0.00028 0.00010 2.09577 A8 2.09419 0.00022 0.00185 0.00008 0.00193 2.09612 A9 2.09332 -0.00040 -0.00169 -0.00036 -0.00204 2.09128 A10 2.09711 0.00024 0.00507 -0.00156 0.00354 2.10065 A11 2.10054 -0.00065 -0.00626 0.00096 -0.00533 2.09522 A12 2.08552 0.00040 0.00122 0.00060 0.00180 2.08732 A13 2.08924 -0.00067 -0.00867 0.00202 -0.00668 2.08257 A14 2.09047 -0.00082 0.00174 -0.00129 0.00032 2.09079 A15 2.10324 0.00149 0.00683 -0.00064 0.00606 2.10930 A16 2.09455 0.00050 0.00570 -0.00109 0.00461 2.09916 A17 2.11364 -0.00046 -0.00797 0.00121 -0.00682 2.10682 A18 2.07493 -0.00004 0.00225 -0.00012 0.00208 2.07701 A19 2.14031 -0.00110 -0.01246 0.00359 -0.00890 2.13141 A20 2.05973 -0.00001 -0.00040 -0.00306 -0.00368 2.05605 A21 2.01832 0.00023 0.00263 0.00045 0.00289 2.02121 A22 2.02256 0.00088 0.00416 -0.00515 -0.00109 2.02147 A23 1.97459 0.00071 0.01098 0.00460 0.01549 1.99008 A24 2.14031 -0.00110 -0.01246 0.00359 -0.00890 2.13141 A25 2.02256 0.00088 0.00416 -0.00514 -0.00109 2.02147 A26 2.05973 -0.00002 -0.00041 -0.00306 -0.00368 2.05605 A27 2.01832 0.00023 0.00263 0.00045 0.00289 2.02121 A28 1.97459 0.00071 0.01098 0.00459 0.01549 1.99008 A29 2.10324 0.00149 0.00683 -0.00063 0.00606 2.10930 A30 2.09047 -0.00082 0.00174 -0.00129 0.00032 2.09079 A31 2.08925 -0.00067 -0.00867 0.00202 -0.00668 2.08257 A32 2.09455 0.00050 0.00569 -0.00109 0.00461 2.09916 A33 2.07493 -0.00004 0.00225 -0.00012 0.00208 2.07701 A34 2.11364 -0.00046 -0.00797 0.00121 -0.00682 2.10683 A35 2.09851 -0.00018 -0.00124 0.00022 -0.00103 2.09748 A36 2.09209 -0.00012 -0.00141 0.00003 -0.00138 2.09072 A37 2.09257 0.00031 0.00266 -0.00025 0.00241 2.09497 A38 2.09125 -0.00007 -0.00067 0.00012 -0.00059 2.09066 A39 2.09691 -0.00005 0.00009 -0.00043 -0.00033 2.09658 A40 2.09500 0.00012 0.00058 0.00032 0.00091 2.09591 A41 2.09567 0.00018 -0.00017 0.00028 0.00010 2.09576 A42 2.09419 0.00022 0.00185 0.00008 0.00193 2.09612 A43 2.09332 -0.00040 -0.00168 -0.00036 -0.00204 2.09128 A44 2.09711 0.00025 0.00507 -0.00156 0.00354 2.10065 A45 2.08552 0.00040 0.00122 0.00060 0.00180 2.08732 A46 2.10055 -0.00065 -0.00627 0.00096 -0.00533 2.09522 D1 0.00357 0.00001 0.00297 0.00053 0.00351 0.00709 D2 3.13800 0.00005 0.00028 0.00131 0.00159 3.13959 D3 -3.13391 0.00000 0.00307 0.00122 0.00430 -3.12961 D4 0.00052 0.00004 0.00039 0.00199 0.00237 0.00289 D5 -0.00154 0.00001 0.00046 0.00079 0.00129 -0.00024 D6 -3.13118 -0.00004 0.00990 0.00074 0.01058 -3.12060 D7 3.13595 0.00002 0.00037 0.00011 0.00052 3.13647 D8 0.00630 -0.00003 0.00980 0.00006 0.00981 0.01611 D9 0.00054 -0.00003 -0.00433 0.00022 -0.00411 -0.00357 D10 3.13820 -0.00004 -0.00539 -0.00035 -0.00577 3.13243 D11 -3.13389 -0.00007 -0.00164 -0.00055 -0.00218 -3.13608 D12 0.00376 -0.00008 -0.00271 -0.00112 -0.00384 -0.00007 D13 -0.00670 0.00003 0.00221 -0.00229 -0.00012 -0.00682 D14 3.13912 -0.00009 -0.00117 -0.00171 -0.00291 3.13621 D15 3.13883 0.00004 0.00327 -0.00172 0.00152 3.14035 D16 0.00146 -0.00008 -0.00011 -0.00115 -0.00127 0.00019 D17 0.00871 -0.00002 0.00121 0.00361 0.00485 0.01356 D18 -3.11003 -0.00007 0.01812 -0.00127 0.01669 -3.09333 D19 -3.13707 0.00009 0.00451 0.00304 0.00762 -3.12945 D20 0.02738 0.00004 0.02143 -0.00185 0.01946 0.04684 D21 -0.00459 0.00000 -0.00254 -0.00286 -0.00544 -0.01003 D22 3.12532 0.00005 -0.01173 -0.00281 -0.01463 3.11069 D23 3.11397 0.00002 -0.01956 0.00205 -0.01748 3.09649 D24 -0.03930 0.00007 -0.02875 0.00211 -0.02667 -0.06598 D25 2.06322 0.00119 0.01449 0.12666 0.14107 2.20429 D26 -3.00580 -0.00066 0.00450 0.12607 0.13043 -2.87537 D27 -0.58838 0.00087 0.02619 0.13062 0.15674 -0.43164 D28 -1.05533 0.00117 0.03146 0.12170 0.15326 -0.90206 D29 0.15884 -0.00069 0.02147 0.12111 0.14263 0.30146 D30 2.57625 0.00085 0.04316 0.12566 0.16894 2.74519 D31 -2.60070 -0.00027 0.00500 -0.01117 -0.00612 -2.60682 D32 0.04981 -0.00012 -0.00711 -0.01370 -0.02077 0.02904 D33 0.04981 -0.00012 -0.00711 -0.01369 -0.02077 0.02904 D34 2.70032 0.00003 -0.01921 -0.01622 -0.03542 2.66490 D35 -1.05537 0.00117 0.03146 0.12170 0.15327 -0.90210 D36 2.06317 0.00119 0.01450 0.12666 0.14108 2.20426 D37 0.15880 -0.00069 0.02147 0.12111 0.14263 0.30143 D38 -3.00585 -0.00066 0.00451 0.12607 0.13045 -2.87540 D39 2.57621 0.00085 0.04316 0.12567 0.16894 2.74515 D40 -0.58843 0.00087 0.02620 0.13063 0.15676 -0.43168 D41 3.11397 0.00002 -0.01955 0.00205 -0.01748 3.09649 D42 -0.03931 0.00007 -0.02874 0.00210 -0.02667 -0.06597 D43 -0.00459 0.00000 -0.00254 -0.00286 -0.00544 -0.01003 D44 3.12532 0.00005 -0.01173 -0.00280 -0.01463 3.11069 D45 -3.11002 -0.00008 0.01812 -0.00127 0.01669 -3.09334 D46 0.02738 0.00004 0.02142 -0.00184 0.01945 0.04684 D47 0.00871 -0.00002 0.00121 0.00361 0.00486 0.01356 D48 -3.13707 0.00009 0.00452 0.00304 0.00762 -3.12945 D49 -0.00154 0.00001 0.00046 0.00079 0.00129 -0.00024 D50 3.13595 0.00002 0.00036 0.00011 0.00052 3.13647 D51 -3.13118 -0.00004 0.00990 0.00075 0.01058 -3.12061 D52 0.00631 -0.00003 0.00979 0.00006 0.00980 0.01611 D53 0.00357 0.00001 0.00297 0.00053 0.00351 0.00709 D54 3.13800 0.00005 0.00029 0.00131 0.00159 3.13959 D55 -3.13391 0.00000 0.00308 0.00122 0.00430 -3.12961 D56 0.00051 0.00004 0.00040 0.00199 0.00238 0.00289 D57 0.00054 -0.00003 -0.00433 0.00022 -0.00411 -0.00357 D58 3.13821 -0.00004 -0.00540 -0.00034 -0.00577 3.13243 D59 -3.13389 -0.00007 -0.00165 -0.00055 -0.00219 -3.13608 D60 0.00377 -0.00008 -0.00272 -0.00111 -0.00385 -0.00007 D61 -0.00669 0.00003 0.00221 -0.00228 -0.00012 -0.00682 D62 3.13912 -0.00009 -0.00117 -0.00171 -0.00292 3.13620 D63 3.13883 0.00004 0.00328 -0.00172 0.00153 3.14035 D64 0.00146 -0.00008 -0.00011 -0.00115 -0.00127 0.00019 Item Value Threshold Converged? Maximum Force 0.003244 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.471979 0.001800 NO RMS Displacement 0.160023 0.001200 NO Predicted change in Energy=-6.280810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542830 -5.703088 -0.169643 2 6 0 2.970872 -6.639032 -1.115713 3 6 0 4.299343 -7.070234 -1.113301 4 6 0 5.197207 -6.564691 -0.171758 5 6 0 4.776444 -5.617544 0.770301 6 6 0 3.439964 -5.194381 0.768598 7 6 0 5.758700 -5.040878 1.729028 8 6 0 5.945518 -3.571700 1.883390 9 6 0 7.256130 -2.975908 2.262672 10 6 0 7.956852 -3.436076 3.386274 11 6 0 9.208052 -2.906745 3.699704 12 6 0 9.772397 -1.913025 2.894538 13 6 0 9.074959 -1.445093 1.778564 14 6 0 7.820464 -1.971408 1.466359 15 8 0 5.244634 -4.341675 2.878210 16 1 0 1.508052 -5.373363 -0.160799 17 1 0 2.270936 -7.036103 -1.844944 18 1 0 4.635245 -7.803508 -1.840523 19 1 0 6.229640 -6.904341 -0.167159 20 1 0 3.112329 -4.481616 1.519679 21 1 0 6.635195 -5.656084 1.938747 22 1 0 5.297594 -2.943177 1.270318 23 1 0 7.501698 -4.194418 4.016553 24 1 0 9.741937 -3.265625 4.574766 25 1 0 10.746187 -1.500003 3.140505 26 1 0 9.504832 -0.667236 1.154449 27 1 0 7.275979 -1.603357 0.600695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397948 0.000000 3 C 2.417626 1.396701 0.000000 4 C 2.790714 2.419327 1.395793 0.000000 5 C 2.424840 2.803672 2.426086 1.400573 0.000000 6 C 1.394248 2.420266 2.792652 2.418662 1.401874 7 C 3.792795 4.291693 3.785082 2.500054 1.488801 8 C 4.509550 5.220312 4.891809 3.706966 2.605989 9 C 5.963964 6.572320 6.074808 4.800519 3.918450 10 C 6.862618 7.442231 6.843293 5.483016 4.660162 11 C 8.198571 8.718980 8.037107 6.667508 5.963973 12 C 8.718969 9.202064 8.521379 7.209198 6.572319 13 C 8.037086 8.521368 7.925378 6.712005 6.074798 14 C 6.667485 7.209185 6.712002 5.537432 4.800507 15 O 4.294485 5.138021 4.926538 3.774435 2.508052 16 H 1.086077 2.157226 3.402637 3.876758 3.407192 17 H 2.158121 1.085981 2.156594 3.403651 3.889652 18 H 3.403205 2.156731 1.085989 2.152962 3.408046 19 H 3.877575 3.404366 2.156097 1.086877 2.155564 20 H 2.161049 3.408774 3.878470 3.398070 2.149693 21 H 4.603799 4.870644 4.095244 2.710647 2.195838 22 H 4.156840 4.976557 4.869368 3.899362 2.770172 23 H 6.662634 7.269434 6.696328 5.335806 4.471068 24 H 8.959787 9.466189 8.743626 7.353088 6.682933 25 H 9.793777 10.246001 9.522823 8.210562 7.629537 26 H 8.693819 9.138304 8.557932 7.422562 6.856440 27 H 6.309035 6.843831 6.456384 5.434410 4.731822 6 7 8 9 10 6 C 0.000000 7 C 2.514464 0.000000 8 C 3.186480 1.489030 0.000000 9 C 4.660151 2.605988 1.488801 0.000000 10 C 5.508733 3.186491 2.514462 1.401873 0.000000 11 C 6.862616 4.509558 3.792795 2.424839 1.394249 12 C 7.442219 5.220310 4.291693 2.803671 2.420267 13 C 6.843272 4.891799 3.785083 2.426086 2.792652 14 C 5.482993 3.706954 2.500055 1.400574 2.418662 15 O 2.904205 1.440059 1.440057 2.508052 2.904198 16 H 2.151301 4.663690 5.207283 6.682918 7.610639 17 H 3.404287 5.377611 6.277349 7.629538 8.523818 18 H 3.878628 4.651449 5.787274 6.856455 7.578057 19 H 3.403219 2.699964 3.923261 4.731844 5.257282 20 H 1.086048 2.712910 2.997864 4.471049 5.295917 21 H 3.433936 1.091194 2.196218 2.770169 2.961511 22 H 2.961491 2.196220 1.091194 2.195837 3.433930 23 H 5.295925 2.997884 2.712906 2.149691 1.086048 24 H 7.610643 5.207295 4.663688 3.407192 2.151301 25 H 8.523806 6.277347 5.377611 3.889651 3.404287 26 H 7.578031 5.787261 4.651450 3.408047 3.878629 27 H 5.257249 3.923242 2.699966 2.155564 3.403219 11 12 13 14 15 11 C 0.000000 12 C 1.397947 0.000000 13 C 2.417627 1.396702 0.000000 14 C 2.790714 2.419327 1.395793 0.000000 15 O 4.294480 5.138019 4.926540 3.774439 0.000000 16 H 8.959781 9.466172 8.743599 7.353060 4.925647 17 H 9.793788 10.246001 9.522811 8.210550 6.197662 18 H 8.693846 9.138322 8.557938 7.422566 5.884054 19 H 6.309068 6.843855 6.456398 5.434421 4.100216 20 H 6.662624 7.269415 6.696301 5.335778 2.532176 21 H 4.156853 4.976552 4.869349 3.899340 2.131648 22 H 4.603795 4.870643 4.095249 2.710654 2.131646 23 H 2.161051 3.408775 3.878471 3.398069 2.532162 24 H 1.086076 2.157225 3.402637 3.876757 4.925639 25 H 2.158121 1.085981 2.156595 3.403651 6.197660 26 H 3.403205 2.156732 1.085989 2.152962 5.884058 27 H 3.877575 3.404366 2.156097 1.086877 4.100223 16 17 18 19 20 16 H 0.000000 17 H 2.486572 0.000000 18 H 4.301908 2.485736 0.000000 19 H 4.963600 4.301588 2.480069 0.000000 20 H 2.488558 4.307439 4.964393 4.293326 0.000000 21 H 5.547578 5.938647 4.784780 2.481424 3.737054 22 H 4.723825 5.968044 5.808516 4.315770 2.684093 23 H 7.400268 8.354232 7.453015 5.144440 5.058006 24 H 9.729594 10.547276 9.371586 6.932701 7.400263 25 H 10.547259 11.284192 10.093980 7.781177 8.354213 26 H 9.371552 10.093962 9.143802 7.167637 7.452985 27 H 6.932662 7.781153 7.167629 5.457551 5.144404 21 22 23 24 25 21 H 0.000000 22 H 3.097715 0.000000 23 H 2.684134 3.737042 0.000000 24 H 4.723848 5.547570 2.488560 0.000000 25 H 5.968039 5.938646 4.307441 2.486573 0.000000 26 H 5.808489 4.784787 4.964393 4.301908 2.485736 27 H 4.315738 2.481436 4.293325 4.963600 4.301588 26 27 26 H 0.000000 27 H 2.480071 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.990698 0.419259 -0.937258 2 6 0 -4.597482 -0.587575 -0.180715 3 6 0 -3.875068 -1.227786 0.828752 4 6 0 -2.550237 -0.865955 1.078029 5 6 0 -1.933791 0.133483 0.314666 6 6 0 -2.666071 0.778487 -0.691806 7 6 0 -0.501932 0.466626 0.549876 8 6 0 0.501934 0.466623 -0.549881 9 6 0 1.933791 0.133477 -0.314667 10 6 0 2.666082 0.778518 0.691773 11 6 0 3.990709 0.419291 0.937229 12 6 0 4.597481 -0.587577 0.180722 13 6 0 3.875056 -1.227824 -0.828714 14 6 0 2.550225 -0.865995 -1.077995 15 8 0 0.000001 1.699290 -0.000007 16 1 0 -4.552195 0.927436 -1.715743 17 1 0 -5.629861 -0.865423 -0.371371 18 1 0 -4.344101 -2.004707 1.425219 19 1 0 -1.990126 -1.361000 1.867020 20 1 0 -2.192124 1.572672 -1.261144 21 1 0 -0.117418 0.234726 1.544398 22 1 0 0.117421 0.234718 -1.544403 23 1 0 2.192141 1.572725 1.261084 24 1 0 4.552215 0.927497 1.715689 25 1 0 5.629860 -0.865423 0.371381 26 1 0 4.344080 -2.004773 -1.425153 27 1 0 1.990105 -1.361068 -1.866963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007299 0.2596405 0.2543469 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9764685850 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.9558420669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000007 0.002613 0.000000 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13674675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2119 378. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2129 1385. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -615.950436398 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108237 -0.000289175 -0.000094553 2 6 -0.000398654 -0.000099806 -0.000009800 3 6 0.000099566 0.000007807 0.000259441 4 6 0.000192210 0.000003764 0.000176222 5 6 -0.000801221 0.000914719 -0.000468950 6 6 0.000166376 0.000066314 0.000686889 7 6 0.000457876 0.000189237 0.001146590 8 6 -0.001213003 -0.000232716 0.000185308 9 6 0.000839791 -0.000912354 0.000400755 10 6 -0.000671828 -0.000095798 0.000206180 11 6 0.000016726 0.000296136 -0.000126779 12 6 0.000210712 0.000089160 0.000341413 13 6 -0.000273256 -0.000018055 0.000047612 14 6 -0.000250053 -0.000007144 -0.000074591 15 8 0.000946540 0.000054948 -0.001670155 16 1 0.000002840 0.000021044 0.000037887 17 1 0.000026208 0.000089275 -0.000023044 18 1 0.000090547 0.000019050 0.000039089 19 1 0.000117531 -0.000034370 -0.000118964 20 1 0.000325756 0.000045084 -0.000454354 21 1 -0.000125753 -0.000274127 0.000097886 22 1 -0.000026938 0.000265021 0.000171431 23 1 0.000223316 -0.000012972 -0.000514231 24 1 -0.000033223 -0.000022830 0.000015979 25 1 0.000008744 -0.000087301 -0.000038705 26 1 -0.000079622 -0.000018483 -0.000058530 27 1 0.000040577 0.000043574 -0.000160027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670155 RMS 0.000400303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001115067 RMS 0.000221961 Search for a local minimum. Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 DE= -6.19D-04 DEPred=-6.28D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 3.1149D+00 1.5766D+00 Trust test= 9.86D-01 RLast= 5.26D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00684 0.01491 0.01536 0.02036 Eigenvalues --- 0.02057 0.02068 0.02070 0.02081 0.02116 Eigenvalues --- 0.02118 0.02146 0.02155 0.02155 0.02158 Eigenvalues --- 0.02162 0.02179 0.02180 0.02189 0.02197 Eigenvalues --- 0.02426 0.02629 0.03675 0.11610 0.14339 Eigenvalues --- 0.14811 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16036 0.16098 Eigenvalues --- 0.16270 0.16524 0.21336 0.22000 0.22000 Eigenvalues --- 0.22009 0.22156 0.22863 0.23472 0.24984 Eigenvalues --- 0.25558 0.30636 0.31582 0.31734 0.33078 Eigenvalues --- 0.34956 0.35004 0.35055 0.35129 0.35153 Eigenvalues --- 0.35180 0.35183 0.35183 0.35194 0.35197 Eigenvalues --- 0.35233 0.35253 0.39080 0.41627 0.41674 Eigenvalues --- 0.41716 0.43049 0.45097 0.45259 0.46064 Eigenvalues --- 0.46107 0.46136 0.46487 0.46853 0.47186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.99585249D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09890 -0.09890 Iteration 1 RMS(Cart)= 0.04026674 RMS(Int)= 0.00041848 Iteration 2 RMS(Cart)= 0.00071968 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64174 -0.00005 0.00001 -0.00009 -0.00008 2.64166 R2 2.63475 0.00013 -0.00021 0.00021 0.00000 2.63475 R3 2.05239 0.00000 -0.00001 0.00003 0.00002 2.05241 R4 2.63938 0.00023 -0.00010 0.00037 0.00027 2.63966 R5 2.05221 -0.00003 0.00004 -0.00011 -0.00008 2.05213 R6 2.63767 -0.00014 -0.00002 -0.00009 -0.00011 2.63756 R7 2.05222 -0.00001 -0.00001 0.00001 0.00000 2.05222 R8 2.64670 -0.00011 0.00005 -0.00022 -0.00017 2.64653 R9 2.05390 0.00012 0.00009 0.00020 0.00030 2.05419 R10 2.64916 -0.00052 0.00034 -0.00092 -0.00057 2.64859 R11 2.81343 -0.00027 -0.00070 -0.00025 -0.00095 2.81247 R12 2.05233 -0.00038 0.00023 -0.00091 -0.00068 2.05166 R13 2.81386 -0.00022 0.00169 0.00044 0.00213 2.81599 R14 2.72132 -0.00112 -0.00054 -0.00217 -0.00270 2.71861 R15 2.06206 0.00007 -0.00034 0.00037 0.00003 2.06209 R16 2.81343 -0.00027 -0.00070 -0.00025 -0.00095 2.81247 R17 2.72131 -0.00111 -0.00054 -0.00216 -0.00270 2.71861 R18 2.06206 0.00007 -0.00034 0.00037 0.00003 2.06209 R19 2.64916 -0.00052 0.00034 -0.00092 -0.00057 2.64858 R20 2.64670 -0.00011 0.00005 -0.00022 -0.00017 2.64653 R21 2.63475 0.00013 -0.00021 0.00021 0.00000 2.63475 R22 2.05233 -0.00038 0.00023 -0.00091 -0.00068 2.05166 R23 2.64174 -0.00005 0.00001 -0.00009 -0.00008 2.64166 R24 2.05239 0.00000 -0.00001 0.00003 0.00002 2.05241 R25 2.63938 0.00023 -0.00010 0.00037 0.00027 2.63966 R26 2.05221 -0.00003 0.00004 -0.00011 -0.00008 2.05213 R27 2.63767 -0.00014 -0.00002 -0.00009 -0.00011 2.63756 R28 2.05222 -0.00001 -0.00001 0.00001 0.00000 2.05222 R29 2.05390 0.00012 0.00009 0.00020 0.00030 2.05419 A1 2.09748 0.00006 -0.00010 0.00030 0.00020 2.09768 A2 2.09497 0.00001 0.00024 -0.00010 0.00014 2.09511 A3 2.09072 -0.00007 -0.00014 -0.00020 -0.00033 2.09039 A4 2.09066 -0.00016 -0.00006 -0.00034 -0.00040 2.09026 A5 2.09658 0.00006 -0.00003 0.00009 0.00005 2.09663 A6 2.09591 0.00010 0.00009 0.00027 0.00036 2.09627 A7 2.09577 0.00007 0.00001 0.00030 0.00031 2.09608 A8 2.09612 0.00007 0.00019 0.00020 0.00039 2.09651 A9 2.09128 -0.00014 -0.00020 -0.00050 -0.00070 2.09058 A10 2.10065 -0.00016 0.00035 -0.00072 -0.00037 2.10028 A11 2.09522 -0.00001 -0.00053 0.00011 -0.00042 2.09479 A12 2.08732 0.00017 0.00018 0.00062 0.00079 2.08811 A13 2.08257 0.00030 -0.00066 0.00108 0.00041 2.08298 A14 2.09079 -0.00028 0.00003 -0.00021 -0.00021 2.09058 A15 2.10930 -0.00002 0.00060 -0.00045 0.00011 2.10941 A16 2.09916 -0.00012 0.00046 -0.00060 -0.00014 2.09902 A17 2.10682 0.00019 -0.00067 0.00094 0.00026 2.10708 A18 2.07701 -0.00007 0.00021 -0.00030 -0.00010 2.07691 A19 2.13141 -0.00026 -0.00088 0.00116 0.00027 2.13168 A20 2.05605 -0.00015 -0.00036 -0.00323 -0.00361 2.05244 A21 2.02121 -0.00002 0.00029 -0.00060 -0.00034 2.02087 A22 2.02147 0.00043 -0.00011 0.00399 0.00387 2.02534 A23 1.99008 0.00012 0.00153 -0.00209 -0.00057 1.98952 A24 2.13141 -0.00026 -0.00088 0.00116 0.00027 2.13168 A25 2.02147 0.00043 -0.00011 0.00399 0.00387 2.02534 A26 2.05605 -0.00015 -0.00036 -0.00323 -0.00361 2.05244 A27 2.02121 -0.00002 0.00029 -0.00060 -0.00034 2.02087 A28 1.99008 0.00012 0.00153 -0.00209 -0.00057 1.98952 A29 2.10930 -0.00002 0.00060 -0.00045 0.00011 2.10941 A30 2.09079 -0.00028 0.00003 -0.00021 -0.00021 2.09058 A31 2.08257 0.00030 -0.00066 0.00108 0.00041 2.08298 A32 2.09916 -0.00012 0.00046 -0.00060 -0.00013 2.09902 A33 2.07701 -0.00007 0.00021 -0.00030 -0.00010 2.07691 A34 2.10683 0.00019 -0.00067 0.00094 0.00026 2.10708 A35 2.09748 0.00006 -0.00010 0.00030 0.00020 2.09768 A36 2.09072 -0.00007 -0.00014 -0.00020 -0.00033 2.09038 A37 2.09497 0.00001 0.00024 -0.00010 0.00014 2.09511 A38 2.09066 -0.00016 -0.00006 -0.00034 -0.00040 2.09026 A39 2.09658 0.00006 -0.00003 0.00009 0.00005 2.09663 A40 2.09591 0.00010 0.00009 0.00027 0.00036 2.09627 A41 2.09576 0.00007 0.00001 0.00030 0.00031 2.09608 A42 2.09612 0.00007 0.00019 0.00020 0.00039 2.09651 A43 2.09128 -0.00014 -0.00020 -0.00050 -0.00070 2.09058 A44 2.10065 -0.00016 0.00035 -0.00073 -0.00037 2.10028 A45 2.08732 0.00017 0.00018 0.00062 0.00079 2.08811 A46 2.09522 -0.00001 -0.00053 0.00011 -0.00042 2.09479 D1 0.00709 -0.00004 0.00035 -0.00125 -0.00090 0.00619 D2 3.13959 0.00004 0.00016 0.00124 0.00140 3.14099 D3 -3.12961 -0.00006 0.00042 -0.00170 -0.00127 -3.13089 D4 0.00289 0.00002 0.00023 0.00079 0.00102 0.00391 D5 -0.00024 -0.00002 0.00013 -0.00017 -0.00004 -0.00029 D6 -3.12060 -0.00010 0.00105 -0.00239 -0.00134 -3.12194 D7 3.13647 0.00000 0.00005 0.00028 0.00033 3.13680 D8 0.01611 -0.00007 0.00097 -0.00193 -0.00096 0.01514 D9 -0.00357 0.00003 -0.00041 0.00118 0.00077 -0.00280 D10 3.13243 0.00004 -0.00057 0.00092 0.00035 3.13278 D11 -3.13608 -0.00005 -0.00022 -0.00131 -0.00152 -3.13760 D12 -0.00007 -0.00004 -0.00038 -0.00156 -0.00194 -0.00202 D13 -0.00682 0.00003 -0.00001 0.00031 0.00030 -0.00651 D14 3.13621 -0.00005 -0.00029 -0.00234 -0.00263 3.13357 D15 3.14035 0.00003 0.00015 0.00057 0.00072 3.14107 D16 0.00019 -0.00005 -0.00013 -0.00209 -0.00221 -0.00203 D17 0.01356 -0.00009 0.00048 -0.00171 -0.00123 0.01233 D18 -3.09333 -0.00030 0.00165 -0.01534 -0.01370 -3.10703 D19 -3.12945 -0.00001 0.00075 0.00093 0.00169 -3.12776 D20 0.04684 -0.00022 0.00192 -0.01270 -0.01078 0.03606 D21 -0.01003 0.00008 -0.00054 0.00164 0.00110 -0.00893 D22 3.11069 0.00016 -0.00145 0.00383 0.00238 3.11307 D23 3.09649 0.00029 -0.00173 0.01542 0.01370 3.11019 D24 -0.06598 0.00037 -0.00264 0.01762 0.01498 -0.05100 D25 2.20429 0.00049 0.01395 0.02649 0.04043 2.24473 D26 -2.87537 0.00009 0.01290 0.02464 0.03753 -2.83784 D27 -0.43164 0.00005 0.01550 0.01560 0.03110 -0.40054 D28 -0.90206 0.00026 0.01516 0.01261 0.02777 -0.87429 D29 0.30146 -0.00014 0.01411 0.01076 0.02486 0.32633 D30 2.74519 -0.00017 0.01671 0.00172 0.01844 2.76362 D31 -2.60682 -0.00034 -0.00061 -0.00980 -0.01041 -2.61724 D32 0.02904 -0.00002 -0.00205 -0.00014 -0.00219 0.02685 D33 0.02904 -0.00002 -0.00205 -0.00013 -0.00219 0.02685 D34 2.66490 0.00029 -0.00350 0.00953 0.00604 2.67094 D35 -0.90210 0.00026 0.01516 0.01262 0.02778 -0.87432 D36 2.20426 0.00049 0.01395 0.02650 0.04045 2.24470 D37 0.30143 -0.00014 0.01411 0.01077 0.02488 0.32630 D38 -2.87540 0.00009 0.01290 0.02465 0.03754 -2.83786 D39 2.74515 -0.00017 0.01671 0.00173 0.01845 2.76360 D40 -0.43168 0.00005 0.01550 0.01561 0.03111 -0.40056 D41 3.09649 0.00029 -0.00173 0.01542 0.01370 3.11019 D42 -0.06597 0.00037 -0.00264 0.01761 0.01497 -0.05100 D43 -0.01003 0.00008 -0.00054 0.00164 0.00110 -0.00893 D44 3.11069 0.00016 -0.00145 0.00383 0.00238 3.11307 D45 -3.09334 -0.00030 0.00165 -0.01534 -0.01369 -3.10703 D46 0.04684 -0.00022 0.00192 -0.01270 -0.01078 0.03606 D47 0.01356 -0.00009 0.00048 -0.00171 -0.00123 0.01233 D48 -3.12945 -0.00001 0.00075 0.00093 0.00169 -3.12776 D49 -0.00024 -0.00002 0.00013 -0.00017 -0.00004 -0.00029 D50 3.13647 0.00000 0.00005 0.00028 0.00033 3.13680 D51 -3.12061 -0.00010 0.00105 -0.00238 -0.00134 -3.12195 D52 0.01611 -0.00007 0.00097 -0.00193 -0.00096 0.01514 D53 0.00709 -0.00004 0.00035 -0.00125 -0.00090 0.00619 D54 3.13959 0.00004 0.00016 0.00124 0.00140 3.14099 D55 -3.12961 -0.00006 0.00043 -0.00170 -0.00127 -3.13089 D56 0.00289 0.00002 0.00024 0.00079 0.00102 0.00392 D57 -0.00357 0.00003 -0.00041 0.00118 0.00077 -0.00280 D58 3.13243 0.00004 -0.00057 0.00092 0.00035 3.13278 D59 -3.13608 -0.00005 -0.00022 -0.00131 -0.00152 -3.13760 D60 -0.00007 -0.00004 -0.00038 -0.00156 -0.00194 -0.00202 D61 -0.00682 0.00003 -0.00001 0.00032 0.00030 -0.00651 D62 3.13620 -0.00005 -0.00029 -0.00234 -0.00263 3.13357 D63 3.14035 0.00003 0.00015 0.00057 0.00072 3.14107 D64 0.00019 -0.00005 -0.00013 -0.00209 -0.00221 -0.00203 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.130738 0.001800 NO RMS Displacement 0.040334 0.001200 NO Predicted change in Energy=-5.182547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546460 -5.685172 -0.185130 2 6 0 2.957404 -6.656853 -1.102246 3 6 0 4.277884 -7.112065 -1.085200 4 6 0 5.184250 -6.595839 -0.157789 5 6 0 4.779883 -5.614188 0.755562 6 6 0 3.452051 -5.165869 0.739079 7 6 0 5.767531 -5.040545 1.709770 8 6 0 5.957493 -3.570817 1.865926 9 6 0 7.267090 -2.978423 2.251999 10 6 0 7.976746 -3.462729 3.359354 11 6 0 9.219968 -2.923763 3.687756 12 6 0 9.767278 -1.896290 2.913876 13 6 0 9.060725 -1.405339 1.813454 14 6 0 7.814273 -1.941371 1.486183 15 8 0 5.256026 -4.341005 2.858097 16 1 0 1.518298 -5.335232 -0.187839 17 1 0 2.251105 -7.061056 -1.821292 18 1 0 4.601265 -7.872692 -1.789643 19 1 0 6.209621 -6.956341 -0.140680 20 1 0 3.137856 -4.424249 1.467093 21 1 0 6.639734 -5.661443 1.920682 22 1 0 5.310598 -2.936796 1.257419 23 1 0 7.535267 -4.248347 3.964849 24 1 0 9.760926 -3.302064 4.550215 25 1 0 10.735408 -1.476839 3.170874 26 1 0 9.476739 -0.601663 1.213115 27 1 0 7.262107 -1.553322 0.634026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397905 0.000000 3 C 2.417432 1.396845 0.000000 4 C 2.790698 2.419621 1.395736 0.000000 5 C 2.424483 2.803575 2.425705 1.400486 0.000000 6 C 1.394249 2.420368 2.792431 2.418615 1.401571 7 C 3.792293 4.291468 3.784455 2.499386 1.488297 8 C 4.506936 5.228212 4.906187 3.720764 2.606729 9 C 5.962418 6.584467 6.095838 4.819854 3.920813 10 C 6.854971 7.436539 6.837638 5.475830 4.650639 11 C 8.195141 8.723519 8.046563 6.675281 5.962424 12 C 8.723512 9.228574 8.563314 7.247415 6.584465 13 C 8.046549 8.563307 7.990274 6.771569 6.095831 14 C 6.675267 7.247408 6.771568 5.593187 4.819846 15 O 4.290661 5.131387 4.917838 3.766298 2.503670 16 H 1.086086 2.157278 3.402603 3.876756 3.406723 17 H 2.158081 1.085940 2.156911 3.403969 3.889514 18 H 3.403223 2.157095 1.085987 2.152481 3.407464 19 H 3.877705 3.404588 2.155916 1.087033 2.156102 20 H 2.160906 3.408604 3.877913 3.397612 2.149065 21 H 4.603249 4.867083 4.088761 2.703992 2.195173 22 H 4.156318 4.994434 4.897676 3.925223 2.775238 23 H 6.646427 7.241076 6.656907 5.294728 4.444906 24 H 8.952721 9.460065 8.737148 7.345762 6.675035 25 H 9.799577 10.275673 9.569198 8.252243 7.643276 26 H 8.707807 9.193908 8.642666 7.498999 6.884418 27 H 6.323015 6.898633 6.539186 5.511029 4.760970 6 7 8 9 10 6 C 0.000000 7 C 2.513841 0.000000 8 C 3.176667 1.490157 0.000000 9 C 4.650632 2.606728 1.488297 0.000000 10 C 5.499037 3.176675 2.513841 1.401571 0.000000 11 C 6.854970 4.506941 3.792293 2.424483 1.394250 12 C 7.436530 5.228210 4.291468 2.803574 2.420368 13 C 6.837624 4.906179 3.784455 2.425704 2.792431 14 C 5.475814 3.720755 2.499387 1.400486 2.418615 15 O 2.902580 1.438628 1.438627 2.503670 2.902576 16 H 2.151106 4.663019 5.199765 6.675026 7.602658 17 H 3.404335 5.377370 6.286068 7.643278 8.518804 18 H 3.878403 4.650497 5.805916 6.884429 7.573231 19 H 3.403521 2.699978 3.943578 4.760985 5.251504 20 H 1.085690 2.711808 2.972838 4.444892 5.283941 21 H 3.435565 1.091209 2.199811 2.775237 2.948173 22 H 2.948159 2.199811 1.091209 2.195173 3.435562 23 H 5.283947 2.972852 2.711806 2.149064 1.085690 24 H 7.602660 5.199774 4.663018 3.406722 2.151107 25 H 8.518795 6.286066 5.377371 3.889514 3.404335 26 H 7.573213 5.805907 4.650498 3.407464 3.878404 27 H 5.251482 3.943565 2.699978 2.156102 3.403521 11 12 13 14 15 11 C 0.000000 12 C 1.397905 0.000000 13 C 2.417432 1.396846 0.000000 14 C 2.790698 2.419621 1.395736 0.000000 15 O 4.290658 5.131387 4.917840 3.766300 0.000000 16 H 8.952717 9.460054 8.737130 7.345744 4.923091 17 H 9.799584 10.275673 9.569192 8.252236 6.190712 18 H 8.707825 9.193919 8.642670 7.499002 5.873927 19 H 6.323037 6.898647 6.539193 5.511035 4.091698 20 H 6.646419 7.241063 6.656888 5.294707 2.535442 21 H 4.156326 4.994430 4.897664 3.925209 2.130012 22 H 4.603247 4.867083 4.088763 2.703996 2.130012 23 H 2.160907 3.408604 3.877914 3.397611 2.535434 24 H 1.086086 2.157277 3.402603 3.876756 4.923087 25 H 2.158081 1.085940 2.156912 3.403969 6.190711 26 H 3.403223 2.157095 1.085987 2.152481 5.873930 27 H 3.877705 3.404588 2.155916 1.087033 4.091702 16 17 18 19 20 16 H 0.000000 17 H 2.486693 0.000000 18 H 4.302227 2.486565 0.000000 19 H 4.963741 4.301775 2.479030 0.000000 20 H 2.488304 4.307267 4.963834 4.293269 0.000000 21 H 5.548097 5.934758 4.776138 2.472038 3.741596 22 H 4.714107 5.987360 5.843869 4.349674 2.641456 23 H 7.391215 8.325450 7.406647 5.093715 5.060331 24 H 9.722337 10.541514 9.365177 6.926038 7.391211 25 H 10.541503 11.317624 10.155855 7.840541 8.325437 26 H 9.365155 10.155844 9.254980 7.272465 7.406626 27 H 6.926013 7.840527 7.272461 5.558822 5.093689 21 22 23 24 25 21 H 0.000000 22 H 3.103260 0.000000 23 H 2.641484 3.741590 0.000000 24 H 4.714122 5.548094 2.488305 0.000000 25 H 5.987356 5.934758 4.307267 2.486693 0.000000 26 H 5.843852 4.776142 4.963834 4.302227 2.486564 27 H 4.349653 2.472045 4.293268 4.963741 4.301775 26 27 26 H 0.000000 27 H 2.479031 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.982346 0.405948 -0.964884 2 6 0 -4.610726 -0.566252 -0.181236 3 6 0 -3.903689 -1.189107 0.849942 4 6 0 -2.573559 -0.844062 1.094434 5 6 0 -1.936576 0.121337 0.304739 6 6 0 -2.652447 0.748502 -0.724141 7 6 0 -0.505051 0.447981 0.547777 8 6 0 0.505052 0.447972 -0.547788 9 6 0 1.936576 0.121331 -0.304742 10 6 0 2.652454 0.748534 0.724109 11 6 0 3.982353 0.405983 0.964860 12 6 0 4.610725 -0.566251 0.181249 13 6 0 3.903681 -1.189144 -0.849901 14 6 0 2.573551 -0.844103 -1.094401 15 8 0 0.000001 1.678629 -0.000016 16 1 0 -4.530839 0.900236 -1.761387 17 1 0 -5.646753 -0.831902 -0.369239 18 1 0 -4.388628 -1.939262 1.467574 19 1 0 -2.026742 -1.324148 1.901992 20 1 0 -2.161303 1.515175 -1.315507 21 1 0 -0.128876 0.219398 1.546265 22 1 0 0.128877 0.219370 -1.546272 23 1 0 2.161316 1.515231 1.315447 24 1 0 4.530852 0.900302 1.761340 25 1 0 5.646751 -0.831898 0.369258 26 1 0 4.388614 -1.939327 -1.467504 27 1 0 2.026729 -1.324219 -1.901938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9224451 0.2577945 0.2542264 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8875800497 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8669501367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001168 0.000000 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13623483. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1041 474. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1025 487. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950492738 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046994 -0.000056549 -0.000063420 2 6 -0.000105013 -0.000039976 -0.000074399 3 6 0.000031660 0.000023616 0.000045201 4 6 0.000049419 -0.000064869 0.000084146 5 6 -0.000446154 0.000034677 -0.000285010 6 6 0.000106627 0.000033862 0.000286759 7 6 0.000131438 0.000875842 0.000611157 8 6 -0.000566385 -0.000901042 0.000156547 9 6 0.000474592 -0.000032993 0.000234578 10 6 -0.000299422 -0.000045093 0.000053869 11 6 0.000028257 0.000060758 -0.000069916 12 6 0.000116759 0.000040892 0.000053685 13 6 -0.000054251 -0.000025032 -0.000004945 14 6 -0.000099484 0.000062003 0.000004026 15 8 0.000194153 0.000011273 -0.000342773 16 1 -0.000000405 0.000008091 0.000015177 17 1 0.000006956 -0.000002013 0.000022641 18 1 0.000023172 0.000013619 -0.000005137 19 1 0.000021131 0.000060538 -0.000076262 20 1 0.000066646 0.000025467 -0.000156333 21 1 0.000052098 0.000003052 -0.000156276 22 1 0.000107221 0.000006164 -0.000124905 23 1 0.000100501 -0.000015726 -0.000138456 24 1 -0.000012505 -0.000008877 0.000007728 25 1 -0.000023075 0.000001064 0.000005749 26 1 -0.000007165 -0.000012723 -0.000023186 27 1 0.000056235 -0.000056025 -0.000060243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901042 RMS 0.000206344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000742798 RMS 0.000091345 Search for a local minimum. Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 DE= -5.63D-05 DEPred=-5.18D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.1149D+00 3.4509D-01 Trust test= 1.09D+00 RLast= 1.15D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00684 0.01431 0.01489 0.01875 Eigenvalues --- 0.02036 0.02070 0.02078 0.02081 0.02087 Eigenvalues --- 0.02118 0.02121 0.02154 0.02155 0.02157 Eigenvalues --- 0.02162 0.02176 0.02179 0.02189 0.02197 Eigenvalues --- 0.02602 0.02622 0.03703 0.12921 0.14386 Eigenvalues --- 0.14790 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16077 Eigenvalues --- 0.16291 0.16739 0.21344 0.22000 0.22000 Eigenvalues --- 0.22015 0.22113 0.22877 0.23476 0.24993 Eigenvalues --- 0.25484 0.31587 0.31734 0.31924 0.33088 Eigenvalues --- 0.34956 0.35032 0.35038 0.35055 0.35165 Eigenvalues --- 0.35180 0.35183 0.35184 0.35194 0.35196 Eigenvalues --- 0.35233 0.35297 0.38093 0.41628 0.41674 Eigenvalues --- 0.41719 0.42436 0.45097 0.45110 0.46064 Eigenvalues --- 0.46115 0.46136 0.46492 0.46853 0.47236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.70331373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08750 -0.11907 0.03157 Iteration 1 RMS(Cart)= 0.00420056 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64166 0.00003 -0.00001 0.00004 0.00002 2.64168 R2 2.63475 0.00009 0.00007 0.00019 0.00025 2.63500 R3 2.05241 0.00000 0.00000 0.00001 0.00002 2.05242 R4 2.63966 0.00004 0.00005 0.00008 0.00014 2.63979 R5 2.05213 -0.00002 -0.00002 -0.00004 -0.00006 2.05207 R6 2.63756 -0.00004 0.00000 -0.00012 -0.00013 2.63743 R7 2.05222 0.00000 0.00000 0.00001 0.00001 2.05223 R8 2.64653 -0.00001 -0.00003 0.00000 -0.00003 2.64651 R9 2.05419 0.00000 0.00000 0.00002 0.00002 2.05421 R10 2.64859 -0.00017 -0.00016 -0.00031 -0.00047 2.64812 R11 2.81247 0.00025 0.00014 0.00076 0.00090 2.81337 R12 2.05166 -0.00011 -0.00013 -0.00024 -0.00037 2.05128 R13 2.81599 -0.00074 -0.00035 -0.00230 -0.00266 2.81333 R14 2.71861 -0.00025 -0.00006 -0.00061 -0.00067 2.71794 R15 2.06209 0.00001 0.00011 -0.00008 0.00003 2.06212 R16 2.81247 0.00025 0.00014 0.00076 0.00090 2.81338 R17 2.71861 -0.00025 -0.00006 -0.00061 -0.00067 2.71794 R18 2.06209 0.00001 0.00011 -0.00008 0.00003 2.06212 R19 2.64858 -0.00017 -0.00016 -0.00031 -0.00047 2.64812 R20 2.64653 -0.00001 -0.00003 0.00000 -0.00003 2.64651 R21 2.63475 0.00009 0.00007 0.00019 0.00025 2.63500 R22 2.05166 -0.00011 -0.00013 -0.00024 -0.00037 2.05128 R23 2.64166 0.00003 -0.00001 0.00004 0.00003 2.64168 R24 2.05241 0.00000 0.00000 0.00001 0.00002 2.05242 R25 2.63966 0.00004 0.00005 0.00008 0.00013 2.63979 R26 2.05213 -0.00002 -0.00002 -0.00004 -0.00006 2.05207 R27 2.63756 -0.00004 0.00000 -0.00012 -0.00013 2.63743 R28 2.05222 0.00000 0.00000 0.00001 0.00001 2.05223 R29 2.05419 0.00000 0.00000 0.00002 0.00002 2.05421 A1 2.09768 0.00005 0.00005 0.00024 0.00029 2.09797 A2 2.09511 -0.00001 -0.00006 0.00000 -0.00007 2.09504 A3 2.09039 -0.00004 0.00001 -0.00024 -0.00022 2.09016 A4 2.09026 -0.00006 -0.00002 -0.00021 -0.00023 2.09003 A5 2.09663 0.00003 0.00002 0.00010 0.00012 2.09674 A6 2.09627 0.00003 0.00000 0.00012 0.00012 2.09639 A7 2.09608 0.00000 0.00002 0.00004 0.00006 2.09614 A8 2.09651 0.00002 -0.00003 0.00015 0.00012 2.09663 A9 2.09058 -0.00003 0.00000 -0.00019 -0.00018 2.09040 A10 2.10028 -0.00001 -0.00014 0.00001 -0.00013 2.10015 A11 2.09479 -0.00001 0.00013 -0.00018 -0.00005 2.09474 A12 2.08811 0.00002 0.00001 0.00018 0.00019 2.08830 A13 2.08298 0.00009 0.00025 0.00019 0.00043 2.08341 A14 2.09058 -0.00015 -0.00003 -0.00066 -0.00069 2.08989 A15 2.10941 0.00006 -0.00018 0.00049 0.00030 2.10971 A16 2.09902 -0.00007 -0.00016 -0.00025 -0.00041 2.09862 A17 2.10708 0.00004 0.00024 0.00005 0.00029 2.10737 A18 2.07691 0.00003 -0.00007 0.00023 0.00016 2.07707 A19 2.13168 0.00001 0.00030 0.00007 0.00037 2.13205 A20 2.05244 -0.00003 -0.00020 -0.00007 -0.00027 2.05217 A21 2.02087 -0.00003 -0.00012 -0.00041 -0.00054 2.02033 A22 2.02534 -0.00002 0.00037 -0.00127 -0.00090 2.02444 A23 1.98952 0.00003 -0.00054 0.00235 0.00181 1.99132 A24 2.13168 0.00001 0.00030 0.00007 0.00037 2.13205 A25 2.02534 -0.00002 0.00037 -0.00127 -0.00090 2.02444 A26 2.05244 -0.00003 -0.00020 -0.00008 -0.00027 2.05217 A27 2.02087 -0.00003 -0.00012 -0.00041 -0.00053 2.02033 A28 1.98952 0.00003 -0.00054 0.00235 0.00181 1.99132 A29 2.10941 0.00006 -0.00018 0.00049 0.00030 2.10971 A30 2.09058 -0.00015 -0.00003 -0.00066 -0.00069 2.08989 A31 2.08298 0.00009 0.00025 0.00019 0.00043 2.08341 A32 2.09902 -0.00007 -0.00016 -0.00025 -0.00041 2.09862 A33 2.07691 0.00003 -0.00007 0.00023 0.00016 2.07707 A34 2.10708 0.00004 0.00024 0.00005 0.00029 2.10737 A35 2.09768 0.00005 0.00005 0.00024 0.00029 2.09797 A36 2.09038 -0.00004 0.00001 -0.00024 -0.00022 2.09016 A37 2.09511 -0.00001 -0.00006 0.00000 -0.00007 2.09504 A38 2.09026 -0.00006 -0.00002 -0.00021 -0.00023 2.09003 A39 2.09663 0.00003 0.00002 0.00010 0.00012 2.09674 A40 2.09627 0.00003 0.00000 0.00012 0.00012 2.09639 A41 2.09608 0.00000 0.00002 0.00004 0.00006 2.09614 A42 2.09651 0.00002 -0.00003 0.00015 0.00012 2.09663 A43 2.09058 -0.00003 0.00000 -0.00019 -0.00018 2.09040 A44 2.10028 -0.00001 -0.00014 0.00001 -0.00013 2.10015 A45 2.08811 0.00002 0.00001 0.00018 0.00019 2.08830 A46 2.09479 -0.00001 0.00013 -0.00018 -0.00005 2.09474 D1 0.00619 -0.00002 -0.00019 -0.00101 -0.00120 0.00500 D2 3.14099 0.00000 0.00007 -0.00026 -0.00019 3.14080 D3 -3.13089 -0.00003 -0.00025 -0.00102 -0.00127 -3.13216 D4 0.00391 -0.00001 0.00001 -0.00028 -0.00027 0.00365 D5 -0.00029 -0.00001 -0.00004 -0.00017 -0.00022 -0.00050 D6 -3.12194 -0.00004 -0.00045 -0.00190 -0.00235 -3.12430 D7 3.13680 0.00000 0.00001 -0.00015 -0.00014 3.13666 D8 0.01514 -0.00004 -0.00039 -0.00189 -0.00228 0.01286 D9 -0.00280 0.00003 0.00020 0.00119 0.00139 -0.00141 D10 3.13278 0.00003 0.00021 0.00139 0.00160 3.13439 D11 -3.13760 0.00001 -0.00006 0.00045 0.00038 -3.13722 D12 -0.00202 0.00001 -0.00005 0.00065 0.00060 -0.00142 D13 -0.00651 0.00000 0.00003 -0.00020 -0.00017 -0.00668 D14 3.13357 0.00003 -0.00014 0.00132 0.00118 3.13475 D15 3.14107 -0.00001 0.00001 -0.00040 -0.00039 3.14068 D16 -0.00203 0.00002 -0.00015 0.00111 0.00096 -0.00107 D17 0.01233 -0.00002 -0.00026 -0.00097 -0.00123 0.01110 D18 -3.10703 -0.00005 -0.00173 -0.00192 -0.00364 -3.11067 D19 -3.12776 -0.00005 -0.00009 -0.00248 -0.00257 -3.13033 D20 0.03606 -0.00008 -0.00156 -0.00343 -0.00498 0.03107 D21 -0.00893 0.00003 0.00027 0.00115 0.00142 -0.00751 D22 3.11307 0.00007 0.00067 0.00286 0.00353 3.11659 D23 3.11019 0.00005 0.00175 0.00210 0.00385 3.11404 D24 -0.05100 0.00009 0.00215 0.00380 0.00595 -0.04505 D25 2.24473 -0.00006 -0.00092 0.00030 -0.00061 2.24412 D26 -2.83784 0.00006 -0.00083 0.00073 -0.00011 -2.83794 D27 -0.40054 0.00003 -0.00223 0.00421 0.00198 -0.39856 D28 -0.87429 -0.00008 -0.00241 -0.00066 -0.00306 -0.87736 D29 0.32633 0.00004 -0.00233 -0.00023 -0.00256 0.32377 D30 2.76362 0.00000 -0.00372 0.00325 -0.00047 2.76316 D31 -2.61724 0.00001 -0.00072 0.00010 -0.00062 -2.61786 D32 0.02685 -0.00008 0.00046 -0.00359 -0.00312 0.02372 D33 0.02685 -0.00008 0.00046 -0.00359 -0.00313 0.02373 D34 2.67094 -0.00016 0.00165 -0.00728 -0.00563 2.66531 D35 -0.87432 -0.00008 -0.00241 -0.00065 -0.00305 -0.87737 D36 2.24470 -0.00006 -0.00091 0.00031 -0.00060 2.24410 D37 0.32630 0.00004 -0.00233 -0.00022 -0.00255 0.32376 D38 -2.83786 0.00006 -0.00083 0.00074 -0.00010 -2.83796 D39 2.76360 0.00000 -0.00372 0.00326 -0.00046 2.76314 D40 -0.40056 0.00003 -0.00223 0.00422 0.00199 -0.39857 D41 3.11019 0.00005 0.00175 0.00210 0.00385 3.11404 D42 -0.05100 0.00009 0.00215 0.00380 0.00595 -0.04505 D43 -0.00893 0.00003 0.00027 0.00115 0.00142 -0.00751 D44 3.11307 0.00007 0.00067 0.00286 0.00353 3.11659 D45 -3.10703 -0.00005 -0.00172 -0.00192 -0.00364 -3.11067 D46 0.03606 -0.00008 -0.00156 -0.00343 -0.00498 0.03108 D47 0.01233 -0.00002 -0.00026 -0.00097 -0.00123 0.01110 D48 -3.12776 -0.00005 -0.00009 -0.00248 -0.00257 -3.13033 D49 -0.00029 -0.00001 -0.00004 -0.00017 -0.00022 -0.00050 D50 3.13680 0.00000 0.00001 -0.00015 -0.00014 3.13666 D51 -3.12195 -0.00004 -0.00045 -0.00190 -0.00235 -3.12430 D52 0.01514 -0.00004 -0.00039 -0.00189 -0.00228 0.01286 D53 0.00619 -0.00002 -0.00019 -0.00101 -0.00120 0.00499 D54 3.14099 0.00000 0.00007 -0.00026 -0.00019 3.14080 D55 -3.13089 -0.00003 -0.00025 -0.00102 -0.00127 -3.13216 D56 0.00392 -0.00001 0.00001 -0.00028 -0.00027 0.00365 D57 -0.00280 0.00003 0.00020 0.00119 0.00139 -0.00141 D58 3.13278 0.00003 0.00021 0.00139 0.00161 3.13439 D59 -3.13760 0.00001 -0.00006 0.00045 0.00038 -3.13722 D60 -0.00202 0.00001 -0.00005 0.00065 0.00060 -0.00142 D61 -0.00651 0.00000 0.00003 -0.00020 -0.00017 -0.00668 D62 3.13357 0.00003 -0.00014 0.00132 0.00118 3.13475 D63 3.14107 -0.00001 0.00001 -0.00040 -0.00039 3.14068 D64 -0.00203 0.00002 -0.00015 0.00111 0.00096 -0.00107 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.013122 0.001800 NO RMS Displacement 0.004198 0.001200 NO Predicted change in Energy=-4.790199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544018 -5.687691 -0.182346 2 6 0 2.954089 -6.659823 -1.099394 3 6 0 4.275788 -7.111826 -1.085878 4 6 0 5.183461 -6.593227 -0.161175 5 6 0 4.779180 -5.612204 0.752864 6 6 0 3.450971 -5.165680 0.739199 7 6 0 5.767962 -5.039620 1.707278 8 6 0 5.959433 -3.571599 1.864228 9 6 0 7.269821 -2.980287 2.251117 10 6 0 7.977204 -3.462956 3.360328 11 6 0 9.218767 -2.921462 3.691400 12 6 0 9.766456 -1.893564 2.918328 13 6 0 9.062394 -1.405602 1.814894 14 6 0 7.817657 -1.943828 1.484994 15 8 0 5.257204 -4.340929 2.856011 16 1 0 1.515322 -5.339285 -0.182943 17 1 0 2.246639 -7.066102 -1.816084 18 1 0 4.599259 -7.871692 -1.791109 19 1 0 6.210021 -6.950507 -0.147624 20 1 0 3.138085 -4.422224 1.465606 21 1 0 6.640764 -5.660676 1.915323 22 1 0 5.314688 -2.937261 1.253740 23 1 0 7.536481 -4.250292 3.963783 24 1 0 9.758147 -3.298357 4.555472 25 1 0 10.733102 -1.472193 3.177626 26 1 0 9.479058 -0.602642 1.214038 27 1 0 7.268020 -1.558781 0.629834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397919 0.000000 3 C 2.417345 1.396917 0.000000 4 C 2.790538 2.419667 1.395669 0.000000 5 C 2.424101 2.803449 2.425540 1.400470 0.000000 6 C 1.394383 2.420698 2.792618 2.418695 1.401324 7 C 3.792689 4.291893 3.784487 2.499290 1.488774 8 C 4.509032 5.229941 4.906220 3.719493 2.606184 9 C 5.965316 6.587143 6.096670 4.819272 3.921102 10 C 6.857076 7.439137 6.839845 5.477643 4.652471 11 C 8.198183 8.727729 8.050750 6.678914 5.965318 12 C 8.727725 9.234049 8.568043 7.250794 6.587142 13 C 8.050744 8.568040 7.992939 6.772180 6.096665 14 C 6.678907 7.250791 6.772180 5.591581 4.819268 15 O 4.290310 5.130968 4.917269 3.765859 2.503572 16 H 1.086094 2.157256 3.402552 3.876608 3.406316 17 H 2.158136 1.085907 2.157021 3.404007 3.889355 18 H 3.403233 2.157239 1.085993 2.152313 3.407265 19 H 3.877563 3.404624 2.155831 1.087041 2.156210 20 H 2.161034 3.408802 3.877937 3.397534 2.148778 21 H 4.602638 4.866044 4.087317 2.702818 2.195257 22 H 4.159786 4.996713 4.896950 3.922409 2.773619 23 H 6.646893 7.241541 6.657295 5.295406 4.446067 24 H 8.955417 9.464258 8.742062 7.350556 6.678610 25 H 9.804128 10.281899 9.574958 8.256579 7.646459 26 H 8.712198 9.198730 8.644831 7.498698 6.884566 27 H 6.326432 6.900788 6.537082 5.506063 4.758119 6 7 8 9 10 6 C 0.000000 7 C 2.514262 0.000000 8 C 3.177919 1.488751 0.000000 9 C 4.652467 2.606183 1.488774 0.000000 10 C 5.500579 3.177922 2.514263 1.401324 0.000000 11 C 6.857075 4.509034 3.792689 2.424101 1.394383 12 C 7.439133 5.229939 4.291893 2.803449 2.420698 13 C 6.839838 4.906215 3.784487 2.425540 2.792617 14 C 5.477636 3.719488 2.499291 1.400470 2.418695 15 O 2.902341 1.438273 1.438273 2.503572 2.902339 16 H 2.151097 4.663441 5.202475 6.678605 7.604689 17 H 3.404628 5.377772 6.288171 7.646461 8.521577 18 H 3.878598 4.650291 5.805374 6.884572 7.575273 19 H 3.403589 2.699549 3.940477 4.758127 5.252777 20 H 1.085492 2.712164 2.973629 4.446060 5.284622 21 H 3.435559 1.091227 2.197968 2.773617 2.950268 22 H 2.950262 2.197968 1.091227 2.195257 3.435558 23 H 5.284626 2.973636 2.712164 2.148777 1.085492 24 H 7.604690 5.202478 4.663441 3.406316 2.151097 25 H 8.521573 6.288169 5.377772 3.889355 3.404628 26 H 7.575264 5.805367 4.650292 3.407265 3.878598 27 H 5.252766 3.940469 2.699549 2.156210 3.403589 11 12 13 14 15 11 C 0.000000 12 C 1.397918 0.000000 13 C 2.417345 1.396917 0.000000 14 C 2.790539 2.419667 1.395669 0.000000 15 O 4.290309 5.130968 4.917270 3.765860 0.000000 16 H 8.955415 9.464253 8.742054 7.350549 4.922767 17 H 9.804132 10.281899 9.574956 8.256576 6.190197 18 H 8.712206 9.198735 8.644834 7.498701 5.873236 19 H 6.326441 6.900794 6.537084 5.506066 4.091403 20 H 6.646890 7.241534 6.657285 5.295396 2.535843 21 H 4.159789 4.996709 4.896941 3.922400 2.130930 22 H 4.602637 4.866045 4.087318 2.702821 2.130930 23 H 2.161035 3.408802 3.877937 3.397533 2.535839 24 H 1.086095 2.157256 3.402552 3.876608 4.922765 25 H 2.158136 1.085907 2.157021 3.404007 6.190197 26 H 3.403233 2.157239 1.085993 2.152313 5.873238 27 H 3.877563 3.404624 2.155831 1.087041 4.091405 16 17 18 19 20 16 H 0.000000 17 H 2.486739 0.000000 18 H 4.302319 2.486850 0.000000 19 H 4.963616 4.301805 2.478746 0.000000 20 H 2.488388 4.307465 4.963875 4.293194 0.000000 21 H 5.547627 5.933545 4.774303 2.470820 3.742294 22 H 4.719000 5.990332 5.842221 4.344143 2.643408 23 H 7.391589 8.325748 7.406794 5.094538 5.061258 24 H 9.724306 10.545871 9.370625 6.931558 7.391587 25 H 10.545865 11.324708 10.161985 7.843944 8.325741 26 H 9.370615 10.161980 9.256481 7.268845 7.406783 27 H 6.931548 7.843939 7.268844 5.549280 5.094525 21 22 23 24 25 21 H 0.000000 22 H 3.100509 0.000000 23 H 2.643422 3.742292 0.000000 24 H 4.719006 5.547625 2.488388 0.000000 25 H 5.990327 5.933546 4.307466 2.486739 0.000000 26 H 5.842210 4.774306 4.963874 4.302319 2.486849 27 H 4.344131 2.470824 4.293194 4.963616 4.301805 26 27 26 H 0.000000 27 H 2.478746 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.984398 0.409638 -0.962869 2 6 0 -4.613546 -0.562070 -0.179203 3 6 0 -3.905268 -1.188700 0.848928 4 6 0 -2.574022 -0.846725 1.091272 5 6 0 -1.937110 0.119258 0.302262 6 6 0 -2.653142 0.749124 -0.724518 7 6 0 -0.505239 0.445550 0.546650 8 6 0 0.505239 0.445550 -0.546654 9 6 0 1.937111 0.119258 -0.302264 10 6 0 2.653146 0.749136 0.724506 11 6 0 3.984402 0.409649 0.962861 12 6 0 4.613545 -0.562071 0.179207 13 6 0 3.905264 -1.188714 -0.848915 14 6 0 2.574019 -0.846738 -1.091261 15 8 0 0.000000 1.676214 -0.000003 16 1 0 -4.533299 0.906079 -1.757763 17 1 0 -5.650556 -0.825042 -0.365345 18 1 0 -4.389996 -1.939614 1.465813 19 1 0 -2.026014 -1.330593 1.895770 20 1 0 -2.160794 1.513708 -1.317220 21 1 0 -0.129838 0.214170 1.544806 22 1 0 0.129840 0.214169 -1.544810 23 1 0 2.160800 1.513729 1.317199 24 1 0 4.533305 0.906100 1.757747 25 1 0 5.650554 -0.825044 0.365351 26 1 0 4.389989 -1.939638 -1.465789 27 1 0 2.026008 -1.330616 -1.895752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9265889 0.2576368 0.2540282 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8672144855 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8465865103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 2109 1340. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1702 1384. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950496858 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002216 -0.000010763 -0.000043668 2 6 -0.000017486 0.000035802 -0.000009365 3 6 0.000014443 0.000006098 -0.000015462 4 6 0.000000727 -0.000021713 0.000002220 5 6 -0.000074045 -0.000057502 0.000007723 6 6 0.000080777 -0.000002415 0.000019347 7 6 0.000129080 0.000188404 0.000115488 8 6 -0.000159866 -0.000190079 -0.000061073 9 6 0.000029753 0.000054963 0.000070242 10 6 -0.000058100 0.000003698 -0.000059213 11 6 0.000035884 0.000012891 -0.000023691 12 6 0.000018036 -0.000035672 0.000008263 13 6 0.000006098 -0.000004903 -0.000020528 14 6 -0.000002974 0.000021578 0.000001653 15 8 0.000110468 0.000006350 -0.000194928 16 1 -0.000001656 0.000007179 0.000004333 17 1 -0.000006625 -0.000009141 0.000017089 18 1 -0.000001287 0.000000883 -0.000004513 19 1 -0.000012289 0.000000885 -0.000001790 20 1 -0.000028255 0.000005020 0.000013086 21 1 -0.000061480 -0.000109454 0.000039303 22 1 -0.000005138 0.000105532 0.000078285 23 1 0.000003445 -0.000006463 0.000030708 24 1 -0.000002656 -0.000007427 0.000003276 25 1 -0.000011504 0.000008084 0.000014905 26 1 0.000004551 -0.000000688 -0.000001265 27 1 0.000007884 -0.000001145 0.000009574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194928 RMS 0.000056642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000127635 RMS 0.000028556 Search for a local minimum. Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 DE= -4.12D-06 DEPred=-4.79D-06 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 3.1149D+00 5.8454D-02 Trust test= 8.60D-01 RLast= 1.95D-02 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00248 0.00684 0.01489 0.01528 0.01807 Eigenvalues --- 0.02036 0.02070 0.02080 0.02081 0.02112 Eigenvalues --- 0.02118 0.02120 0.02155 0.02157 0.02162 Eigenvalues --- 0.02164 0.02177 0.02179 0.02197 0.02245 Eigenvalues --- 0.02625 0.02824 0.03709 0.13011 0.14373 Eigenvalues --- 0.14450 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16039 0.16147 Eigenvalues --- 0.16285 0.16795 0.21345 0.21996 0.22000 Eigenvalues --- 0.22000 0.22027 0.22787 0.23477 0.24995 Eigenvalues --- 0.25533 0.30773 0.31579 0.31734 0.33355 Eigenvalues --- 0.34956 0.35027 0.35055 0.35111 0.35161 Eigenvalues --- 0.35180 0.35183 0.35186 0.35194 0.35194 Eigenvalues --- 0.35233 0.35305 0.36808 0.41627 0.41674 Eigenvalues --- 0.41730 0.42172 0.44983 0.45097 0.46064 Eigenvalues --- 0.46115 0.46136 0.46502 0.46853 0.47250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.06856556D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82734 0.21185 -0.05059 0.01140 Iteration 1 RMS(Cart)= 0.00043226 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 -0.00002 -0.00001 -0.00003 -0.00004 2.64165 R2 2.63500 0.00002 -0.00002 0.00008 0.00006 2.63506 R3 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R4 2.63979 0.00001 0.00000 0.00002 0.00002 2.63981 R5 2.05207 0.00000 0.00000 -0.00002 -0.00001 2.05205 R6 2.63743 0.00000 0.00002 -0.00002 0.00000 2.63744 R7 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R8 2.64651 0.00002 -0.00001 0.00005 0.00004 2.64655 R9 2.05421 -0.00001 0.00000 -0.00002 -0.00002 2.05419 R10 2.64812 -0.00004 0.00002 -0.00012 -0.00010 2.64802 R11 2.81337 0.00005 -0.00011 0.00032 0.00021 2.81358 R12 2.05128 0.00002 0.00001 0.00002 0.00003 2.05131 R13 2.81333 0.00003 0.00035 -0.00036 -0.00001 2.81332 R14 2.71794 -0.00013 0.00007 -0.00040 -0.00033 2.71761 R15 2.06212 0.00002 0.00003 0.00001 0.00004 2.06216 R16 2.81338 0.00005 -0.00011 0.00032 0.00021 2.81358 R17 2.71794 -0.00013 0.00007 -0.00040 -0.00033 2.71761 R18 2.06212 0.00002 0.00003 0.00001 0.00004 2.06216 R19 2.64812 -0.00004 0.00002 -0.00012 -0.00010 2.64802 R20 2.64651 0.00002 -0.00001 0.00005 0.00004 2.64655 R21 2.63500 0.00002 -0.00002 0.00008 0.00006 2.63506 R22 2.05128 0.00002 0.00001 0.00002 0.00003 2.05131 R23 2.64168 -0.00002 -0.00001 -0.00003 -0.00004 2.64165 R24 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R25 2.63979 0.00001 0.00000 0.00002 0.00002 2.63981 R26 2.05207 0.00000 0.00000 -0.00002 -0.00001 2.05205 R27 2.63743 0.00000 0.00002 -0.00002 0.00000 2.63744 R28 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R29 2.05421 -0.00001 0.00000 -0.00002 -0.00002 2.05419 A1 2.09797 0.00001 -0.00003 0.00009 0.00006 2.09803 A2 2.09504 0.00000 -0.00001 0.00002 0.00001 2.09505 A3 2.09016 -0.00001 0.00004 -0.00011 -0.00006 2.09010 A4 2.09003 0.00000 0.00003 -0.00006 -0.00003 2.09000 A5 2.09674 0.00000 -0.00001 0.00002 0.00000 2.09675 A6 2.09639 0.00000 -0.00002 0.00005 0.00003 2.09642 A7 2.09614 -0.00001 0.00000 -0.00002 -0.00002 2.09612 A8 2.09663 0.00000 -0.00003 0.00005 0.00002 2.09665 A9 2.09040 0.00000 0.00003 -0.00002 0.00000 2.09040 A10 2.10015 0.00000 -0.00003 0.00006 0.00003 2.10018 A11 2.09474 0.00000 0.00005 -0.00009 -0.00004 2.09470 A12 2.08830 0.00000 -0.00002 0.00003 0.00001 2.08831 A13 2.08341 0.00000 0.00002 -0.00002 -0.00001 2.08341 A14 2.08989 0.00001 0.00011 -0.00010 0.00001 2.08990 A15 2.10971 -0.00001 -0.00012 0.00011 -0.00001 2.10970 A16 2.09862 0.00000 0.00001 -0.00004 -0.00003 2.09859 A17 2.10737 -0.00002 0.00004 -0.00015 -0.00011 2.10726 A18 2.07707 0.00002 -0.00005 0.00019 0.00014 2.07721 A19 2.13205 -0.00002 0.00005 -0.00003 0.00002 2.13207 A20 2.05217 0.00001 -0.00005 -0.00005 -0.00010 2.05207 A21 2.02033 -0.00007 0.00005 -0.00044 -0.00040 2.01994 A22 2.02444 0.00011 0.00032 0.00066 0.00098 2.02542 A23 1.99132 0.00003 -0.00051 0.00007 -0.00045 1.99088 A24 2.13205 -0.00002 0.00005 -0.00003 0.00002 2.13207 A25 2.02444 0.00011 0.00032 0.00066 0.00098 2.02542 A26 2.05217 0.00001 -0.00005 -0.00005 -0.00010 2.05207 A27 2.02033 -0.00007 0.00005 -0.00044 -0.00040 2.01994 A28 1.99132 0.00003 -0.00051 0.00007 -0.00045 1.99088 A29 2.10971 -0.00001 -0.00012 0.00011 -0.00001 2.10970 A30 2.08989 0.00001 0.00011 -0.00010 0.00001 2.08990 A31 2.08341 0.00000 0.00002 -0.00002 -0.00001 2.08341 A32 2.09862 0.00000 0.00001 -0.00004 -0.00003 2.09859 A33 2.07707 0.00002 -0.00005 0.00019 0.00014 2.07721 A34 2.10737 -0.00002 0.00004 -0.00015 -0.00011 2.10726 A35 2.09797 0.00001 -0.00003 0.00009 0.00006 2.09803 A36 2.09016 -0.00001 0.00004 -0.00011 -0.00006 2.09010 A37 2.09504 0.00000 -0.00001 0.00002 0.00001 2.09505 A38 2.09003 0.00000 0.00003 -0.00006 -0.00003 2.09000 A39 2.09674 0.00000 -0.00001 0.00002 0.00000 2.09675 A40 2.09639 0.00000 -0.00002 0.00005 0.00003 2.09642 A41 2.09614 -0.00001 0.00000 -0.00002 -0.00002 2.09612 A42 2.09663 0.00000 -0.00003 0.00005 0.00002 2.09665 A43 2.09040 0.00000 0.00003 -0.00002 0.00000 2.09040 A44 2.10015 0.00000 -0.00003 0.00006 0.00003 2.10018 A45 2.08830 0.00000 -0.00002 0.00003 0.00001 2.08831 A46 2.09474 0.00000 0.00005 -0.00009 -0.00004 2.09470 D1 0.00500 0.00000 0.00013 -0.00027 -0.00014 0.00486 D2 3.14080 -0.00001 0.00007 -0.00053 -0.00046 3.14035 D3 -3.13216 0.00000 0.00012 -0.00008 0.00004 -3.13211 D4 0.00365 -0.00001 0.00006 -0.00034 -0.00028 0.00337 D5 -0.00050 0.00000 0.00002 0.00007 0.00009 -0.00042 D6 -3.12430 0.00000 0.00023 -0.00030 -0.00006 -3.12436 D7 3.13666 0.00000 0.00003 -0.00012 -0.00009 3.13657 D8 0.01286 0.00000 0.00024 -0.00048 -0.00024 0.01262 D9 -0.00141 0.00000 -0.00016 0.00034 0.00018 -0.00123 D10 3.13439 0.00000 -0.00020 0.00027 0.00007 3.13446 D11 -3.13722 0.00001 -0.00010 0.00060 0.00050 -3.13672 D12 -0.00142 0.00001 -0.00014 0.00053 0.00039 -0.00103 D13 -0.00668 0.00000 0.00004 -0.00021 -0.00017 -0.00685 D14 3.13475 0.00000 -0.00027 0.00049 0.00022 3.13497 D15 3.14068 0.00000 0.00008 -0.00014 -0.00006 3.14062 D16 -0.00107 0.00001 -0.00024 0.00056 0.00033 -0.00074 D17 0.01110 0.00001 0.00011 0.00001 0.00012 0.01122 D18 -3.11067 0.00002 -0.00010 0.00076 0.00067 -3.11001 D19 -3.13033 0.00000 0.00042 -0.00069 -0.00027 -3.13060 D20 0.03107 0.00001 0.00022 0.00006 0.00028 0.03135 D21 -0.00751 -0.00001 -0.00014 0.00007 -0.00008 -0.00759 D22 3.11659 -0.00001 -0.00035 0.00042 0.00007 3.11666 D23 3.11404 -0.00002 0.00007 -0.00070 -0.00063 3.11340 D24 -0.04505 -0.00002 -0.00014 -0.00035 -0.00049 -0.04554 D25 2.24412 0.00004 0.00008 -0.00008 0.00000 2.24412 D26 -2.83794 -0.00001 0.00000 -0.00012 -0.00012 -2.83807 D27 -0.39856 -0.00005 -0.00091 -0.00068 -0.00159 -0.40015 D28 -0.87736 0.00005 -0.00013 0.00069 0.00056 -0.87679 D29 0.32377 0.00000 -0.00021 0.00065 0.00044 0.32421 D30 2.76316 -0.00003 -0.00112 0.00009 -0.00103 2.76212 D31 -2.61786 0.00000 -0.00023 -0.00011 -0.00034 -2.61820 D32 0.02372 0.00003 0.00069 0.00020 0.00089 0.02462 D33 0.02373 0.00003 0.00069 0.00020 0.00089 0.02462 D34 2.66531 0.00007 0.00161 0.00051 0.00213 2.66744 D35 -0.87737 0.00005 -0.00013 0.00070 0.00057 -0.87680 D36 2.24410 0.00004 0.00008 -0.00007 0.00001 2.24411 D37 0.32376 0.00000 -0.00021 0.00065 0.00044 0.32420 D38 -2.83796 -0.00001 0.00000 -0.00012 -0.00012 -2.83808 D39 2.76314 -0.00003 -0.00112 0.00009 -0.00103 2.76212 D40 -0.39857 -0.00005 -0.00091 -0.00068 -0.00159 -0.40016 D41 3.11404 -0.00002 0.00007 -0.00070 -0.00063 3.11340 D42 -0.04505 -0.00002 -0.00014 -0.00035 -0.00049 -0.04554 D43 -0.00751 -0.00001 -0.00014 0.00007 -0.00008 -0.00759 D44 3.11659 -0.00001 -0.00035 0.00042 0.00007 3.11666 D45 -3.11067 0.00002 -0.00010 0.00076 0.00067 -3.11001 D46 0.03108 0.00001 0.00022 0.00006 0.00028 0.03136 D47 0.01110 0.00001 0.00011 0.00001 0.00012 0.01122 D48 -3.13033 0.00000 0.00042 -0.00069 -0.00027 -3.13060 D49 -0.00050 0.00000 0.00002 0.00007 0.00009 -0.00042 D50 3.13666 0.00000 0.00003 -0.00012 -0.00009 3.13657 D51 -3.12430 0.00000 0.00023 -0.00029 -0.00006 -3.12436 D52 0.01286 0.00000 0.00024 -0.00048 -0.00024 0.01262 D53 0.00499 0.00000 0.00013 -0.00027 -0.00014 0.00486 D54 3.14080 -0.00001 0.00007 -0.00053 -0.00046 3.14035 D55 -3.13216 0.00000 0.00012 -0.00008 0.00004 -3.13211 D56 0.00365 -0.00001 0.00006 -0.00034 -0.00028 0.00337 D57 -0.00141 0.00000 -0.00016 0.00034 0.00018 -0.00123 D58 3.13439 0.00000 -0.00020 0.00027 0.00007 3.13446 D59 -3.13722 0.00001 -0.00010 0.00060 0.00050 -3.13672 D60 -0.00142 0.00001 -0.00014 0.00053 0.00039 -0.00103 D61 -0.00668 0.00000 0.00004 -0.00021 -0.00017 -0.00685 D62 3.13475 0.00000 -0.00027 0.00049 0.00022 3.13497 D63 3.14068 0.00000 0.00008 -0.00014 -0.00006 3.14062 D64 -0.00107 0.00001 -0.00024 0.00056 0.00033 -0.00074 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-5.236199D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544245 -5.687534 -0.182672 2 6 0 2.954303 -6.659666 -1.099697 3 6 0 4.275945 -7.111860 -1.085956 4 6 0 5.183444 -6.593570 -0.160905 5 6 0 4.779132 -5.612528 0.753136 6 6 0 3.451053 -5.165786 0.739208 7 6 0 5.768036 -5.039640 1.707413 8 6 0 5.959279 -3.571583 1.864233 9 6 0 7.269604 -2.979978 2.251312 10 6 0 7.977151 -3.462850 3.360265 11 6 0 9.218935 -2.921597 3.691029 12 6 0 9.766611 -1.893700 2.917981 13 6 0 9.062380 -1.405559 1.814721 14 6 0 7.817426 -1.943498 1.485164 15 8 0 5.257262 -4.340924 2.855905 16 1 0 1.515595 -5.338984 -0.183385 17 1 0 2.246836 -7.066002 -1.816328 18 1 0 4.599477 -7.871691 -1.791205 19 1 0 6.209988 -6.950856 -0.147332 20 1 0 3.138008 -4.422274 1.465513 21 1 0 6.640090 -5.661504 1.916297 22 1 0 5.314179 -2.936502 1.254853 23 1 0 7.536599 -4.250241 3.963801 24 1 0 9.758394 -3.298630 4.554996 25 1 0 10.733213 -1.472276 3.177328 26 1 0 9.479028 -0.602631 1.213804 27 1 0 7.267779 -1.558446 0.630030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397899 0.000000 3 C 2.417315 1.396927 0.000000 4 C 2.790474 2.419663 1.395671 0.000000 5 C 2.424063 2.803478 2.425583 1.400493 0.000000 6 C 1.394413 2.420746 2.792647 2.418666 1.401273 7 C 3.792759 4.292021 3.784619 2.499412 1.488885 8 C 4.508828 5.229821 4.906200 3.719612 2.606289 9 C 5.965246 6.587199 6.096868 4.819637 3.921391 10 C 6.856974 7.439079 6.839816 5.477668 4.652479 11 C 8.198016 8.727533 8.050531 6.678770 5.965248 12 C 8.727531 9.233835 8.567854 7.250775 6.587198 13 C 8.050527 8.567852 7.992857 6.772348 6.096865 14 C 6.678766 7.250773 6.772349 5.592009 4.819634 15 O 4.290312 5.130982 4.917250 3.765768 2.503443 16 H 1.086098 2.157246 3.402537 3.876545 3.406255 17 H 2.158114 1.085900 2.157042 3.404010 3.889377 18 H 3.403219 2.157263 1.085998 2.152321 3.407310 19 H 3.877487 3.404597 2.155797 1.087029 2.156227 20 H 2.161007 3.408808 3.877985 3.397582 2.148830 21 H 4.602423 4.865961 4.087327 2.702838 2.195110 22 H 4.160192 4.997487 4.898054 3.923724 2.774727 23 H 6.647003 7.241670 6.657385 5.295444 4.446102 24 H 8.955239 9.464025 8.741757 7.350273 6.678421 25 H 9.803938 10.281702 9.574801 8.256597 7.646534 26 H 8.711924 9.198479 8.644711 7.498881 6.884789 27 H 6.326265 6.900760 6.537285 5.506588 4.758582 6 7 8 9 10 6 C 0.000000 7 C 2.514307 0.000000 8 C 3.177792 1.488744 0.000000 9 C 4.652477 2.606289 1.488885 0.000000 10 C 5.500499 3.177794 2.514307 1.401273 0.000000 11 C 6.856973 4.508829 3.792759 2.424063 1.394413 12 C 7.439077 5.229820 4.292021 2.803478 2.420746 13 C 6.839811 4.906196 3.784619 2.425583 2.792647 14 C 5.477663 3.719608 2.499412 1.400493 2.418666 15 O 2.902274 1.438099 1.438098 2.503443 2.902273 16 H 2.151087 4.663472 5.202190 6.678419 7.604541 17 H 3.404663 5.377894 6.288063 7.646535 8.521522 18 H 3.878632 4.650416 5.805361 6.884793 7.575235 19 H 3.403550 2.699657 3.940652 4.758587 5.252836 20 H 1.085507 2.712324 2.973588 4.446098 5.284684 21 H 3.435292 1.091250 2.198632 2.774726 2.950737 22 H 2.950734 2.198632 1.091250 2.195110 3.435291 23 H 5.284686 2.973592 2.712323 2.148830 1.085507 24 H 7.604541 5.202192 4.663473 3.406255 2.151087 25 H 8.521519 6.288062 5.377894 3.889377 3.404663 26 H 7.575230 5.805357 4.650416 3.407310 3.878632 27 H 5.252829 3.940647 2.699658 2.156227 3.403550 11 12 13 14 15 11 C 0.000000 12 C 1.397899 0.000000 13 C 2.417315 1.396927 0.000000 14 C 2.790474 2.419663 1.395671 0.000000 15 O 4.290311 5.130982 4.917250 3.765769 0.000000 16 H 8.955238 9.464022 8.741752 7.350269 4.922751 17 H 9.803940 10.281703 9.574799 8.256595 6.190193 18 H 8.711929 9.198482 8.644713 7.498883 5.873213 19 H 6.326271 6.900763 6.537286 5.506589 4.091316 20 H 6.647001 7.241666 6.657379 5.295438 2.535951 21 H 4.160193 4.997484 4.898048 3.923718 2.130494 22 H 4.602422 4.865961 4.087328 2.702840 2.130494 23 H 2.161007 3.408808 3.877985 3.397582 2.535948 24 H 1.086098 2.157246 3.402537 3.876546 4.922750 25 H 2.158114 1.085900 2.157042 3.404010 6.190193 26 H 3.403218 2.157263 1.085998 2.152321 5.873214 27 H 3.877487 3.404597 2.155797 1.087029 4.091318 16 17 18 19 20 16 H 0.000000 17 H 2.486727 0.000000 18 H 4.302327 2.486903 0.000000 19 H 4.963543 4.301788 2.478709 0.000000 20 H 2.488262 4.307432 4.963927 4.293257 0.000000 21 H 5.547354 5.933447 4.774369 2.471029 3.742121 22 H 4.719077 5.991120 5.843403 4.345530 2.643410 23 H 7.391684 8.325863 7.406866 5.094569 5.061486 24 H 9.724146 10.545632 9.370249 6.931221 7.391683 25 H 10.545629 11.324530 10.161768 7.843963 8.325859 26 H 9.370243 10.161766 9.256313 7.269063 7.406860 27 H 6.931215 7.843961 7.269063 5.549892 5.094561 21 22 23 24 25 21 H 0.000000 22 H 3.101803 0.000000 23 H 2.643419 3.742119 0.000000 24 H 4.719080 5.547353 2.488262 0.000000 25 H 5.991117 5.933447 4.307432 2.486727 0.000000 26 H 5.843395 4.774370 4.963927 4.302327 2.486903 27 H 4.345522 2.471032 4.293257 4.963543 4.301788 26 27 26 H 0.000000 27 H 2.478709 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.984268 0.409282 -0.963053 2 6 0 -4.613431 -0.562402 -0.179403 3 6 0 -3.905224 -1.188806 0.848929 4 6 0 -2.574131 -0.846434 1.091561 5 6 0 -1.937214 0.119568 0.302537 6 6 0 -2.653122 0.749137 -0.724441 7 6 0 -0.505151 0.445672 0.546727 8 6 0 0.505151 0.445673 -0.546730 9 6 0 1.937214 0.119568 -0.302538 10 6 0 2.653124 0.749144 0.724434 11 6 0 3.984270 0.409288 0.963048 12 6 0 4.613430 -0.562403 0.179405 13 6 0 3.905222 -1.188813 -0.848922 14 6 0 2.574129 -0.846441 -1.091555 15 8 0 0.000000 1.676135 -0.000001 16 1 0 -4.533089 0.905598 -1.758084 17 1 0 -5.650455 -0.825313 -0.365513 18 1 0 -4.389909 -1.939768 1.465798 19 1 0 -2.026145 -1.330277 1.896072 20 1 0 -2.160889 1.513712 -1.317280 21 1 0 -0.130396 0.215412 1.545409 22 1 0 0.130397 0.215412 -1.545411 23 1 0 2.160893 1.513723 1.317268 24 1 0 4.533093 0.905609 1.758075 25 1 0 5.650455 -0.825314 0.365516 26 1 0 4.389905 -1.939781 -1.465785 27 1 0 2.026141 -1.330289 -1.896062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263390 0.2576378 0.2540346 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8661975784 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8455710710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. 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= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2116 433. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2120 1348. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950497370 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0097 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009778 -0.000011162 -0.000009586 2 6 -0.000008465 0.000021516 0.000003012 3 6 0.000006947 -0.000005921 0.000003343 4 6 0.000001010 0.000008203 -0.000010891 5 6 -0.000016441 -0.000015753 -0.000015182 6 6 0.000032532 0.000004661 -0.000005499 7 6 0.000017414 0.000061732 0.000069505 8 6 -0.000066646 -0.000064525 0.000017460 9 6 0.000020960 0.000016061 0.000007048 10 6 -0.000011816 -0.000003480 -0.000030933 11 6 0.000012883 0.000011293 0.000004055 12 6 0.000002368 -0.000021824 0.000007659 13 6 -0.000006550 0.000005947 -0.000003906 14 6 0.000008998 -0.000007629 -0.000006823 15 8 0.000020118 0.000001112 -0.000035515 16 1 -0.000000946 0.000006435 -0.000000001 17 1 -0.000003211 0.000003092 0.000000266 18 1 -0.000003041 0.000001968 -0.000000997 19 1 -0.000004385 -0.000004617 0.000006068 20 1 -0.000012824 -0.000001142 0.000010211 21 1 -0.000000646 -0.000018938 -0.000026050 22 1 0.000022135 0.000020161 -0.000011868 23 1 -0.000002193 0.000000273 0.000016299 24 1 0.000000672 -0.000006447 0.000000485 25 1 0.000001511 -0.000003196 0.000002742 26 1 0.000002470 -0.000002000 0.000001995 27 1 -0.000003077 0.000004179 0.000007100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069505 RMS 0.000018734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022304 RMS 0.000006879 Search for a local minimum. Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 DE= -5.11D-07 DEPred=-5.24D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 4.70D-03 DXMaxT set to 1.85D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00684 0.01489 0.01516 0.01945 Eigenvalues --- 0.02036 0.02070 0.02081 0.02087 0.02115 Eigenvalues --- 0.02118 0.02126 0.02155 0.02157 0.02162 Eigenvalues --- 0.02165 0.02178 0.02179 0.02197 0.02203 Eigenvalues --- 0.02625 0.03124 0.03966 0.12280 0.13256 Eigenvalues --- 0.14379 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16036 0.16069 Eigenvalues --- 0.16285 0.16833 0.21346 0.22000 0.22000 Eigenvalues --- 0.22018 0.22097 0.22702 0.23477 0.24995 Eigenvalues --- 0.25504 0.29824 0.31579 0.31734 0.33393 Eigenvalues --- 0.34956 0.35029 0.35055 0.35084 0.35150 Eigenvalues --- 0.35180 0.35183 0.35184 0.35191 0.35194 Eigenvalues --- 0.35233 0.35276 0.36465 0.41627 0.41675 Eigenvalues --- 0.41695 0.42129 0.44957 0.45097 0.46064 Eigenvalues --- 0.46112 0.46136 0.46459 0.46853 0.47228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.85768087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07609 -0.06218 -0.02401 0.01398 -0.00388 Iteration 1 RMS(Cart)= 0.00023633 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 -0.00001 0.00000 -0.00003 -0.00003 2.64162 R2 2.63506 0.00001 0.00000 0.00002 0.00002 2.63508 R3 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R4 2.63981 0.00001 0.00000 0.00003 0.00003 2.63984 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63744 0.00000 0.00000 0.00000 0.00000 2.63743 R7 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R8 2.64655 0.00000 0.00001 -0.00001 0.00000 2.64655 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.64802 -0.00001 0.00001 -0.00004 -0.00004 2.64798 R11 2.81358 0.00002 0.00001 0.00005 0.00006 2.81364 R12 2.05131 0.00001 0.00001 0.00001 0.00002 2.05134 R13 2.81332 -0.00002 0.00001 -0.00010 -0.00009 2.81323 R14 2.71761 -0.00002 -0.00003 -0.00007 -0.00010 2.71751 R15 2.06216 0.00001 -0.00001 0.00003 0.00002 2.06218 R16 2.81358 0.00002 0.00001 0.00005 0.00006 2.81364 R17 2.71761 -0.00002 -0.00003 -0.00007 -0.00010 2.71751 R18 2.06216 0.00001 -0.00001 0.00003 0.00002 2.06218 R19 2.64802 -0.00001 0.00001 -0.00004 -0.00004 2.64798 R20 2.64655 0.00000 0.00001 -0.00001 0.00000 2.64655 R21 2.63506 0.00001 0.00000 0.00002 0.00002 2.63508 R22 2.05131 0.00001 0.00001 0.00001 0.00002 2.05134 R23 2.64165 -0.00001 0.00000 -0.00003 -0.00003 2.64162 R24 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R25 2.63981 0.00001 0.00000 0.00003 0.00003 2.63984 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63744 0.00000 0.00000 0.00000 0.00000 2.63743 R28 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R29 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 A1 2.09803 0.00000 0.00000 -0.00001 -0.00001 2.09802 A2 2.09505 0.00000 0.00001 0.00002 0.00003 2.09508 A3 2.09010 0.00000 -0.00001 -0.00001 -0.00002 2.09008 A4 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A5 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A6 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A7 2.09612 0.00000 0.00000 0.00000 0.00000 2.09611 A8 2.09665 0.00000 0.00001 0.00000 0.00001 2.09666 A9 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A10 2.10018 0.00000 0.00002 -0.00002 0.00000 2.10018 A11 2.09470 0.00000 -0.00002 0.00002 0.00000 2.09470 A12 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A13 2.08341 0.00000 -0.00002 0.00002 0.00000 2.08340 A14 2.08990 0.00000 -0.00001 0.00002 0.00001 2.08991 A15 2.10970 -0.00001 0.00003 -0.00004 -0.00001 2.10969 A16 2.09859 0.00000 0.00001 0.00000 0.00001 2.09860 A17 2.10726 -0.00001 -0.00003 -0.00004 -0.00008 2.10718 A18 2.07721 0.00001 0.00002 0.00004 0.00006 2.07727 A19 2.13207 -0.00001 -0.00003 -0.00004 -0.00008 2.13200 A20 2.05207 0.00000 0.00001 0.00000 0.00001 2.05208 A21 2.01994 -0.00002 -0.00002 -0.00014 -0.00017 2.01977 A22 2.02542 0.00002 0.00002 0.00013 0.00015 2.02557 A23 1.99088 0.00002 0.00006 0.00016 0.00022 1.99110 A24 2.13207 -0.00001 -0.00003 -0.00004 -0.00008 2.13200 A25 2.02542 0.00002 0.00002 0.00013 0.00015 2.02557 A26 2.05207 0.00000 0.00001 0.00000 0.00001 2.05208 A27 2.01994 -0.00002 -0.00002 -0.00014 -0.00017 2.01977 A28 1.99088 0.00002 0.00006 0.00016 0.00022 1.99110 A29 2.10970 -0.00001 0.00003 -0.00004 -0.00001 2.10969 A30 2.08990 0.00000 -0.00001 0.00002 0.00001 2.08991 A31 2.08341 0.00000 -0.00002 0.00002 0.00000 2.08340 A32 2.09859 0.00000 0.00001 0.00000 0.00001 2.09860 A33 2.07721 0.00001 0.00002 0.00004 0.00006 2.07727 A34 2.10726 -0.00001 -0.00003 -0.00004 -0.00008 2.10718 A35 2.09803 0.00000 0.00000 -0.00001 -0.00001 2.09802 A36 2.09010 0.00000 -0.00001 -0.00001 -0.00002 2.09008 A37 2.09505 0.00000 0.00001 0.00002 0.00003 2.09508 A38 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A39 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A40 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A41 2.09612 0.00000 0.00000 0.00000 0.00000 2.09611 A42 2.09665 0.00000 0.00001 0.00000 0.00001 2.09666 A43 2.09040 0.00000 0.00000 0.00000 0.00000 2.09040 A44 2.10018 0.00000 0.00002 -0.00002 0.00000 2.10018 A45 2.08831 0.00000 0.00000 0.00000 0.00000 2.08831 A46 2.09470 0.00000 -0.00002 0.00002 0.00000 2.09470 D1 0.00486 0.00000 0.00000 0.00014 0.00014 0.00500 D2 3.14035 0.00000 -0.00005 -0.00001 -0.00006 3.14029 D3 -3.13211 0.00000 0.00002 0.00011 0.00012 -3.13199 D4 0.00337 0.00000 -0.00003 -0.00005 -0.00007 0.00330 D5 -0.00042 0.00000 0.00001 -0.00002 -0.00001 -0.00043 D6 -3.12436 0.00000 0.00002 0.00018 0.00019 -3.12417 D7 3.13657 0.00000 -0.00001 0.00002 0.00001 3.13658 D8 0.01262 0.00000 0.00000 0.00021 0.00021 0.01283 D9 -0.00123 0.00000 0.00001 -0.00019 -0.00018 -0.00141 D10 3.13446 0.00000 0.00000 -0.00016 -0.00015 3.13431 D11 -3.13672 0.00000 0.00005 -0.00003 0.00002 -3.13670 D12 -0.00103 0.00000 0.00004 0.00000 0.00004 -0.00098 D13 -0.00685 0.00000 -0.00002 0.00011 0.00009 -0.00676 D14 3.13497 0.00000 0.00005 -0.00016 -0.00011 3.13486 D15 3.14062 0.00000 -0.00001 0.00008 0.00007 3.14069 D16 -0.00074 0.00000 0.00006 -0.00019 -0.00014 -0.00088 D17 0.01122 0.00000 0.00002 0.00002 0.00004 0.01126 D18 -3.11001 0.00000 0.00020 -0.00012 0.00008 -3.10992 D19 -3.13060 0.00000 -0.00004 0.00029 0.00024 -3.13036 D20 0.03135 0.00001 0.00014 0.00015 0.00029 0.03164 D21 -0.00759 0.00000 -0.00002 -0.00006 -0.00008 -0.00767 D22 3.11666 -0.00001 -0.00003 -0.00025 -0.00028 3.11638 D23 3.11340 0.00000 -0.00020 0.00008 -0.00012 3.11328 D24 -0.04554 -0.00001 -0.00021 -0.00012 -0.00032 -0.04586 D25 2.24412 0.00000 0.00013 -0.00004 0.00009 2.24421 D26 -2.83807 0.00000 0.00012 -0.00005 0.00007 -2.83800 D27 -0.40015 0.00000 0.00020 0.00004 0.00025 -0.39990 D28 -0.87679 0.00000 0.00031 -0.00018 0.00014 -0.87666 D29 0.32421 0.00000 0.00030 -0.00019 0.00011 0.32432 D30 2.76212 0.00000 0.00038 -0.00009 0.00029 2.76241 D31 -2.61820 0.00001 0.00005 0.00005 0.00009 -2.61811 D32 0.02462 0.00000 -0.00003 -0.00011 -0.00014 0.02447 D33 0.02462 0.00000 -0.00003 -0.00011 -0.00014 0.02448 D34 2.66744 -0.00002 -0.00011 -0.00027 -0.00038 2.66706 D35 -0.87680 0.00000 0.00031 -0.00017 0.00014 -0.87666 D36 2.24411 0.00000 0.00013 -0.00004 0.00010 2.24421 D37 0.32420 0.00000 0.00030 -0.00018 0.00012 0.32431 D38 -2.83808 0.00000 0.00012 -0.00004 0.00007 -2.83800 D39 2.76212 0.00000 0.00038 -0.00009 0.00029 2.76241 D40 -0.40016 0.00000 0.00020 0.00005 0.00025 -0.39991 D41 3.11340 0.00000 -0.00020 0.00008 -0.00012 3.11328 D42 -0.04554 -0.00001 -0.00021 -0.00012 -0.00032 -0.04586 D43 -0.00759 0.00000 -0.00002 -0.00006 -0.00008 -0.00767 D44 3.11666 -0.00001 -0.00003 -0.00025 -0.00028 3.11638 D45 -3.11001 0.00000 0.00020 -0.00012 0.00008 -3.10992 D46 0.03136 0.00001 0.00014 0.00015 0.00029 0.03164 D47 0.01122 0.00000 0.00002 0.00002 0.00004 0.01126 D48 -3.13060 0.00000 -0.00004 0.00029 0.00024 -3.13036 D49 -0.00042 0.00000 0.00001 -0.00002 -0.00001 -0.00043 D50 3.13657 0.00000 -0.00001 0.00002 0.00001 3.13658 D51 -3.12436 0.00000 0.00002 0.00018 0.00019 -3.12417 D52 0.01262 0.00000 0.00000 0.00021 0.00021 0.01283 D53 0.00486 0.00000 0.00000 0.00014 0.00014 0.00500 D54 3.14035 0.00000 -0.00005 -0.00001 -0.00006 3.14029 D55 -3.13211 0.00000 0.00002 0.00011 0.00012 -3.13199 D56 0.00337 0.00000 -0.00003 -0.00005 -0.00007 0.00330 D57 -0.00123 0.00000 0.00001 -0.00019 -0.00018 -0.00141 D58 3.13446 0.00000 0.00000 -0.00016 -0.00015 3.13431 D59 -3.13672 0.00000 0.00005 -0.00003 0.00002 -3.13670 D60 -0.00103 0.00000 0.00004 0.00000 0.00004 -0.00098 D61 -0.00685 0.00000 -0.00002 0.00011 0.00009 -0.00676 D62 3.13497 0.00000 0.00005 -0.00016 -0.00011 3.13486 D63 3.14062 0.00000 -0.00001 0.00008 0.00007 3.14069 D64 -0.00074 0.00000 0.00006 -0.00019 -0.00014 -0.00088 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.256894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3969 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R7 R(3,18) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R9 R(4,19) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4889 -DE/DX = 0.0 ! ! R12 R(6,20) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4887 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4381 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0912 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4889 -DE/DX = 0.0 ! ! R17 R(8,15) 1.4381 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0912 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4013 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4005 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0855 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3979 -DE/DX = 0.0 ! ! R24 R(11,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3969 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R28 R(13,26) 1.086 -DE/DX = 0.0 ! ! R29 R(14,27) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2082 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0376 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7537 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7482 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1347 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.1161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0987 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.1294 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7711 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3313 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.0174 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.6513 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3703 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.7422 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.877 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2403 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.737 -DE/DX = 0.0 ! ! A18 A(5,6,20) 119.0151 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1587 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.5749 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.7339 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0481 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.0689 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1586 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0481 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.5749 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7339 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.069 -DE/DX = 0.0 ! ! A29 A(8,9,10) 120.877 -DE/DX = 0.0 ! ! A30 A(8,9,14) 119.7422 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3704 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.2403 -DE/DX = 0.0 ! ! A33 A(9,10,23) 119.0151 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.737 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.2082 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7537 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.0376 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.7482 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1347 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1161 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.0987 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.1293 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7711 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.3313 -DE/DX = 0.0 ! ! A45 A(9,14,27) 119.6513 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.0174 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2784 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9285 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.4569 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.1932 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0239 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -179.0127 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7122 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.7233 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0707 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.5913 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.7209 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.0589 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3925 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 179.6208 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.9442 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.0425 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6429 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.1903 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -179.3704 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 1.7965 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4347 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 178.5715 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.3849 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -2.609 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 128.5786 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -162.6092 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -22.9268 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -50.2366 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 18.5756 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 158.258 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) -150.0118 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) 1.4105 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) 1.4106 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) 152.833 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -50.2371 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 128.5781 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 18.5751 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -162.6097 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 158.2576 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -22.9273 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.3848 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -2.609 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.4347 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 178.5715 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.1902 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 1.7965 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.6428 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -179.3704 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) -0.0239 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) 179.7122 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -179.0128 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.7233 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.2784 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.9285 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.4569 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.1932 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.0707 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.5913 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.7209 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.0589 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) -0.3925 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 179.6207 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) 179.9442 -DE/DX = 0.0 ! ! D64 D(26,13,14,27) -0.0425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544245 -5.687534 -0.182672 2 6 0 2.954303 -6.659666 -1.099697 3 6 0 4.275945 -7.111860 -1.085956 4 6 0 5.183444 -6.593570 -0.160905 5 6 0 4.779132 -5.612528 0.753136 6 6 0 3.451053 -5.165786 0.739208 7 6 0 5.768036 -5.039640 1.707413 8 6 0 5.959279 -3.571583 1.864233 9 6 0 7.269604 -2.979978 2.251312 10 6 0 7.977151 -3.462850 3.360265 11 6 0 9.218935 -2.921597 3.691029 12 6 0 9.766611 -1.893700 2.917981 13 6 0 9.062380 -1.405559 1.814721 14 6 0 7.817426 -1.943498 1.485164 15 8 0 5.257262 -4.340924 2.855905 16 1 0 1.515595 -5.338984 -0.183385 17 1 0 2.246836 -7.066002 -1.816328 18 1 0 4.599477 -7.871691 -1.791205 19 1 0 6.209988 -6.950856 -0.147332 20 1 0 3.138008 -4.422274 1.465513 21 1 0 6.640090 -5.661504 1.916297 22 1 0 5.314179 -2.936502 1.254853 23 1 0 7.536599 -4.250241 3.963801 24 1 0 9.758394 -3.298630 4.554996 25 1 0 10.733213 -1.472276 3.177328 26 1 0 9.479028 -0.602631 1.213804 27 1 0 7.267779 -1.558446 0.630030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397899 0.000000 3 C 2.417315 1.396927 0.000000 4 C 2.790474 2.419663 1.395671 0.000000 5 C 2.424063 2.803478 2.425583 1.400493 0.000000 6 C 1.394413 2.420746 2.792647 2.418666 1.401273 7 C 3.792759 4.292021 3.784619 2.499412 1.488885 8 C 4.508828 5.229821 4.906200 3.719612 2.606289 9 C 5.965246 6.587199 6.096868 4.819637 3.921391 10 C 6.856974 7.439079 6.839816 5.477668 4.652479 11 C 8.198016 8.727533 8.050531 6.678770 5.965248 12 C 8.727531 9.233835 8.567854 7.250775 6.587198 13 C 8.050527 8.567852 7.992857 6.772348 6.096865 14 C 6.678766 7.250773 6.772349 5.592009 4.819634 15 O 4.290312 5.130982 4.917250 3.765768 2.503443 16 H 1.086098 2.157246 3.402537 3.876545 3.406255 17 H 2.158114 1.085900 2.157042 3.404010 3.889377 18 H 3.403219 2.157263 1.085998 2.152321 3.407310 19 H 3.877487 3.404597 2.155797 1.087029 2.156227 20 H 2.161007 3.408808 3.877985 3.397582 2.148830 21 H 4.602423 4.865961 4.087327 2.702838 2.195110 22 H 4.160192 4.997487 4.898054 3.923724 2.774727 23 H 6.647003 7.241670 6.657385 5.295444 4.446102 24 H 8.955239 9.464025 8.741757 7.350273 6.678421 25 H 9.803938 10.281702 9.574801 8.256597 7.646534 26 H 8.711924 9.198479 8.644711 7.498881 6.884789 27 H 6.326265 6.900760 6.537285 5.506588 4.758582 6 7 8 9 10 6 C 0.000000 7 C 2.514307 0.000000 8 C 3.177792 1.488744 0.000000 9 C 4.652477 2.606289 1.488885 0.000000 10 C 5.500499 3.177794 2.514307 1.401273 0.000000 11 C 6.856973 4.508829 3.792759 2.424063 1.394413 12 C 7.439077 5.229820 4.292021 2.803478 2.420746 13 C 6.839811 4.906196 3.784619 2.425583 2.792647 14 C 5.477663 3.719608 2.499412 1.400493 2.418666 15 O 2.902274 1.438099 1.438098 2.503443 2.902273 16 H 2.151087 4.663472 5.202190 6.678419 7.604541 17 H 3.404663 5.377894 6.288063 7.646535 8.521522 18 H 3.878632 4.650416 5.805361 6.884793 7.575235 19 H 3.403550 2.699657 3.940652 4.758587 5.252836 20 H 1.085507 2.712324 2.973588 4.446098 5.284684 21 H 3.435292 1.091250 2.198632 2.774726 2.950737 22 H 2.950734 2.198632 1.091250 2.195110 3.435291 23 H 5.284686 2.973592 2.712323 2.148830 1.085507 24 H 7.604541 5.202192 4.663473 3.406255 2.151087 25 H 8.521519 6.288062 5.377894 3.889377 3.404663 26 H 7.575230 5.805357 4.650416 3.407310 3.878632 27 H 5.252829 3.940647 2.699658 2.156227 3.403550 11 12 13 14 15 11 C 0.000000 12 C 1.397899 0.000000 13 C 2.417315 1.396927 0.000000 14 C 2.790474 2.419663 1.395671 0.000000 15 O 4.290311 5.130982 4.917250 3.765769 0.000000 16 H 8.955238 9.464022 8.741752 7.350269 4.922751 17 H 9.803940 10.281703 9.574799 8.256595 6.190193 18 H 8.711929 9.198482 8.644713 7.498883 5.873213 19 H 6.326271 6.900763 6.537286 5.506589 4.091316 20 H 6.647001 7.241666 6.657379 5.295438 2.535951 21 H 4.160193 4.997484 4.898048 3.923718 2.130494 22 H 4.602422 4.865961 4.087328 2.702840 2.130494 23 H 2.161007 3.408808 3.877985 3.397582 2.535948 24 H 1.086098 2.157246 3.402537 3.876546 4.922750 25 H 2.158114 1.085900 2.157042 3.404010 6.190193 26 H 3.403218 2.157263 1.085998 2.152321 5.873214 27 H 3.877487 3.404597 2.155797 1.087029 4.091318 16 17 18 19 20 16 H 0.000000 17 H 2.486727 0.000000 18 H 4.302327 2.486903 0.000000 19 H 4.963543 4.301788 2.478709 0.000000 20 H 2.488262 4.307432 4.963927 4.293257 0.000000 21 H 5.547354 5.933447 4.774369 2.471029 3.742121 22 H 4.719077 5.991120 5.843403 4.345530 2.643410 23 H 7.391684 8.325863 7.406866 5.094569 5.061486 24 H 9.724146 10.545632 9.370249 6.931221 7.391683 25 H 10.545629 11.324530 10.161768 7.843963 8.325859 26 H 9.370243 10.161766 9.256313 7.269063 7.406860 27 H 6.931215 7.843961 7.269063 5.549892 5.094561 21 22 23 24 25 21 H 0.000000 22 H 3.101803 0.000000 23 H 2.643419 3.742119 0.000000 24 H 4.719080 5.547353 2.488262 0.000000 25 H 5.991117 5.933447 4.307432 2.486727 0.000000 26 H 5.843395 4.774370 4.963927 4.302327 2.486903 27 H 4.345522 2.471032 4.293257 4.963543 4.301788 26 27 26 H 0.000000 27 H 2.478709 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.984268 0.409282 -0.963053 2 6 0 -4.613431 -0.562402 -0.179403 3 6 0 -3.905224 -1.188806 0.848929 4 6 0 -2.574131 -0.846434 1.091561 5 6 0 -1.937214 0.119568 0.302537 6 6 0 -2.653122 0.749137 -0.724441 7 6 0 -0.505151 0.445672 0.546727 8 6 0 0.505151 0.445673 -0.546730 9 6 0 1.937214 0.119568 -0.302538 10 6 0 2.653124 0.749144 0.724434 11 6 0 3.984270 0.409288 0.963048 12 6 0 4.613430 -0.562403 0.179405 13 6 0 3.905222 -1.188813 -0.848922 14 6 0 2.574129 -0.846441 -1.091555 15 8 0 0.000000 1.676135 -0.000001 16 1 0 -4.533089 0.905598 -1.758084 17 1 0 -5.650455 -0.825313 -0.365513 18 1 0 -4.389909 -1.939768 1.465798 19 1 0 -2.026145 -1.330277 1.896072 20 1 0 -2.160889 1.513712 -1.317280 21 1 0 -0.130396 0.215412 1.545409 22 1 0 0.130397 0.215412 -1.545411 23 1 0 2.160893 1.513723 1.317268 24 1 0 4.533093 0.905609 1.758075 25 1 0 5.650455 -0.825314 0.365516 26 1 0 4.389905 -1.939781 -1.465785 27 1 0 2.026141 -1.330289 -1.896062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263390 0.2576378 0.2540346 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17030 -10.25037 -10.25008 -10.20190 -10.20190 Alpha occ. eigenvalues -- -10.19406 -10.19406 -10.19328 -10.19328 -10.19307 Alpha occ. eigenvalues -- -10.19307 -10.19202 -10.19202 -10.19125 -10.19125 Alpha occ. eigenvalues -- -1.07992 -0.85812 -0.85658 -0.76550 -0.76533 Alpha occ. eigenvalues -- -0.74705 -0.74630 -0.67600 -0.65174 -0.61181 Alpha occ. eigenvalues -- -0.60549 -0.58690 -0.57604 -0.53003 -0.52105 Alpha occ. eigenvalues -- -0.48310 -0.47787 -0.45590 -0.45492 -0.43850 Alpha occ. eigenvalues -- -0.43660 -0.42084 -0.42076 -0.39814 -0.39716 Alpha occ. eigenvalues -- -0.38229 -0.36923 -0.35455 -0.34654 -0.34241 Alpha occ. eigenvalues -- -0.34227 -0.32810 -0.28670 -0.25630 -0.25448 Alpha occ. eigenvalues -- -0.25262 -0.23321 Alpha virt. eigenvalues -- -0.02361 -0.00581 -0.00503 0.00168 0.09829 Alpha virt. eigenvalues -- 0.10020 0.11065 0.11494 0.11630 0.13790 Alpha virt. eigenvalues -- 0.14995 0.16073 0.16258 0.16474 0.16945 Alpha virt. eigenvalues -- 0.17220 0.19081 0.19674 0.20892 0.21682 Alpha virt. eigenvalues -- 0.25111 0.26267 0.27366 0.30148 0.30267 Alpha virt. eigenvalues -- 0.31829 0.32369 0.33632 0.33644 0.36117 Alpha virt. eigenvalues -- 0.37413 0.45029 0.46928 0.49892 0.51726 Alpha virt. eigenvalues -- 0.53126 0.53206 0.53604 0.53990 0.54776 Alpha virt. eigenvalues -- 0.55554 0.56792 0.57927 0.58100 0.58826 Alpha virt. eigenvalues -- 0.59155 0.59178 0.59678 0.59897 0.60906 Alpha virt. eigenvalues -- 0.61044 0.61085 0.61635 0.61982 0.62938 Alpha virt. eigenvalues -- 0.64717 0.64771 0.65351 0.66266 0.67500 Alpha virt. eigenvalues -- 0.71037 0.75111 0.76395 0.80869 0.80875 Alpha virt. eigenvalues -- 0.81391 0.81522 0.81933 0.82103 0.82188 Alpha virt. eigenvalues -- 0.83503 0.84192 0.86578 0.86895 0.88059 Alpha virt. eigenvalues -- 0.88715 0.89201 0.90727 0.91627 0.93300 Alpha virt. eigenvalues -- 0.94537 0.94876 0.96214 0.98191 0.99360 Alpha virt. eigenvalues -- 1.01751 1.07012 1.08539 1.08910 1.09510 Alpha virt. eigenvalues -- 1.12189 1.14576 1.15662 1.16100 1.19378 Alpha virt. eigenvalues -- 1.20418 1.24053 1.25906 1.27364 1.27438 Alpha virt. eigenvalues -- 1.32691 1.34087 1.36471 1.39918 1.39941 Alpha virt. eigenvalues -- 1.40446 1.40990 1.41590 1.41748 1.42280 Alpha virt. eigenvalues -- 1.43393 1.44003 1.46528 1.46739 1.51493 Alpha virt. eigenvalues -- 1.53509 1.54541 1.63693 1.71262 1.71781 Alpha virt. eigenvalues -- 1.74911 1.75896 1.77539 1.79049 1.80519 Alpha virt. eigenvalues -- 1.84845 1.86730 1.87495 1.87770 1.89357 Alpha virt. eigenvalues -- 1.89668 1.92336 1.92551 1.94241 1.94645 Alpha virt. eigenvalues -- 1.96340 1.96956 1.97036 1.99251 1.99619 Alpha virt. eigenvalues -- 2.00530 2.02077 2.03527 2.06681 2.07509 Alpha virt. eigenvalues -- 2.07665 2.08586 2.14336 2.16161 2.19412 Alpha virt. eigenvalues -- 2.21955 2.25923 2.26534 2.28125 2.29645 Alpha virt. eigenvalues -- 2.30741 2.31227 2.31406 2.35312 2.36686 Alpha virt. eigenvalues -- 2.37541 2.38101 2.38178 2.40885 2.40998 Alpha virt. eigenvalues -- 2.41984 2.42022 2.43839 2.44416 2.44693 Alpha virt. eigenvalues -- 2.48346 2.49262 2.49676 2.50529 2.51934 Alpha virt. eigenvalues -- 2.51959 2.55180 2.57570 2.59634 2.59826 Alpha virt. eigenvalues -- 2.60249 2.62602 2.64961 2.65789 2.65911 Alpha virt. eigenvalues -- 2.68124 2.68891 2.74289 2.75793 2.76533 Alpha virt. eigenvalues -- 2.77682 2.78602 2.80471 2.84845 2.90327 Alpha virt. eigenvalues -- 2.92143 2.94436 2.99215 3.02694 3.05300 Alpha virt. eigenvalues -- 3.05443 3.06384 3.19153 3.19635 3.23804 Alpha virt. eigenvalues -- 3.23877 3.24861 3.25102 3.31616 3.32813 Alpha virt. eigenvalues -- 3.40495 3.42060 3.45343 3.47354 3.51004 Alpha virt. eigenvalues -- 3.51247 3.89445 3.89976 3.97750 4.12991 Alpha virt. eigenvalues -- 4.13076 4.15505 4.15674 4.16617 4.16927 Alpha virt. eigenvalues -- 4.33156 4.38996 4.43455 4.43660 4.52569 Alpha virt. eigenvalues -- 4.57886 4.84156 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845150 0.541018 -0.030166 -0.044295 -0.021835 0.508738 2 C 0.541018 4.825137 0.544587 -0.042264 -0.033708 -0.040920 3 C -0.030166 0.544587 4.843371 0.506354 -0.013829 -0.043271 4 C -0.044295 -0.042264 0.506354 4.959370 0.510148 -0.050519 5 C -0.021835 -0.033708 -0.013829 0.510148 4.728089 0.522612 6 C 0.508738 -0.040920 -0.043271 -0.050519 0.522612 4.951290 7 C 0.006231 0.000391 0.006146 -0.052545 0.347943 -0.047604 8 C -0.000049 0.000019 -0.000167 0.002184 -0.027751 -0.007939 9 C 0.000003 0.000000 -0.000002 0.000021 0.001275 0.000461 10 C 0.000000 0.000000 0.000000 -0.000010 0.000461 -0.000012 11 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000021 -0.000010 15 O 0.000501 -0.000001 -0.000065 0.002084 -0.023976 -0.002290 16 H 0.370688 -0.040712 0.004377 0.000942 0.003504 -0.037765 17 H -0.040862 0.372521 -0.040703 0.004759 0.000615 0.004634 18 H 0.004479 -0.040423 0.369644 -0.036041 0.003209 0.000829 19 H 0.000306 0.004693 -0.042165 0.372288 -0.047440 0.005837 20 H -0.040680 0.004596 0.000120 0.006853 -0.041105 0.364911 21 H -0.000123 0.000008 -0.000020 -0.005601 -0.040712 0.005940 22 H -0.000310 -0.000003 -0.000002 -0.000234 0.000352 0.003820 23 H 0.000000 0.000000 0.000000 -0.000006 0.000100 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000018 -0.000003 7 8 9 10 11 12 1 C 0.006231 -0.000049 0.000003 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006146 -0.000167 -0.000002 0.000000 0.000000 0.000000 4 C -0.052545 0.002184 0.000021 -0.000010 0.000000 0.000000 5 C 0.347943 -0.027751 0.001275 0.000461 0.000003 0.000000 6 C -0.047604 -0.007939 0.000461 -0.000012 0.000000 0.000000 7 C 5.017503 0.258726 -0.027751 -0.007939 -0.000049 0.000019 8 C 0.258726 5.017503 0.347943 -0.047604 0.006231 0.000391 9 C -0.027751 0.347943 4.728090 0.522612 -0.021835 -0.033708 10 C -0.007939 -0.047604 0.522612 4.951290 0.508738 -0.040920 11 C -0.000049 0.006231 -0.021835 0.508738 4.845150 0.541018 12 C 0.000019 0.000391 -0.033708 -0.040920 0.541018 4.825138 13 C -0.000167 0.006146 -0.013829 -0.043271 -0.030166 0.544587 14 C 0.002184 -0.052546 0.510148 -0.050518 -0.044295 -0.042264 15 O 0.117237 0.117236 -0.023976 -0.002290 0.000501 -0.000001 16 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.008555 0.000203 0.000018 -0.000003 0.000000 0.000000 20 H -0.016601 0.001668 0.000100 -0.000001 0.000000 0.000000 21 H 0.373262 -0.030816 0.000352 0.003820 -0.000310 -0.000003 22 H -0.030815 0.373262 -0.040712 0.005940 -0.000123 0.000008 23 H 0.001668 -0.016601 -0.041105 0.364911 -0.040680 0.004596 24 H 0.000002 -0.000187 0.003504 -0.037765 0.370688 -0.040712 25 H 0.000000 0.000006 0.000615 0.004634 -0.040862 0.372521 26 H 0.000001 -0.000167 0.003209 0.000829 0.004479 -0.040423 27 H 0.000203 -0.008555 -0.047440 0.005837 0.000306 0.004693 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000501 0.370688 -0.040862 0.004479 2 C 0.000000 0.000000 -0.000001 -0.040712 0.372521 -0.040423 3 C 0.000000 0.000000 -0.000065 0.004377 -0.040703 0.369644 4 C 0.000000 -0.000001 0.002084 0.000942 0.004759 -0.036041 5 C -0.000002 0.000021 -0.023976 0.003504 0.000615 0.003209 6 C 0.000000 -0.000010 -0.002290 -0.037765 0.004634 0.000829 7 C -0.000167 0.002184 0.117237 -0.000187 0.000006 -0.000167 8 C 0.006146 -0.052546 0.117236 0.000002 0.000000 0.000001 9 C -0.013829 0.510148 -0.023976 0.000000 0.000000 0.000000 10 C -0.043271 -0.050518 -0.002290 0.000000 0.000000 0.000000 11 C -0.030166 -0.044295 0.000501 0.000000 0.000000 0.000000 12 C 0.544587 -0.042264 -0.000001 0.000000 0.000000 0.000000 13 C 4.843371 0.506354 -0.000065 0.000000 0.000000 0.000000 14 C 0.506354 4.959370 0.002084 0.000000 0.000000 0.000000 15 O -0.000065 0.002084 8.342247 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000002 0.609015 -0.005782 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005782 0.611028 -0.005770 18 H 0.000000 0.000000 0.000000 -0.000180 -0.005770 0.608316 19 H 0.000000 -0.000001 0.000031 0.000017 -0.000171 -0.005588 20 H 0.000000 -0.000006 0.013529 -0.005231 -0.000161 0.000016 21 H -0.000002 -0.000234 -0.032416 0.000002 0.000000 -0.000004 22 H -0.000020 -0.005601 -0.032416 0.000001 0.000000 0.000000 23 H 0.000120 0.006853 0.013529 0.000000 0.000000 0.000000 24 H 0.004377 0.000942 0.000002 0.000000 0.000000 0.000000 25 H -0.040703 0.004759 0.000000 0.000000 0.000000 0.000000 26 H 0.369644 -0.036041 0.000000 0.000000 0.000000 0.000000 27 H -0.042165 0.372288 0.000031 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000306 -0.040680 -0.000123 -0.000310 0.000000 0.000000 2 C 0.004693 0.004596 0.000008 -0.000003 0.000000 0.000000 3 C -0.042165 0.000120 -0.000020 -0.000002 0.000000 0.000000 4 C 0.372288 0.006853 -0.005601 -0.000234 -0.000006 0.000000 5 C -0.047440 -0.041105 -0.040712 0.000352 0.000100 0.000000 6 C 0.005837 0.364911 0.005940 0.003820 -0.000001 0.000000 7 C -0.008555 -0.016601 0.373262 -0.030815 0.001668 0.000002 8 C 0.000203 0.001668 -0.030816 0.373262 -0.016601 -0.000187 9 C 0.000018 0.000100 0.000352 -0.040712 -0.041105 0.003504 10 C -0.000003 -0.000001 0.003820 0.005940 0.364911 -0.037765 11 C 0.000000 0.000000 -0.000310 -0.000123 -0.040680 0.370688 12 C 0.000000 0.000000 -0.000003 0.000008 0.004596 -0.040712 13 C 0.000000 0.000000 -0.000002 -0.000020 0.000120 0.004377 14 C -0.000001 -0.000006 -0.000234 -0.005601 0.006853 0.000942 15 O 0.000031 0.013529 -0.032416 -0.032416 0.013529 0.000002 16 H 0.000017 -0.005231 0.000002 0.000001 0.000000 0.000000 17 H -0.000171 -0.000161 0.000000 0.000000 0.000000 0.000000 18 H -0.005588 0.000016 -0.000004 0.000000 0.000000 0.000000 19 H 0.615766 -0.000147 0.005806 -0.000008 -0.000001 0.000000 20 H -0.000147 0.605948 0.000302 -0.000376 -0.000002 0.000000 21 H 0.005806 0.000302 0.604249 0.002080 -0.000376 0.000001 22 H -0.000008 -0.000376 0.002080 0.604249 0.000302 0.000002 23 H -0.000001 -0.000002 -0.000376 0.000302 0.605948 -0.005231 24 H 0.000000 0.000000 0.000001 0.000002 -0.005231 0.609015 25 H 0.000000 0.000000 0.000000 0.000000 -0.000161 -0.005782 26 H 0.000000 0.000000 0.000000 -0.000004 0.000016 -0.000180 27 H 0.000000 -0.000001 -0.000008 0.005806 -0.000147 0.000017 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000018 6 C 0.000000 0.000000 -0.000003 7 C 0.000000 0.000001 0.000203 8 C 0.000006 -0.000167 -0.008555 9 C 0.000615 0.003209 -0.047440 10 C 0.004634 0.000829 0.005837 11 C -0.040862 0.004479 0.000306 12 C 0.372521 -0.040423 0.004693 13 C -0.040703 0.369644 -0.042165 14 C 0.004759 -0.036041 0.372288 15 O 0.000000 0.000000 0.000031 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 -0.000008 22 H 0.000000 -0.000004 0.005806 23 H -0.000161 0.000016 -0.000147 24 H -0.005782 -0.000180 0.000017 25 H 0.611028 -0.005770 -0.000171 26 H -0.005770 0.608316 -0.005588 27 H -0.000171 -0.005588 0.615766 Mulliken charges: 1 1 C -0.098793 2 C -0.094939 3 C -0.104209 4 C -0.133486 5 C 0.132009 6 C -0.138738 7 C 0.060858 8 C 0.060858 9 C 0.132008 10 C -0.138738 11 C -0.098793 12 C -0.094939 13 C -0.104209 14 C -0.133486 15 O -0.491516 16 H 0.101307 17 H 0.099888 18 H 0.101677 19 H 0.099115 20 H 0.106268 21 H 0.114801 22 H 0.114801 23 H 0.106268 24 H 0.101307 25 H 0.099888 26 H 0.101677 27 H 0.099115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002514 2 C 0.004949 3 C -0.002532 4 C -0.034371 5 C 0.132009 6 C -0.032470 7 C 0.175659 8 C 0.175660 9 C 0.132008 10 C -0.032470 11 C 0.002514 12 C 0.004949 13 C -0.002532 14 C -0.034371 15 O -0.491516 Electronic spatial extent (au): = 4308.3204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1664 Z= 0.0000 Tot= 2.1664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2291 YY= -89.3119 ZZ= -80.8952 XY= 0.0000 XZ= 2.3412 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2496 YY= -7.8332 ZZ= 0.5835 XY= 0.0000 XZ= 2.3412 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.9711 ZZZ= 0.0000 XYY= 0.0002 XXY= -20.2574 XXZ= 0.0001 XZZ= -0.0002 YZZ= 1.3161 YYZ= 0.0000 XYZ= 22.3211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.2189 YYYY= -482.6025 ZZZZ= -419.8065 XXXY= 0.0003 XXXZ= 106.4175 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 7.5792 ZZZY= -0.0002 XXYY= -896.3855 XXZZ= -886.4814 YYZZ= -132.4192 XXYZ= 0.0000 YYXZ= -16.0906 ZZXY= 0.0001 N-N= 8.618455710710D+02 E-N=-3.152874103867D+03 KE= 6.100345055653D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C14H12O1\SCAN-USER-1\16-Ma r-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq N MR EmpiricalDispersion=GD3\\ss stilbene jq411 nmr\\0,1\C,2.544244642,- 5.6875343939,-0.1826720378\C,2.954302611,-6.6596664939,-1.0996968632\C ,4.2759449133,-7.1118598478,-1.0859564139\C,5.1834436096,-6.5935697048 ,-0.1609051978\C,4.7791318396,-5.6125282095,0.7531357402\C,3.451053411 1,-5.1657858114,0.7392082457\C,5.7680356635,-5.0396398457,1.707413073\ C,5.9592792723,-3.5715828552,1.8642332396\C,7.269604293,-2.9799782351, 2.2513120249\C,7.9771509944,-3.4628504919,3.3602650127\C,9.2189348262, -2.9215969299,3.691028958\C,9.7666107265,-1.8937004058,2.9179814863\C, 9.0623798933,-1.4055589246,1.8147212453\C,7.8174255963,-1.9434983922,1 .4851639811\O,5.2572622292,-4.3409235916,2.8559052075\H,1.5155948338,- 5.3389841521,-0.1833845366\H,2.2468358,-7.0660022387,-1.8163282268\H,4 .5994773154,-7.8716905086,-1.7912046965\H,6.2099883445,-6.9508556891,- 0.1473324623\H,3.1380082854,-4.4222744469,1.4655132049\H,6.640089753,- 5.6615037344,1.9162973625\H,5.314178819,-2.9365021426,1.2548534788\H,7 .5365988895,-4.2502408687,3.96380083\H,9.7583936774,-3.2986299591,4.55 49956631\H,10.7332125798,-1.4722756409,3.1773278934\H,9.479028419,-0.6 026309828,1.2138038462\H,7.2677787619,-1.5584455028,0.6300299417\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-615.9504974\RMSD=8.491e-09\RMSF=1.8 73e-05\Dipole=0.4200397,0.0244593,-0.7412304\Quadrupole=2.7041978,0.32 60227,-3.0302205,1.2907335,4.8752293,0.9343745\PG=C01 [X(C14H12O1)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 1 hours 9 minutes 35.5 seconds. File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 16:08:10 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=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; Structure from the checkpoint file: "chk.chk" --------------------- ss stilbene jq411 nmr --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.544244642,-5.6875343939,-0.1826720378 C,0,2.954302611,-6.6596664939,-1.0996968632 C,0,4.2759449133,-7.1118598478,-1.0859564139 C,0,5.1834436096,-6.5935697048,-0.1609051978 C,0,4.7791318396,-5.6125282095,0.7531357402 C,0,3.4510534111,-5.1657858114,0.7392082457 C,0,5.7680356635,-5.0396398457,1.707413073 C,0,5.9592792723,-3.5715828552,1.8642332396 C,0,7.269604293,-2.9799782351,2.2513120249 C,0,7.9771509944,-3.4628504919,3.3602650127 C,0,9.2189348262,-2.9215969299,3.691028958 C,0,9.7666107265,-1.8937004058,2.9179814863 C,0,9.0623798933,-1.4055589246,1.8147212453 C,0,7.8174255963,-1.9434983922,1.4851639811 O,0,5.2572622292,-4.3409235916,2.8559052075 H,0,1.5155948338,-5.3389841521,-0.1833845366 H,0,2.2468358,-7.0660022387,-1.8163282268 H,0,4.5994773154,-7.8716905086,-1.7912046965 H,0,6.2099883445,-6.9508556891,-0.1473324623 H,0,3.1380082854,-4.4222744469,1.4655132049 H,0,6.640089753,-5.6615037344,1.9162973625 H,0,5.314178819,-2.9365021426,1.2548534788 H,0,7.5365988895,-4.2502408687,3.96380083 H,0,9.7583936774,-3.2986299591,4.5549956631 H,0,10.7332125798,-1.4722756409,3.1773278934 H,0,9.479028419,-0.6026309828,1.2138038462 H,0,7.2677787619,-1.5584455028,0.6300299417 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3969 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3957 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.086 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4005 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4013 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4889 calculate D2E/DX2 analytically ! ! R12 R(6,20) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4887 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.4381 calculate D2E/DX2 analytically ! ! R15 R(7,21) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4889 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.4381 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0912 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4013 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4005 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R22 R(10,23) 1.0855 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.3979 calculate D2E/DX2 analytically ! ! R24 R(11,24) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.3969 calculate D2E/DX2 analytically ! ! R26 R(12,25) 1.0859 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.3957 calculate D2E/DX2 analytically ! ! R28 R(13,26) 1.086 calculate D2E/DX2 analytically ! ! R29 R(14,27) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2082 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0376 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7537 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7482 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1347 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 120.1161 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0987 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 120.1294 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 119.7711 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3313 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 120.0174 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.6513 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3703 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 119.7422 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 120.877 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2403 calculate D2E/DX2 analytically ! ! A17 A(1,6,20) 120.737 calculate D2E/DX2 analytically ! ! A18 A(5,6,20) 119.0151 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.1587 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 117.5749 calculate D2E/DX2 analytically ! ! A21 A(5,7,21) 115.7339 calculate D2E/DX2 analytically ! ! A22 A(8,7,21) 116.0481 calculate D2E/DX2 analytically ! ! A23 A(15,7,21) 114.0689 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 122.1586 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 116.0481 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 117.5749 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 115.7339 calculate D2E/DX2 analytically ! ! A28 A(15,8,22) 114.069 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 120.877 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 119.7422 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 119.3704 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 120.2403 calculate D2E/DX2 analytically ! ! A33 A(9,10,23) 119.0151 calculate D2E/DX2 analytically ! ! A34 A(11,10,23) 120.737 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 120.2082 calculate D2E/DX2 analytically ! ! A36 A(10,11,24) 119.7537 calculate D2E/DX2 analytically ! ! A37 A(12,11,24) 120.0376 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 119.7482 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 120.1347 calculate D2E/DX2 analytically ! ! A40 A(13,12,25) 120.1161 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 120.0987 calculate D2E/DX2 analytically ! ! A42 A(12,13,26) 120.1293 calculate D2E/DX2 analytically ! ! A43 A(14,13,26) 119.7711 calculate D2E/DX2 analytically ! ! A44 A(9,14,13) 120.3313 calculate D2E/DX2 analytically ! ! A45 A(9,14,27) 119.6513 calculate D2E/DX2 analytically ! ! A46 A(13,14,27) 120.0174 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2784 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.9285 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.4569 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) 0.1932 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0239 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,20) -179.0127 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.7122 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,20) 0.7233 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0707 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.5913 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -179.7209 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,18) -0.0589 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3925 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 179.6208 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) 179.9442 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,19) -0.0425 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.6429 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -178.1903 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) -179.3704 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,7) 1.7965 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.4347 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,20) 178.5715 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.3849 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,20) -2.609 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 128.5786 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,15) -162.6092 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,21) -22.9268 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) -50.2366 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,15) 18.5756 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,21) 158.258 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,9) -150.0118 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,22) 1.4105 calculate D2E/DX2 analytically ! ! D33 D(21,7,8,9) 1.4106 calculate D2E/DX2 analytically ! ! D34 D(21,7,8,22) 152.833 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -50.2371 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,14) 128.5781 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,10) 18.5751 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,14) -162.6097 calculate D2E/DX2 analytically ! ! D39 D(22,8,9,10) 158.2576 calculate D2E/DX2 analytically ! ! D40 D(22,8,9,14) -22.9273 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,11) 178.3848 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,23) -2.609 calculate D2E/DX2 analytically ! ! D43 D(14,9,10,11) -0.4347 calculate D2E/DX2 analytically ! ! D44 D(14,9,10,23) 178.5715 calculate D2E/DX2 analytically ! ! D45 D(8,9,14,13) -178.1902 calculate D2E/DX2 analytically ! ! D46 D(8,9,14,27) 1.7965 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,13) 0.6428 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,27) -179.3704 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,12) -0.0239 calculate D2E/DX2 analytically ! ! D50 D(9,10,11,24) 179.7122 calculate D2E/DX2 analytically ! ! D51 D(23,10,11,12) -179.0128 calculate D2E/DX2 analytically ! ! D52 D(23,10,11,24) 0.7233 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,13) 0.2784 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,25) 179.9285 calculate D2E/DX2 analytically ! ! D55 D(24,11,12,13) -179.4569 calculate D2E/DX2 analytically ! ! D56 D(24,11,12,25) 0.1932 calculate D2E/DX2 analytically ! ! D57 D(11,12,13,14) -0.0707 calculate D2E/DX2 analytically ! ! D58 D(11,12,13,26) 179.5913 calculate D2E/DX2 analytically ! ! D59 D(25,12,13,14) -179.7209 calculate D2E/DX2 analytically ! ! D60 D(25,12,13,26) -0.0589 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,9) -0.3925 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,27) 179.6207 calculate D2E/DX2 analytically ! ! D63 D(26,13,14,9) 179.9442 calculate D2E/DX2 analytically ! ! D64 D(26,13,14,27) -0.0425 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 2.544245 -5.687534 -0.182672 2 6 0 2.954303 -6.659666 -1.099697 3 6 0 4.275945 -7.111860 -1.085956 4 6 0 5.183444 -6.593570 -0.160905 5 6 0 4.779132 -5.612528 0.753136 6 6 0 3.451053 -5.165786 0.739208 7 6 0 5.768036 -5.039640 1.707413 8 6 0 5.959279 -3.571583 1.864233 9 6 0 7.269604 -2.979978 2.251312 10 6 0 7.977151 -3.462850 3.360265 11 6 0 9.218935 -2.921597 3.691029 12 6 0 9.766611 -1.893700 2.917981 13 6 0 9.062380 -1.405559 1.814721 14 6 0 7.817426 -1.943498 1.485164 15 8 0 5.257262 -4.340924 2.855905 16 1 0 1.515595 -5.338984 -0.183385 17 1 0 2.246836 -7.066002 -1.816328 18 1 0 4.599477 -7.871691 -1.791205 19 1 0 6.209988 -6.950856 -0.147332 20 1 0 3.138008 -4.422274 1.465513 21 1 0 6.640090 -5.661504 1.916297 22 1 0 5.314179 -2.936502 1.254853 23 1 0 7.536599 -4.250241 3.963801 24 1 0 9.758394 -3.298630 4.554996 25 1 0 10.733213 -1.472276 3.177328 26 1 0 9.479028 -0.602631 1.213804 27 1 0 7.267779 -1.558446 0.630030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397899 0.000000 3 C 2.417315 1.396927 0.000000 4 C 2.790474 2.419663 1.395671 0.000000 5 C 2.424063 2.803478 2.425583 1.400493 0.000000 6 C 1.394413 2.420746 2.792647 2.418666 1.401273 7 C 3.792759 4.292021 3.784619 2.499412 1.488885 8 C 4.508828 5.229821 4.906200 3.719612 2.606289 9 C 5.965246 6.587199 6.096868 4.819637 3.921391 10 C 6.856974 7.439079 6.839816 5.477668 4.652479 11 C 8.198016 8.727533 8.050531 6.678770 5.965248 12 C 8.727531 9.233835 8.567854 7.250775 6.587198 13 C 8.050527 8.567852 7.992857 6.772348 6.096865 14 C 6.678766 7.250773 6.772349 5.592009 4.819634 15 O 4.290312 5.130982 4.917250 3.765768 2.503443 16 H 1.086098 2.157246 3.402537 3.876545 3.406255 17 H 2.158114 1.085900 2.157042 3.404010 3.889377 18 H 3.403219 2.157263 1.085998 2.152321 3.407310 19 H 3.877487 3.404597 2.155797 1.087029 2.156227 20 H 2.161007 3.408808 3.877985 3.397582 2.148830 21 H 4.602423 4.865961 4.087327 2.702838 2.195110 22 H 4.160192 4.997487 4.898054 3.923724 2.774727 23 H 6.647003 7.241670 6.657385 5.295444 4.446102 24 H 8.955239 9.464025 8.741757 7.350273 6.678421 25 H 9.803938 10.281702 9.574801 8.256597 7.646534 26 H 8.711924 9.198479 8.644711 7.498881 6.884789 27 H 6.326265 6.900760 6.537285 5.506588 4.758582 6 7 8 9 10 6 C 0.000000 7 C 2.514307 0.000000 8 C 3.177792 1.488744 0.000000 9 C 4.652477 2.606289 1.488885 0.000000 10 C 5.500499 3.177794 2.514307 1.401273 0.000000 11 C 6.856973 4.508829 3.792759 2.424063 1.394413 12 C 7.439077 5.229820 4.292021 2.803478 2.420746 13 C 6.839811 4.906196 3.784619 2.425583 2.792647 14 C 5.477663 3.719608 2.499412 1.400493 2.418666 15 O 2.902274 1.438099 1.438098 2.503443 2.902273 16 H 2.151087 4.663472 5.202190 6.678419 7.604541 17 H 3.404663 5.377894 6.288063 7.646535 8.521522 18 H 3.878632 4.650416 5.805361 6.884793 7.575235 19 H 3.403550 2.699657 3.940652 4.758587 5.252836 20 H 1.085507 2.712324 2.973588 4.446098 5.284684 21 H 3.435292 1.091250 2.198632 2.774726 2.950737 22 H 2.950734 2.198632 1.091250 2.195110 3.435291 23 H 5.284686 2.973592 2.712323 2.148830 1.085507 24 H 7.604541 5.202192 4.663473 3.406255 2.151087 25 H 8.521519 6.288062 5.377894 3.889377 3.404663 26 H 7.575230 5.805357 4.650416 3.407310 3.878632 27 H 5.252829 3.940647 2.699658 2.156227 3.403550 11 12 13 14 15 11 C 0.000000 12 C 1.397899 0.000000 13 C 2.417315 1.396927 0.000000 14 C 2.790474 2.419663 1.395671 0.000000 15 O 4.290311 5.130982 4.917250 3.765769 0.000000 16 H 8.955238 9.464022 8.741752 7.350269 4.922751 17 H 9.803940 10.281703 9.574799 8.256595 6.190193 18 H 8.711929 9.198482 8.644713 7.498883 5.873213 19 H 6.326271 6.900763 6.537286 5.506589 4.091316 20 H 6.647001 7.241666 6.657379 5.295438 2.535951 21 H 4.160193 4.997484 4.898048 3.923718 2.130494 22 H 4.602422 4.865961 4.087328 2.702840 2.130494 23 H 2.161007 3.408808 3.877985 3.397582 2.535948 24 H 1.086098 2.157246 3.402537 3.876546 4.922750 25 H 2.158114 1.085900 2.157042 3.404010 6.190193 26 H 3.403218 2.157263 1.085998 2.152321 5.873214 27 H 3.877487 3.404597 2.155797 1.087029 4.091318 16 17 18 19 20 16 H 0.000000 17 H 2.486727 0.000000 18 H 4.302327 2.486903 0.000000 19 H 4.963543 4.301788 2.478709 0.000000 20 H 2.488262 4.307432 4.963927 4.293257 0.000000 21 H 5.547354 5.933447 4.774369 2.471029 3.742121 22 H 4.719077 5.991120 5.843403 4.345530 2.643410 23 H 7.391684 8.325863 7.406866 5.094569 5.061486 24 H 9.724146 10.545632 9.370249 6.931221 7.391683 25 H 10.545629 11.324530 10.161768 7.843963 8.325859 26 H 9.370243 10.161766 9.256313 7.269063 7.406860 27 H 6.931215 7.843961 7.269063 5.549892 5.094561 21 22 23 24 25 21 H 0.000000 22 H 3.101803 0.000000 23 H 2.643419 3.742119 0.000000 24 H 4.719080 5.547353 2.488262 0.000000 25 H 5.991117 5.933447 4.307432 2.486727 0.000000 26 H 5.843395 4.774370 4.963927 4.302327 2.486903 27 H 4.345522 2.471032 4.293257 4.963543 4.301788 26 27 26 H 0.000000 27 H 2.478709 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.984268 0.409282 -0.963053 2 6 0 -4.613431 -0.562402 -0.179403 3 6 0 -3.905224 -1.188806 0.848929 4 6 0 -2.574131 -0.846434 1.091561 5 6 0 -1.937214 0.119568 0.302537 6 6 0 -2.653122 0.749137 -0.724441 7 6 0 -0.505151 0.445672 0.546727 8 6 0 0.505151 0.445673 -0.546730 9 6 0 1.937214 0.119568 -0.302538 10 6 0 2.653124 0.749144 0.724434 11 6 0 3.984270 0.409288 0.963048 12 6 0 4.613430 -0.562403 0.179405 13 6 0 3.905222 -1.188813 -0.848922 14 6 0 2.574129 -0.846441 -1.091555 15 8 0 0.000000 1.676135 -0.000001 16 1 0 -4.533089 0.905598 -1.758084 17 1 0 -5.650455 -0.825313 -0.365513 18 1 0 -4.389909 -1.939768 1.465798 19 1 0 -2.026145 -1.330277 1.896072 20 1 0 -2.160889 1.513712 -1.317280 21 1 0 -0.130396 0.215412 1.545409 22 1 0 0.130397 0.215412 -1.545411 23 1 0 2.160893 1.513723 1.317268 24 1 0 4.533093 0.905609 1.758075 25 1 0 5.650455 -0.825314 0.365516 26 1 0 4.389905 -1.939781 -1.465785 27 1 0 2.026141 -1.330289 -1.896062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263390 0.2576378 0.2540346 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8661975784 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8455710710 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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= 27. 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= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. 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. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1288 1140. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2120 1348. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950497370 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 285 NOA= 52 NOB= 52 NVA= 233 NVB= 233 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=842210019. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.04D-13 3.33D-08 XBig12= 4.49D+01 1.91D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.04D-13 3.33D-08 XBig12= 1.38D-01 1.35D-01. 3 vectors produced by pass 2 Test12= 4.04D-13 3.33D-08 XBig12= 2.73D-04 2.83D-03. 3 vectors produced by pass 3 Test12= 4.04D-13 3.33D-08 XBig12= 4.56D-07 1.26D-04. 3 vectors produced by pass 4 Test12= 4.04D-13 3.33D-08 XBig12= 1.46D-09 7.71D-06. 3 vectors produced by pass 5 Test12= 4.04D-13 3.33D-08 XBig12= 3.23D-12 4.56D-07. 1 vectors produced by pass 6 Test12= 4.04D-13 3.33D-08 XBig12= 1.05D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 67.9506 Anisotropy = 170.8348 XX= 43.7196 YX= -8.4623 ZX= -54.2696 XY= -7.0987 YY= 99.6918 ZY= 86.8679 XZ= -54.8837 YZ= 87.6216 ZZ= 60.4403 Eigenvalues: -30.8052 52.8165 181.8405 2 C Isotropic = 68.9582 Anisotropy = 169.1604 XX= -8.6767 YX= -45.7036 ZX= -37.4965 XY= -48.0044 YY= 112.0403 ZY= 55.0458 XZ= -38.9525 YZ= 54.2544 ZZ= 103.5109 Eigenvalues: -27.9650 53.1078 181.7317 3 C Isotropic = 68.6526 Anisotropy = 168.9199 XX= 48.1969 YX= -52.8435 ZX= -3.3310 XY= -52.2417 YY= 79.1969 ZY= 89.6187 XZ= -2.5677 YZ= 90.7720 ZZ= 78.5642 Eigenvalues: -28.9729 53.6649 181.2659 4 C Isotropic = 69.0919 Anisotropy = 160.7285 XX= 48.0090 YX= -7.7115 ZX= -52.4910 XY= 0.7697 YY= 104.8566 ZY= 79.9590 XZ= -52.2125 YZ= 86.4674 ZZ= 54.4101 Eigenvalues: -29.6015 60.6330 176.2442 5 C Isotropic = 58.0831 Anisotropy = 171.6409 XX= -7.5177 YX= -43.0921 ZX= -32.2113 XY= -44.8281 YY= 97.9897 ZY= 64.0646 XZ= -37.6639 YZ= 63.4754 ZZ= 83.7773 Eigenvalues: -25.1619 26.9008 172.5104 6 C Isotropic = 73.9068 Anisotropy = 170.8658 XX= 52.1779 YX= -50.9017 ZX= -6.9860 XY= -45.3246 YY= 83.4045 ZY= 91.8482 XZ= -2.1619 YZ= 93.2454 ZZ= 86.1381 Eigenvalues: -22.0995 56.0026 187.8173 7 C Isotropic = 125.7428 Anisotropy = 68.4874 XX= 146.9741 YX= 5.7967 ZX= 37.9361 XY= -3.1170 YY= 118.3332 ZY= 0.3152 XZ= 38.1610 YZ= 2.2419 ZZ= 111.9212 Eigenvalues: 87.5524 118.2750 171.4011 8 C Isotropic = 125.7428 Anisotropy = 68.4872 XX= 146.9740 YX= -5.7967 ZX= 37.9361 XY= 3.1170 YY= 118.3333 ZY= -0.3151 XZ= 38.1609 YZ= -2.2418 ZZ= 111.9212 Eigenvalues: 87.5524 118.2751 171.4009 9 C Isotropic = 58.0831 Anisotropy = 171.6409 XX= -7.5176 YX= 43.0920 ZX= -32.2117 XY= 44.8279 YY= 97.9884 ZY= -64.0648 XZ= -37.6643 YZ= -63.4754 ZZ= 83.7784 Eigenvalues: -25.1620 26.9008 172.5103 10 C Isotropic = 73.9069 Anisotropy = 170.8658 XX= 52.1781 YX= 50.9017 ZX= -6.9865 XY= 45.3246 YY= 83.4030 ZY= -91.8482 XZ= -2.1624 YZ= -93.2454 ZZ= 86.1395 Eigenvalues: -22.0994 56.0026 187.8174 11 C Isotropic = 67.9506 Anisotropy = 170.8348 XX= 43.7196 YX= 8.4619 ZX= -54.2698 XY= 7.0984 YY= 99.6905 ZY= -86.8681 XZ= -54.8839 YZ= -87.6218 ZZ= 60.4417 Eigenvalues: -30.8051 52.8164 181.8405 12 C Isotropic = 68.9582 Anisotropy = 169.1603 XX= -8.6766 YX= 45.7035 ZX= -37.4969 XY= 48.0043 YY= 112.0393 ZY= -55.0458 XZ= -38.9529 YZ= -54.2544 ZZ= 103.5118 Eigenvalues: -27.9650 53.1078 181.7317 13 C Isotropic = 68.6526 Anisotropy = 168.9199 XX= 48.1971 YX= 52.8435 ZX= -3.3316 XY= 52.2416 YY= 79.1952 ZY= -89.6188 XZ= -2.5683 YZ= -90.7721 ZZ= 78.5656 Eigenvalues: -28.9729 53.6649 181.2659 14 C Isotropic = 69.0919 Anisotropy = 160.7285 XX= 48.0089 YX= 7.7112 ZX= -52.4912 XY= -0.7700 YY= 104.8554 ZY= -79.9593 XZ= -52.2127 YZ= -86.4677 ZZ= 54.4115 Eigenvalues: -29.6014 60.6329 176.2443 15 O Isotropic = 271.0423 Anisotropy = 150.7425 XX= 366.9998 YX= 0.0004 ZX= 17.5219 XY= 0.0008 YY= 135.3455 ZY= -0.0008 XZ= 15.6852 YZ= -0.0007 ZZ= 310.7815 Eigenvalues: 135.3455 306.2440 371.5373 16 H Isotropic = 24.1758 Anisotropy = 5.1187 XX= 26.7497 YX= 1.8815 ZX= 0.4930 XY= 1.9938 YY= 23.0369 ZY= -1.7430 XZ= 0.4935 YZ= -1.6973 ZZ= 22.7406 Eigenvalues: 20.6769 24.2622 27.5882 17 H Isotropic = 24.2770 Anisotropy = 4.0427 XX= 24.5695 YX= 0.7089 ZX= 0.7447 XY= 0.6326 YY= 23.7995 ZY= -2.8298 XZ= 0.5809 YZ= -2.8121 ZZ= 24.4620 Eigenvalues: 21.0392 24.8197 26.9721 18 H Isotropic = 24.2565 Anisotropy = 4.7315 XX= 26.6744 YX= 0.7059 ZX= 1.7274 XY= 0.9320 YY= 22.6000 ZY= -1.6508 XZ= 1.6622 YZ= -1.6297 ZZ= 23.4952 Eigenvalues: 20.8474 24.5114 27.4109 19 H Isotropic = 24.2392 Anisotropy = 7.8956 XX= 26.9630 YX= 3.0951 ZX= -1.2624 XY= 3.3249 YY= 23.0616 ZY= -1.8331 XZ= -1.5865 YZ= -2.1380 ZZ= 22.6930 Eigenvalues: 20.5613 22.6533 29.5029 20 H Isotropic = 24.2954 Anisotropy = 10.7034 XX= 28.8988 YX= -0.9635 ZX= 4.4060 XY= -0.4089 YY= 21.2192 ZY= -1.7094 XZ= 4.5283 YZ= -1.4694 ZZ= 22.7682 Eigenvalues: 19.6057 21.8495 31.4310 21 H Isotropic = 28.2086 Anisotropy = 7.7862 XX= 29.9244 YX= 0.9427 ZX= 5.2858 XY= 4.3398 YY= 23.6497 ZY= -4.1249 XZ= -0.3849 YZ= -3.9810 ZZ= 31.0517 Eigenvalues: 20.6028 30.6236 33.3994 22 H Isotropic = 28.2086 Anisotropy = 7.7862 XX= 29.9244 YX= -0.9427 ZX= 5.2858 XY= -4.3398 YY= 23.6497 ZY= 4.1249 XZ= -0.3848 YZ= 3.9810 ZZ= 31.0517 Eigenvalues: 20.6028 30.6236 33.3994 23 H Isotropic = 24.2954 Anisotropy = 10.7034 XX= 28.8988 YX= 0.9636 ZX= 4.4060 XY= 0.4089 YY= 21.2192 ZY= 1.7094 XZ= 4.5283 YZ= 1.4694 ZZ= 22.7682 Eigenvalues: 19.6057 21.8495 31.4310 24 H Isotropic = 24.1758 Anisotropy = 5.1187 XX= 26.7497 YX= -1.8815 ZX= 0.4930 XY= -1.9938 YY= 23.0370 ZY= 1.7430 XZ= 0.4935 YZ= 1.6973 ZZ= 22.7406 Eigenvalues: 20.6769 24.2622 27.5882 25 H Isotropic = 24.2770 Anisotropy = 4.0427 XX= 24.5695 YX= -0.7089 ZX= 0.7447 XY= -0.6326 YY= 23.7995 ZY= 2.8298 XZ= 0.5809 YZ= 2.8121 ZZ= 24.4620 Eigenvalues: 21.0392 24.8197 26.9721 26 H Isotropic = 24.2565 Anisotropy = 4.7315 XX= 26.6744 YX= -0.7059 ZX= 1.7274 XY= -0.9320 YY= 22.6000 ZY= 1.6508 XZ= 1.6622 YZ= 1.6297 ZZ= 23.4952 Eigenvalues: 20.8474 24.5114 27.4109 27 H Isotropic = 24.2392 Anisotropy = 7.8956 XX= 26.9630 YX= -3.0952 ZX= -1.2624 XY= -3.3249 YY= 23.0616 ZY= 1.8331 XZ= -1.5865 YZ= 2.1380 ZZ= 22.6929 Eigenvalues: 20.5613 22.6533 29.5029 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=842210679. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 84. 81 vectors produced by pass 0 Test12= 1.44D-14 1.19D-09 XBig12= 2.35D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.44D-14 1.19D-09 XBig12= 3.06D+01 1.18D+00. 81 vectors produced by pass 2 Test12= 1.44D-14 1.19D-09 XBig12= 2.04D-01 6.92D-02. 81 vectors produced by pass 3 Test12= 1.44D-14 1.19D-09 XBig12= 8.13D-04 3.76D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.19D-09 XBig12= 9.22D-07 9.88D-05. 56 vectors produced by pass 5 Test12= 1.44D-14 1.19D-09 XBig12= 7.73D-10 2.92D-06. 5 vectors produced by pass 6 Test12= 1.44D-14 1.19D-09 XBig12= 6.35D-13 7.37D-08. 3 vectors produced by pass 7 Test12= 1.44D-14 1.19D-09 XBig12= 7.61D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 469 with 84 vectors. Isotropic polarizability for W= 0.000000 177.27 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.203771D+02 0.000000D+00 0.969971D+01 2 0.466081D-03 0.174475D+03 -0.142113D-02 3 0.103523D+03 -0.152198D-02 -0.189533D+03 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.159600D+02 0.632872D-03 0.163048D+03 2 0.711987D-04 0.327497D+03 -0.277257D-02 3 -0.460895D+02 -0.246698D-02 -0.343457D+03 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.353898D+01 -0.284371D-04 -0.136859D+02 2 -0.284371D-04 -0.270350D+01 0.808352D-04 3 -0.136859D+02 0.808352D-04 0.115617D+02 OR G Eigenvalues: -11.6191 -2.7035 19.6418 Iso= -1.7731 Eigenvectors: (1) 0.861119 -0.000002 0.508403 (2) 0.000004 1.000000 -0.000002 (3) -0.508403 0.000004 0.861119 w= 0.000000 a.u., Optical Rotation Beta= -1.7731 au. Molar Mass = 196.2482 grams/mole, [Alpha]D (static) = -349.22 deg. AAT (total): 0.2501 -0.0731 -0.2460 -0.2413 -0.5781 -0.0197 -0.3256 -0.0766 0.3008 -0.0082 0.1734 -0.1852 0.0815 -0.4106 0.3386 -0.0416 -0.2550 0.4402 -0.2654 0.2577 0.0520 0.3644 -0.2143 0.1880 0.2453 0.1111 0.5099 -0.2146 0.2169 0.3006 0.3046 0.1823 0.1439 0.3377 0.1437 0.0507 -0.0052 -0.1397 -0.0550 -0.1455 0.4767 0.1860 0.1482 -0.4678 -0.5757 0.2550 -0.2834 -0.1764 -0.3510 -0.1007 -0.1689 -0.2533 -0.1408 -0.1581 0.0067 0.1669 -0.0781 -0.2727 0.1896 -0.5044 0.1551 0.3385 -0.1431 0.0067 -0.1669 -0.0781 0.2727 0.1896 0.5044 0.1551 -0.3385 -0.1431 -0.0052 0.1397 -0.0550 0.1455 0.4767 -0.1860 0.1482 0.4678 -0.5757 0.2550 0.2834 -0.1764 0.3510 -0.1007 0.1689 -0.2533 0.1408 -0.1581 0.2501 0.0731 -0.2460 0.2413 -0.5781 0.0197 -0.3256 0.0766 0.3008 -0.0082 -0.1734 -0.1852 -0.0815 -0.4106 -0.3386 -0.0416 0.2550 0.4402 -0.2654 -0.2577 0.0520 -0.3644 -0.2143 -0.1880 0.2453 -0.1111 0.5099 -0.2146 -0.2169 0.3006 -0.3046 0.1823 -0.1439 0.3377 -0.1437 0.0507 -0.1859 0.0000 0.6932 0.0000 -0.2818 0.0000 -0.6162 0.0000 0.3435 0.0470 -0.1927 -0.1108 -0.0273 0.0891 -0.1100 -0.0335 -0.0307 -0.1228 0.0063 -0.0592 0.0764 0.0161 -0.0529 -0.1604 -0.0309 0.1713 0.0469 -0.0385 0.1339 0.1760 0.0230 0.1444 0.0037 0.0047 0.0803 -0.1140 -0.0381 -0.0746 0.0088 -0.0046 0.1825 -0.0757 0.0326 -0.0233 -0.1632 0.0766 -0.0564 -0.0264 -0.0315 0.1495 -0.0677 -0.0050 0.0339 -0.2135 0.0136 0.1392 0.0278 -0.0345 0.0725 0.0008 -0.0205 -0.0798 -0.0220 0.0136 -0.1392 0.0278 0.0345 0.0725 -0.0008 -0.0205 0.0798 -0.0220 0.0766 0.0564 -0.0264 0.0315 0.1495 0.0677 -0.0050 -0.0339 -0.2135 0.0470 0.1927 -0.1108 0.0273 0.0891 0.1100 -0.0335 0.0307 -0.1228 0.0063 0.0592 0.0764 -0.0161 -0.0529 0.1604 -0.0309 -0.1713 0.0469 -0.0385 -0.1339 0.1760 -0.0230 0.1444 -0.0037 0.0047 -0.0803 -0.1140 -0.0381 0.0746 0.0088 0.0046 0.1825 0.0757 0.0326 0.0233 -0.1632 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17030 -10.25037 -10.25008 -10.20190 -10.20190 Alpha occ. eigenvalues -- -10.19406 -10.19406 -10.19328 -10.19328 -10.19307 Alpha occ. eigenvalues -- -10.19307 -10.19202 -10.19202 -10.19125 -10.19125 Alpha occ. eigenvalues -- -1.07992 -0.85812 -0.85658 -0.76550 -0.76533 Alpha occ. eigenvalues -- -0.74705 -0.74630 -0.67600 -0.65174 -0.61181 Alpha occ. eigenvalues -- -0.60549 -0.58690 -0.57604 -0.53003 -0.52105 Alpha occ. eigenvalues -- -0.48310 -0.47787 -0.45590 -0.45492 -0.43850 Alpha occ. eigenvalues -- -0.43660 -0.42084 -0.42076 -0.39814 -0.39716 Alpha occ. eigenvalues -- -0.38229 -0.36923 -0.35455 -0.34654 -0.34241 Alpha occ. eigenvalues -- -0.34227 -0.32810 -0.28670 -0.25630 -0.25448 Alpha occ. eigenvalues -- -0.25262 -0.23321 Alpha virt. eigenvalues -- -0.02361 -0.00581 -0.00503 0.00168 0.09829 Alpha virt. eigenvalues -- 0.10020 0.11065 0.11494 0.11630 0.13790 Alpha virt. eigenvalues -- 0.14995 0.16073 0.16258 0.16474 0.16945 Alpha virt. eigenvalues -- 0.17220 0.19081 0.19674 0.20892 0.21682 Alpha virt. eigenvalues -- 0.25111 0.26267 0.27366 0.30148 0.30267 Alpha virt. eigenvalues -- 0.31829 0.32369 0.33632 0.33644 0.36117 Alpha virt. eigenvalues -- 0.37413 0.45029 0.46928 0.49892 0.51726 Alpha virt. eigenvalues -- 0.53126 0.53206 0.53604 0.53990 0.54776 Alpha virt. eigenvalues -- 0.55554 0.56792 0.57927 0.58100 0.58826 Alpha virt. eigenvalues -- 0.59155 0.59178 0.59678 0.59897 0.60906 Alpha virt. eigenvalues -- 0.61044 0.61085 0.61635 0.61982 0.62938 Alpha virt. eigenvalues -- 0.64717 0.64771 0.65351 0.66266 0.67500 Alpha virt. eigenvalues -- 0.71037 0.75111 0.76395 0.80869 0.80875 Alpha virt. eigenvalues -- 0.81391 0.81522 0.81933 0.82103 0.82188 Alpha virt. eigenvalues -- 0.83503 0.84192 0.86578 0.86895 0.88059 Alpha virt. eigenvalues -- 0.88715 0.89201 0.90727 0.91627 0.93300 Alpha virt. eigenvalues -- 0.94537 0.94876 0.96214 0.98191 0.99360 Alpha virt. eigenvalues -- 1.01751 1.07012 1.08539 1.08910 1.09510 Alpha virt. eigenvalues -- 1.12189 1.14576 1.15662 1.16100 1.19378 Alpha virt. eigenvalues -- 1.20418 1.24053 1.25906 1.27364 1.27438 Alpha virt. eigenvalues -- 1.32691 1.34087 1.36471 1.39918 1.39941 Alpha virt. eigenvalues -- 1.40446 1.40990 1.41590 1.41748 1.42280 Alpha virt. eigenvalues -- 1.43393 1.44003 1.46528 1.46739 1.51493 Alpha virt. eigenvalues -- 1.53509 1.54541 1.63693 1.71262 1.71781 Alpha virt. eigenvalues -- 1.74911 1.75896 1.77539 1.79049 1.80519 Alpha virt. eigenvalues -- 1.84845 1.86730 1.87495 1.87770 1.89357 Alpha virt. eigenvalues -- 1.89668 1.92336 1.92551 1.94241 1.94645 Alpha virt. eigenvalues -- 1.96340 1.96956 1.97036 1.99251 1.99619 Alpha virt. eigenvalues -- 2.00530 2.02077 2.03527 2.06681 2.07509 Alpha virt. eigenvalues -- 2.07665 2.08586 2.14336 2.16161 2.19412 Alpha virt. eigenvalues -- 2.21955 2.25923 2.26534 2.28125 2.29645 Alpha virt. eigenvalues -- 2.30741 2.31227 2.31406 2.35312 2.36686 Alpha virt. eigenvalues -- 2.37541 2.38101 2.38178 2.40885 2.40998 Alpha virt. eigenvalues -- 2.41984 2.42022 2.43839 2.44416 2.44693 Alpha virt. eigenvalues -- 2.48346 2.49262 2.49676 2.50529 2.51934 Alpha virt. eigenvalues -- 2.51959 2.55180 2.57570 2.59634 2.59826 Alpha virt. eigenvalues -- 2.60249 2.62602 2.64961 2.65789 2.65911 Alpha virt. eigenvalues -- 2.68124 2.68891 2.74289 2.75793 2.76533 Alpha virt. eigenvalues -- 2.77682 2.78602 2.80471 2.84845 2.90327 Alpha virt. eigenvalues -- 2.92143 2.94436 2.99215 3.02694 3.05300 Alpha virt. eigenvalues -- 3.05443 3.06384 3.19153 3.19635 3.23804 Alpha virt. eigenvalues -- 3.23877 3.24861 3.25102 3.31616 3.32813 Alpha virt. eigenvalues -- 3.40495 3.42060 3.45343 3.47354 3.51004 Alpha virt. eigenvalues -- 3.51247 3.89445 3.89976 3.97750 4.12991 Alpha virt. eigenvalues -- 4.13076 4.15505 4.15674 4.16617 4.16927 Alpha virt. eigenvalues -- 4.33156 4.38996 4.43455 4.43660 4.52569 Alpha virt. eigenvalues -- 4.57886 4.84156 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845151 0.541018 -0.030166 -0.044295 -0.021835 0.508738 2 C 0.541018 4.825138 0.544587 -0.042264 -0.033708 -0.040920 3 C -0.030166 0.544587 4.843372 0.506354 -0.013829 -0.043271 4 C -0.044295 -0.042264 0.506354 4.959370 0.510148 -0.050519 5 C -0.021835 -0.033708 -0.013829 0.510148 4.728088 0.522612 6 C 0.508738 -0.040920 -0.043271 -0.050519 0.522612 4.951289 7 C 0.006231 0.000391 0.006146 -0.052545 0.347943 -0.047604 8 C -0.000049 0.000019 -0.000167 0.002184 -0.027751 -0.007939 9 C 0.000003 0.000000 -0.000002 0.000021 0.001275 0.000461 10 C 0.000000 0.000000 0.000000 -0.000010 0.000461 -0.000012 11 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 14 C 0.000000 0.000000 0.000000 -0.000001 0.000021 -0.000010 15 O 0.000501 -0.000001 -0.000065 0.002084 -0.023976 -0.002290 16 H 0.370688 -0.040712 0.004377 0.000942 0.003504 -0.037765 17 H -0.040862 0.372521 -0.040703 0.004759 0.000615 0.004634 18 H 0.004479 -0.040422 0.369644 -0.036041 0.003209 0.000829 19 H 0.000306 0.004693 -0.042165 0.372288 -0.047440 0.005837 20 H -0.040680 0.004596 0.000120 0.006853 -0.041105 0.364911 21 H -0.000123 0.000008 -0.000020 -0.005601 -0.040712 0.005940 22 H -0.000310 -0.000003 -0.000002 -0.000234 0.000352 0.003820 23 H 0.000000 0.000000 0.000000 -0.000006 0.000100 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000018 -0.000003 7 8 9 10 11 12 1 C 0.006231 -0.000049 0.000003 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006146 -0.000167 -0.000002 0.000000 0.000000 0.000000 4 C -0.052545 0.002184 0.000021 -0.000010 0.000000 0.000000 5 C 0.347943 -0.027751 0.001275 0.000461 0.000003 0.000000 6 C -0.047604 -0.007939 0.000461 -0.000012 0.000000 0.000000 7 C 5.017504 0.258726 -0.027751 -0.007939 -0.000049 0.000019 8 C 0.258726 5.017503 0.347943 -0.047604 0.006231 0.000391 9 C -0.027751 0.347943 4.728089 0.522612 -0.021835 -0.033708 10 C -0.007939 -0.047604 0.522612 4.951289 0.508738 -0.040920 11 C -0.000049 0.006231 -0.021835 0.508738 4.845152 0.541018 12 C 0.000019 0.000391 -0.033708 -0.040920 0.541018 4.825138 13 C -0.000167 0.006146 -0.013829 -0.043271 -0.030166 0.544586 14 C 0.002184 -0.052546 0.510147 -0.050518 -0.044295 -0.042264 15 O 0.117237 0.117236 -0.023976 -0.002290 0.000501 -0.000001 16 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.008555 0.000203 0.000018 -0.000003 0.000000 0.000000 20 H -0.016601 0.001668 0.000100 -0.000001 0.000000 0.000000 21 H 0.373262 -0.030816 0.000352 0.003820 -0.000310 -0.000003 22 H -0.030815 0.373262 -0.040712 0.005940 -0.000123 0.000008 23 H 0.001668 -0.016601 -0.041105 0.364911 -0.040680 0.004596 24 H 0.000002 -0.000187 0.003504 -0.037765 0.370688 -0.040712 25 H 0.000000 0.000006 0.000615 0.004634 -0.040862 0.372521 26 H 0.000001 -0.000167 0.003209 0.000829 0.004479 -0.040422 27 H 0.000203 -0.008555 -0.047440 0.005837 0.000306 0.004693 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000501 0.370688 -0.040862 0.004479 2 C 0.000000 0.000000 -0.000001 -0.040712 0.372521 -0.040422 3 C 0.000000 0.000000 -0.000065 0.004377 -0.040703 0.369644 4 C 0.000000 -0.000001 0.002084 0.000942 0.004759 -0.036041 5 C -0.000002 0.000021 -0.023976 0.003504 0.000615 0.003209 6 C 0.000000 -0.000010 -0.002290 -0.037765 0.004634 0.000829 7 C -0.000167 0.002184 0.117237 -0.000187 0.000006 -0.000167 8 C 0.006146 -0.052546 0.117236 0.000002 0.000000 0.000001 9 C -0.013829 0.510147 -0.023976 0.000000 0.000000 0.000000 10 C -0.043271 -0.050518 -0.002290 0.000000 0.000000 0.000000 11 C -0.030166 -0.044295 0.000501 0.000000 0.000000 0.000000 12 C 0.544586 -0.042264 -0.000001 0.000000 0.000000 0.000000 13 C 4.843372 0.506354 -0.000065 0.000000 0.000000 0.000000 14 C 0.506354 4.959370 0.002084 0.000000 0.000000 0.000000 15 O -0.000065 0.002084 8.342246 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000002 0.609015 -0.005782 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005782 0.611028 -0.005770 18 H 0.000000 0.000000 0.000000 -0.000180 -0.005770 0.608316 19 H 0.000000 -0.000001 0.000031 0.000017 -0.000171 -0.005588 20 H 0.000000 -0.000006 0.013529 -0.005231 -0.000161 0.000016 21 H -0.000002 -0.000234 -0.032416 0.000002 0.000000 -0.000004 22 H -0.000020 -0.005601 -0.032416 0.000001 0.000000 0.000000 23 H 0.000120 0.006853 0.013529 0.000000 0.000000 0.000000 24 H 0.004377 0.000942 0.000002 0.000000 0.000000 0.000000 25 H -0.040703 0.004759 0.000000 0.000000 0.000000 0.000000 26 H 0.369644 -0.036041 0.000000 0.000000 0.000000 0.000000 27 H -0.042165 0.372288 0.000031 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000306 -0.040680 -0.000123 -0.000310 0.000000 0.000000 2 C 0.004693 0.004596 0.000008 -0.000003 0.000000 0.000000 3 C -0.042165 0.000120 -0.000020 -0.000002 0.000000 0.000000 4 C 0.372288 0.006853 -0.005601 -0.000234 -0.000006 0.000000 5 C -0.047440 -0.041105 -0.040712 0.000352 0.000100 0.000000 6 C 0.005837 0.364911 0.005940 0.003820 -0.000001 0.000000 7 C -0.008555 -0.016601 0.373262 -0.030815 0.001668 0.000002 8 C 0.000203 0.001668 -0.030816 0.373262 -0.016601 -0.000187 9 C 0.000018 0.000100 0.000352 -0.040712 -0.041105 0.003504 10 C -0.000003 -0.000001 0.003820 0.005940 0.364911 -0.037765 11 C 0.000000 0.000000 -0.000310 -0.000123 -0.040680 0.370688 12 C 0.000000 0.000000 -0.000003 0.000008 0.004596 -0.040712 13 C 0.000000 0.000000 -0.000002 -0.000020 0.000120 0.004377 14 C -0.000001 -0.000006 -0.000234 -0.005601 0.006853 0.000942 15 O 0.000031 0.013529 -0.032416 -0.032416 0.013529 0.000002 16 H 0.000017 -0.005231 0.000002 0.000001 0.000000 0.000000 17 H -0.000171 -0.000161 0.000000 0.000000 0.000000 0.000000 18 H -0.005588 0.000016 -0.000004 0.000000 0.000000 0.000000 19 H 0.615766 -0.000147 0.005806 -0.000008 -0.000001 0.000000 20 H -0.000147 0.605949 0.000302 -0.000376 -0.000002 0.000000 21 H 0.005806 0.000302 0.604249 0.002080 -0.000376 0.000001 22 H -0.000008 -0.000376 0.002080 0.604249 0.000302 0.000002 23 H -0.000001 -0.000002 -0.000376 0.000302 0.605949 -0.005231 24 H 0.000000 0.000000 0.000001 0.000002 -0.005231 0.609015 25 H 0.000000 0.000000 0.000000 0.000000 -0.000161 -0.005782 26 H 0.000000 0.000000 0.000000 -0.000004 0.000016 -0.000180 27 H 0.000000 -0.000001 -0.000008 0.005806 -0.000147 0.000017 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000018 6 C 0.000000 0.000000 -0.000003 7 C 0.000000 0.000001 0.000203 8 C 0.000006 -0.000167 -0.008555 9 C 0.000615 0.003209 -0.047440 10 C 0.004634 0.000829 0.005837 11 C -0.040862 0.004479 0.000306 12 C 0.372521 -0.040422 0.004693 13 C -0.040703 0.369644 -0.042165 14 C 0.004759 -0.036041 0.372288 15 O 0.000000 0.000000 0.000031 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 -0.000008 22 H 0.000000 -0.000004 0.005806 23 H -0.000161 0.000016 -0.000147 24 H -0.005782 -0.000180 0.000017 25 H 0.611028 -0.005770 -0.000171 26 H -0.005770 0.608316 -0.005588 27 H -0.000171 -0.005588 0.615766 Mulliken charges: 1 1 C -0.098795 2 C -0.094939 3 C -0.104210 4 C -0.133486 5 C 0.132010 6 C -0.138737 7 C 0.060858 8 C 0.060858 9 C 0.132009 10 C -0.138737 11 C -0.098795 12 C -0.094939 13 C -0.104210 14 C -0.133486 15 O -0.491516 16 H 0.101307 17 H 0.099888 18 H 0.101677 19 H 0.099115 20 H 0.106268 21 H 0.114801 22 H 0.114801 23 H 0.106268 24 H 0.101307 25 H 0.099888 26 H 0.101677 27 H 0.099115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002513 2 C 0.004949 3 C -0.002532 4 C -0.034371 5 C 0.132010 6 C -0.032469 7 C 0.175659 8 C 0.175660 9 C 0.132009 10 C -0.032469 11 C 0.002513 12 C 0.004949 13 C -0.002532 14 C -0.034371 15 O -0.491516 APT charges: 1 1 C 0.004333 2 C -0.054208 3 C 0.004777 4 C -0.080009 5 C 0.054870 6 C -0.086823 7 C 0.405049 8 C 0.405050 9 C 0.054871 10 C -0.086823 11 C 0.004333 12 C -0.054208 13 C 0.004777 14 C -0.080009 15 O -0.707176 16 H 0.015150 17 H 0.018931 18 H 0.016516 19 H 0.029247 20 H 0.061920 21 H -0.036166 22 H -0.036166 23 H 0.061921 24 H 0.015150 25 H 0.018932 26 H 0.016516 27 H 0.029247 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019483 2 C -0.035276 3 C 0.021293 4 C -0.050762 5 C 0.054870 6 C -0.024903 7 C 0.368883 8 C 0.368884 9 C 0.054871 10 C -0.024903 11 C 0.019483 12 C -0.035276 13 C 0.021293 14 C -0.050762 15 O -0.707176 Electronic spatial extent (au): = 4308.3205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1664 Z= 0.0000 Tot= 2.1664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2292 YY= -89.3118 ZZ= -80.8951 XY= 0.0000 XZ= 2.3412 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2496 YY= -7.8331 ZZ= 0.5836 XY= 0.0000 XZ= 2.3412 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.9711 ZZZ= 0.0000 XYY= 0.0002 XXY= -20.2574 XXZ= 0.0001 XZZ= -0.0002 YZZ= 1.3161 YYZ= 0.0000 XYZ= 22.3211 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.2197 YYYY= -482.6025 ZZZZ= -419.8065 XXXY= 0.0003 XXXZ= 106.4174 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 7.5792 ZZZY= -0.0002 XXYY= -896.3854 XXZZ= -886.4814 YYZZ= -132.4192 XXYZ= 0.0000 YYXZ= -16.0906 ZZXY= 0.0001 N-N= 8.618455710710D+02 E-N=-3.152874106314D+03 KE= 6.100345073361D+02 Exact polarizability: 258.612 0.000 128.190 18.896 0.000 145.004 Approx polarizability: 293.805 0.000 179.162 26.760 0.000 196.893 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. Full mass-weighted force constant matrix: Low frequencies --- -7.8559 -0.0008 -0.0007 0.0003 4.7686 5.4260 Low frequencies --- 38.1497 55.0166 57.3067 Diagonal vibrational polarizability: 10.5159783 9.8924497 14.8096230 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 38.1030 55.0026 57.3017 Red. masses -- 3.6770 4.6826 5.0906 Frc consts -- 0.0031 0.0083 0.0098 IR Inten -- 0.0013 0.4512 0.2747 Dip. str. -- 0.1372 32.7296 19.1229 Rot. str. -- -0.2517 4.5137 -14.0117 E-M angle -- 90.0000 75.8563 179.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 -0.10 -0.11 0.08 0.16 -0.04 0.14 0.04 2 6 -0.01 0.01 0.02 -0.02 0.02 0.15 -0.12 0.19 0.04 3 6 -0.06 0.13 0.13 0.08 -0.05 0.03 -0.15 0.09 0.00 4 6 -0.06 0.12 0.11 0.10 -0.05 -0.07 -0.11 -0.06 -0.03 5 6 0.00 -0.01 0.00 0.01 0.02 -0.06 -0.03 -0.10 -0.02 6 6 0.04 -0.12 -0.11 -0.09 0.08 0.05 0.00 -0.01 0.01 7 6 0.00 -0.01 0.00 0.02 0.04 -0.13 -0.01 -0.17 -0.01 8 6 0.00 -0.01 0.00 0.02 -0.04 -0.13 0.01 -0.17 0.01 9 6 0.00 -0.01 0.00 0.01 -0.02 -0.06 0.03 -0.10 0.02 10 6 -0.04 -0.12 0.11 -0.09 -0.08 0.05 0.00 -0.01 -0.01 11 6 -0.04 -0.12 0.10 -0.11 -0.08 0.16 0.04 0.14 -0.04 12 6 0.01 0.01 -0.02 -0.02 -0.02 0.15 0.12 0.19 -0.04 13 6 0.06 0.13 -0.13 0.08 0.05 0.03 0.15 0.09 0.00 14 6 0.06 0.12 -0.11 0.10 0.05 -0.07 0.11 -0.06 0.03 15 8 0.00 -0.01 0.00 0.01 0.00 -0.22 0.00 -0.17 0.00 16 1 0.08 -0.21 -0.18 -0.19 0.13 0.25 -0.01 0.22 0.07 17 1 -0.01 0.02 0.03 -0.04 0.02 0.23 -0.16 0.31 0.07 18 1 -0.10 0.23 0.22 0.15 -0.10 0.03 -0.21 0.13 -0.01 19 1 -0.09 0.22 0.20 0.18 -0.10 -0.15 -0.14 -0.13 -0.06 20 1 0.08 -0.21 -0.19 -0.15 0.12 0.05 0.06 -0.04 0.02 21 1 -0.01 -0.01 0.00 0.04 0.11 -0.12 -0.04 -0.18 0.00 22 1 0.01 -0.01 0.00 0.04 -0.11 -0.12 0.04 -0.18 0.00 23 1 -0.08 -0.21 0.19 -0.15 -0.12 0.05 -0.06 -0.04 -0.02 24 1 -0.08 -0.21 0.18 -0.19 -0.13 0.25 0.01 0.22 -0.07 25 1 0.01 0.02 -0.03 -0.04 -0.02 0.23 0.16 0.31 -0.07 26 1 0.10 0.23 -0.22 0.15 0.10 0.03 0.21 0.13 0.01 27 1 0.09 0.22 -0.20 0.18 0.10 -0.15 0.14 -0.13 0.06 4 5 6 A A A Frequencies -- 97.9281 168.5435 222.0096 Red. masses -- 4.3445 4.8847 4.3626 Frc consts -- 0.0245 0.0818 0.1267 IR Inten -- 1.6379 0.0030 10.3022 Dip. str. -- 66.7235 0.0706 185.1256 Rot. str. -- -31.3574 -0.8545 -24.5267 E-M angle -- 165.7190 179.9931 106.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.20 0.05 -0.01 -0.08 -0.04 -0.01 2 6 0.06 -0.09 -0.11 0.13 0.03 -0.09 0.02 -0.11 -0.01 3 6 0.04 -0.06 -0.08 0.02 0.02 -0.02 0.06 0.01 0.03 4 6 -0.01 0.06 0.03 0.00 0.00 0.11 0.02 0.14 0.01 5 6 -0.04 0.14 0.10 0.07 -0.02 0.16 -0.04 0.13 -0.05 6 6 -0.03 0.12 0.08 0.17 0.03 0.13 -0.10 0.10 -0.02 7 6 -0.05 0.16 0.11 0.08 -0.07 0.07 0.01 -0.06 -0.08 8 6 -0.05 -0.16 0.11 -0.08 -0.07 -0.07 0.01 0.06 -0.08 9 6 -0.04 -0.14 0.10 -0.07 -0.02 -0.16 -0.04 -0.13 -0.05 10 6 -0.03 -0.12 0.08 -0.17 0.03 -0.13 -0.10 -0.10 -0.02 11 6 0.01 -0.01 -0.02 -0.20 0.05 0.01 -0.08 0.04 -0.01 12 6 0.06 0.09 -0.11 -0.13 0.03 0.09 0.02 0.11 -0.01 13 6 0.04 0.06 -0.08 -0.02 0.02 0.02 0.06 -0.01 0.03 14 6 -0.01 -0.06 0.03 0.00 0.00 -0.11 0.02 -0.14 0.01 15 8 0.03 0.00 -0.17 0.00 -0.07 0.00 0.18 0.00 0.23 16 1 0.02 -0.01 -0.04 0.27 0.07 -0.05 -0.14 -0.10 -0.01 17 1 0.10 -0.20 -0.20 0.15 0.02 -0.21 0.05 -0.23 -0.03 18 1 0.07 -0.13 -0.14 -0.05 0.02 -0.09 0.13 -0.02 0.06 19 1 -0.02 0.08 0.05 -0.07 -0.03 0.14 0.07 0.20 0.01 20 1 -0.05 0.17 0.13 0.23 0.04 0.19 -0.17 0.12 -0.05 21 1 -0.08 0.36 0.17 0.20 -0.09 0.02 0.02 -0.37 -0.16 22 1 -0.08 -0.36 0.17 -0.20 -0.09 -0.02 0.02 0.37 -0.16 23 1 -0.05 -0.17 0.13 -0.23 0.04 -0.19 -0.17 -0.12 -0.05 24 1 0.02 0.01 -0.04 -0.27 0.07 0.05 -0.14 0.10 -0.01 25 1 0.10 0.20 -0.20 -0.15 0.02 0.21 0.05 0.23 -0.03 26 1 0.07 0.13 -0.14 0.05 0.02 0.09 0.13 0.02 0.06 27 1 -0.02 -0.08 0.05 0.07 -0.03 -0.14 0.07 -0.20 0.01 7 8 9 A A A Frequencies -- 236.0698 343.5889 377.3238 Red. masses -- 4.9193 4.0813 5.1766 Frc consts -- 0.1615 0.2839 0.4342 IR Inten -- 0.1382 2.2118 0.1798 Dip. str. -- 2.3359 25.6809 1.9009 Rot. str. -- -2.6275 27.1860 7.3328 E-M angle -- 179.9922 20.9940 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.01 0.04 0.05 0.04 -0.02 0.06 0.01 2 6 0.07 0.14 0.12 0.05 -0.07 -0.10 0.12 -0.06 -0.01 3 6 0.12 0.02 0.01 -0.05 0.03 0.03 0.12 0.04 0.05 4 6 0.16 -0.09 -0.11 -0.06 0.03 0.12 0.08 0.14 -0.01 5 6 0.10 -0.07 -0.10 0.02 -0.08 0.03 0.00 0.04 -0.13 6 6 0.14 -0.09 -0.13 0.01 0.05 0.13 -0.02 0.13 -0.07 7 6 0.02 0.03 -0.01 0.05 -0.12 -0.18 -0.02 -0.20 -0.04 8 6 -0.02 0.03 0.01 0.05 0.12 -0.18 0.02 -0.20 0.04 9 6 -0.10 -0.07 0.10 0.02 0.08 0.03 0.00 0.04 0.13 10 6 -0.14 -0.09 0.13 0.01 -0.05 0.13 0.02 0.13 0.07 11 6 -0.09 0.02 0.01 0.04 -0.05 0.04 0.02 0.06 -0.01 12 6 -0.07 0.14 -0.12 0.05 0.07 -0.10 -0.12 -0.06 0.01 13 6 -0.12 0.02 -0.01 -0.05 -0.03 0.03 -0.12 0.04 -0.05 14 6 -0.16 -0.09 0.11 -0.06 -0.03 0.12 -0.08 0.14 0.01 15 8 0.00 0.05 0.00 -0.10 0.00 -0.10 0.00 -0.23 0.00 16 1 0.06 0.04 0.03 0.07 0.09 0.05 -0.13 0.03 0.07 17 1 0.01 0.28 0.26 0.10 -0.17 -0.25 0.15 -0.18 -0.03 18 1 0.11 0.05 0.04 -0.11 0.06 0.02 0.16 0.05 0.09 19 1 0.21 -0.12 -0.16 -0.12 0.06 0.18 0.16 0.26 0.01 20 1 0.16 -0.13 -0.16 0.02 0.10 0.22 -0.06 0.16 -0.06 21 1 0.01 0.03 -0.01 0.19 -0.19 -0.24 -0.11 -0.26 -0.02 22 1 -0.01 0.03 0.01 0.19 0.19 -0.24 0.11 -0.26 0.02 23 1 -0.16 -0.13 0.16 0.02 -0.10 0.22 0.06 0.16 0.06 24 1 -0.06 0.04 -0.03 0.07 -0.09 0.05 0.13 0.03 -0.07 25 1 -0.01 0.28 -0.26 0.10 0.17 -0.25 -0.15 -0.18 0.03 26 1 -0.11 0.05 -0.04 -0.11 -0.06 0.02 -0.16 0.05 -0.09 27 1 -0.21 -0.12 0.16 -0.12 -0.06 0.18 -0.16 0.26 -0.01 10 11 12 A A A Frequencies -- 417.1961 417.2032 436.7843 Red. masses -- 2.9985 2.9911 7.9741 Frc consts -- 0.3075 0.3067 0.8963 IR Inten -- 0.0347 0.3567 2.3868 Dip. str. -- 0.3323 3.4107 21.8002 Rot. str. -- 0.5135 -0.4502 -2.8675 E-M angle -- 0.4002 142.2862 177.4822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.10 0.04 -0.11 -0.10 -0.05 -0.07 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.01 -0.03 3 6 0.04 -0.11 -0.10 -0.04 0.10 0.09 -0.15 -0.03 -0.06 4 6 -0.05 0.10 0.10 0.05 -0.11 -0.10 -0.11 -0.06 0.00 5 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.05 -0.01 0.10 6 6 0.05 -0.11 -0.09 -0.04 0.11 0.10 -0.03 -0.12 0.09 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.17 0.04 -0.04 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.17 -0.04 -0.04 9 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.05 0.01 0.10 10 6 -0.05 -0.12 0.09 -0.04 -0.11 0.10 -0.03 0.12 0.09 11 6 0.04 0.11 -0.10 0.04 0.11 -0.10 -0.05 0.07 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.01 -0.03 13 6 -0.04 -0.11 0.10 -0.04 -0.10 0.09 -0.15 0.03 -0.06 14 6 0.05 0.10 -0.10 0.05 0.11 -0.10 -0.11 0.06 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.48 0.00 -0.10 16 1 -0.08 0.23 0.20 0.09 -0.23 -0.21 0.06 -0.02 -0.02 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 0.03 -0.05 18 1 0.08 -0.23 -0.21 -0.09 0.22 0.20 -0.12 -0.07 -0.08 19 1 -0.11 0.22 0.21 0.10 -0.24 -0.21 -0.22 -0.18 0.00 20 1 0.10 -0.23 -0.20 -0.09 0.22 0.20 -0.05 -0.14 0.03 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.22 0.04 -0.06 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.22 -0.04 -0.06 23 1 -0.10 -0.23 0.20 -0.09 -0.22 0.20 -0.05 0.14 0.03 24 1 0.09 0.23 -0.21 0.09 0.23 -0.21 0.06 0.02 -0.02 25 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 -0.03 -0.05 26 1 -0.08 -0.23 0.21 -0.09 -0.22 0.20 -0.12 0.07 -0.08 27 1 0.11 0.22 -0.21 0.10 0.24 -0.21 -0.22 0.18 0.00 13 14 15 A A A Frequencies -- 512.7406 527.6634 627.3578 Red. masses -- 3.5439 3.2571 6.1658 Frc consts -- 0.5489 0.5343 1.4298 IR Inten -- 3.0684 12.7625 41.4663 Dip. str. -- 23.8734 96.4905 263.6863 Rot. str. -- 2.5615 -26.8212 1.0493 E-M angle -- 90.0000 154.7421 87.9516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.07 0.06 -0.04 -0.07 -0.04 -0.10 0.02 2 6 -0.06 0.09 0.10 0.01 0.11 0.08 -0.19 0.01 0.01 3 6 0.04 -0.07 -0.07 0.03 -0.08 -0.04 0.05 0.07 -0.13 4 6 0.00 0.04 -0.02 0.00 -0.03 0.06 0.03 0.15 -0.07 5 6 -0.06 0.19 0.13 -0.09 0.11 0.14 0.15 0.10 0.05 6 6 -0.02 0.02 -0.03 0.01 0.00 0.02 -0.03 -0.02 0.09 7 6 0.02 -0.05 0.05 -0.05 -0.04 -0.12 0.19 -0.08 0.05 8 6 -0.02 -0.05 -0.05 -0.05 0.04 -0.12 0.18 0.08 0.05 9 6 0.06 0.19 -0.13 -0.09 -0.11 0.14 0.15 -0.10 0.05 10 6 0.02 0.02 0.03 0.01 0.00 0.02 -0.03 0.02 0.09 11 6 -0.01 -0.08 0.07 0.06 0.04 -0.07 -0.04 0.10 0.02 12 6 0.06 0.09 -0.10 0.01 -0.11 0.08 -0.19 -0.01 0.01 13 6 -0.04 -0.07 0.07 0.03 0.08 -0.04 0.05 -0.07 -0.13 14 6 0.00 0.04 0.02 0.00 0.03 0.06 0.03 -0.15 -0.07 15 8 0.00 -0.11 0.00 -0.01 0.00 -0.01 -0.27 0.00 0.01 16 1 0.06 -0.25 -0.21 0.12 -0.20 -0.21 0.12 -0.15 -0.12 17 1 -0.08 0.13 0.16 0.00 0.15 0.10 -0.17 -0.07 0.03 18 1 0.14 -0.24 -0.20 0.05 -0.23 -0.21 0.26 -0.08 -0.14 19 1 0.07 -0.11 -0.16 0.07 -0.15 -0.07 -0.04 -0.01 -0.12 20 1 0.02 -0.13 -0.19 0.12 -0.14 -0.08 -0.14 -0.09 -0.09 21 1 0.07 -0.11 0.02 0.09 -0.20 -0.21 0.21 0.00 0.07 22 1 -0.07 -0.11 -0.02 0.09 0.20 -0.21 0.21 0.00 0.07 23 1 -0.02 -0.13 0.19 0.12 0.14 -0.08 -0.14 0.09 -0.09 24 1 -0.06 -0.25 0.21 0.12 0.20 -0.21 0.12 0.15 -0.12 25 1 0.08 0.13 -0.16 0.00 -0.15 0.10 -0.17 0.07 0.03 26 1 -0.14 -0.24 0.20 0.05 0.23 -0.21 0.26 0.08 -0.14 27 1 -0.07 -0.11 0.16 0.07 0.15 -0.07 -0.04 0.01 -0.12 16 17 18 A A A Frequencies -- 631.3232 631.7089 635.5816 Red. masses -- 6.4055 6.4509 5.4333 Frc consts -- 1.5042 1.5167 1.2932 IR Inten -- 0.8865 0.0084 0.7583 Dip. str. -- 5.6022 0.0530 4.7599 Rot. str. -- 1.9813 -0.3156 11.5526 E-M angle -- 21.8148 90.0000 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 0.16 -0.18 0.07 -0.16 0.03 0.06 -0.11 2 6 -0.01 -0.06 0.08 -0.01 0.07 -0.08 0.17 0.09 0.05 3 6 -0.16 -0.15 0.08 0.17 0.16 -0.10 0.00 -0.12 0.07 4 6 -0.16 0.08 -0.15 0.17 -0.05 0.14 -0.03 -0.10 0.15 5 6 0.01 0.08 -0.07 0.01 -0.06 0.07 -0.19 -0.05 0.00 6 6 0.15 0.15 -0.08 -0.16 -0.14 0.09 -0.03 0.07 -0.03 7 6 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.17 0.03 -0.11 8 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.17 0.03 0.11 9 6 0.01 -0.08 -0.07 -0.01 -0.06 -0.07 0.19 -0.05 0.00 10 6 0.15 -0.15 -0.08 0.16 -0.14 -0.09 0.03 0.07 0.03 11 6 0.18 0.08 0.16 0.18 0.07 0.16 -0.03 0.06 0.11 12 6 -0.01 0.06 0.08 0.01 0.07 0.08 -0.17 0.09 -0.05 13 6 -0.16 0.15 0.08 -0.17 0.16 0.10 0.00 -0.12 -0.07 14 6 -0.16 -0.08 -0.15 -0.17 -0.05 -0.14 0.03 -0.10 -0.15 15 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.09 -0.17 0.16 -0.08 0.13 -0.19 -0.06 -0.09 -0.15 17 1 -0.02 0.12 -0.14 0.00 -0.14 0.14 0.17 0.10 0.03 18 1 -0.03 -0.20 0.13 0.08 0.17 -0.16 -0.16 -0.16 -0.10 19 1 -0.07 0.12 -0.19 0.07 -0.12 0.16 0.09 -0.06 0.09 20 1 0.05 0.14 -0.17 -0.07 -0.15 0.14 0.16 0.01 0.04 21 1 0.01 -0.01 0.01 0.04 -0.02 -0.01 -0.31 0.14 -0.03 22 1 0.01 0.01 0.01 -0.04 -0.02 0.01 0.31 0.14 0.03 23 1 0.05 -0.14 -0.17 0.07 -0.15 -0.14 -0.16 0.01 -0.04 24 1 0.09 0.17 0.16 0.08 0.13 0.19 0.06 -0.09 0.15 25 1 -0.02 -0.12 -0.14 0.00 -0.14 -0.14 -0.17 0.10 -0.03 26 1 -0.03 0.20 0.13 -0.08 0.17 0.16 0.16 -0.16 0.10 27 1 -0.07 -0.12 -0.19 -0.07 -0.12 -0.16 -0.09 -0.06 -0.09 19 20 21 A A A Frequencies -- 713.0786 713.5205 762.0318 Red. masses -- 2.1496 2.0228 1.6971 Frc consts -- 0.6440 0.6067 0.5806 IR Inten -- 21.9348 28.0889 65.5245 Dip. str. -- 122.7168 157.0490 343.0348 Rot. str. -- 96.0923 -119.4910 240.0849 E-M angle -- 0.0042 152.8657 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 0.03 -0.07 -0.08 0.01 -0.01 0.02 2 6 -0.04 0.05 0.04 -0.01 0.05 0.04 -0.04 0.05 0.04 3 6 0.04 -0.07 -0.08 0.03 -0.08 -0.07 0.01 0.02 -0.01 4 6 -0.02 0.06 0.03 -0.02 0.04 0.04 -0.01 0.06 0.03 5 6 0.04 -0.07 -0.06 0.02 -0.07 -0.06 0.04 -0.07 -0.06 6 6 -0.02 0.05 0.06 -0.02 0.05 0.04 -0.01 0.03 0.06 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 8 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.05 9 6 -0.04 -0.07 0.06 0.02 0.07 -0.06 -0.04 -0.07 0.06 10 6 0.02 0.05 -0.06 -0.02 -0.05 0.04 0.01 0.03 -0.06 11 6 -0.04 -0.09 0.06 0.03 0.07 -0.08 -0.01 -0.01 -0.02 12 6 0.04 0.05 -0.04 -0.01 -0.05 0.04 0.04 0.05 -0.04 13 6 -0.04 -0.07 0.08 0.03 0.08 -0.07 -0.01 0.02 0.01 14 6 0.02 0.06 -0.03 -0.02 -0.04 0.04 0.01 0.06 -0.03 15 8 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.05 0.00 16 1 0.00 0.06 0.06 -0.04 0.07 0.06 0.16 -0.26 -0.23 17 1 -0.13 0.28 0.26 -0.11 0.29 0.26 0.09 -0.26 -0.24 18 1 -0.01 0.07 0.06 -0.04 0.07 0.07 0.15 -0.27 -0.25 19 1 -0.12 0.27 0.23 -0.11 0.27 0.24 0.04 -0.10 -0.10 20 1 -0.11 0.24 0.24 -0.10 0.25 0.24 0.03 -0.09 -0.06 21 1 0.00 -0.01 -0.01 -0.03 0.01 0.02 -0.05 0.00 -0.03 22 1 0.00 -0.01 0.01 -0.03 -0.01 0.02 0.05 0.00 0.03 23 1 0.11 0.24 -0.24 -0.10 -0.25 0.24 -0.03 -0.09 0.06 24 1 0.00 0.06 -0.06 -0.04 -0.07 0.06 -0.16 -0.26 0.23 25 1 0.13 0.28 -0.26 -0.11 -0.29 0.26 -0.09 -0.26 0.24 26 1 0.01 0.07 -0.06 -0.04 -0.07 0.07 -0.15 -0.27 0.25 27 1 0.12 0.27 -0.23 -0.11 -0.27 0.24 -0.04 -0.10 0.10 22 23 24 A A A Frequencies -- 769.1206 821.0172 856.2887 Red. masses -- 1.8306 4.6475 3.5953 Frc consts -- 0.6380 1.8458 1.5532 IR Inten -- 22.9972 13.1177 9.5284 Dip. str. -- 119.2853 63.7402 44.3920 Rot. str. -- -129.1694 -7.4671 -23.6127 E-M angle -- 148.9726 109.0841 179.9990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.09 -0.05 0.11 0.09 -0.05 0.11 2 6 0.01 0.06 0.06 -0.09 0.03 0.01 -0.05 -0.03 -0.04 3 6 -0.01 -0.02 0.02 0.03 0.07 -0.05 0.05 0.07 -0.07 4 6 -0.03 0.03 0.05 0.02 0.05 -0.02 0.03 0.02 -0.03 5 6 0.02 -0.09 -0.08 0.03 -0.07 -0.07 -0.05 0.04 0.03 6 6 -0.03 0.06 0.01 0.04 -0.06 0.10 0.04 -0.06 0.09 7 6 0.03 -0.03 0.05 -0.15 0.21 -0.13 -0.19 0.04 -0.11 8 6 0.03 0.03 0.05 -0.15 -0.21 -0.13 0.19 0.04 0.11 9 6 0.02 0.09 -0.08 0.03 0.07 -0.07 0.05 0.04 -0.03 10 6 -0.03 -0.06 0.01 0.04 0.06 0.10 -0.04 -0.06 -0.09 11 6 -0.03 -0.02 -0.03 0.09 0.05 0.11 -0.09 -0.05 -0.11 12 6 0.01 -0.06 0.06 -0.09 -0.03 0.01 0.05 -0.03 0.04 13 6 -0.01 0.02 0.02 0.03 -0.07 -0.05 -0.05 0.07 0.07 14 6 -0.03 -0.03 0.05 0.02 -0.05 -0.02 -0.03 0.02 0.03 15 8 0.03 0.00 -0.02 0.00 0.00 0.12 0.00 -0.11 0.00 16 1 0.04 -0.27 -0.26 0.30 -0.11 -0.06 0.23 0.03 0.07 17 1 0.14 -0.26 -0.22 0.01 -0.17 -0.24 -0.10 0.12 0.05 18 1 0.08 -0.29 -0.24 0.17 -0.09 -0.14 0.09 0.18 0.09 19 1 0.05 -0.09 -0.06 -0.02 0.05 0.01 0.00 0.03 -0.01 20 1 0.03 -0.04 -0.07 0.02 -0.04 0.12 0.08 -0.17 -0.01 21 1 -0.04 0.09 0.10 -0.19 -0.05 -0.17 -0.42 0.20 0.01 22 1 -0.04 -0.09 0.10 -0.19 0.05 -0.17 0.42 0.20 -0.01 23 1 0.03 0.04 -0.07 0.02 0.04 0.12 -0.08 -0.17 0.01 24 1 0.04 0.27 -0.26 0.30 0.11 -0.06 -0.23 0.03 -0.07 25 1 0.14 0.26 -0.22 0.01 0.17 -0.24 0.10 0.12 -0.05 26 1 0.08 0.29 -0.24 0.17 0.09 -0.14 -0.09 0.18 -0.09 27 1 0.05 0.09 -0.06 -0.02 -0.05 0.01 0.00 0.03 0.01 25 26 27 A A A Frequencies -- 865.2678 866.0706 889.1199 Red. masses -- 1.2725 1.2622 6.3025 Frc consts -- 0.5613 0.5578 2.9355 IR Inten -- 1.0601 0.0435 22.1522 Dip. str. -- 4.8877 0.2006 99.3947 Rot. str. -- -2.8477 -0.6184 -0.6965 E-M angle -- 109.9433 179.9851 90.6004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 -0.02 0.04 0.03 -0.06 0.04 -0.10 2 6 0.00 0.01 0.00 0.00 0.01 0.01 0.05 0.01 0.00 3 6 0.01 -0.04 -0.02 0.01 -0.04 -0.03 -0.10 -0.09 0.09 4 6 0.01 -0.05 -0.03 0.01 -0.04 -0.03 -0.03 -0.03 0.05 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.06 0.02 0.01 6 6 -0.02 0.04 0.03 -0.02 0.04 0.03 -0.02 0.01 -0.05 7 6 0.02 0.02 -0.01 0.01 0.01 0.02 0.22 0.29 -0.11 8 6 0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.22 -0.29 -0.11 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 -0.02 0.01 10 6 -0.02 -0.04 0.03 0.02 0.04 -0.03 -0.02 -0.01 -0.05 11 6 -0.02 -0.04 0.03 0.02 0.04 -0.03 -0.06 -0.04 -0.10 12 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.05 -0.01 0.00 13 6 0.01 0.04 -0.02 -0.01 -0.04 0.03 -0.10 0.09 0.09 14 6 0.01 0.05 -0.03 -0.01 -0.04 0.03 -0.03 0.03 0.05 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.16 0.00 0.18 16 1 0.09 -0.25 -0.23 0.09 -0.26 -0.24 -0.21 0.10 0.03 17 1 0.01 -0.02 -0.02 0.02 -0.04 -0.03 0.04 0.05 -0.02 18 1 -0.11 0.22 0.20 -0.10 0.22 0.20 -0.17 -0.20 -0.08 19 1 -0.11 0.26 0.24 -0.12 0.27 0.25 0.03 -0.12 -0.03 20 1 0.09 -0.23 -0.23 0.08 -0.22 -0.22 -0.05 0.10 0.02 21 1 0.03 0.00 -0.01 0.03 -0.02 0.00 0.28 0.10 -0.15 22 1 0.03 0.00 -0.01 -0.03 -0.02 0.00 0.28 -0.10 -0.15 23 1 0.09 0.23 -0.23 -0.08 -0.22 0.22 -0.05 -0.10 0.02 24 1 0.09 0.25 -0.23 -0.09 -0.26 0.24 -0.21 -0.10 0.03 25 1 0.01 0.02 -0.02 -0.02 -0.04 0.03 0.04 -0.05 -0.02 26 1 -0.11 -0.22 0.20 0.10 0.22 -0.20 -0.17 0.20 -0.08 27 1 -0.11 -0.26 0.24 0.12 0.27 -0.25 0.03 0.12 -0.03 28 29 30 A A A Frequencies -- 890.4922 934.6188 943.0327 Red. masses -- 3.4279 1.3909 1.6535 Frc consts -- 1.6015 0.7158 0.8664 IR Inten -- 51.7849 3.2929 1.9351 Dip. str. -- 231.9961 14.0556 8.1861 Rot. str. -- 58.2364 -9.8317 0.3649 E-M angle -- 0.0451 168.2643 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 2 6 0.01 -0.04 -0.04 0.02 -0.05 -0.05 -0.03 0.05 0.04 3 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.00 4 6 0.00 0.02 0.01 -0.02 0.05 0.05 0.03 -0.05 -0.05 5 6 -0.02 0.04 0.03 0.01 -0.03 -0.03 -0.03 0.05 0.04 6 6 -0.01 0.01 0.03 -0.02 0.04 0.05 0.02 -0.05 -0.03 7 6 0.05 -0.17 -0.16 -0.01 0.02 0.00 -0.01 -0.05 -0.06 8 6 -0.05 -0.17 0.16 -0.01 -0.02 0.00 0.01 -0.05 0.06 9 6 0.02 0.04 -0.03 0.01 0.03 -0.03 0.03 0.05 -0.04 10 6 0.01 0.01 -0.03 -0.02 -0.04 0.05 -0.02 -0.05 0.03 11 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 12 6 -0.01 -0.04 0.04 0.02 0.05 -0.05 0.03 0.05 -0.04 13 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.02 0.00 14 6 0.00 0.02 -0.01 -0.02 -0.05 0.05 -0.03 -0.05 0.05 15 8 0.00 0.25 0.00 0.01 0.00 0.01 0.00 0.06 0.00 16 1 0.01 0.03 0.03 0.03 -0.03 -0.02 0.01 0.05 0.05 17 1 -0.11 0.25 0.22 -0.12 0.29 0.25 0.11 -0.28 -0.25 18 1 -0.05 0.15 0.12 -0.02 0.06 0.05 0.03 -0.02 -0.03 19 1 0.06 -0.15 -0.14 0.12 -0.29 -0.26 -0.12 0.29 0.25 20 1 0.10 -0.21 -0.16 0.10 -0.26 -0.25 -0.08 0.25 0.27 21 1 0.02 -0.28 -0.18 -0.05 0.05 0.02 -0.02 -0.10 -0.06 22 1 -0.02 -0.28 0.18 -0.05 -0.05 0.02 0.02 -0.10 0.06 23 1 -0.10 -0.21 0.16 0.10 0.26 -0.25 0.08 0.25 -0.27 24 1 -0.01 0.03 -0.03 0.03 0.03 -0.02 -0.01 0.05 -0.05 25 1 0.11 0.25 -0.22 -0.12 -0.29 0.25 -0.11 -0.28 0.25 26 1 0.05 0.15 -0.12 -0.02 -0.06 0.05 -0.03 -0.02 0.03 27 1 -0.06 -0.15 0.14 0.12 0.29 -0.26 0.12 0.29 -0.25 31 32 33 A A A Frequencies -- 981.8999 981.9178 1005.6149 Red. masses -- 1.3498 1.3482 1.2568 Frc consts -- 0.7668 0.7659 0.7488 IR Inten -- 0.1817 0.0325 0.3375 Dip. str. -- 0.7381 0.1319 1.3388 Rot. str. -- -0.4266 0.2221 -1.1786 E-M angle -- 121.7735 0.2449 140.3607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.03 0.02 -0.04 -0.03 0.02 -0.05 -0.04 2 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.05 0.04 3 6 0.02 -0.05 -0.04 -0.02 0.05 0.04 0.01 -0.03 -0.03 4 6 -0.02 0.04 0.03 0.02 -0.04 -0.03 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.04 -0.04 -0.02 0.04 0.04 -0.01 0.02 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.04 -0.04 0.02 0.04 -0.04 -0.01 -0.02 0.02 11 6 -0.02 -0.04 0.03 -0.02 -0.04 0.03 0.02 0.05 -0.04 12 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.04 13 6 0.02 0.05 -0.04 0.02 0.05 -0.04 0.01 0.03 -0.03 14 6 -0.02 -0.04 0.03 -0.02 -0.04 0.03 -0.01 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 -0.21 -0.20 -0.09 0.21 0.20 -0.11 0.27 0.26 17 1 0.03 -0.07 -0.06 -0.02 0.07 0.05 0.12 -0.27 -0.25 18 1 -0.12 0.28 0.25 0.11 -0.28 -0.25 -0.10 0.23 0.20 19 1 0.10 -0.23 -0.20 -0.10 0.23 0.20 0.04 -0.11 -0.10 20 1 -0.09 0.25 0.24 0.09 -0.25 -0.24 0.06 -0.17 -0.17 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 23 1 -0.09 -0.25 0.24 -0.09 -0.25 0.24 0.06 0.17 -0.17 24 1 0.08 0.21 -0.20 0.09 0.21 -0.20 -0.11 -0.27 0.26 25 1 0.03 0.07 -0.06 0.02 0.07 -0.05 0.12 0.27 -0.25 26 1 -0.12 -0.28 0.25 -0.11 -0.28 0.25 -0.10 -0.23 0.20 27 1 0.10 0.23 -0.20 0.10 0.23 -0.20 0.04 0.11 -0.10 34 35 36 A A A Frequencies -- 1005.7082 1013.7120 1013.7547 Red. masses -- 1.2571 6.1854 6.2089 Frc consts -- 0.7492 3.7450 3.7595 IR Inten -- 0.0278 0.3338 0.0149 Dip. str. -- 0.1103 1.3138 0.0586 Rot. str. -- 0.2585 -0.1712 0.0861 E-M angle -- 0.0673 168.7550 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.02 0.02 -0.03 0.02 -0.02 0.03 2 6 0.01 -0.04 -0.04 0.25 0.06 0.04 -0.25 -0.06 -0.04 3 6 -0.01 0.03 0.03 -0.01 -0.03 0.03 0.01 0.03 -0.03 4 6 0.01 -0.01 -0.01 -0.13 0.13 -0.21 0.13 -0.13 0.21 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.02 -0.02 -0.11 -0.20 0.16 0.12 0.20 -0.17 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 10 6 -0.01 -0.02 0.02 -0.11 0.20 0.16 -0.12 0.20 0.17 11 6 0.02 0.04 -0.04 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 12 6 -0.01 -0.04 0.04 0.25 -0.06 0.04 0.25 -0.06 0.04 13 6 0.01 0.03 -0.03 -0.01 0.03 0.03 -0.01 0.03 0.03 14 6 -0.01 -0.01 0.01 -0.13 -0.13 -0.21 -0.13 -0.13 -0.21 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.12 -0.27 -0.25 0.02 0.02 -0.04 -0.01 -0.02 0.04 17 1 -0.12 0.27 0.25 0.26 0.08 0.06 -0.26 -0.08 -0.06 18 1 0.10 -0.23 -0.20 0.02 -0.04 0.02 -0.02 0.04 -0.03 19 1 -0.04 0.11 0.10 -0.11 0.18 -0.22 0.11 -0.17 0.22 20 1 -0.06 0.17 0.17 -0.09 -0.19 0.21 0.09 0.20 -0.21 21 1 0.00 -0.01 -0.01 -0.04 0.00 0.02 0.03 -0.01 -0.02 22 1 0.00 -0.01 0.01 -0.04 0.00 0.02 -0.03 -0.01 0.02 23 1 0.06 0.17 -0.17 -0.09 0.19 0.21 -0.09 0.20 0.21 24 1 -0.12 -0.27 0.25 0.02 -0.02 -0.04 0.01 -0.02 -0.04 25 1 0.12 0.27 -0.25 0.26 -0.08 0.06 0.26 -0.08 0.06 26 1 -0.10 -0.23 0.20 0.02 0.04 0.02 0.02 0.04 0.03 27 1 0.04 0.11 -0.10 -0.11 -0.18 -0.22 -0.11 -0.17 -0.22 37 38 39 A A A Frequencies -- 1053.4363 1055.4690 1106.2239 Red. masses -- 2.2407 2.1280 1.5488 Frc consts -- 1.4651 1.3967 1.1167 IR Inten -- 1.3446 9.3260 5.2531 Dip. str. -- 5.0919 35.2500 18.9443 Rot. str. -- -1.3692 1.9206 -10.5829 E-M angle -- 179.9958 81.9452 179.9959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.10 0.01 -0.08 0.10 0.03 -0.01 0.03 2 6 0.10 0.02 0.02 0.10 0.03 0.02 0.00 0.04 -0.04 3 6 0.02 0.10 -0.10 0.01 0.09 -0.09 -0.04 -0.04 0.03 4 6 -0.04 -0.04 0.03 -0.04 -0.04 0.03 0.06 0.00 0.04 5 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 6 6 -0.03 0.02 -0.04 -0.03 0.02 -0.05 -0.06 -0.04 0.01 7 6 0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.03 -0.02 8 6 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.03 0.02 9 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 10 6 0.03 0.02 0.04 -0.03 -0.02 -0.05 0.06 -0.04 -0.01 11 6 -0.02 -0.08 -0.10 0.01 0.08 0.10 -0.03 -0.01 -0.03 12 6 -0.10 0.02 -0.02 0.10 -0.03 0.02 0.00 0.04 0.04 13 6 -0.02 0.10 0.10 0.01 -0.09 -0.09 0.04 -0.04 -0.03 14 6 0.04 -0.04 -0.03 -0.04 0.04 0.03 -0.06 0.00 -0.04 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 16 1 -0.21 -0.25 0.16 -0.21 -0.25 0.15 0.15 0.05 0.00 17 1 0.11 0.02 0.04 0.11 0.03 0.03 -0.01 0.25 -0.28 18 1 -0.20 0.13 -0.24 -0.22 0.12 -0.25 -0.19 -0.02 -0.06 19 1 -0.24 -0.17 0.07 -0.23 -0.17 0.08 0.24 0.10 -0.01 20 1 -0.24 0.06 -0.15 -0.25 0.08 -0.15 -0.31 0.02 -0.12 21 1 0.05 -0.05 -0.01 0.04 0.00 -0.01 0.08 -0.26 -0.11 22 1 -0.05 -0.05 0.01 0.04 0.00 -0.01 -0.08 -0.26 0.11 23 1 0.24 0.06 0.15 -0.25 -0.08 -0.15 0.31 0.02 0.12 24 1 0.21 -0.25 -0.16 -0.21 0.25 0.15 -0.15 0.05 0.00 25 1 -0.11 0.02 -0.04 0.11 -0.03 0.03 0.01 0.25 0.28 26 1 0.20 0.13 0.24 -0.22 -0.12 -0.25 0.19 -0.02 0.06 27 1 0.24 -0.17 -0.07 -0.23 0.17 0.08 -0.24 0.10 0.01 40 41 42 A A A Frequencies -- 1106.9175 1120.6661 1132.5220 Red. masses -- 1.4852 1.4286 1.2573 Frc consts -- 1.0722 1.0571 0.9501 IR Inten -- 4.6468 4.0698 1.9568 Dip. str. -- 16.7473 14.4879 6.8929 Rot. str. -- 7.8485 6.9858 -4.9607 E-M angle -- 47.5173 47.9181 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 0.00 -0.02 0.00 0.01 -0.01 2 6 0.00 0.03 -0.04 0.00 -0.02 0.03 -0.01 -0.01 0.01 3 6 -0.03 -0.03 0.02 0.03 0.03 -0.02 0.02 0.01 0.00 4 6 0.05 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.00 -0.01 5 6 -0.01 0.04 -0.01 -0.02 0.00 0.02 -0.02 -0.02 -0.01 6 6 -0.05 -0.03 0.01 0.05 0.02 0.00 0.02 0.01 0.01 7 6 0.03 -0.05 -0.05 0.03 -0.03 -0.07 -0.05 0.07 0.00 8 6 0.03 0.05 -0.05 0.03 0.03 -0.07 0.05 0.07 0.00 9 6 -0.01 -0.04 -0.01 -0.02 0.00 0.02 0.02 -0.02 0.01 10 6 -0.05 0.03 0.01 0.05 -0.02 0.00 -0.02 0.01 -0.01 11 6 0.03 0.02 0.03 -0.02 0.00 -0.02 0.00 0.01 0.01 12 6 0.00 -0.03 -0.04 0.00 0.02 0.03 0.01 -0.01 -0.01 13 6 -0.03 0.03 0.02 0.03 -0.03 -0.02 -0.02 0.01 0.00 14 6 0.05 0.01 0.03 -0.04 0.01 -0.02 0.03 0.00 0.01 15 8 0.00 0.00 0.04 0.00 0.00 0.06 0.00 -0.02 0.00 16 1 0.13 0.04 0.00 -0.11 -0.05 0.01 0.00 0.01 -0.01 17 1 -0.01 0.20 -0.23 0.00 -0.16 0.19 0.00 -0.08 0.09 18 1 -0.14 -0.02 -0.05 0.11 0.02 0.03 0.10 0.00 0.05 19 1 0.20 0.12 0.01 -0.19 -0.06 0.04 -0.09 -0.06 -0.01 20 1 -0.22 0.01 -0.07 0.24 -0.01 0.12 0.12 -0.02 0.06 21 1 -0.25 0.39 0.15 -0.23 0.46 0.13 0.19 -0.58 -0.24 22 1 -0.25 -0.39 0.15 -0.23 -0.46 0.13 -0.19 -0.58 0.24 23 1 -0.22 -0.01 -0.07 0.24 0.01 0.12 -0.12 -0.02 -0.06 24 1 0.13 -0.04 0.00 -0.11 0.05 0.01 0.00 0.01 0.01 25 1 -0.01 -0.20 -0.23 0.00 0.16 0.19 0.00 -0.08 -0.09 26 1 -0.14 0.02 -0.05 0.11 -0.02 0.03 -0.10 0.00 -0.05 27 1 0.20 -0.12 0.01 -0.19 0.06 0.04 0.09 -0.06 0.01 43 44 45 A A A Frequencies -- 1192.0037 1192.0249 1203.6627 Red. masses -- 1.1062 1.1072 3.1750 Frc consts -- 0.9260 0.9269 2.7102 IR Inten -- 0.6786 0.0485 1.1999 Dip. str. -- 2.2711 0.1622 3.9769 Rot. str. -- 0.4603 -0.3109 -4.2767 E-M angle -- 54.5699 179.7930 179.9976 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 0.02 -0.01 -0.06 0.02 -0.05 2 6 0.00 -0.03 0.03 0.00 -0.03 0.04 0.02 0.00 0.01 3 6 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.04 -0.04 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.08 0.03 6 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 -0.17 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.04 0.17 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.08 -0.03 10 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.04 0.01 0.00 11 6 0.03 -0.02 -0.01 -0.03 0.02 0.01 0.06 0.02 0.05 12 6 0.00 0.03 0.03 0.00 -0.03 -0.04 -0.02 0.00 -0.01 13 6 -0.03 0.00 -0.02 0.03 0.00 0.02 0.04 -0.04 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 16 1 0.29 0.19 -0.08 0.29 0.19 -0.08 -0.16 -0.04 -0.03 17 1 0.02 -0.31 0.35 0.02 -0.31 0.36 0.02 -0.04 0.06 18 1 -0.29 0.04 -0.18 -0.29 0.04 -0.18 -0.08 -0.04 0.01 19 1 0.09 0.06 -0.03 0.08 0.06 -0.03 -0.42 -0.29 0.15 20 1 -0.12 0.02 -0.07 -0.12 0.02 -0.07 -0.17 0.07 -0.10 21 1 0.00 0.02 0.00 0.00 0.00 -0.01 -0.10 0.06 -0.14 22 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.10 0.06 0.14 23 1 -0.12 -0.02 -0.07 0.12 0.02 0.07 0.17 0.07 0.10 24 1 0.29 -0.19 -0.08 -0.29 0.19 0.08 0.16 -0.04 0.03 25 1 0.02 0.31 0.35 -0.02 -0.31 -0.35 -0.02 -0.04 -0.06 26 1 -0.29 -0.04 -0.18 0.29 0.04 0.18 0.08 -0.04 -0.01 27 1 0.09 -0.06 -0.03 -0.08 0.06 0.03 0.42 -0.29 -0.15 46 47 48 A A A Frequencies -- 1209.2359 1210.6406 1247.9777 Red. masses -- 1.1355 1.1857 2.4973 Frc consts -- 0.9782 1.0239 2.2915 IR Inten -- 1.3381 0.0908 0.4663 Dip. str. -- 4.4146 0.2992 1.4906 Rot. str. -- 3.0082 -0.6172 -0.6329 E-M angle -- 58.7572 179.9891 116.9644 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.03 -0.02 0.00 -0.06 0.01 -0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 -0.01 0.02 -0.04 0.00 -0.02 -0.04 -0.04 0.03 4 6 -0.03 -0.02 0.01 0.03 0.02 -0.01 0.03 0.00 0.01 5 6 0.03 0.01 0.00 0.02 0.01 0.00 0.20 0.07 0.01 6 6 -0.03 0.00 -0.02 0.04 0.00 0.02 0.05 0.00 0.03 7 6 -0.01 0.00 -0.01 0.00 0.01 -0.03 -0.09 -0.02 -0.02 8 6 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.09 0.02 -0.02 9 6 0.03 -0.01 0.00 -0.02 0.01 0.00 0.20 -0.07 0.01 10 6 -0.03 0.00 -0.02 -0.04 0.00 -0.02 0.05 0.00 0.03 11 6 0.02 -0.02 -0.01 0.03 -0.02 0.00 -0.06 -0.01 -0.04 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.03 0.01 0.02 0.04 0.00 0.02 -0.04 0.04 0.03 14 6 -0.03 0.02 0.01 -0.03 0.02 0.01 0.03 0.00 0.01 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 16 1 0.24 0.17 -0.08 -0.30 -0.19 0.08 -0.23 -0.10 0.00 17 1 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.03 18 1 0.28 -0.04 0.18 -0.32 0.04 -0.19 -0.28 -0.02 -0.11 19 1 -0.32 -0.21 0.09 0.25 0.16 -0.07 -0.19 -0.16 0.08 20 1 -0.31 0.06 -0.18 0.30 -0.05 0.18 -0.02 0.01 -0.03 21 1 -0.06 0.01 0.01 0.03 -0.01 -0.04 -0.42 -0.17 0.05 22 1 -0.06 -0.01 0.01 -0.03 -0.01 0.04 -0.42 0.17 0.05 23 1 -0.31 -0.06 -0.18 -0.30 -0.05 -0.18 -0.02 -0.01 -0.03 24 1 0.24 -0.17 -0.08 0.30 -0.19 -0.08 -0.23 0.10 0.00 25 1 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.03 26 1 0.28 0.04 0.18 0.32 0.04 0.19 -0.28 0.02 -0.11 27 1 -0.32 0.21 0.09 -0.25 0.16 0.07 -0.19 0.16 0.08 49 50 51 A A A Frequencies -- 1282.5272 1325.6990 1343.2785 Red. masses -- 1.6061 2.1532 2.5507 Frc consts -- 1.5565 2.2296 2.7117 IR Inten -- 3.9001 19.1678 0.7457 Dip. str. -- 12.1314 57.6812 2.2145 Rot. str. -- 26.8601 4.6355 7.8728 E-M angle -- 90.0000 76.8213 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 0.05 -0.04 -0.06 -0.07 0.04 2 6 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 0.03 -0.04 3 6 0.00 0.02 -0.02 -0.07 0.01 -0.04 0.08 -0.01 0.05 4 6 -0.01 0.00 -0.01 0.04 0.04 -0.03 -0.05 -0.04 0.03 5 6 -0.05 -0.04 0.03 0.06 -0.09 0.12 -0.06 0.10 -0.14 6 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 0.02 -0.02 0.03 7 6 0.05 0.03 -0.11 -0.08 -0.01 -0.02 0.09 0.02 -0.02 8 6 -0.05 0.03 0.11 -0.08 0.01 -0.02 -0.09 0.02 0.02 9 6 0.05 -0.04 -0.03 0.06 0.09 0.12 0.06 0.10 0.14 10 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 11 6 -0.02 0.01 0.00 0.04 -0.05 -0.04 0.06 -0.07 -0.04 12 6 0.00 -0.01 -0.01 0.00 0.03 0.03 0.00 0.03 0.04 13 6 0.00 0.02 0.02 -0.07 -0.01 -0.04 -0.08 -0.01 -0.05 14 6 0.01 0.00 0.01 0.04 -0.04 -0.03 0.05 -0.04 -0.03 15 8 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.04 0.00 16 1 0.01 0.00 0.01 -0.27 -0.15 0.04 0.32 0.19 -0.05 17 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 18 1 0.14 0.00 0.06 0.15 -0.02 0.10 -0.20 0.03 -0.12 19 1 0.09 0.09 -0.04 0.16 0.13 -0.07 -0.21 -0.15 0.07 20 1 -0.04 0.02 -0.03 -0.28 0.06 -0.19 0.31 -0.07 0.20 21 1 0.53 0.31 -0.23 0.26 0.28 -0.09 0.11 0.10 -0.01 22 1 -0.53 0.31 0.23 0.26 -0.28 -0.09 -0.11 0.10 0.01 23 1 0.04 0.02 0.03 -0.28 -0.06 -0.19 -0.31 -0.07 -0.20 24 1 -0.01 0.00 -0.01 -0.27 0.15 0.04 -0.32 0.19 0.05 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.03 26 1 -0.14 0.00 -0.06 0.15 0.02 0.10 0.20 0.03 0.12 27 1 -0.09 0.09 0.04 0.16 -0.13 -0.07 0.21 -0.15 -0.07 52 53 54 A A A Frequencies -- 1363.9430 1364.0459 1395.2823 Red. masses -- 2.1420 2.1328 1.3949 Frc consts -- 2.3478 2.3381 1.6000 IR Inten -- 1.0708 0.0365 9.5789 Dip. str. -- 3.1321 0.1069 27.3880 Rot. str. -- -4.6257 2.1234 -1.8397 E-M angle -- 111.7062 0.2476 96.9684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 -0.05 -0.03 0.01 -0.05 -0.03 0.01 2 6 0.01 -0.08 0.09 -0.01 0.08 -0.09 0.00 0.01 -0.01 3 6 -0.05 0.00 -0.03 0.05 0.00 0.03 0.04 -0.01 0.03 4 6 0.10 0.06 -0.02 -0.10 -0.06 0.02 -0.01 0.00 0.00 5 6 0.00 -0.02 0.02 0.00 0.02 -0.02 0.03 0.03 -0.04 6 6 -0.11 0.01 -0.06 0.11 -0.01 0.06 0.02 0.00 0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.03 0.01 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.07 0.03 0.01 9 6 0.00 0.02 0.02 0.00 0.02 0.02 0.03 -0.03 -0.04 10 6 -0.11 -0.01 -0.06 -0.11 -0.01 -0.06 0.02 0.00 0.01 11 6 0.05 -0.03 -0.01 0.05 -0.03 -0.01 -0.05 0.03 0.01 12 6 0.01 0.08 0.09 0.01 0.08 0.09 0.00 -0.01 -0.01 13 6 -0.05 0.00 -0.03 -0.05 0.00 -0.03 0.04 0.01 0.03 14 6 0.10 -0.06 -0.02 0.10 -0.06 -0.02 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.03 16 1 0.13 0.08 -0.03 -0.14 -0.08 0.03 0.12 0.09 -0.04 17 1 -0.01 0.19 -0.22 0.01 -0.19 0.22 0.00 0.07 -0.08 18 1 -0.12 0.01 -0.07 0.11 -0.01 0.07 -0.18 0.01 -0.10 19 1 -0.32 -0.22 0.10 0.32 0.22 -0.10 -0.13 -0.08 0.02 20 1 0.33 -0.07 0.21 -0.34 0.07 -0.21 0.06 -0.01 0.03 21 1 -0.02 0.00 0.01 0.01 0.01 0.00 0.50 0.32 -0.14 22 1 -0.02 0.00 0.01 -0.01 0.01 0.00 0.50 -0.32 -0.14 23 1 0.33 0.07 0.21 0.34 0.07 0.21 0.06 0.01 0.03 24 1 0.13 -0.08 -0.03 0.14 -0.08 -0.03 0.12 -0.09 -0.04 25 1 -0.01 -0.19 -0.22 -0.01 -0.19 -0.22 0.00 -0.07 -0.08 26 1 -0.12 -0.01 -0.07 -0.11 -0.01 -0.07 -0.18 -0.01 -0.10 27 1 -0.32 0.22 0.10 -0.32 0.22 0.10 -0.13 0.08 0.02 55 56 57 A A A Frequencies -- 1452.8781 1493.8520 1507.1350 Red. masses -- 2.2433 2.1767 2.2190 Frc consts -- 2.7900 2.8620 2.9697 IR Inten -- 6.1165 11.9465 24.8745 Dip. str. -- 16.7949 31.9038 65.8430 Rot. str. -- 10.7901 55.0847 -100.6213 E-M angle -- 0.0006 5.9720 179.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.09 -0.02 -0.02 0.07 0.01 0.02 2 6 0.01 0.02 -0.02 0.00 -0.06 0.07 -0.01 0.06 -0.07 3 6 -0.07 0.00 -0.04 0.09 0.03 0.01 -0.07 -0.04 0.01 4 6 0.01 -0.03 0.03 -0.06 0.01 -0.04 0.07 0.01 0.02 5 6 -0.04 0.02 -0.03 0.00 -0.07 0.09 0.01 0.07 -0.08 6 6 -0.05 -0.02 0.00 0.06 0.04 -0.02 -0.05 -0.04 0.02 7 6 0.16 0.06 -0.05 0.01 0.02 -0.02 -0.09 -0.05 0.05 8 6 -0.16 0.06 0.05 0.01 -0.02 -0.02 0.09 -0.05 -0.05 9 6 0.04 0.02 0.03 0.00 0.07 0.09 -0.01 0.07 0.08 10 6 0.05 -0.02 0.00 0.06 -0.04 -0.02 0.05 -0.04 -0.02 11 6 -0.07 0.02 -0.01 -0.09 0.02 -0.02 -0.07 0.01 -0.02 12 6 -0.01 0.02 0.02 0.00 0.06 0.07 0.01 0.06 0.07 13 6 0.07 0.00 0.04 0.09 -0.03 0.01 0.07 -0.04 -0.01 14 6 -0.01 -0.03 -0.03 -0.06 -0.01 -0.04 -0.07 0.01 -0.02 15 8 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 16 1 -0.11 -0.11 0.07 0.17 0.17 -0.11 -0.16 -0.15 0.09 17 1 0.02 -0.18 0.21 -0.02 0.29 -0.33 0.01 -0.25 0.28 18 1 0.26 -0.04 0.17 -0.20 0.08 -0.18 0.10 -0.07 0.12 19 1 0.08 0.02 0.03 0.09 0.12 -0.09 -0.14 -0.14 0.09 20 1 0.05 -0.03 0.07 -0.10 0.08 -0.12 0.07 -0.07 0.09 21 1 -0.42 -0.19 0.12 -0.19 -0.09 0.04 0.35 0.16 -0.07 22 1 0.42 -0.19 -0.12 -0.19 0.09 0.04 -0.35 0.16 0.07 23 1 -0.05 -0.03 -0.07 -0.10 -0.08 -0.12 -0.07 -0.07 -0.09 24 1 0.11 -0.11 -0.07 0.17 -0.17 -0.11 0.16 -0.15 -0.09 25 1 -0.02 -0.18 -0.21 -0.02 -0.29 -0.33 -0.01 -0.25 -0.28 26 1 -0.26 -0.04 -0.17 -0.20 -0.08 -0.18 -0.10 -0.07 -0.12 27 1 -0.08 0.02 -0.03 0.09 -0.12 -0.09 0.14 -0.14 -0.09 58 59 60 A A A Frequencies -- 1539.7111 1539.9974 1638.1174 Red. masses -- 2.3266 2.2812 5.5498 Frc consts -- 3.2498 3.1875 8.7745 IR Inten -- 0.0798 31.9389 0.8416 Dip. str. -- 0.2068 82.7385 2.0495 Rot. str. -- 0.1228 -0.7013 -1.4503 E-M angle -- 0.1936 91.0375 123.8084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.04 0.08 0.07 -0.04 0.03 0.10 -0.10 2 6 0.07 0.02 0.01 -0.07 -0.02 -0.01 0.01 -0.17 0.19 3 6 -0.09 0.03 -0.07 0.08 -0.03 0.07 -0.06 0.08 -0.12 4 6 -0.04 -0.05 0.04 0.04 0.06 -0.04 -0.06 -0.11 0.09 5 6 0.10 0.02 0.02 -0.10 -0.02 -0.02 -0.01 0.14 -0.17 6 6 -0.05 0.04 -0.06 0.04 -0.04 0.06 0.08 -0.07 0.11 7 6 -0.05 -0.02 0.00 0.03 0.00 0.01 0.00 -0.01 0.02 8 6 0.05 -0.02 0.00 0.03 0.00 0.01 0.00 0.01 0.02 9 6 -0.10 0.02 -0.02 -0.10 0.02 -0.02 -0.01 -0.14 -0.17 10 6 0.05 0.04 0.06 0.04 0.04 0.06 0.08 0.07 0.11 11 6 0.08 -0.07 -0.04 0.08 -0.07 -0.04 0.03 -0.10 -0.10 12 6 -0.07 0.02 -0.01 -0.07 0.02 -0.01 0.01 0.17 0.19 13 6 0.09 0.03 0.07 0.08 0.03 0.07 -0.06 -0.08 -0.12 14 6 0.04 -0.05 -0.04 0.04 -0.06 -0.04 -0.06 0.11 0.09 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.29 0.17 -0.05 -0.30 -0.18 0.06 -0.16 -0.01 -0.06 17 1 0.09 0.01 0.03 -0.09 -0.03 -0.01 -0.01 0.23 -0.26 18 1 0.30 -0.02 0.16 -0.30 0.02 -0.16 0.17 0.06 0.01 19 1 0.27 0.14 -0.04 -0.28 -0.15 0.04 0.20 0.06 0.02 20 1 0.29 -0.02 0.13 -0.28 0.01 -0.13 -0.20 -0.03 -0.05 21 1 0.03 0.02 -0.02 0.02 -0.01 0.01 0.13 0.05 -0.02 22 1 -0.03 0.02 0.02 0.02 0.01 0.01 0.13 -0.05 -0.02 23 1 -0.29 -0.02 -0.13 -0.28 -0.01 -0.13 -0.20 0.03 -0.05 24 1 -0.29 0.17 0.05 -0.30 0.18 0.06 -0.16 0.01 -0.06 25 1 -0.09 0.01 -0.03 -0.09 0.03 -0.01 -0.01 -0.23 -0.26 26 1 -0.30 -0.02 -0.16 -0.30 -0.02 -0.16 0.17 -0.06 0.01 27 1 -0.27 0.14 0.04 -0.28 0.15 0.04 0.20 -0.06 0.02 61 62 63 A A A Frequencies -- 1639.5373 1660.4844 1661.1009 Red. masses -- 5.5307 5.4769 5.5205 Frc consts -- 8.7594 8.8972 8.9747 IR Inten -- 0.1549 0.0064 16.4860 Dip. str. -- 0.3769 0.0155 39.5937 Rot. str. -- 1.6336 -0.1433 -0.7540 E-M angle -- 90.0000 179.9434 92.6451 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 -0.10 -0.18 -0.08 0.00 0.18 0.08 -0.01 2 6 0.01 -0.16 0.19 0.09 0.02 0.02 -0.09 -0.03 -0.01 3 6 -0.05 0.08 -0.12 -0.18 -0.01 -0.07 0.18 0.02 0.07 4 6 -0.06 -0.11 0.09 0.20 0.09 -0.01 -0.20 -0.10 0.01 5 6 0.00 0.15 -0.17 -0.15 -0.04 -0.03 0.15 0.04 0.02 6 6 0.07 -0.07 0.11 0.20 0.01 0.08 -0.20 -0.01 -0.08 7 6 -0.02 -0.03 0.03 0.02 0.01 0.01 -0.03 0.00 0.00 8 6 0.02 -0.03 -0.03 -0.02 0.01 -0.01 -0.03 0.00 0.00 9 6 0.00 0.15 0.17 0.15 -0.04 0.03 0.15 -0.04 0.02 10 6 -0.07 -0.07 -0.11 -0.20 0.01 -0.08 -0.20 0.01 -0.08 11 6 -0.04 0.10 0.10 0.18 -0.08 0.00 0.18 -0.08 -0.01 12 6 -0.01 -0.16 -0.19 -0.09 0.02 -0.02 -0.09 0.03 -0.01 13 6 0.05 0.08 0.12 0.18 -0.01 0.07 0.18 -0.02 0.07 14 6 0.06 -0.11 -0.09 -0.20 0.09 0.01 -0.20 0.10 0.01 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.02 -0.05 0.15 0.15 -0.09 -0.15 -0.15 0.09 17 1 -0.01 0.22 -0.25 0.10 0.03 0.02 -0.10 -0.02 -0.02 18 1 0.17 0.06 0.01 0.16 -0.07 0.15 -0.15 0.07 -0.15 19 1 0.20 0.06 0.02 -0.21 -0.18 0.11 0.22 0.18 -0.11 20 1 -0.19 -0.04 -0.05 -0.22 0.08 -0.18 0.22 -0.08 0.18 21 1 0.16 0.07 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.01 22 1 -0.16 0.07 0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 23 1 0.19 -0.04 0.05 0.22 0.08 0.18 0.22 0.08 0.18 24 1 0.16 -0.02 0.05 -0.15 0.15 0.09 -0.15 0.15 0.09 25 1 0.01 0.22 0.25 -0.10 0.03 -0.02 -0.10 0.02 -0.02 26 1 -0.17 0.06 -0.01 -0.16 -0.07 -0.15 -0.15 -0.07 -0.15 27 1 -0.20 0.06 -0.02 0.21 -0.18 -0.11 0.22 -0.18 -0.11 64 65 66 A A A Frequencies -- 3117.2284 3122.8418 3175.6411 Red. masses -- 1.0900 1.0869 1.0872 Frc consts -- 6.2403 6.2449 6.4596 IR Inten -- 2.3658 51.5128 18.2066 Dip. str. -- 3.0277 65.8071 22.8721 Rot. str. -- -10.8640 10.0338 6.5436 E-M angle -- 179.9861 57.8303 63.2866 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 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 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 -0.02 0.01 -0.06 -0.02 0.01 -0.05 0.00 0.00 0.00 8 6 0.02 0.01 0.06 -0.02 -0.01 -0.05 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.09 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.21 0.17 19 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.27 0.24 -0.40 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 21 1 0.25 -0.14 0.64 0.24 -0.14 0.65 -0.01 0.00 -0.02 22 1 -0.25 -0.14 -0.64 0.24 0.14 0.65 -0.01 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.10 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.05 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.24 0.20 27 1 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.31 -0.28 -0.46 67 68 69 A A A Frequencies -- 3175.6418 3183.4589 3183.5323 Red. masses -- 1.0871 1.0873 1.0873 Frc consts -- 6.4595 6.4921 6.4925 IR Inten -- 0.6109 0.4625 0.4756 Dip. str. -- 0.7675 0.5796 0.5960 Rot. str. -- -6.8001 -0.2663 -0.3408 E-M angle -- 158.4406 98.5892 179.9079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.02 -0.02 0.03 2 6 0.01 0.00 0.00 0.03 0.01 0.01 -0.03 -0.01 -0.01 3 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 -0.04 0.01 -0.01 0.02 -0.01 0.01 -0.02 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 -0.01 0.01 0.01 0.01 -0.01 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 6 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 -0.01 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 0.00 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 12 6 -0.01 0.00 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 13 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.02 0.03 0.01 0.01 0.02 0.01 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 -0.06 0.10 0.24 -0.22 0.35 -0.24 0.22 -0.35 17 1 -0.18 -0.05 -0.03 -0.36 -0.09 -0.07 0.36 0.09 0.07 18 1 0.15 0.24 -0.20 0.04 0.05 -0.04 -0.03 -0.05 0.04 19 1 0.31 -0.28 0.46 -0.14 0.12 -0.21 0.14 -0.12 0.21 20 1 0.02 0.03 -0.03 0.09 0.14 -0.11 -0.09 -0.14 0.11 21 1 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 -0.02 0.03 0.02 0.09 -0.14 -0.11 0.09 -0.14 -0.11 24 1 -0.06 -0.06 -0.09 0.24 0.22 0.35 0.24 0.22 0.35 25 1 0.16 -0.04 0.03 -0.36 0.09 -0.07 -0.36 0.09 -0.07 26 1 -0.14 0.21 0.17 0.04 -0.05 -0.04 0.03 -0.05 -0.04 27 1 -0.27 -0.24 -0.40 -0.14 -0.12 -0.21 -0.14 -0.12 -0.21 70 71 72 A A A Frequencies -- 3193.3393 3193.3467 3203.1909 Red. masses -- 1.0913 1.0913 1.0940 Frc consts -- 6.5567 6.5568 6.6135 IR Inten -- 43.1567 9.9972 40.5088 Dip. str. -- 53.9152 12.4894 50.4514 Rot. str. -- 69.0534 -69.2861 90.9550 E-M angle -- 43.2302 179.8635 46.2880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.01 2 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 0.01 3 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.01 0.02 -0.02 4 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 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 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.02 0.03 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.02 11 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.00 -0.01 12 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 0.01 13 6 -0.02 0.02 0.02 -0.02 0.02 0.02 0.01 -0.02 -0.02 14 6 0.01 0.01 0.02 0.01 0.01 0.02 -0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 0.15 -0.25 0.17 -0.15 0.25 0.05 -0.04 0.07 17 1 -0.30 -0.08 -0.05 0.30 0.08 0.05 -0.29 -0.07 -0.05 18 1 0.18 0.28 -0.23 -0.18 -0.28 0.23 -0.17 -0.26 0.22 19 1 -0.12 0.10 -0.17 0.12 -0.10 0.17 0.07 -0.06 0.10 20 1 -0.12 -0.19 0.15 0.12 0.19 -0.15 -0.22 -0.34 0.27 21 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.12 0.19 0.15 -0.12 0.19 0.15 -0.22 0.34 0.27 24 1 -0.17 -0.15 -0.25 -0.17 -0.15 -0.24 0.05 0.04 0.07 25 1 -0.30 0.08 -0.05 -0.30 0.08 -0.05 -0.29 0.07 -0.05 26 1 0.18 -0.28 -0.23 0.18 -0.28 -0.23 -0.17 0.26 0.22 27 1 -0.12 -0.10 -0.17 -0.12 -0.10 -0.17 0.07 0.06 0.10 73 74 75 A A A Frequencies -- 3203.2208 3210.0330 3210.1245 Red. masses -- 1.0939 1.0978 1.0979 Frc consts -- 6.6132 6.6651 6.6658 IR Inten -- 28.8568 40.2221 0.0188 Dip. str. -- 35.9392 49.9876 0.0233 Rot. str. -- -92.6122 0.3377 1.2817 E-M angle -- 179.9114 83.6768 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.02 0.02 -0.02 2 6 0.03 0.01 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 3 6 0.01 0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 4 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 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 0.02 0.03 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.02 -0.02 0.02 0.02 -0.02 0.02 0.02 11 6 0.01 0.00 0.01 0.02 0.01 0.02 0.02 0.02 0.02 12 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 13 6 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 14 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.05 0.07 -0.18 0.16 -0.26 0.18 -0.16 0.26 17 1 -0.28 -0.07 -0.05 -0.35 -0.09 -0.06 0.35 0.09 0.06 18 1 -0.17 -0.26 0.21 -0.12 -0.19 0.15 0.12 0.19 -0.16 19 1 0.07 -0.06 0.10 0.05 -0.04 0.07 -0.05 0.04 -0.07 20 1 -0.22 -0.34 0.27 0.18 0.28 -0.21 -0.17 -0.27 0.21 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.22 -0.34 -0.27 0.18 -0.28 -0.21 0.17 -0.27 -0.21 24 1 -0.05 -0.05 -0.08 -0.18 -0.16 -0.26 -0.18 -0.16 -0.26 25 1 0.28 -0.07 0.05 -0.35 0.09 -0.06 -0.35 0.09 -0.06 26 1 0.17 -0.26 -0.21 -0.12 0.19 0.15 -0.12 0.19 0.16 27 1 -0.07 -0.06 -0.10 0.05 0.04 0.07 0.05 0.04 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 196.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 936.876217004.956027104.31299 X 1.00000 0.00000 0.00276 Y 0.00000 1.00000 0.00000 Z -0.00276 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09245 0.01236 0.01219 Rotational constants (GHZ): 1.92634 0.25764 0.25403 Zero-point vibrational energy 578213.0 (Joules/Mol) 138.19622 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.82 79.14 82.44 140.90 242.50 (Kelvin) 319.42 339.65 494.35 542.88 600.25 600.26 628.43 737.72 759.19 902.63 908.33 908.89 914.46 1025.96 1026.60 1096.39 1106.59 1181.26 1232.01 1244.93 1246.08 1279.24 1281.22 1344.71 1356.81 1412.73 1412.76 1446.85 1446.99 1458.50 1458.57 1515.66 1518.58 1591.61 1592.61 1612.39 1629.44 1715.03 1715.06 1731.80 1739.82 1741.84 1795.56 1845.27 1907.38 1932.68 1962.41 1962.56 2007.50 2090.36 2149.32 2168.43 2215.30 2215.71 2356.88 2358.93 2389.06 2389.95 4484.99 4493.07 4569.03 4569.03 4580.28 4580.39 4594.50 4594.51 4608.67 4608.71 4618.52 4618.65 Zero-point correction= 0.220230 (Hartree/Particle) Thermal correction to Energy= 0.231924 Thermal correction to Enthalpy= 0.232868 Thermal correction to Gibbs Free Energy= 0.180815 Sum of electronic and zero-point Energies= -615.730268 Sum of electronic and thermal Energies= -615.718573 Sum of electronic and thermal Enthalpies= -615.717629 Sum of electronic and thermal Free Energies= -615.769682 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.535 46.661 109.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 32.211 Vibrational 143.757 40.700 35.619 Vibration 1 0.594 1.982 5.355 Vibration 2 0.596 1.976 4.629 Vibration 3 0.596 1.975 4.548 Vibration 4 0.603 1.951 3.495 Vibration 5 0.625 1.881 2.452 Vibration 6 0.648 1.808 1.943 Vibration 7 0.655 1.786 1.832 Vibration 8 0.722 1.588 1.195 Vibration 9 0.748 1.518 1.050 Vibration 10 0.780 1.433 0.902 Vibration 11 0.780 1.433 0.902 Vibration 12 0.797 1.390 0.837 Vibration 13 0.868 1.222 0.627 Vibration 14 0.883 1.189 0.592 Q Log10(Q) Ln(Q) Total Bot 0.677763D-83 -83.168922 -191.503521 Total V=0 0.134739D+19 18.129493 41.744701 Vib (Bot) 0.256917D-97 -97.590208 -224.709758 Vib (Bot) 1 0.543089D+01 0.734871 1.692103 Vib (Bot) 2 0.375651D+01 0.574785 1.323491 Vib (Bot) 3 0.360489D+01 0.556892 1.282290 Vib (Bot) 4 0.209653D+01 0.321501 0.740283 Vib (Bot) 5 0.119626D+01 0.077825 0.179198 Vib (Bot) 6 0.890216D+00 -0.050505 -0.116291 Vib (Bot) 7 0.832083D+00 -0.079834 -0.183824 Vib (Bot) 8 0.539198D+00 -0.268252 -0.617673 Vib (Bot) 9 0.480074D+00 -0.318692 -0.733816 Vib (Bot) 10 0.421780D+00 -0.374914 -0.863272 Vib (Bot) 11 0.421770D+00 -0.374924 -0.863294 Vib (Bot) 12 0.396792D+00 -0.401437 -0.924342 Vib (Bot) 13 0.316896D+00 -0.499083 -1.149180 Vib (Bot) 14 0.303748D+00 -0.517486 -1.191556 Vib (V=0) 0.510749D+04 3.708208 8.538464 Vib (V=0) 1 0.595386D+01 0.774798 1.784039 Vib (V=0) 2 0.428964D+01 0.632421 1.456203 Vib (V=0) 3 0.413940D+01 0.616937 1.420550 Vib (V=0) 4 0.265533D+01 0.424118 0.976568 Vib (V=0) 5 0.179655D+01 0.254438 0.585866 Vib (V=0) 6 0.152102D+01 0.182135 0.419382 Vib (V=0) 7 0.147075D+01 0.167540 0.385775 Vib (V=0) 8 0.123535D+01 0.091789 0.211351 Vib (V=0) 9 0.119316D+01 0.076699 0.176605 Vib (V=0) 10 0.115414D+01 0.062258 0.143355 Vib (V=0) 11 0.115413D+01 0.062256 0.143350 Vib (V=0) 12 0.113831D+01 0.056262 0.129548 Vib (V=0) 13 0.109197D+01 0.038209 0.087979 Vib (V=0) 14 0.108503D+01 0.035443 0.081610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107928D+09 8.033134 18.496976 Rotational 0.244428D+07 6.388151 14.709262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009784 -0.000011103 -0.000009522 2 6 -0.000008494 0.000021449 0.000002929 3 6 0.000006976 -0.000005958 0.000003315 4 6 0.000001039 0.000008264 -0.000010816 5 6 -0.000016546 -0.000015725 -0.000015204 6 6 0.000032683 0.000004666 -0.000005433 7 6 0.000017386 0.000061668 0.000069460 8 6 -0.000066595 -0.000064460 0.000017464 9 6 0.000021034 0.000016031 0.000007127 10 6 -0.000011949 -0.000003483 -0.000031029 11 6 0.000012831 0.000011230 0.000004089 12 6 0.000002452 -0.000021754 0.000007645 13 6 -0.000006541 0.000005986 -0.000003944 14 6 0.000008920 -0.000007692 -0.000006812 15 8 0.000020102 0.000001111 -0.000035487 16 1 -0.000000984 0.000006442 -0.000000012 17 1 -0.000003213 0.000003097 0.000000267 18 1 -0.000003042 0.000001963 -0.000001003 19 1 -0.000004393 -0.000004626 0.000006059 20 1 -0.000012831 -0.000001166 0.000010181 21 1 -0.000000641 -0.000018932 -0.000026047 22 1 0.000022130 0.000020155 -0.000011870 23 1 -0.000002164 0.000000298 0.000016290 24 1 0.000000701 -0.000006454 0.000000512 25 1 0.000001512 -0.000003201 0.000002745 26 1 0.000002476 -0.000001995 0.000001992 27 1 -0.000003066 0.000004188 0.000007102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069460 RMS 0.000018727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022273 RMS 0.000006877 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. ITU= 0 Eigenvalues --- 0.00289 0.00295 0.01624 0.01637 0.01755 Eigenvalues --- 0.01755 0.01758 0.01759 0.02078 0.02086 Eigenvalues --- 0.02391 0.02392 0.02472 0.02472 0.02651 Eigenvalues --- 0.02674 0.02793 0.02802 0.02833 0.02850 Eigenvalues --- 0.02871 0.03081 0.04180 0.09832 0.10197 Eigenvalues --- 0.10746 0.11060 0.11061 0.11592 0.11683 Eigenvalues --- 0.12035 0.12040 0.12378 0.12389 0.12853 Eigenvalues --- 0.12877 0.13888 0.18883 0.18942 0.19176 Eigenvalues --- 0.19256 0.19355 0.19486 0.19506 0.20222 Eigenvalues --- 0.22213 0.23891 0.26130 0.28028 0.29445 Eigenvalues --- 0.29655 0.33365 0.33984 0.34922 0.34955 Eigenvalues --- 0.35645 0.35651 0.35943 0.35944 0.36013 Eigenvalues --- 0.36020 0.36158 0.36158 0.36562 0.36622 Eigenvalues --- 0.41747 0.41766 0.42386 0.42430 0.46978 Eigenvalues --- 0.47001 0.47070 0.47082 0.50969 0.50982 Angle between quadratic step and forces= 49.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023830 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 -0.00001 0.00000 -0.00004 -0.00004 2.64161 R2 2.63506 0.00001 0.00000 0.00003 0.00003 2.63509 R3 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R4 2.63981 0.00001 0.00000 0.00003 0.00003 2.63984 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05206 R6 2.63744 0.00000 0.00000 -0.00001 -0.00001 2.63743 R7 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R8 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R9 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R10 2.64802 -0.00001 0.00000 -0.00004 -0.00004 2.64798 R11 2.81358 0.00002 0.00000 0.00009 0.00009 2.81368 R12 2.05131 0.00001 0.00000 0.00002 0.00002 2.05134 R13 2.81332 -0.00002 0.00000 -0.00012 -0.00012 2.81320 R14 2.71761 -0.00002 0.00000 -0.00012 -0.00012 2.71750 R15 2.06216 0.00001 0.00000 0.00002 0.00002 2.06219 R16 2.81358 0.00002 0.00000 0.00009 0.00009 2.81368 R17 2.71761 -0.00002 0.00000 -0.00012 -0.00012 2.71750 R18 2.06216 0.00001 0.00000 0.00002 0.00002 2.06219 R19 2.64802 -0.00001 0.00000 -0.00004 -0.00004 2.64798 R20 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R21 2.63506 0.00001 0.00000 0.00003 0.00003 2.63509 R22 2.05131 0.00001 0.00000 0.00002 0.00002 2.05134 R23 2.64165 -0.00001 0.00000 -0.00004 -0.00004 2.64161 R24 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R25 2.63981 0.00001 0.00000 0.00003 0.00003 2.63984 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05206 R27 2.63744 0.00000 0.00000 -0.00001 -0.00001 2.63743 R28 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R29 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 A1 2.09803 0.00000 0.00000 -0.00002 -0.00002 2.09801 A2 2.09505 0.00000 0.00000 0.00003 0.00003 2.09508 A3 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09008 A4 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A5 2.09675 0.00000 0.00000 0.00000 0.00000 2.09674 A6 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A7 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09611 A8 2.09665 0.00000 0.00000 -0.00001 -0.00001 2.09665 A9 2.09040 0.00000 0.00000 0.00001 0.00001 2.09041 A10 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A11 2.09470 0.00000 0.00000 0.00002 0.00002 2.09472 A12 2.08831 0.00000 0.00000 -0.00001 -0.00001 2.08830 A13 2.08341 0.00000 0.00000 0.00001 0.00001 2.08341 A14 2.08990 0.00000 0.00000 0.00001 0.00001 2.08990 A15 2.10970 -0.00001 0.00000 -0.00002 -0.00002 2.10968 A16 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A17 2.10726 -0.00001 0.00000 -0.00008 -0.00008 2.10718 A18 2.07721 0.00001 0.00000 0.00006 0.00006 2.07727 A19 2.13207 -0.00001 0.00000 -0.00007 -0.00007 2.13200 A20 2.05207 0.00000 0.00000 0.00002 0.00002 2.05209 A21 2.01994 -0.00002 0.00000 -0.00021 -0.00021 2.01973 A22 2.02542 0.00002 0.00000 0.00018 0.00018 2.02560 A23 1.99088 0.00002 0.00000 0.00027 0.00027 1.99115 A24 2.13207 -0.00001 0.00000 -0.00007 -0.00007 2.13200 A25 2.02542 0.00002 0.00000 0.00018 0.00018 2.02560 A26 2.05207 0.00000 0.00000 0.00002 0.00002 2.05209 A27 2.01994 -0.00002 0.00000 -0.00021 -0.00021 2.01973 A28 1.99088 0.00002 0.00000 0.00027 0.00027 1.99115 A29 2.10970 -0.00001 0.00000 -0.00002 -0.00002 2.10968 A30 2.08990 0.00000 0.00000 0.00001 0.00001 2.08990 A31 2.08341 0.00000 0.00000 0.00001 0.00001 2.08341 A32 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A33 2.07721 0.00001 0.00000 0.00006 0.00006 2.07727 A34 2.10726 -0.00001 0.00000 -0.00008 -0.00008 2.10718 A35 2.09803 0.00000 0.00000 -0.00002 -0.00002 2.09801 A36 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09008 A37 2.09505 0.00000 0.00000 0.00003 0.00003 2.09508 A38 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A39 2.09675 0.00000 0.00000 0.00000 0.00000 2.09674 A40 2.09642 0.00000 0.00000 -0.00001 -0.00001 2.09642 A41 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09611 A42 2.09665 0.00000 0.00000 -0.00001 -0.00001 2.09665 A43 2.09040 0.00000 0.00000 0.00001 0.00001 2.09041 A44 2.10018 0.00000 0.00000 -0.00001 -0.00001 2.10017 A45 2.08831 0.00000 0.00000 -0.00001 -0.00001 2.08830 A46 2.09470 0.00000 0.00000 0.00002 0.00002 2.09471 D1 0.00486 0.00000 0.00000 0.00014 0.00014 0.00500 D2 3.14035 0.00000 0.00000 -0.00001 -0.00001 3.14034 D3 -3.13211 0.00000 0.00000 0.00009 0.00009 -3.13202 D4 0.00337 0.00000 0.00000 -0.00005 -0.00005 0.00332 D5 -0.00042 0.00000 0.00000 -0.00002 -0.00002 -0.00043 D6 -3.12436 0.00000 0.00000 0.00019 0.00019 -3.12418 D7 3.13657 0.00000 0.00000 0.00003 0.00003 3.13660 D8 0.01262 0.00000 0.00000 0.00023 0.00023 0.01285 D9 -0.00123 0.00000 0.00000 -0.00017 -0.00017 -0.00140 D10 3.13446 0.00000 0.00000 -0.00014 -0.00014 3.13432 D11 -3.13672 0.00000 0.00000 -0.00002 -0.00002 -3.13674 D12 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D13 -0.00685 0.00000 0.00000 0.00008 0.00008 -0.00678 D14 3.13497 0.00000 0.00000 -0.00012 -0.00012 3.13485 D15 3.14062 0.00000 0.00000 0.00004 0.00004 3.14066 D16 -0.00074 0.00000 0.00000 -0.00015 -0.00015 -0.00089 D17 0.01122 0.00000 0.00000 0.00004 0.00004 0.01126 D18 -3.11001 0.00000 0.00000 0.00013 0.00013 -3.10987 D19 -3.13060 0.00000 0.00000 0.00024 0.00024 -3.13036 D20 0.03135 0.00001 0.00000 0.00033 0.00033 0.03168 D21 -0.00759 0.00000 0.00000 -0.00007 -0.00007 -0.00766 D22 3.11666 -0.00001 0.00000 -0.00027 -0.00027 3.11639 D23 3.11340 0.00000 0.00000 -0.00016 -0.00016 3.11324 D24 -0.04554 -0.00001 0.00000 -0.00036 -0.00036 -0.04590 D25 2.24412 0.00000 0.00000 -0.00002 -0.00002 2.24410 D26 -2.83807 0.00000 0.00000 -0.00004 -0.00004 -2.83811 D27 -0.40015 0.00000 0.00000 0.00017 0.00017 -0.39998 D28 -0.87679 0.00000 0.00000 0.00007 0.00007 -0.87673 D29 0.32421 0.00000 0.00000 0.00005 0.00005 0.32426 D30 2.76212 0.00000 0.00000 0.00026 0.00026 2.76238 D31 -2.61820 0.00001 0.00000 0.00011 0.00011 -2.61809 D32 0.02462 0.00000 0.00000 -0.00018 -0.00018 0.02444 D33 0.02462 0.00000 0.00000 -0.00018 -0.00018 0.02444 D34 2.66744 -0.00002 0.00000 -0.00048 -0.00048 2.66696 D35 -0.87680 0.00000 0.00000 0.00007 0.00007 -0.87673 D36 2.24411 0.00000 0.00000 -0.00001 -0.00001 2.24410 D37 0.32420 0.00000 0.00000 0.00006 0.00006 0.32426 D38 -2.83808 0.00000 0.00000 -0.00003 -0.00003 -2.83811 D39 2.76212 0.00000 0.00000 0.00027 0.00027 2.76238 D40 -0.40016 0.00000 0.00000 0.00018 0.00018 -0.39998 D41 3.11340 0.00000 0.00000 -0.00016 -0.00016 3.11324 D42 -0.04554 -0.00001 0.00000 -0.00036 -0.00036 -0.04590 D43 -0.00759 0.00000 0.00000 -0.00007 -0.00007 -0.00766 D44 3.11666 -0.00001 0.00000 -0.00028 -0.00028 3.11639 D45 -3.11001 0.00000 0.00000 0.00013 0.00013 -3.10987 D46 0.03136 0.00001 0.00000 0.00033 0.00033 0.03168 D47 0.01122 0.00000 0.00000 0.00004 0.00004 0.01126 D48 -3.13060 0.00000 0.00000 0.00024 0.00024 -3.13036 D49 -0.00042 0.00000 0.00000 -0.00002 -0.00002 -0.00043 D50 3.13657 0.00000 0.00000 0.00003 0.00003 3.13660 D51 -3.12436 0.00000 0.00000 0.00019 0.00019 -3.12418 D52 0.01262 0.00000 0.00000 0.00023 0.00023 0.01285 D53 0.00486 0.00000 0.00000 0.00014 0.00014 0.00500 D54 3.14035 0.00000 0.00000 -0.00001 -0.00001 3.14034 D55 -3.13211 0.00000 0.00000 0.00009 0.00009 -3.13202 D56 0.00337 0.00000 0.00000 -0.00005 -0.00005 0.00332 D57 -0.00123 0.00000 0.00000 -0.00017 -0.00017 -0.00140 D58 3.13446 0.00000 0.00000 -0.00014 -0.00014 3.13432 D59 -3.13672 0.00000 0.00000 -0.00002 -0.00002 -3.13674 D60 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D61 -0.00685 0.00000 0.00000 0.00008 0.00008 -0.00678 D62 3.13497 0.00000 0.00000 -0.00012 -0.00012 3.13485 D63 3.14062 0.00000 0.00000 0.00004 0.00004 3.14066 D64 -0.00074 0.00000 0.00000 -0.00015 -0.00015 -0.00089 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-3.942762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3969 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R7 R(3,18) 1.086 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R9 R(4,19) 1.087 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4013 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4889 -DE/DX = 0.0 ! ! R12 R(6,20) 1.0855 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4887 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4381 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0912 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4889 -DE/DX = 0.0 ! ! R17 R(8,15) 1.4381 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0912 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4013 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4005 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0855 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3979 -DE/DX = 0.0 ! ! R24 R(11,24) 1.0861 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3969 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R28 R(13,26) 1.086 -DE/DX = 0.0 ! ! R29 R(14,27) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2082 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.0376 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7537 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7482 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1347 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.1161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0987 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.1294 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7711 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3313 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.0174 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.6513 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3703 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.7422 -DE/DX = 0.0 ! ! A15 A(6,5,7) 120.877 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2403 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.737 -DE/DX = 0.0 ! ! A18 A(5,6,20) 119.0151 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1587 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.5749 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.7339 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0481 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.0689 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1586 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0481 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.5749 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7339 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.069 -DE/DX = 0.0 ! ! A29 A(8,9,10) 120.877 -DE/DX = 0.0 ! ! A30 A(8,9,14) 119.7422 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3704 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.2403 -DE/DX = 0.0 ! ! A33 A(9,10,23) 119.0151 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.737 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.2082 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7537 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.0376 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.7482 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1347 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1161 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.0987 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.1293 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7711 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.3313 -DE/DX = 0.0 ! ! A45 A(9,14,27) 119.6513 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.0174 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2784 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9285 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.4569 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.1932 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0239 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -179.0127 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.7122 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.7233 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0707 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.5913 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.7209 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.0589 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3925 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 179.6208 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) 179.9442 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.0425 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6429 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.1903 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -179.3704 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 1.7965 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.4347 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 178.5715 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.3849 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -2.609 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 128.5786 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -162.6092 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -22.9268 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -50.2366 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 18.5756 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 158.258 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) -150.0118 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) 1.4105 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) 1.4106 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) 152.833 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -50.2371 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 128.5781 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 18.5751 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -162.6097 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 158.2576 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -22.9273 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.3848 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -2.609 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.4347 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 178.5715 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.1902 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 1.7965 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.6428 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -179.3704 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) -0.0239 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) 179.7122 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -179.0128 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.7233 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.2784 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.9285 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.4569 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.1932 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.0707 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.5913 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.7209 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.0589 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) -0.3925 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 179.6207 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) 179.9442 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 16:16:09 2014.