Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9136. 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: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.66667 1.91111 0. C -0.68845 0.99894 -0.34576 C -0.94049 -0.42784 -0.24564 C -2.14545 -0.9175 0.20173 H 0.69844 2.51762 -1.0687 H -1.58706 2.95979 -0.26678 C 0.53872 1.44195 -0.9868 C 0.07203 -1.33094 -0.78261 H -2.77608 -0.38631 0.90361 C 1.21467 -0.86249 -1.34277 C 1.45693 0.55794 -1.45149 H -0.11998 -2.39934 -0.69624 H 1.97892 -1.5386 -1.7262 H 2.38516 0.88514 -1.91363 O -2.98403 1.41001 -1.37636 O -4.80352 -0.42137 -1.04667 S -3.53568 0.05945 -1.49321 H -2.44377 1.7054 0.72884 H -2.37604 -1.97315 0.17664 Add virtual bond connecting atoms O15 and C1 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.97 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0851 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4523 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4537 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3754 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4592 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0808 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3567 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.356 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.445 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0873 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4636 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4276 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6472 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.5097 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 123.3697 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 97.0723 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 113.6366 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 86.6836 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5661 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4577 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.4441 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6143 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5321 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4811 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 123.1202 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 121.8069 calculate D2E/DX2 analytically ! ! A15 A(9,4,19) 111.7115 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.2172 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.5892 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.1894 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.5277 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.1102 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3509 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.7916 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.4539 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.7545 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.0845 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8222 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.0931 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 122.8585 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.3581 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -166.3771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 5.1261 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -63.249 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 108.2542 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 27.7223 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -160.7744 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,17) 58.6482 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,17) -178.0096 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,17) -64.5878 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -0.4955 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 172.5282 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -172.1669 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.8568 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 7.145 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -173.5932 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 178.8258 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -1.9124 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -29.1992 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,19) 173.2287 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) 157.9801 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,19) 0.408 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) 0.6876 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) 179.4883 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) 173.7943 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) -7.405 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.3938 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.7529 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) -179.3735 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) 0.4798 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.2625 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.8054 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.9876 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.0554 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) 0.2167 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) -179.642 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.8488 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) 0.2925 calculate D2E/DX2 analytically ! ! D38 D(1,15,17,16) 100.8784 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666667 1.911111 0.000000 2 6 0 -0.688453 0.998937 -0.345757 3 6 0 -0.940495 -0.427836 -0.245642 4 6 0 -2.145455 -0.917501 0.201732 5 1 0 0.698444 2.517616 -1.068704 6 1 0 -1.587064 2.959786 -0.266784 7 6 0 0.538717 1.441953 -0.986802 8 6 0 0.072027 -1.330944 -0.782609 9 1 0 -2.776082 -0.386311 0.903610 10 6 0 1.214666 -0.862492 -1.342774 11 6 0 1.456929 0.557937 -1.451487 12 1 0 -0.119981 -2.399338 -0.696236 13 1 0 1.978915 -1.538596 -1.726196 14 1 0 2.385159 0.885144 -1.913629 15 8 0 -2.984029 1.410010 -1.376356 16 8 0 -4.803522 -0.421368 -1.046665 17 16 0 -3.535681 0.059450 -1.493212 18 1 0 -2.443766 1.705399 0.728839 19 1 0 -2.376041 -1.973155 0.176642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381489 0.000000 3 C 2.461369 1.452319 0.000000 4 C 2.875931 2.468873 1.375443 0.000000 5 H 2.665282 2.180028 3.469761 4.637003 0.000000 6 H 1.085002 2.158395 3.448838 3.945208 2.462141 7 C 2.461220 1.453667 2.496697 3.766220 1.090537 8 C 3.761177 2.489481 1.459157 2.461115 3.909688 9 H 2.706559 2.799647 2.166076 1.082814 4.939144 10 C 4.218767 2.842679 2.457101 3.698505 3.430267 11 C 3.700641 2.453525 2.858925 4.229329 2.135922 12 H 4.632165 3.463274 2.182452 2.665470 4.998499 13 H 5.307589 3.931862 3.456701 4.594899 4.304040 14 H 4.596942 3.452284 3.945386 5.315143 2.494769 15 O 1.970000 2.549664 2.971906 2.934429 3.857726 16 O 4.046705 4.409346 3.945207 2.978248 6.237767 17 S 3.025152 3.210295 2.920423 2.399999 4.914326 18 H 1.085084 2.175998 2.785701 2.691920 3.710032 19 H 3.952460 3.457482 2.151076 1.080835 5.583043 6 7 8 9 10 6 H 0.000000 7 C 2.709463 0.000000 8 C 4.629149 2.819300 0.000000 9 H 3.738977 4.231324 3.442004 0.000000 10 C 4.859759 2.427775 1.356044 4.604244 0.000000 11 C 4.054417 1.356661 2.435821 4.935227 1.445036 12 H 5.572878 3.908175 1.088941 3.696844 2.135694 13 H 5.922966 3.391835 2.137685 5.554605 1.090048 14 H 4.774389 2.139718 3.397180 6.015966 2.179486 15 O 2.363148 3.544363 4.147872 2.910027 4.774352 16 O 4.731387 5.658186 4.966692 2.813417 6.041594 17 S 3.703131 4.332261 3.931121 2.553517 4.841323 18 H 1.816230 3.450802 4.222922 2.125142 4.926436 19 H 5.015278 4.638144 2.706591 1.790695 4.054056 11 12 13 14 15 11 C 0.000000 12 H 3.435480 0.000000 13 H 2.177931 2.491397 0.000000 14 H 1.087313 4.306460 2.464687 0.000000 15 O 4.522586 4.814194 5.783380 5.421469 0.000000 16 O 6.349501 5.096148 6.907345 7.357699 2.602537 17 S 5.017607 4.283435 5.746199 5.992901 1.463553 18 H 4.613666 4.927442 6.009227 5.565426 2.193396 19 H 4.873283 2.456289 4.772345 5.933644 3.771904 16 17 18 19 16 O 0.000000 17 S 1.427589 0.000000 18 H 3.639231 2.973035 0.000000 19 H 3.130046 2.874832 3.720385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120484 1.696817 0.873387 2 6 0 0.857730 0.784643 0.527630 3 6 0 0.605688 -0.642130 0.627745 4 6 0 -0.599272 -1.131795 1.075119 5 1 0 2.244627 2.303322 -0.195317 6 1 0 -0.040881 2.745492 0.606603 7 6 0 2.084900 1.227659 -0.113415 8 6 0 1.618210 -1.545238 0.090778 9 1 0 -1.229899 -0.600605 1.776997 10 6 0 2.760849 -1.076786 -0.469387 11 6 0 3.003112 0.343643 -0.578100 12 1 0 1.426202 -2.613632 0.177151 13 1 0 3.525098 -1.752890 -0.852809 14 1 0 3.931342 0.670850 -1.040242 15 8 0 -1.437846 1.195716 -0.502969 16 8 0 -3.257339 -0.635662 -0.173278 17 16 0 -1.989498 -0.154844 -0.619825 18 1 0 -0.897583 1.491105 1.602226 19 1 0 -0.829858 -2.187449 1.050029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0303790 0.6903170 0.5920207 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.227681347670 3.206519475568 1.650462152126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.620875011288 1.482760215124 0.997076113598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.144584343853 -1.213449953300 1.186266045392 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.132460164804 -2.138782435440 2.031680384365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.241730849449 4.352647304199 -0.369095724993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.077253247929 5.188228010484 1.146313455490 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.939890327108 2.319938858012 -0.214323375258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 3.057973428970 -2.920076964161 0.171545472994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.324172370109 -1.134978672369 3.358037583063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.217248310639 -2.034831228786 -0.887012966233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.675059344826 0.649390519200 -1.092450763318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.695130658930 -4.939048983996 0.334766788270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.661469469436 -3.312482794033 -1.611575539557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 7.429159905039 1.267721934038 -1.965772577822 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.717134855628 2.259576110066 -0.950473749228 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -6.155478728669 -1.201226355999 -0.327448050751 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 -3.759606352993 -0.292612294771 -1.171299586212 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 -1.696185681003 2.817780304042 3.027768257092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.568204786800 -4.133679335868 1.984267155691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6209705177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.368497711787E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.67D-04 Max=6.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.92D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.60D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.50D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.80D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.74D-08 Max=3.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.39D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16987 -1.10104 -1.08158 -1.01592 -0.98949 Alpha occ. eigenvalues -- -0.90339 -0.84777 -0.77507 -0.75241 -0.71714 Alpha occ. eigenvalues -- -0.63516 -0.61188 -0.59108 -0.56822 -0.54786 Alpha occ. eigenvalues -- -0.54122 -0.52880 -0.51760 -0.51273 -0.49652 Alpha occ. eigenvalues -- -0.48040 -0.45704 -0.44890 -0.43509 -0.43003 Alpha occ. eigenvalues -- -0.39841 -0.37636 -0.34570 -0.30888 Alpha virt. eigenvalues -- -0.03451 -0.01903 0.01983 0.03105 0.04190 Alpha virt. eigenvalues -- 0.08861 0.09934 0.14177 0.14296 0.16056 Alpha virt. eigenvalues -- 0.16873 0.18051 0.18607 0.19132 0.20377 Alpha virt. eigenvalues -- 0.20629 0.20815 0.21167 0.21488 0.22193 Alpha virt. eigenvalues -- 0.22399 0.22536 0.23827 0.27107 0.28079 Alpha virt. eigenvalues -- 0.28639 0.29236 0.32313 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16987 -1.10104 -1.08158 -1.01592 -0.98949 1 1 C 1S 0.03949 0.20878 -0.00232 -0.36686 0.28725 2 1PX -0.00954 0.05396 -0.04695 -0.05556 0.08549 3 1PY -0.02484 -0.07771 0.00251 0.08392 -0.00538 4 1PZ -0.00593 -0.03115 -0.00937 0.00387 -0.03466 5 2 C 1S 0.04407 0.38089 -0.12464 -0.30286 0.25893 6 1PX -0.02070 0.00982 -0.06064 0.17333 0.05000 7 1PY -0.01116 -0.05525 0.03345 -0.02667 0.21092 8 1PZ 0.00143 -0.02463 0.01886 -0.07213 -0.03505 9 3 C 1S 0.06096 0.37546 -0.14026 -0.25918 -0.33339 10 1PX -0.02710 0.03732 -0.05577 0.14987 0.04053 11 1PY 0.00772 0.04968 0.00030 -0.07223 0.18762 12 1PZ -0.00135 -0.03216 0.02114 -0.06399 -0.00351 13 4 C 1S 0.08307 0.17145 -0.04201 -0.28423 -0.31630 14 1PX -0.01490 0.08792 -0.02853 -0.06728 -0.10764 15 1PY 0.02720 0.04933 0.00380 -0.06670 0.00660 16 1PZ -0.02376 -0.03325 0.00770 0.01502 0.04066 17 5 H 1S 0.00301 0.09394 -0.05244 0.02254 0.18208 18 6 H 1S 0.00907 0.07074 -0.00090 -0.13119 0.13889 19 7 C 1S 0.01071 0.30084 -0.17438 0.11510 0.39471 20 1PX -0.00662 -0.03375 -0.00808 0.14492 -0.01922 21 1PY -0.00458 -0.09848 0.06280 -0.08360 0.00281 22 1PZ 0.00221 0.01527 0.00162 -0.07134 0.00981 23 8 C 1S 0.01757 0.29656 -0.18091 0.16033 -0.36544 24 1PX -0.00931 0.00321 -0.02466 0.15847 0.05352 25 1PY 0.00751 0.10852 -0.05779 0.02236 -0.01208 26 1PZ 0.00309 -0.00124 0.00976 -0.07685 -0.02586 27 9 H 1S 0.05093 0.06294 -0.00961 -0.13117 -0.09946 28 10 C 1S 0.00677 0.27309 -0.19454 0.37676 -0.13524 29 1PX -0.00467 -0.08077 0.04631 -0.01961 0.09228 30 1PY 0.00181 0.05782 -0.03783 0.05952 0.10739 31 1PZ 0.00200 0.04010 -0.02372 0.01035 -0.04432 32 11 C 1S 0.00569 0.26838 -0.18941 0.35045 0.20597 33 1PX -0.00414 -0.09588 0.05567 -0.03415 -0.05719 34 1PY -0.00090 -0.02304 0.01940 -0.06542 0.12769 35 1PZ 0.00170 0.04729 -0.02827 0.01679 0.02960 36 12 H 1S 0.00662 0.08995 -0.05546 0.04408 -0.16867 37 13 H 1S 0.00116 0.07829 -0.06018 0.14550 -0.05533 38 14 H 1S 0.00087 0.07584 -0.05772 0.13321 0.08338 39 15 O 1S 0.38746 0.23727 0.58836 0.15202 0.03372 40 1PX -0.10451 0.01662 -0.05224 -0.07444 0.02376 41 1PY -0.20497 -0.06353 -0.17076 -0.05516 0.01921 42 1PZ 0.00907 0.01712 -0.01318 -0.05735 0.02151 43 16 O 1S 0.49629 -0.27391 -0.45858 -0.04408 0.05103 44 1PX 0.24193 -0.08015 -0.12211 -0.01118 0.00363 45 1PY 0.11773 -0.02514 -0.01985 0.01187 0.00924 46 1PZ -0.07106 0.03639 0.04896 -0.00781 -0.00833 47 17 S 1S 0.62082 -0.02063 0.05551 0.04077 -0.01089 48 1PX -0.16104 0.17632 0.27049 -0.00061 -0.03827 49 1PY 0.10957 0.12320 0.30688 0.09289 0.01625 50 1PZ 0.13069 -0.00936 -0.04183 -0.04256 -0.01173 51 1D 0 -0.05389 0.00145 -0.01195 -0.01125 -0.00241 52 1D+1 -0.02988 0.01891 0.02741 -0.00190 -0.00452 53 1D-1 -0.00765 0.00939 0.01746 0.00147 0.00211 54 1D+2 0.01017 -0.02977 -0.06733 -0.01860 0.00405 55 1D-2 0.07513 -0.00348 0.01106 0.01091 0.00566 56 18 H 1S 0.03074 0.08272 0.01459 -0.16103 0.08748 57 19 H 1S 0.02981 0.05221 -0.02161 -0.09440 -0.14092 6 7 8 9 10 O O O O O Eigenvalues -- -0.90339 -0.84777 -0.77507 -0.75241 -0.71714 1 1 C 1S 0.38633 0.24826 -0.15000 -0.06108 0.21924 2 1PX 0.00683 -0.10474 0.05203 0.13766 -0.12787 3 1PY 0.00946 0.03865 -0.18586 -0.03476 0.09233 4 1PZ 0.00258 0.05637 0.00202 0.00616 0.11375 5 2 C 1S 0.08213 -0.21576 0.23938 0.10309 -0.17155 6 1PX -0.15345 -0.18043 -0.09467 0.07159 -0.12599 7 1PY 0.13130 0.09501 -0.27250 0.12058 -0.07611 8 1PZ 0.06510 0.08175 0.05625 -0.02339 0.07149 9 3 C 1S -0.16272 -0.15348 0.17833 -0.17183 0.14385 10 1PX 0.13993 -0.24167 0.00643 -0.05109 0.11690 11 1PY 0.04088 -0.05098 0.32626 0.05067 -0.11325 12 1PZ -0.05671 0.10625 0.00930 0.00235 -0.07561 13 4 C 1S -0.31729 0.34350 -0.16288 0.09849 -0.25050 14 1PX -0.04247 -0.08495 0.05671 -0.15367 0.12969 15 1PY -0.00310 0.00448 0.15678 -0.00785 0.03652 16 1PZ 0.01273 0.05182 -0.02572 0.01398 -0.11215 17 5 H 1S -0.12471 -0.06124 -0.24507 0.06817 -0.06258 18 6 H 1S 0.18064 0.12243 -0.17633 -0.04715 0.13523 19 7 C 1S -0.30059 -0.15983 -0.27914 0.09096 -0.11132 20 1PX -0.13345 0.16978 -0.07258 -0.12849 0.21367 21 1PY 0.04119 -0.01699 -0.18452 0.06962 -0.05898 22 1PZ 0.06419 -0.09016 0.03935 0.06916 -0.10868 23 8 C 1S 0.26412 -0.21207 -0.30083 -0.00715 0.13446 24 1PX 0.18399 0.10755 0.03544 0.14760 -0.20914 25 1PY -0.02793 -0.04559 0.19372 -0.06195 0.03195 26 1PZ -0.08973 -0.05882 -0.01251 -0.08095 0.10256 27 9 H 1S -0.12391 0.21528 -0.06823 0.10148 -0.18666 28 10 C 1S 0.32059 0.24969 0.12044 0.12356 -0.20705 29 1PX -0.07424 0.18135 0.14342 -0.00810 -0.05922 30 1PY -0.15972 0.10414 0.16522 -0.12338 0.13383 31 1PZ 0.03543 -0.09117 -0.06839 0.00066 0.02989 32 11 C 1S -0.23422 0.32352 0.08635 -0.15365 0.20274 33 1PX 0.04634 0.12950 0.06938 -0.04714 0.07361 34 1PY -0.21025 -0.11871 -0.23100 -0.04219 0.11974 35 1PZ -0.02554 -0.06761 -0.03489 0.02385 -0.03688 36 12 H 1S 0.11110 -0.08076 -0.25420 0.01379 0.06928 37 13 H 1S 0.16277 0.16746 0.06790 0.09809 -0.17818 38 14 H 1S -0.11200 0.20509 0.04249 -0.10723 0.16265 39 15 O 1S 0.05247 -0.03837 -0.08440 -0.43126 -0.25840 40 1PX 0.04570 0.05179 -0.02185 -0.10138 -0.04970 41 1PY 0.04642 0.02519 -0.06846 -0.26121 -0.13209 42 1PZ 0.04892 0.07546 -0.03123 -0.05815 0.02554 43 16 O 1S 0.07183 -0.03655 -0.03587 -0.43324 -0.25678 44 1PX -0.00714 0.01448 0.01281 0.19816 0.13618 45 1PY 0.00670 -0.01391 0.01191 0.05647 0.06401 46 1PZ -0.00673 0.02453 -0.01477 -0.05366 -0.06983 47 17 S 1S -0.04485 0.00612 0.05333 0.44069 0.27507 48 1PX -0.04220 0.04171 0.00645 0.07651 0.00042 49 1PY 0.01148 -0.05170 0.01503 -0.02883 0.00155 50 1PZ -0.00943 0.06443 -0.02107 -0.00928 -0.03686 51 1D 0 -0.00147 0.01118 -0.00298 0.00680 0.00024 52 1D+1 -0.00442 0.00668 0.00008 0.00683 0.00160 53 1D-1 0.00422 0.00169 0.00008 -0.00282 0.00710 54 1D+2 0.00743 0.00549 -0.00005 -0.01052 0.00292 55 1D-2 0.00469 -0.00941 0.00377 -0.00669 -0.00222 56 18 H 1S 0.16947 0.18386 -0.07724 -0.07615 0.18719 57 19 H 1S -0.13942 0.16599 -0.17209 0.07182 -0.15639 11 12 13 14 15 O O O O O Eigenvalues -- -0.63516 -0.61188 -0.59108 -0.56822 -0.54786 1 1 C 1S -0.05088 -0.05871 0.01507 -0.06252 -0.02855 2 1PX 0.24086 -0.17221 -0.21720 -0.08254 -0.06564 3 1PY -0.11074 -0.28622 0.26152 -0.01847 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41 42 43 44 45 41 1PY 1.50794 42 1PZ 0.00000 1.61944 43 16 O 1S 0.00000 0.00000 1.87472 44 1PX 0.00000 0.00000 0.00000 1.48733 45 1PY 0.00000 0.00000 0.00000 0.00000 1.62325 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.63986 47 17 S 1S 0.00000 1.88251 48 1PX 0.00000 0.00000 0.79807 49 1PY 0.00000 0.00000 0.00000 0.82634 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.83403 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07391 52 1D+1 0.00000 0.05321 53 1D-1 0.00000 0.00000 0.04369 54 1D+2 0.00000 0.00000 0.00000 0.09425 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.20279 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85704 57 19 H 1S 0.00000 0.82501 Gross orbital populations: 1 1 1 C 1S 1.13874 2 1PX 0.94366 3 1PY 1.06690 4 1PZ 0.90184 5 2 C 1S 1.08646 6 1PX 0.99837 7 1PY 0.98325 8 1PZ 1.10625 9 3 C 1S 1.08659 10 1PX 0.90507 11 1PY 0.92665 12 1PZ 0.87003 13 4 C 1S 1.12779 14 1PX 1.08779 15 1PY 1.17153 16 1PZ 1.16785 17 5 H 1S 0.85915 18 6 H 1S 0.85388 19 7 C 1S 1.10862 20 1PX 0.95919 21 1PY 1.05361 22 1PZ 0.93872 23 8 C 1S 1.11323 24 1PX 1.01267 25 1PY 1.07941 26 1PZ 1.05778 27 9 H 1S 0.82400 28 10 C 1S 1.10781 29 1PX 1.00144 30 1PY 0.99821 31 1PZ 0.94568 32 11 C 1S 1.10495 33 1PX 1.06695 34 1PY 0.99039 35 1PZ 1.06707 36 12 H 1S 0.83996 37 13 H 1S 0.85998 38 14 H 1S 0.84598 39 15 O 1S 1.88556 40 1PX 1.61358 41 1PY 1.50794 42 1PZ 1.61944 43 16 O 1S 1.87472 44 1PX 1.48733 45 1PY 1.62325 46 1PZ 1.63986 47 17 S 1S 1.88251 48 1PX 0.79807 49 1PY 0.82634 50 1PZ 0.83403 51 1D 0 0.07391 52 1D+1 0.05321 53 1D-1 0.04369 54 1D+2 0.09425 55 1D-2 0.20279 56 18 H 1S 0.85704 57 19 H 1S 0.82501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051138 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174343 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.788340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.554954 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859151 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853878 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.060145 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.263082 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824004 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.053141 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.229370 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839963 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859980 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845979 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.626515 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.625164 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808804 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857041 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.825008 Mulliken charges: 1 1 C -0.051138 2 C -0.174343 3 C 0.211660 4 C -0.554954 5 H 0.140849 6 H 0.146122 7 C -0.060145 8 C -0.263082 9 H 0.175996 10 C -0.053141 11 C -0.229370 12 H 0.160037 13 H 0.140020 14 H 0.154021 15 O -0.626515 16 O -0.625164 17 S 1.191196 18 H 0.142959 19 H 0.174992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237943 2 C -0.174343 3 C 0.211660 4 C -0.203966 7 C 0.080704 8 C -0.103045 10 C 0.086880 11 C -0.075350 15 O -0.626515 16 O -0.625164 17 S 1.191196 APT charges: 1 1 C -0.051138 2 C -0.174343 3 C 0.211660 4 C -0.554954 5 H 0.140849 6 H 0.146122 7 C -0.060145 8 C -0.263082 9 H 0.175996 10 C -0.053141 11 C -0.229370 12 H 0.160037 13 H 0.140020 14 H 0.154021 15 O -0.626515 16 O -0.625164 17 S 1.191196 18 H 0.142959 19 H 0.174992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.237943 2 C -0.174343 3 C 0.211660 4 C -0.203966 7 C 0.080704 8 C -0.103045 10 C 0.086880 11 C -0.075350 15 O -0.626515 16 O -0.625164 17 S 1.191196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4419 Y= 0.7705 Z= -0.5531 Tot= 2.6196 N-N= 3.376209705177D+02 E-N=-6.037648405766D+02 KE=-3.431336793013D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169869 -0.900337 2 O -1.101036 -1.067832 3 O -1.081578 -0.906957 4 O -1.015922 -1.012301 5 O -0.989489 -1.002841 6 O -0.903394 -0.907808 7 O -0.847767 -0.861135 8 O -0.775072 -0.775948 9 O -0.752413 -0.650547 10 O -0.717137 -0.692585 11 O -0.635160 -0.620539 12 O -0.611881 -0.577604 13 O -0.591085 -0.607803 14 O -0.568219 -0.453583 15 O -0.547858 -0.410213 16 O -0.541223 -0.438752 17 O -0.528801 -0.525112 18 O -0.517597 -0.430805 19 O -0.512729 -0.526101 20 O -0.496518 -0.472417 21 O -0.480396 -0.443224 22 O -0.457035 -0.433065 23 O -0.448901 -0.345822 24 O -0.435086 -0.431891 25 O -0.430033 -0.286865 26 O -0.398413 -0.380997 27 O -0.376362 -0.364475 28 O -0.345695 -0.291772 29 O -0.308882 -0.337353 30 V -0.034513 -0.289872 31 V -0.019028 -0.168296 32 V 0.019828 -0.147204 33 V 0.031050 -0.252536 34 V 0.041898 -0.202701 35 V 0.088610 -0.158282 36 V 0.099337 -0.120753 37 V 0.141773 -0.212392 38 V 0.142959 -0.209850 39 V 0.160558 -0.222846 40 V 0.168730 -0.197316 41 V 0.180508 -0.227534 42 V 0.186066 -0.203136 43 V 0.191317 -0.215011 44 V 0.203770 -0.226968 45 V 0.206285 -0.230415 46 V 0.208149 -0.256872 47 V 0.211674 -0.240820 48 V 0.214878 -0.238724 49 V 0.221931 -0.221522 50 V 0.223993 -0.211500 51 V 0.225363 -0.224262 52 V 0.238270 -0.257323 53 V 0.271075 -0.063648 54 V 0.280792 -0.119410 55 V 0.286390 -0.097930 56 V 0.292359 -0.101935 57 V 0.323131 -0.034991 Total kinetic energy from orbitals=-3.431336793013D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.857 15.568 107.194 -15.698 -1.830 39.345 Calling FoFJK, ICntrl= 100147 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 -0.002317784 -0.000774086 -0.002394142 2 6 0.000028256 0.000027018 -0.000002479 3 6 -0.000026401 -0.000059567 0.000035453 4 6 -0.004101071 0.002932300 -0.005072310 5 1 0.000003107 -0.000009224 0.000005781 6 1 0.000019234 -0.000020035 -0.000007039 7 6 0.000018088 0.000004592 -0.000012532 8 6 0.000034377 0.000005816 -0.000015866 9 1 0.000001077 -0.000010714 0.000031939 10 6 -0.000017449 0.000033373 0.000025358 11 6 0.000000238 -0.000031651 -0.000014235 12 1 -0.000006364 -0.000004485 -0.000009134 13 1 -0.000004416 -0.000018755 -0.000007416 14 1 -0.000001232 0.000011031 0.000011951 15 8 0.002264555 0.000860638 0.002332379 16 8 -0.000089613 -0.000045719 0.000014980 17 16 0.004196947 -0.002847673 0.005021387 18 1 -0.000002923 -0.000030338 0.000045779 19 1 0.000001372 -0.000022521 0.000010146 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072310 RMS 0.001481611 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 0.019479818 RMS 0.003944647 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11265 0.00761 0.00888 0.00997 0.01139 Eigenvalues --- 0.01594 0.01982 0.02259 0.02295 0.02405 Eigenvalues --- 0.02627 0.02818 0.03045 0.03267 0.04574 Eigenvalues --- 0.05015 0.06479 0.07122 0.07840 0.08550 Eigenvalues --- 0.10253 0.10733 0.10946 0.11066 0.11208 Eigenvalues --- 0.11232 0.14251 0.14880 0.15078 0.16510 Eigenvalues --- 0.20278 0.22971 0.25762 0.26257 0.26365 Eigenvalues --- 0.26606 0.27400 0.27490 0.27973 0.28069 Eigenvalues --- 0.29381 0.40733 0.41589 0.42327 0.45577 Eigenvalues --- 0.49608 0.61331 0.63415 0.66385 0.70583 Eigenvalues --- 0.84640 Eigenvectors required to have negative eigenvalues: R3 D18 R18 D20 R7 1 0.69057 0.28793 -0.24221 0.24117 -0.17747 D5 A29 R1 D3 R5 1 -0.16788 0.16216 -0.15669 -0.15076 0.14764 RFO step: Lambda0=2.679774480D-03 Lambda=-2.89532602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03522918 RMS(Int)= 0.00068608 Iteration 2 RMS(Cart)= 0.00099701 RMS(Int)= 0.00032270 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00032269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00351 0.00000 -0.02083 -0.02083 2.58981 R2 2.05036 -0.00002 0.00000 -0.00284 -0.00284 2.04751 R3 3.72276 -0.00889 0.00000 0.18820 0.18820 3.91096 R4 2.05051 0.00004 0.00000 -0.00284 -0.00284 2.04767 R5 2.74448 -0.00331 0.00000 0.01236 0.01236 2.75684 R6 2.74703 -0.00050 0.00000 0.00982 0.00983 2.75686 R7 2.59921 0.00092 0.00000 -0.00557 -0.00557 2.59364 R8 2.75741 -0.00032 0.00000 0.00358 0.00358 2.76099 R9 2.04622 0.00001 0.00000 0.00455 0.00455 2.05077 R10 2.04248 0.00002 0.00000 0.00331 0.00331 2.04579 R11 2.06082 -0.00001 0.00000 0.00020 0.00020 2.06102 R12 2.56372 0.00038 0.00000 -0.00478 -0.00479 2.55893 R13 2.56255 0.00051 0.00000 -0.00333 -0.00333 2.55922 R14 2.05780 0.00000 0.00000 0.00061 0.00061 2.05842 R15 2.73072 0.00088 0.00000 0.00547 0.00546 2.73619 R16 2.05989 0.00001 0.00000 0.00022 0.00022 2.06011 R17 2.05472 0.00000 0.00000 0.00068 0.00068 2.05541 R18 2.76571 0.00072 0.00000 -0.01855 -0.01855 2.74717 R19 2.69775 0.00010 0.00000 0.00141 0.00141 2.69916 A1 2.12314 0.00214 0.00000 0.00814 0.00737 2.13051 A2 1.70186 -0.01511 0.00000 -0.03321 -0.03285 1.66902 A3 2.15321 -0.00075 0.00000 0.01238 0.01034 2.16355 A4 1.69423 0.01165 0.00000 0.02546 0.02558 1.71981 A5 1.98333 -0.00039 0.00000 -0.00257 -0.00325 1.98008 A6 1.51291 0.00034 0.00000 -0.06880 -0.06851 1.44441 A7 2.10427 -0.00958 0.00000 0.00608 0.00608 2.11035 A8 2.10238 0.00764 0.00000 -0.00032 -0.00033 2.10205 A9 2.06724 0.00170 0.00000 -0.00508 -0.00508 2.06216 A10 2.12257 -0.00444 0.00000 0.00039 0.00039 2.12296 A11 2.05132 0.00052 0.00000 -0.00026 -0.00026 2.05106 A12 2.10279 0.00367 0.00000 -0.00054 -0.00055 2.10224 A13 2.14885 0.00001 0.00000 -0.00269 -0.00272 2.14613 A14 2.12593 -0.00001 0.00000 0.00003 0.00000 2.12593 A15 1.94973 -0.00001 0.00000 -0.00190 -0.00194 1.94780 A16 2.04583 0.00071 0.00000 -0.00392 -0.00393 2.04190 A17 2.12213 -0.00143 0.00000 0.00187 0.00187 2.12400 A18 2.11515 0.00071 0.00000 0.00207 0.00206 2.11722 A19 2.12106 -0.00100 0.00000 0.00157 0.00157 2.12263 A20 2.04396 0.00048 0.00000 -0.00196 -0.00196 2.04200 A21 2.11797 0.00053 0.00000 0.00041 0.00041 2.11839 A22 2.10821 0.00017 0.00000 0.00042 0.00041 2.10862 A23 2.11977 -0.00010 0.00000 0.00139 0.00140 2.12117 A24 2.05520 -0.00007 0.00000 -0.00181 -0.00181 2.05339 A25 2.09587 0.00001 0.00000 0.00155 0.00155 2.09742 A26 2.12620 -0.00002 0.00000 0.00106 0.00106 2.12726 A27 2.06111 0.00001 0.00000 -0.00261 -0.00261 2.05851 A28 2.14429 -0.01948 0.00000 -0.01415 -0.01415 2.13014 A29 2.24027 0.00004 0.00000 0.00517 0.00517 2.24544 D1 -2.90383 0.00578 0.00000 0.01747 0.01756 -2.88626 D2 0.08947 0.00397 0.00000 0.02242 0.02252 0.11199 D3 -1.10390 0.01042 0.00000 0.02844 0.02852 -1.07538 D4 1.88939 0.00861 0.00000 0.03339 0.03348 1.92287 D5 0.48385 0.00073 0.00000 -0.07470 -0.07489 0.40896 D6 -2.80604 -0.00108 0.00000 -0.06976 -0.06993 -2.87597 D7 1.02360 -0.00132 0.00000 -0.01787 -0.01662 1.00699 D8 -3.10685 0.00013 0.00000 -0.01115 -0.01104 -3.11789 D9 -1.12727 -0.00034 0.00000 -0.02156 -0.02292 -1.15019 D10 -0.00865 0.00253 0.00000 0.01027 0.01027 0.00163 D11 3.01119 0.00051 0.00000 0.00634 0.00634 3.01753 D12 -3.00488 0.00378 0.00000 0.00505 0.00506 -2.99982 D13 0.01495 0.00175 0.00000 0.00112 0.00112 0.01608 D14 0.12470 0.00140 0.00000 -0.00521 -0.00520 0.11950 D15 -3.02977 0.00073 0.00000 -0.00456 -0.00454 -3.03432 D16 3.12110 -0.00132 0.00000 0.00055 0.00055 3.12165 D17 -0.03338 -0.00199 0.00000 0.00121 0.00120 -0.03217 D18 -0.50962 -0.00119 0.00000 0.00575 0.00576 -0.50387 D19 3.02341 -0.00115 0.00000 0.02082 0.02081 3.04422 D20 2.75727 0.00114 0.00000 0.00978 0.00978 2.76705 D21 0.00712 0.00117 0.00000 0.02484 0.02484 0.03196 D22 0.01200 -0.00041 0.00000 -0.00234 -0.00233 0.00967 D23 3.13266 0.00026 0.00000 -0.00113 -0.00113 3.13153 D24 3.03328 -0.00300 0.00000 -0.00615 -0.00615 3.02713 D25 -0.12924 -0.00234 0.00000 -0.00495 -0.00495 -0.13419 D26 0.02433 0.00081 0.00000 -0.00237 -0.00237 0.02196 D27 -3.11983 0.00064 0.00000 -0.00195 -0.00195 -3.12178 D28 -3.13066 0.00011 0.00000 -0.00173 -0.00173 -3.13239 D29 0.00837 -0.00005 0.00000 -0.00131 -0.00131 0.00706 D30 -0.02204 -0.00077 0.00000 0.00113 0.00113 -0.02090 D31 3.12074 0.00014 0.00000 0.00117 0.00117 3.12191 D32 3.14138 -0.00146 0.00000 -0.00010 -0.00010 3.14127 D33 0.00097 -0.00055 0.00000 -0.00006 -0.00006 0.00091 D34 0.00378 0.00057 0.00000 0.00127 0.00127 0.00506 D35 -3.13535 0.00073 0.00000 0.00087 0.00087 -3.13448 D36 -3.13895 -0.00030 0.00000 0.00124 0.00124 -3.13771 D37 0.00511 -0.00014 0.00000 0.00083 0.00083 0.00594 D38 1.76066 0.00003 0.00000 0.03887 0.03887 1.79953 Item Value Threshold Converged? Maximum Force 0.019480 0.000450 NO RMS Force 0.003945 0.000300 NO Maximum Displacement 0.164275 0.001800 NO RMS Displacement 0.035651 0.001200 NO Predicted change in Energy=-1.309033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632323 1.935935 0.027353 2 6 0 -0.679880 1.018120 -0.331327 3 6 0 -0.948478 -0.413237 -0.245638 4 6 0 -2.157093 -0.893956 0.192436 5 1 0 0.729625 2.523679 -1.044554 6 1 0 -1.551793 2.982896 -0.239774 7 6 0 0.556997 1.449115 -0.973720 8 6 0 0.055233 -1.322406 -0.793949 9 1 0 -2.786147 -0.357594 0.895510 10 6 0 1.200176 -0.862610 -1.352315 11 6 0 1.459648 0.558596 -1.448968 12 1 0 -0.149419 -2.389491 -0.716824 13 1 0 1.956381 -1.542796 -1.744696 14 1 0 2.391085 0.876315 -1.912126 15 8 0 -3.016400 1.360334 -1.399611 16 8 0 -4.785754 -0.508298 -1.045992 17 16 0 -3.522885 -0.000040 -1.478397 18 1 0 -2.449813 1.725931 0.706882 19 1 0 -2.391535 -1.950688 0.173679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370468 0.000000 3 C 2.461864 1.458859 0.000000 4 C 2.882867 2.472351 1.372498 0.000000 5 H 2.659553 2.182225 3.475596 4.641499 0.000000 6 H 1.083498 2.151501 3.449310 3.947553 2.462401 7 C 2.456066 1.458866 2.502981 3.770436 1.090645 8 C 3.760209 2.496492 1.461051 2.459860 3.912797 9 H 2.710219 2.798942 2.163871 1.085221 4.942290 10 C 4.214071 2.848539 2.458330 3.695740 3.432651 11 C 3.692814 2.457207 2.862086 4.229058 2.134956 12 H 4.632723 3.470131 2.183139 2.663482 5.001937 13 H 5.302879 3.937737 3.458509 4.592836 4.304806 14 H 4.590446 3.456858 3.948774 5.314976 2.495384 15 O 2.069592 2.591846 2.958632 2.890475 3.938545 16 O 4.131643 4.438344 3.921006 2.931262 6.293830 17 S 3.096693 3.230339 2.884093 2.335842 4.963992 18 H 1.083583 2.170607 2.781607 2.685917 3.716551 19 H 3.962783 3.463901 2.149882 1.082587 5.589784 6 7 8 9 10 6 H 0.000000 7 C 2.708903 0.000000 8 C 4.628744 2.822307 0.000000 9 H 3.737830 4.234953 3.443628 0.000000 10 C 4.857880 2.429215 1.354282 4.604186 0.000000 11 C 4.050698 1.354129 2.437130 4.935864 1.447927 12 H 5.572860 3.911511 1.089266 3.698724 2.134625 13 H 5.920638 3.391786 2.137020 5.555804 1.090166 14 H 4.772917 2.138361 3.397190 6.017399 2.180714 15 O 2.474470 3.599782 4.122966 2.876087 4.766889 16 O 4.826689 5.690490 4.915430 2.791159 6.004226 17 S 3.783820 4.358920 3.875570 2.511187 4.802835 18 H 1.811783 3.455713 4.221387 2.118910 4.925775 19 H 5.021589 4.644246 2.705127 1.792960 4.051291 11 12 13 14 15 11 C 0.000000 12 H 3.437492 0.000000 13 H 2.179460 2.491547 0.000000 14 H 1.087675 4.306785 2.463554 0.000000 15 O 4.547551 4.769378 5.768517 5.453241 0.000000 16 O 6.348677 5.014264 6.856730 7.360324 2.597585 17 S 5.013838 4.203539 5.698540 5.994261 1.453737 18 H 4.614569 4.924983 6.009106 5.569143 2.211785 19 H 4.874535 2.452066 4.769791 5.934305 3.718677 16 17 18 19 16 O 0.000000 17 S 1.428334 0.000000 18 H 3.677087 2.984276 0.000000 19 H 3.049651 2.795413 3.715538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047875 1.763656 0.848270 2 6 0 0.883157 0.814177 0.516827 3 6 0 0.581522 -0.607547 0.643251 4 6 0 -0.637963 -1.047463 1.093896 5 1 0 2.327223 2.265712 -0.238042 6 1 0 0.056888 2.800391 0.551334 7 6 0 2.129784 1.197895 -0.136605 8 6 0 1.564042 -1.555004 0.122049 9 1 0 -1.254574 -0.476784 1.780789 10 6 0 2.719411 -1.137973 -0.448292 11 6 0 3.011690 0.273505 -0.585393 12 1 0 1.334760 -2.614427 0.229533 13 1 0 3.459757 -1.846414 -0.820394 14 1 0 3.950307 0.556216 -1.056676 15 8 0 -1.444633 1.179538 -0.562787 16 8 0 -3.256782 -0.636814 -0.157284 17 16 0 -1.982422 -0.170469 -0.603004 18 1 0 -0.870124 1.592153 1.532847 19 1 0 -0.896771 -2.098599 1.105215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0209457 0.6919660 0.5927559 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5254338717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.017188 -0.000174 0.007125 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372180984704E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 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 -0.001690481 0.000272450 -0.000777891 2 6 0.001320189 -0.001300463 -0.000759275 3 6 0.001115887 0.000355679 -0.000083725 4 6 -0.001056569 0.000111700 -0.000387242 5 1 0.000000423 -0.000003794 -0.000007807 6 1 0.000197393 0.000345969 0.000345919 7 6 -0.000405110 0.000070779 0.000366856 8 6 -0.000361572 0.000083328 0.000275340 9 1 0.000201424 -0.000069774 0.000418483 10 6 0.000238228 0.000339706 -0.000121443 11 6 0.000153267 -0.000443610 -0.000076713 12 1 0.000009091 0.000002210 0.000001396 13 1 -0.000006757 -0.000003077 -0.000002580 14 1 -0.000012992 0.000003087 -0.000012377 15 8 0.000657602 0.001757251 0.000657459 16 8 -0.000187617 -0.000007679 0.000029916 17 16 -0.000145882 -0.001403419 -0.000242871 18 1 -0.000163004 0.000029512 0.000154759 19 1 0.000136480 -0.000139855 0.000221796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757251 RMS 0.000559013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635230 RMS 0.000304371 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10941 0.00759 0.00885 0.00988 0.01139 Eigenvalues --- 0.01610 0.01936 0.02271 0.02298 0.02513 Eigenvalues --- 0.02613 0.02790 0.03046 0.03252 0.04572 Eigenvalues --- 0.05005 0.06476 0.07136 0.07831 0.08551 Eigenvalues --- 0.10254 0.10736 0.10946 0.11102 0.11214 Eigenvalues --- 0.11272 0.14250 0.14880 0.15077 0.16509 Eigenvalues --- 0.20291 0.22916 0.25759 0.26257 0.26364 Eigenvalues --- 0.26605 0.27400 0.27489 0.27972 0.28069 Eigenvalues --- 0.29389 0.40732 0.41594 0.42322 0.45575 Eigenvalues --- 0.49655 0.61350 0.63415 0.66418 0.70585 Eigenvalues --- 0.84954 Eigenvectors required to have negative eigenvalues: R3 D18 D20 R18 R7 1 0.68424 0.29418 0.24456 -0.23736 -0.17683 D5 A29 D3 R1 R5 1 -0.16896 0.16376 -0.15872 -0.15165 0.14645 RFO step: Lambda0=1.764572231D-05 Lambda=-3.86492383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696645 RMS(Int)= 0.00003095 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58981 0.00164 0.00000 0.00080 0.00080 2.59061 R2 2.04751 0.00026 0.00000 0.00051 0.00051 2.04802 R3 3.91096 -0.00062 0.00000 0.00562 0.00562 3.91658 R4 2.04767 0.00021 0.00000 0.00082 0.00082 2.04850 R5 2.75684 -0.00042 0.00000 0.00045 0.00045 2.75729 R6 2.75686 -0.00032 0.00000 -0.00060 -0.00060 2.75626 R7 2.59364 0.00075 0.00000 -0.00086 -0.00086 2.59278 R8 2.76099 -0.00027 0.00000 -0.00008 -0.00008 2.76090 R9 2.05077 0.00012 0.00000 -0.00024 -0.00024 2.05053 R10 2.04579 0.00010 0.00000 0.00002 0.00002 2.04582 R11 2.06102 0.00000 0.00000 -0.00003 -0.00003 2.06099 R12 2.55893 0.00027 0.00000 0.00025 0.00025 2.55918 R13 2.55922 0.00022 0.00000 0.00008 0.00008 2.55930 R14 2.05842 0.00000 0.00000 -0.00005 -0.00005 2.05836 R15 2.73619 -0.00028 0.00000 -0.00002 -0.00002 2.73616 R16 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R17 2.05541 0.00000 0.00000 -0.00004 -0.00004 2.05537 R18 2.74717 0.00145 0.00000 0.00120 0.00120 2.74836 R19 2.69916 0.00018 0.00000 -0.00074 -0.00074 2.69843 A1 2.13051 0.00007 0.00000 0.00132 0.00130 2.13181 A2 1.66902 0.00043 0.00000 0.00419 0.00418 1.67320 A3 2.16355 -0.00005 0.00000 0.00029 0.00029 2.16384 A4 1.71981 -0.00009 0.00000 0.00623 0.00622 1.72603 A5 1.98008 -0.00007 0.00000 -0.00220 -0.00220 1.97788 A6 1.44441 -0.00002 0.00000 -0.00685 -0.00684 1.43756 A7 2.11035 -0.00016 0.00000 -0.00055 -0.00055 2.10980 A8 2.10205 0.00008 0.00000 0.00091 0.00091 2.10296 A9 2.06216 0.00009 0.00000 0.00041 0.00041 2.06257 A10 2.12296 -0.00018 0.00000 -0.00075 -0.00075 2.12221 A11 2.05106 0.00008 0.00000 -0.00011 -0.00011 2.05095 A12 2.10224 0.00011 0.00000 0.00108 0.00108 2.10332 A13 2.14613 -0.00016 0.00000 0.00025 0.00025 2.14638 A14 2.12593 -0.00009 0.00000 0.00014 0.00014 2.12607 A15 1.94780 0.00005 0.00000 0.00004 0.00004 1.94784 A16 2.04190 0.00002 0.00000 0.00027 0.00027 2.04217 A17 2.12400 -0.00003 0.00000 -0.00032 -0.00032 2.12368 A18 2.11722 0.00001 0.00000 0.00006 0.00006 2.11727 A19 2.12263 -0.00003 0.00000 -0.00024 -0.00024 2.12239 A20 2.04200 0.00002 0.00000 0.00017 0.00017 2.04217 A21 2.11839 0.00001 0.00000 0.00007 0.00007 2.11846 A22 2.10862 -0.00005 0.00000 0.00021 0.00020 2.10883 A23 2.12117 0.00002 0.00000 -0.00015 -0.00015 2.12102 A24 2.05339 0.00003 0.00000 -0.00006 -0.00006 2.05334 A25 2.09742 -0.00006 0.00000 0.00011 0.00011 2.09752 A26 2.12726 0.00003 0.00000 -0.00011 -0.00011 2.12715 A27 2.05851 0.00003 0.00000 0.00000 0.00000 2.05851 A28 2.13014 0.00008 0.00000 -0.00265 -0.00265 2.12749 A29 2.24544 -0.00014 0.00000 0.00058 0.00058 2.24602 D1 -2.88626 -0.00050 0.00000 -0.01728 -0.01728 -2.90355 D2 0.11199 -0.00036 0.00000 -0.01080 -0.01080 0.10119 D3 -1.07538 -0.00031 0.00000 -0.00662 -0.00662 -1.08200 D4 1.92287 -0.00017 0.00000 -0.00014 -0.00013 1.92274 D5 0.40896 -0.00004 0.00000 -0.01207 -0.01207 0.39689 D6 -2.87597 0.00010 0.00000 -0.00559 -0.00559 -2.88156 D7 1.00699 -0.00021 0.00000 -0.01044 -0.01046 0.99653 D8 -3.11789 -0.00005 0.00000 -0.00669 -0.00667 -3.12456 D9 -1.15019 -0.00012 0.00000 -0.01014 -0.01014 -1.16033 D10 0.00163 -0.00009 0.00000 0.00244 0.00244 0.00407 D11 3.01753 0.00003 0.00000 0.00453 0.00453 3.02205 D12 -2.99982 -0.00023 0.00000 -0.00394 -0.00394 -3.00376 D13 0.01608 -0.00010 0.00000 -0.00185 -0.00185 0.01423 D14 0.11950 -0.00005 0.00000 -0.00484 -0.00484 0.11466 D15 -3.03432 0.00000 0.00000 -0.00378 -0.00378 -3.03810 D16 3.12165 0.00006 0.00000 0.00139 0.00139 3.12304 D17 -0.03217 0.00011 0.00000 0.00245 0.00245 -0.02972 D18 -0.50387 -0.00033 0.00000 0.00546 0.00546 -0.49841 D19 3.04422 0.00030 0.00000 0.00412 0.00412 3.04834 D20 2.76705 -0.00045 0.00000 0.00340 0.00340 2.77046 D21 0.03196 0.00018 0.00000 0.00206 0.00206 0.03402 D22 0.00967 0.00003 0.00000 0.00034 0.00034 0.01001 D23 3.13153 0.00000 0.00000 0.00049 0.00049 3.13202 D24 3.02713 0.00013 0.00000 0.00227 0.00227 3.02940 D25 -0.13419 0.00010 0.00000 0.00241 0.00241 -0.13177 D26 0.02196 -0.00005 0.00000 -0.00143 -0.00143 0.02053 D27 -3.12178 -0.00005 0.00000 -0.00136 -0.00136 -3.12314 D28 -3.13239 0.00001 0.00000 -0.00032 -0.00032 -3.13271 D29 0.00706 0.00001 0.00000 -0.00025 -0.00025 0.00681 D30 -0.02090 0.00004 0.00000 0.00073 0.00073 -0.02018 D31 3.12191 0.00000 0.00000 0.00038 0.00038 3.12229 D32 3.14127 0.00007 0.00000 0.00057 0.00057 -3.14134 D33 0.00091 0.00003 0.00000 0.00023 0.00023 0.00113 D34 0.00506 -0.00004 0.00000 -0.00020 -0.00020 0.00486 D35 -3.13448 -0.00003 0.00000 -0.00026 -0.00026 -3.13474 D36 -3.13771 0.00001 0.00000 0.00014 0.00014 -3.13758 D37 0.00594 0.00001 0.00000 0.00007 0.00007 0.00601 D38 1.79953 0.00009 0.00000 0.01335 0.01335 1.81288 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.032989 0.001800 NO RMS Displacement 0.006985 0.001200 NO Predicted change in Energy=-1.052439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632269 1.934449 0.028831 2 6 0 -0.680348 1.017149 -0.334133 3 6 0 -0.947360 -0.414525 -0.244851 4 6 0 -2.154045 -0.894423 0.197990 5 1 0 0.727931 2.522960 -1.048874 6 1 0 -1.547990 2.984465 -0.225949 7 6 0 0.556028 1.448393 -0.976603 8 6 0 0.056747 -1.323722 -0.792275 9 1 0 -2.783367 -0.354693 0.898041 10 6 0 1.200632 -0.863542 -1.352597 11 6 0 1.458901 0.557715 -1.451501 12 1 0 -0.146627 -2.390867 -0.713036 13 1 0 1.957068 -1.543643 -1.744671 14 1 0 2.389642 0.875501 -1.915962 15 8 0 -3.025710 1.369447 -1.397570 16 8 0 -4.787127 -0.511046 -1.063450 17 16 0 -3.525204 0.006426 -1.486297 18 1 0 -2.452270 1.721351 0.705059 19 1 0 -2.387005 -1.951590 0.185819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370889 0.000000 3 C 2.462049 1.459095 0.000000 4 C 2.881560 2.471649 1.372043 0.000000 5 H 2.660515 2.182103 3.475898 4.641009 0.000000 6 H 1.083766 2.152868 3.451702 3.948772 2.463739 7 C 2.456785 1.458549 2.503218 3.770007 1.090627 8 C 3.760674 2.496573 1.461007 2.460188 3.913220 9 H 2.705684 2.796944 2.163494 1.085093 4.939695 10 C 4.214549 2.848219 2.458167 3.695826 3.432796 11 C 3.693523 2.456822 2.862052 4.228818 2.135091 12 H 4.633127 3.470303 2.183186 2.664403 5.002333 13 H 5.303374 3.937414 3.458332 4.593111 4.304900 14 H 4.591226 3.456455 3.948716 5.314745 2.495444 15 O 2.072564 2.599179 2.971676 2.903570 3.942335 16 O 4.138436 4.442175 3.927242 2.944712 6.294543 17 S 3.097756 3.231447 2.892001 2.351262 4.961194 18 H 1.084019 2.171527 2.780117 2.681106 3.719212 19 H 3.961764 3.463588 2.149564 1.082599 5.590071 6 7 8 9 10 6 H 0.000000 7 C 2.711067 0.000000 8 C 4.632103 2.822743 0.000000 9 H 3.733562 4.232844 3.444188 0.000000 10 C 4.861215 2.429389 1.354326 4.603971 0.000000 11 C 4.053700 1.354259 2.437297 4.934539 1.447914 12 H 5.576313 3.911920 1.089238 3.700537 2.134682 13 H 5.924163 3.391920 2.136970 5.556010 1.090162 14 H 4.775857 2.138397 3.397300 6.015980 2.180687 15 O 2.482868 3.607255 4.137763 2.881184 4.780191 16 O 4.838596 5.691770 4.919054 2.808371 6.005090 17 S 3.790326 4.358384 3.883469 2.523054 4.807103 18 H 1.811065 3.457217 4.220147 2.111119 4.925374 19 H 5.023758 4.644627 2.706069 1.792887 4.052371 11 12 13 14 15 11 C 0.000000 12 H 3.437613 0.000000 13 H 2.179409 2.491503 0.000000 14 H 1.087654 4.306838 2.463477 0.000000 15 O 4.557801 4.785151 5.782270 5.462485 0.000000 16 O 6.348676 5.019039 6.856710 7.359028 2.598169 17 S 5.014621 4.214229 5.703049 5.993772 1.454370 18 H 4.615415 4.923141 6.008628 5.570397 2.207650 19 H 4.875286 2.453609 4.771182 5.935173 3.734214 16 17 18 19 16 O 0.000000 17 S 1.427945 0.000000 18 H 3.682767 2.982314 0.000000 19 H 3.065359 2.815190 3.710036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048254 1.760189 0.854164 2 6 0 0.883270 0.813114 0.515566 3 6 0 0.586031 -0.609524 0.644816 4 6 0 -0.629773 -1.051155 1.102293 5 1 0 2.321944 2.268210 -0.242384 6 1 0 0.057872 2.800716 0.570283 7 6 0 2.127355 1.199963 -0.140152 8 6 0 1.569561 -1.554717 0.121538 9 1 0 -1.246182 -0.478967 1.787907 10 6 0 2.721943 -1.134706 -0.452749 11 6 0 3.010202 0.277441 -0.591318 12 1 0 1.343680 -2.614684 0.230569 13 1 0 3.463018 -1.841365 -0.826774 14 1 0 3.946636 0.562342 -1.065569 15 8 0 -1.456020 1.185756 -0.554290 16 8 0 -3.256421 -0.646801 -0.165992 17 16 0 -1.984557 -0.168243 -0.604593 18 1 0 -0.871356 1.583412 1.537062 19 1 0 -0.885189 -2.103048 1.119709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135319 0.6906742 0.5919580 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3359530943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001013 -0.000453 -0.000727 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372671350613E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9999 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 -0.000254006 0.000006292 -0.000136215 2 6 0.000117776 -0.000001381 0.000001688 3 6 -0.000045945 0.000043004 -0.000062993 4 6 -0.000144102 0.000091701 -0.000077239 5 1 0.000001149 -0.000001176 -0.000000896 6 1 0.000080057 0.000005845 -0.000011334 7 6 -0.000026565 -0.000018142 0.000028058 8 6 -0.000021110 0.000000275 0.000012484 9 1 -0.000006877 -0.000023413 -0.000063039 10 6 0.000017848 0.000022830 -0.000004608 11 6 0.000003364 -0.000033281 -0.000004571 12 1 -0.000001751 -0.000000023 -0.000002416 13 1 -0.000001475 0.000000169 -0.000000065 14 1 -0.000000077 0.000000991 0.000000166 15 8 0.000048077 0.000007645 0.000187003 16 8 0.000042980 -0.000000448 0.000007585 17 16 0.000193527 -0.000169145 0.000169018 18 1 0.000037394 0.000007425 0.000024472 19 1 -0.000040264 0.000060832 -0.000067100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254006 RMS 0.000072716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917548 RMS 0.000210308 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09380 0.00214 0.00789 0.00918 0.01135 Eigenvalues --- 0.01580 0.01666 0.02223 0.02285 0.02441 Eigenvalues --- 0.02629 0.02756 0.03045 0.03241 0.04587 Eigenvalues --- 0.04992 0.06519 0.07134 0.07819 0.08560 Eigenvalues --- 0.10260 0.10740 0.10947 0.11136 0.11217 Eigenvalues --- 0.11437 0.14256 0.14880 0.15074 0.16510 Eigenvalues --- 0.20324 0.22837 0.25754 0.26258 0.26359 Eigenvalues --- 0.26598 0.27400 0.27488 0.27973 0.28069 Eigenvalues --- 0.29294 0.40730 0.41605 0.42312 0.45574 Eigenvalues --- 0.49697 0.61451 0.63415 0.66446 0.70600 Eigenvalues --- 0.85601 Eigenvectors required to have negative eigenvalues: R3 D18 D20 R18 R7 1 -0.69507 -0.29477 -0.24907 0.24143 0.17517 A29 A4 R1 R5 A28 1 -0.17146 0.15394 0.15178 -0.14662 -0.14210 RFO step: Lambda0=7.504550766D-06 Lambda=-1.86820055D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01091484 RMS(Int)= 0.00009930 Iteration 2 RMS(Cart)= 0.00015018 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59061 -0.00013 0.00000 -0.00095 -0.00095 2.58966 R2 2.04802 0.00001 0.00000 0.00000 0.00000 2.04803 R3 3.91658 -0.00040 0.00000 0.01942 0.01942 3.93599 R4 2.04850 -0.00001 0.00000 -0.00023 -0.00023 2.04827 R5 2.75729 -0.00019 0.00000 0.00026 0.00026 2.75755 R6 2.75626 -0.00006 0.00000 0.00031 0.00031 2.75657 R7 2.59278 0.00006 0.00000 0.00045 0.00045 2.59323 R8 2.76090 -0.00003 0.00000 -0.00029 -0.00029 2.76061 R9 2.05053 -0.00005 0.00000 0.00034 0.00034 2.05087 R10 2.04582 -0.00005 0.00000 0.00016 0.00016 2.04597 R11 2.06099 0.00000 0.00000 0.00005 0.00005 2.06104 R12 2.55918 0.00004 0.00000 -0.00008 -0.00008 2.55910 R13 2.55930 0.00004 0.00000 0.00005 0.00005 2.55936 R14 2.05836 0.00000 0.00000 0.00006 0.00006 2.05842 R15 2.73616 0.00002 0.00000 0.00000 0.00000 2.73616 R16 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R17 2.05537 0.00000 0.00000 0.00009 0.00009 2.05546 R18 2.74836 0.00007 0.00000 -0.00032 -0.00032 2.74805 R19 2.69843 -0.00004 0.00000 0.00008 0.00008 2.69850 A1 2.13181 0.00009 0.00000 -0.00169 -0.00170 2.13011 A2 1.67320 -0.00084 0.00000 -0.00123 -0.00122 1.67197 A3 2.16384 -0.00009 0.00000 0.00262 0.00259 2.16643 A4 1.72603 0.00068 0.00000 0.01349 0.01349 1.73952 A5 1.97788 0.00002 0.00000 -0.00037 -0.00034 1.97754 A6 1.43756 0.00004 0.00000 -0.01563 -0.01561 1.42195 A7 2.10980 -0.00057 0.00000 0.00109 0.00108 2.11088 A8 2.10296 0.00046 0.00000 0.00013 0.00013 2.10308 A9 2.06257 0.00009 0.00000 -0.00053 -0.00053 2.06203 A10 2.12221 -0.00022 0.00000 -0.00048 -0.00048 2.12172 A11 2.05095 0.00003 0.00000 0.00047 0.00048 2.05143 A12 2.10332 0.00018 0.00000 -0.00004 -0.00004 2.10328 A13 2.14638 0.00003 0.00000 -0.00031 -0.00031 2.14607 A14 2.12607 0.00003 0.00000 0.00006 0.00006 2.12613 A15 1.94784 -0.00002 0.00000 -0.00043 -0.00043 1.94741 A16 2.04217 0.00004 0.00000 -0.00002 -0.00002 2.04215 A17 2.12368 -0.00008 0.00000 0.00010 0.00010 2.12378 A18 2.11727 0.00004 0.00000 -0.00007 -0.00007 2.11720 A19 2.12239 -0.00005 0.00000 -0.00013 -0.00013 2.12226 A20 2.04217 0.00003 0.00000 0.00015 0.00015 2.04231 A21 2.11846 0.00003 0.00000 0.00000 0.00000 2.11845 A22 2.10883 0.00000 0.00000 -0.00009 -0.00009 2.10874 A23 2.12102 0.00000 0.00000 0.00002 0.00002 2.12104 A24 2.05334 0.00000 0.00000 0.00007 0.00007 2.05341 A25 2.09752 0.00000 0.00000 0.00016 0.00016 2.09769 A26 2.12715 0.00000 0.00000 -0.00011 -0.00011 2.12705 A27 2.05851 0.00000 0.00000 -0.00006 -0.00006 2.05845 A28 2.12749 -0.00092 0.00000 0.00041 0.00041 2.12790 A29 2.24602 0.00003 0.00000 0.00110 0.00110 2.24712 D1 -2.90355 0.00030 0.00000 -0.00986 -0.00986 -2.91341 D2 0.10119 0.00019 0.00000 -0.00392 -0.00392 0.09727 D3 -1.08200 0.00058 0.00000 0.00519 0.00519 -1.07681 D4 1.92274 0.00048 0.00000 0.01113 0.01113 1.93387 D5 0.39689 0.00007 0.00000 -0.01438 -0.01439 0.38249 D6 -2.88156 -0.00004 0.00000 -0.00845 -0.00845 -2.89001 D7 0.99653 -0.00011 0.00000 -0.02703 -0.02702 0.96951 D8 -3.12456 -0.00007 0.00000 -0.02601 -0.02597 3.13266 D9 -1.16033 -0.00010 0.00000 -0.02925 -0.02932 -1.18965 D10 0.00407 0.00012 0.00000 0.00739 0.00739 0.01146 D11 3.02205 0.00001 0.00000 0.00692 0.00692 3.02897 D12 -3.00376 0.00020 0.00000 0.00154 0.00154 -3.00222 D13 0.01423 0.00009 0.00000 0.00107 0.00107 0.01529 D14 0.11466 0.00008 0.00000 -0.00747 -0.00747 0.10719 D15 -3.03810 0.00005 0.00000 -0.00650 -0.00650 -3.04460 D16 3.12304 -0.00007 0.00000 -0.00157 -0.00157 3.12147 D17 -0.02972 -0.00011 0.00000 -0.00060 -0.00060 -0.03032 D18 -0.49841 -0.00002 0.00000 -0.00002 -0.00002 -0.49842 D19 3.04834 -0.00014 0.00000 0.00217 0.00217 3.05051 D20 2.77046 0.00010 0.00000 0.00044 0.00044 2.77089 D21 0.03402 -0.00001 0.00000 0.00262 0.00262 0.03664 D22 0.01001 -0.00002 0.00000 -0.00057 -0.00057 0.00944 D23 3.13202 0.00002 0.00000 0.00014 0.00014 3.13216 D24 3.02940 -0.00016 0.00000 -0.00108 -0.00108 3.02832 D25 -0.13177 -0.00012 0.00000 -0.00037 -0.00037 -0.13214 D26 0.02053 0.00005 0.00000 -0.00041 -0.00041 0.02012 D27 -3.12314 0.00003 0.00000 -0.00089 -0.00089 -3.12402 D28 -3.13271 0.00001 0.00000 0.00060 0.00061 -3.13210 D29 0.00681 0.00000 0.00000 0.00013 0.00013 0.00694 D30 -0.02018 -0.00004 0.00000 -0.00044 -0.00044 -0.02062 D31 3.12229 0.00001 0.00000 0.00010 0.00010 3.12239 D32 -3.14134 -0.00008 0.00000 -0.00118 -0.00118 3.14067 D33 0.00113 -0.00003 0.00000 -0.00064 -0.00064 0.00049 D34 0.00486 0.00003 0.00000 0.00096 0.00096 0.00582 D35 -3.13474 0.00004 0.00000 0.00142 0.00142 -3.13332 D36 -3.13758 -0.00002 0.00000 0.00044 0.00044 -3.13714 D37 0.00601 -0.00001 0.00000 0.00090 0.00090 0.00691 D38 1.81288 -0.00005 0.00000 0.03435 0.03435 1.84724 Item Value Threshold Converged? Maximum Force 0.000918 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.057223 0.001800 NO RMS Displacement 0.010881 0.001200 NO Predicted change in Energy=-5.647105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626215 1.939700 0.034960 2 6 0 -0.679763 1.020218 -0.334834 3 6 0 -0.948974 -0.411176 -0.245411 4 6 0 -2.157082 -0.888655 0.196897 5 1 0 0.730383 2.523117 -1.052494 6 1 0 -1.534474 2.990796 -0.212701 7 6 0 0.557071 1.448866 -0.978535 8 6 0 0.053368 -1.322402 -0.792280 9 1 0 -2.785693 -0.347109 0.896466 10 6 0 1.197913 -0.864424 -1.353123 11 6 0 1.458077 0.556384 -1.453470 12 1 0 -0.152006 -2.389186 -0.712895 13 1 0 1.953174 -1.545994 -1.744957 14 1 0 2.388672 0.872436 -1.919514 15 8 0 -3.040226 1.368254 -1.383575 16 8 0 -4.777309 -0.541328 -1.084432 17 16 0 -3.517367 -0.001691 -1.485030 18 1 0 -2.450522 1.727626 0.706057 19 1 0 -2.391402 -1.945628 0.186840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370389 0.000000 3 C 2.462494 1.459232 0.000000 4 C 2.882297 2.471640 1.372279 0.000000 5 H 2.660166 2.182259 3.475874 4.640972 0.000000 6 H 1.083769 2.151424 3.452143 3.950386 2.460397 7 C 2.456588 1.458714 2.503077 3.769916 1.090653 8 C 3.761201 2.496919 1.460852 2.460223 3.913321 9 H 2.704826 2.796539 2.163684 1.085275 4.939579 10 C 4.214924 2.848588 2.457963 3.695827 3.432841 11 C 3.693487 2.457000 2.861726 4.228620 2.135032 12 H 4.633771 3.470662 2.183169 2.664516 5.002466 13 H 5.303790 3.937797 3.458166 4.593158 4.304926 14 H 4.591115 3.456637 3.948438 5.314557 2.495274 15 O 2.082839 2.606294 2.972393 2.893349 3.957375 16 O 4.163884 4.448619 3.921358 2.937351 6.302898 17 S 3.107382 3.227886 2.881142 2.337939 4.960355 18 H 1.083896 2.172434 2.781081 2.681470 3.720681 19 H 3.962872 3.463827 2.149881 1.082682 5.590276 6 7 8 9 10 6 H 0.000000 7 C 2.708987 0.000000 8 C 4.632583 2.822823 0.000000 9 H 3.733285 4.232639 3.444319 0.000000 10 C 4.860989 2.429466 1.354352 4.604062 0.000000 11 C 4.052312 1.354215 2.437256 4.934379 1.447913 12 H 5.577241 3.912032 1.089270 3.700869 2.134730 13 H 5.924015 3.392004 2.137019 5.556195 1.090179 14 H 4.774068 2.138335 3.397295 6.015903 2.180686 15 O 2.504171 3.620925 4.142412 2.864585 4.790365 16 O 4.873581 5.694532 4.902130 2.815708 5.989980 17 S 3.808630 4.354503 3.869668 2.515191 4.795370 18 H 1.810762 3.458493 4.221037 2.110242 4.926462 19 H 5.026156 4.644802 2.706287 1.792846 4.052613 11 12 13 14 15 11 C 0.000000 12 H 3.437616 0.000000 13 H 2.179467 2.491568 0.000000 14 H 1.087701 4.306873 2.463520 0.000000 15 O 4.571515 4.786437 5.792882 5.477773 0.000000 16 O 6.342019 4.994602 6.837036 7.351692 2.598740 17 S 5.006744 4.197854 5.690277 5.986165 1.454203 18 H 4.616548 4.923895 6.009709 5.571604 2.200786 19 H 4.875364 2.453806 4.771467 5.935261 3.724109 16 17 18 19 16 O 0.000000 17 S 1.427985 0.000000 18 H 3.710518 2.988237 0.000000 19 H 3.046431 2.800328 3.710240 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034577 1.775441 0.846228 2 6 0 0.887102 0.819407 0.507894 3 6 0 0.581668 -0.600518 0.648900 4 6 0 -0.637060 -1.030806 1.110099 5 1 0 2.333253 2.259121 -0.265491 6 1 0 0.083315 2.814333 0.560990 7 6 0 2.132764 1.192986 -0.152873 8 6 0 1.558959 -1.556057 0.133211 9 1 0 -1.249778 -0.448712 1.790955 10 6 0 2.713331 -1.147855 -0.445639 11 6 0 3.009423 0.261336 -0.597169 12 1 0 1.326623 -2.613718 0.251040 13 1 0 3.449900 -1.862097 -0.814172 14 1 0 3.946543 0.536614 -1.075834 15 8 0 -1.466481 1.190132 -0.548505 16 8 0 -3.250958 -0.662436 -0.178261 17 16 0 -1.978716 -0.169890 -0.600089 18 1 0 -0.862245 1.608639 1.525914 19 1 0 -0.898319 -2.081116 1.138243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0078415 0.6921694 0.5924557 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3430066507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003817 -0.000058 0.001055 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.371061875097E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9999 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 0.000009675 -0.000040479 -0.000035437 2 6 0.000060558 0.000088430 0.000417740 3 6 -0.000090079 -0.000045199 -0.000078809 4 6 0.000233561 -0.000137333 0.000163940 5 1 0.000012316 0.000000469 0.000026672 6 1 -0.000203315 -0.000017828 -0.000199214 7 6 0.000043260 0.000001350 -0.000080222 8 6 0.000043193 -0.000008549 -0.000021250 9 1 0.000051283 0.000000102 0.000152033 10 6 -0.000042001 -0.000049847 -0.000003856 11 6 -0.000013538 0.000070378 -0.000004107 12 1 0.000010085 -0.000001131 0.000019765 13 1 0.000002901 -0.000000235 0.000003704 14 1 0.000007646 -0.000001473 0.000015610 15 8 0.000183075 -0.000089532 -0.000176702 16 8 -0.000011406 -0.000024078 0.000118791 17 16 -0.000479545 0.000380355 -0.000510324 18 1 0.000145008 -0.000035572 0.000167692 19 1 0.000037324 -0.000089828 0.000023973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510324 RMS 0.000146156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001716037 RMS 0.000351326 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11163 0.00624 0.00800 0.00918 0.01135 Eigenvalues --- 0.01617 0.01952 0.02273 0.02281 0.02472 Eigenvalues --- 0.02619 0.02791 0.03044 0.03263 0.04584 Eigenvalues --- 0.05016 0.06519 0.07141 0.07874 0.08571 Eigenvalues --- 0.10264 0.10741 0.10947 0.11144 0.11218 Eigenvalues --- 0.11535 0.14256 0.14880 0.15077 0.16510 Eigenvalues --- 0.20356 0.23309 0.25775 0.26258 0.26364 Eigenvalues --- 0.26612 0.27403 0.27490 0.27987 0.28069 Eigenvalues --- 0.29371 0.40743 0.41617 0.42362 0.45588 Eigenvalues --- 0.49723 0.61604 0.63415 0.66461 0.70621 Eigenvalues --- 0.86198 Eigenvectors required to have negative eigenvalues: R3 D18 R18 D20 R7 1 0.72035 0.26539 -0.23788 0.22259 -0.17134 A29 D5 R1 A28 R5 1 0.15972 -0.15694 -0.15145 0.15033 0.14529 RFO step: Lambda0=1.442350099D-05 Lambda=-4.84595131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00798323 RMS(Int)= 0.00005557 Iteration 2 RMS(Cart)= 0.00008437 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58966 0.00019 0.00000 0.00041 0.00041 2.59007 R2 2.04803 0.00001 0.00000 0.00005 0.00005 2.04807 R3 3.93599 0.00052 0.00000 -0.01182 -0.01182 3.92418 R4 2.04827 0.00000 0.00000 0.00003 0.00003 2.04830 R5 2.75755 0.00033 0.00000 0.00015 0.00015 2.75770 R6 2.75657 0.00010 0.00000 -0.00006 -0.00006 2.75651 R7 2.59323 -0.00010 0.00000 -0.00066 -0.00066 2.59257 R8 2.76061 0.00006 0.00000 0.00043 0.00043 2.76104 R9 2.05087 0.00007 0.00000 -0.00034 -0.00034 2.05053 R10 2.04597 0.00008 0.00000 -0.00014 -0.00014 2.04583 R11 2.06104 0.00000 0.00000 -0.00002 -0.00002 2.06101 R12 2.55910 -0.00007 0.00000 -0.00005 -0.00005 2.55905 R13 2.55936 -0.00007 0.00000 -0.00015 -0.00015 2.55921 R14 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R15 2.73616 -0.00003 0.00000 0.00012 0.00012 2.73627 R16 2.06014 0.00000 0.00000 -0.00003 -0.00003 2.06011 R17 2.05546 0.00000 0.00000 -0.00006 -0.00006 2.05539 R18 2.74805 -0.00015 0.00000 -0.00037 -0.00037 2.74767 R19 2.69850 0.00005 0.00000 -0.00015 -0.00015 2.69835 A1 2.13011 -0.00014 0.00000 0.00098 0.00098 2.13109 A2 1.67197 0.00142 0.00000 0.00107 0.00107 1.67305 A3 2.16643 0.00006 0.00000 -0.00198 -0.00200 2.16443 A4 1.73952 -0.00124 0.00000 -0.01089 -0.01089 1.72862 A5 1.97754 0.00003 0.00000 0.00070 0.00072 1.97827 A6 1.42195 0.00005 0.00000 0.01154 0.01155 1.43350 A7 2.11088 0.00081 0.00000 -0.00075 -0.00076 2.11013 A8 2.10308 -0.00066 0.00000 -0.00010 -0.00011 2.10298 A9 2.06203 -0.00015 0.00000 0.00025 0.00024 2.06228 A10 2.12172 0.00040 0.00000 0.00080 0.00079 2.12252 A11 2.05143 -0.00006 0.00000 -0.00044 -0.00044 2.05099 A12 2.10328 -0.00032 0.00000 -0.00028 -0.00028 2.10300 A13 2.14607 -0.00005 0.00000 0.00045 0.00044 2.14652 A14 2.12613 -0.00005 0.00000 0.00013 0.00013 2.12626 A15 1.94741 0.00004 0.00000 0.00049 0.00049 1.94790 A16 2.04215 -0.00006 0.00000 -0.00011 -0.00011 2.04204 A17 2.12378 0.00012 0.00000 0.00007 0.00007 2.12386 A18 2.11720 -0.00006 0.00000 0.00003 0.00003 2.11723 A19 2.12226 0.00009 0.00000 0.00022 0.00022 2.12248 A20 2.04231 -0.00005 0.00000 -0.00022 -0.00022 2.04209 A21 2.11845 -0.00005 0.00000 -0.00001 -0.00001 2.11844 A22 2.10874 0.00000 0.00000 0.00004 0.00004 2.10877 A23 2.12104 0.00000 0.00000 0.00004 0.00004 2.12108 A24 2.05341 0.00000 0.00000 -0.00008 -0.00008 2.05333 A25 2.09769 0.00000 0.00000 -0.00012 -0.00012 2.09757 A26 2.12705 0.00000 0.00000 0.00011 0.00011 2.12716 A27 2.05845 0.00000 0.00000 0.00001 0.00001 2.05846 A28 2.12790 0.00172 0.00000 0.00054 0.00054 2.12844 A29 2.24712 -0.00005 0.00000 -0.00035 -0.00035 2.24677 D1 -2.91341 -0.00031 0.00000 0.01004 0.01004 -2.90337 D2 0.09727 -0.00023 0.00000 0.00456 0.00456 0.10183 D3 -1.07681 -0.00089 0.00000 -0.00217 -0.00217 -1.07898 D4 1.93387 -0.00081 0.00000 -0.00765 -0.00765 1.92622 D5 0.38249 0.00012 0.00000 0.01244 0.01243 0.39493 D6 -2.89001 0.00020 0.00000 0.00696 0.00695 -2.88306 D7 0.96951 0.00011 0.00000 0.01929 0.01930 0.98881 D8 3.13266 0.00006 0.00000 0.01803 0.01806 -3.13247 D9 -1.18965 0.00021 0.00000 0.02116 0.02112 -1.16853 D10 0.01146 -0.00026 0.00000 -0.00689 -0.00689 0.00457 D11 3.02897 -0.00009 0.00000 -0.00625 -0.00625 3.02272 D12 -3.00222 -0.00029 0.00000 -0.00151 -0.00151 -3.00373 D13 0.01529 -0.00012 0.00000 -0.00088 -0.00088 0.01442 D14 0.10719 -0.00005 0.00000 0.00686 0.00686 0.11406 D15 -3.04460 -0.00001 0.00000 0.00588 0.00588 -3.03872 D16 3.12147 0.00010 0.00000 0.00146 0.00146 3.12293 D17 -0.03032 0.00014 0.00000 0.00047 0.00047 -0.02985 D18 -0.49842 -0.00003 0.00000 0.00111 0.00111 -0.49732 D19 3.05051 0.00014 0.00000 -0.00228 -0.00228 3.04823 D20 2.77089 -0.00022 0.00000 0.00046 0.00046 2.77135 D21 0.03664 -0.00005 0.00000 -0.00293 -0.00293 0.03371 D22 0.00944 0.00003 0.00000 0.00044 0.00044 0.00988 D23 3.13216 -0.00004 0.00000 -0.00023 -0.00023 3.13193 D24 3.02832 0.00025 0.00000 0.00115 0.00115 3.02947 D25 -0.13214 0.00018 0.00000 0.00048 0.00048 -0.13166 D26 0.02012 -0.00005 0.00000 0.00039 0.00039 0.02051 D27 -3.12402 -0.00003 0.00000 0.00089 0.00089 -3.12313 D28 -3.13210 -0.00001 0.00000 -0.00064 -0.00064 -3.13274 D29 0.00694 0.00001 0.00000 -0.00014 -0.00014 0.00680 D30 -0.02062 0.00006 0.00000 0.00043 0.00043 -0.02019 D31 3.12239 -0.00002 0.00000 -0.00010 -0.00010 3.12230 D32 3.14067 0.00013 0.00000 0.00113 0.00113 -3.14139 D33 0.00049 0.00005 0.00000 0.00060 0.00060 0.00110 D34 0.00582 -0.00005 0.00000 -0.00086 -0.00086 0.00495 D35 -3.13332 -0.00007 0.00000 -0.00135 -0.00134 -3.13467 D36 -3.13714 0.00003 0.00000 -0.00036 -0.00036 -3.13750 D37 0.00691 0.00001 0.00000 -0.00084 -0.00084 0.00606 D38 1.84724 -0.00023 0.00000 -0.02693 -0.02693 1.82031 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.039048 0.001800 NO RMS Displacement 0.007997 0.001200 NO Predicted change in Energy=-1.708361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630303 1.936423 0.030324 2 6 0 -0.679837 1.018420 -0.333611 3 6 0 -0.947947 -0.413305 -0.244868 4 6 0 -2.154660 -0.892844 0.197936 5 1 0 0.729725 2.523096 -1.048352 6 1 0 -1.544458 2.986304 -0.224601 7 6 0 0.556923 1.448644 -0.976326 8 6 0 0.055472 -1.323115 -0.792720 9 1 0 -2.784142 -0.352855 0.897647 10 6 0 1.199604 -0.863732 -1.353068 11 6 0 1.458934 0.557416 -1.451638 12 1 0 -0.148753 -2.390135 -0.713758 13 1 0 1.955473 -1.544291 -1.745440 14 1 0 2.389844 0.874580 -1.916217 15 8 0 -3.030316 1.368089 -1.394163 16 8 0 -4.784463 -0.520664 -1.067687 17 16 0 -3.523950 0.003546 -1.486275 18 1 0 -2.451182 1.724080 0.705554 19 1 0 -2.388336 -1.949853 0.185233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370607 0.000000 3 C 2.462226 1.459312 0.000000 4 C 2.882324 2.471958 1.371930 0.000000 5 H 2.660350 2.182148 3.476006 4.641288 0.000000 6 H 1.083793 2.152213 3.451605 3.949516 2.462729 7 C 2.456671 1.458681 2.503301 3.770164 1.090640 8 C 3.760828 2.496847 1.461077 2.459922 3.913221 9 H 2.706360 2.797229 2.163471 1.085095 4.940168 10 C 4.214619 2.848524 2.458245 3.695612 3.432818 11 C 3.693407 2.457000 2.862108 4.228760 2.135013 12 H 4.633330 3.470563 2.183215 2.663969 5.002351 13 H 5.303442 3.937716 3.458423 4.592852 4.304884 14 H 4.591091 3.456628 3.948785 5.314692 2.495354 15 O 2.076585 2.602266 2.971617 2.900582 3.948611 16 O 4.146279 4.444728 3.925228 2.942140 6.298501 17 S 3.101932 3.232271 2.889749 2.348412 4.963230 18 H 1.083913 2.171516 2.780545 2.682143 3.719245 19 H 3.962543 3.463930 2.149579 1.082605 5.590287 6 7 8 9 10 6 H 0.000000 7 C 2.710220 0.000000 8 C 4.631806 2.822731 0.000000 9 H 3.734466 4.233189 3.444148 0.000000 10 C 4.860668 2.429414 1.354275 4.604014 0.000000 11 C 4.052836 1.354190 2.437268 4.934716 1.447974 12 H 5.576143 3.911924 1.089254 3.700326 2.134641 13 H 5.923576 3.391922 2.136960 5.556022 1.090162 14 H 4.774901 2.138351 3.397264 6.016191 2.180719 15 O 2.488829 3.612390 4.138406 2.876569 4.782775 16 O 4.848429 5.693587 4.913707 2.809268 6.000683 17 S 3.795663 4.359114 3.879860 2.521393 4.804360 18 H 1.811228 3.457352 4.220609 2.112207 4.925742 19 H 5.024514 4.644734 2.705807 1.792931 4.052079 11 12 13 14 15 11 C 0.000000 12 H 3.437613 0.000000 13 H 2.179459 2.491504 0.000000 14 H 1.087668 4.306826 2.463489 0.000000 15 O 4.562221 4.784413 5.784760 5.467561 0.000000 16 O 6.347415 5.010987 6.850832 7.357812 2.598271 17 S 5.013691 4.209328 5.699740 5.993038 1.454007 18 H 4.615581 4.923656 6.009012 5.570536 2.207020 19 H 4.875164 2.453113 4.770813 5.935025 3.730332 16 17 18 19 16 O 0.000000 17 S 1.427903 0.000000 18 H 3.691539 2.985830 0.000000 19 H 3.058401 2.810574 3.711127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043374 1.765376 0.851139 2 6 0 0.885142 0.815313 0.513793 3 6 0 0.584626 -0.606575 0.646144 4 6 0 -0.631788 -1.044812 1.104922 5 1 0 2.327170 2.265104 -0.248065 6 1 0 0.065868 2.804847 0.564478 7 6 0 2.130052 1.197549 -0.143355 8 6 0 1.565884 -1.555214 0.124645 9 1 0 -1.247328 -0.469695 1.788868 10 6 0 2.719028 -1.139236 -0.450927 11 6 0 3.010505 0.271988 -0.592768 12 1 0 1.337535 -2.614416 0.236107 13 1 0 3.458356 -1.848434 -0.823602 14 1 0 3.947438 0.553614 -1.068019 15 8 0 -1.458953 1.186463 -0.553567 16 8 0 -3.255048 -0.650972 -0.167707 17 16 0 -1.983779 -0.168595 -0.603704 18 1 0 -0.867475 1.592338 1.533622 19 1 0 -0.889543 -2.096103 1.124499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117697 0.6909105 0.5919677 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3250414743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002562 0.000004 -0.000641 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372787037043E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 -0.000091170 0.000010557 -0.000068438 2 6 0.000046546 -0.000054265 -0.000001637 3 6 0.000036010 0.000019365 -0.000020483 4 6 -0.000050173 0.000017016 -0.000009337 5 1 0.000000796 -0.000000224 0.000001182 6 1 0.000003415 0.000005193 0.000009974 7 6 -0.000017594 0.000005884 0.000014325 8 6 -0.000013272 0.000002013 0.000007935 9 1 0.000003991 -0.000003871 0.000000390 10 6 0.000009580 0.000013109 -0.000004005 11 6 0.000004133 -0.000017856 -0.000003994 12 1 -0.000000054 0.000000076 -0.000000496 13 1 -0.000000369 0.000000083 -0.000000419 14 1 -0.000000037 0.000000008 0.000000160 15 8 0.000054402 0.000075975 0.000037317 16 8 0.000001216 -0.000001910 0.000007297 17 16 0.000006264 -0.000071505 0.000016914 18 1 0.000008423 -0.000004035 0.000017305 19 1 -0.000002108 0.000004385 -0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091170 RMS 0.000026770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000128127 RMS 0.000027721 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10143 0.00523 0.00783 0.00910 0.01131 Eigenvalues --- 0.01612 0.01887 0.02255 0.02278 0.02462 Eigenvalues --- 0.02621 0.02774 0.03044 0.03242 0.04561 Eigenvalues --- 0.05004 0.06511 0.07133 0.07867 0.08562 Eigenvalues --- 0.10266 0.10741 0.10947 0.11146 0.11218 Eigenvalues --- 0.11567 0.14256 0.14880 0.15076 0.16510 Eigenvalues --- 0.20359 0.23271 0.25775 0.26258 0.26363 Eigenvalues --- 0.26611 0.27403 0.27489 0.27989 0.28069 Eigenvalues --- 0.29356 0.40743 0.41619 0.42361 0.45588 Eigenvalues --- 0.49729 0.61635 0.63416 0.66467 0.70626 Eigenvalues --- 0.86419 Eigenvectors required to have negative eigenvalues: R3 D18 R18 D20 R7 1 0.71640 0.26856 -0.23668 0.22703 -0.16966 A29 A28 D5 R1 R5 1 0.16588 0.15116 -0.15023 -0.14978 0.14322 RFO step: Lambda0=2.638163026D-07 Lambda=-1.31767718D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031219 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59007 0.00003 0.00000 -0.00010 -0.00010 2.58997 R2 2.04807 0.00000 0.00000 -0.00002 -0.00002 2.04806 R3 3.92418 -0.00008 0.00000 0.00122 0.00122 3.92540 R4 2.04830 0.00001 0.00000 0.00000 0.00000 2.04830 R5 2.75770 -0.00005 0.00000 0.00010 0.00010 2.75780 R6 2.75651 -0.00002 0.00000 0.00005 0.00005 2.75656 R7 2.59257 0.00003 0.00000 -0.00013 -0.00013 2.59244 R8 2.76104 -0.00001 0.00000 0.00005 0.00005 2.76109 R9 2.05053 0.00000 0.00000 -0.00003 -0.00003 2.05050 R10 2.04583 0.00000 0.00000 -0.00002 -0.00002 2.04581 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55905 0.00001 0.00000 -0.00003 -0.00003 2.55902 R13 2.55921 0.00001 0.00000 -0.00003 -0.00003 2.55918 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73627 0.00000 0.00000 0.00004 0.00004 2.73632 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74767 0.00006 0.00000 -0.00011 -0.00011 2.74757 R19 2.69835 0.00000 0.00000 -0.00006 -0.00006 2.69829 A1 2.13109 0.00002 0.00000 0.00007 0.00007 2.13116 A2 1.67305 -0.00008 0.00000 0.00012 0.00012 1.67316 A3 2.16443 -0.00002 0.00000 -0.00004 -0.00004 2.16439 A4 1.72862 0.00007 0.00000 0.00017 0.00017 1.72879 A5 1.97827 0.00000 0.00000 -0.00001 -0.00001 1.97826 A6 1.43350 0.00001 0.00000 -0.00043 -0.00043 1.43307 A7 2.11013 -0.00007 0.00000 0.00005 0.00005 2.11018 A8 2.10298 0.00005 0.00000 -0.00002 -0.00002 2.10296 A9 2.06228 0.00002 0.00000 -0.00003 -0.00003 2.06225 A10 2.12252 -0.00004 0.00000 0.00001 0.00001 2.12253 A11 2.05099 0.00001 0.00000 -0.00001 -0.00001 2.05098 A12 2.10300 0.00003 0.00000 0.00001 0.00001 2.10301 A13 2.14652 0.00000 0.00000 0.00009 0.00009 2.14661 A14 2.12626 0.00000 0.00000 0.00009 0.00009 2.12635 A15 1.94790 0.00000 0.00000 0.00006 0.00006 1.94796 A16 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A17 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A18 2.11723 0.00001 0.00000 0.00001 0.00001 2.11724 A19 2.12248 -0.00001 0.00000 0.00001 0.00001 2.12249 A20 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A21 2.11844 0.00000 0.00000 0.00001 0.00001 2.11845 A22 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A23 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A24 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05332 A25 2.09757 0.00000 0.00000 0.00002 0.00002 2.09758 A26 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A27 2.05846 0.00000 0.00000 -0.00002 -0.00002 2.05843 A28 2.12844 -0.00013 0.00000 -0.00006 -0.00006 2.12838 A29 2.24677 0.00000 0.00000 0.00017 0.00017 2.24694 D1 -2.90337 0.00003 0.00000 -0.00018 -0.00018 -2.90355 D2 0.10183 0.00001 0.00000 -0.00012 -0.00012 0.10171 D3 -1.07898 0.00006 0.00000 0.00012 0.00012 -1.07886 D4 1.92622 0.00005 0.00000 0.00018 0.00018 1.92640 D5 0.39493 0.00002 0.00000 -0.00032 -0.00032 0.39461 D6 -2.88306 0.00000 0.00000 -0.00026 -0.00026 -2.88332 D7 0.98881 -0.00002 0.00000 -0.00066 -0.00066 0.98815 D8 -3.13247 0.00000 0.00000 -0.00052 -0.00052 -3.13299 D9 -1.16853 0.00000 0.00000 -0.00059 -0.00059 -1.16912 D10 0.00457 0.00001 0.00000 -0.00022 -0.00022 0.00435 D11 3.02272 0.00000 0.00000 -0.00009 -0.00009 3.02263 D12 -3.00373 0.00002 0.00000 -0.00028 -0.00028 -3.00401 D13 0.01442 0.00001 0.00000 -0.00014 -0.00014 0.01427 D14 0.11406 0.00001 0.00000 0.00007 0.00007 0.11413 D15 -3.03872 0.00001 0.00000 0.00008 0.00008 -3.03864 D16 3.12293 -0.00001 0.00000 0.00013 0.00013 3.12306 D17 -0.02985 -0.00001 0.00000 0.00014 0.00014 -0.02971 D18 -0.49732 -0.00001 0.00000 0.00075 0.00075 -0.49657 D19 3.04823 -0.00001 0.00000 -0.00001 -0.00001 3.04821 D20 2.77135 0.00000 0.00000 0.00061 0.00061 2.77196 D21 0.03371 0.00000 0.00000 -0.00015 -0.00015 0.03356 D22 0.00988 0.00000 0.00000 0.00006 0.00006 0.00994 D23 3.13193 0.00000 0.00000 0.00006 0.00006 3.13199 D24 3.02947 -0.00002 0.00000 0.00020 0.00020 3.02967 D25 -0.13166 -0.00001 0.00000 0.00020 0.00020 -0.13146 D26 0.02051 0.00000 0.00000 -0.00004 -0.00004 0.02047 D27 -3.12313 0.00000 0.00000 -0.00002 -0.00002 -3.12315 D28 -3.13274 0.00000 0.00000 -0.00003 -0.00003 -3.13277 D29 0.00680 0.00000 0.00000 -0.00001 -0.00001 0.00679 D30 -0.02019 0.00000 0.00000 0.00003 0.00003 -0.02016 D31 3.12230 0.00000 0.00000 0.00001 0.00001 3.12231 D32 -3.14139 -0.00001 0.00000 0.00003 0.00003 -3.14136 D33 0.00110 0.00000 0.00000 0.00002 0.00002 0.00111 D34 0.00495 0.00000 0.00000 -0.00005 -0.00005 0.00490 D35 -3.13467 0.00000 0.00000 -0.00007 -0.00007 -3.13474 D36 -3.13750 0.00000 0.00000 -0.00003 -0.00003 -3.13753 D37 0.00606 0.00000 0.00000 -0.00005 -0.00005 0.00601 D38 1.82031 -0.00002 0.00000 0.00043 0.00043 1.82073 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy= 6.602462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0766 -DE/DX = -0.0001 ! ! R4 R(1,18) 1.0839 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4593 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0851 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,17) 1.454 -DE/DX = 0.0001 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1026 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.8584 -DE/DX = -0.0001 ! ! A3 A(2,1,18) 124.013 -DE/DX = 0.0 ! ! A4 A(6,1,15) 99.0428 -DE/DX = 0.0001 ! ! A5 A(6,1,18) 113.3465 -DE/DX = 0.0 ! ! A6 A(15,1,18) 82.1334 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9015 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.4916 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 118.1597 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6113 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.513 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4928 -DE/DX = 0.0 ! ! A13 A(3,4,9) 122.9864 -DE/DX = 0.0 ! ! A14 A(3,4,19) 121.8257 -DE/DX = 0.0 ! ! A15 A(9,4,19) 111.6064 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0004 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6881 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3083 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6091 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0034 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3778 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8238 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5289 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6473 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1817 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8773 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9409 -DE/DX = 0.0 ! ! A28 A(1,15,17) 121.9508 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 128.7306 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.3509 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 5.8344 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -61.8209 -DE/DX = 0.0001 ! ! D4 D(15,1,2,7) 110.3645 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 22.6276 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -165.1871 -DE/DX = 0.0 ! ! D7 D(2,1,15,17) 56.6546 -DE/DX = 0.0 ! ! D8 D(6,1,15,17) -179.4775 -DE/DX = 0.0 ! ! D9 D(18,1,15,17) -66.9517 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.2621 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 173.1891 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -172.101 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.8261 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 6.535 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -174.1057 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 178.9306 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -1.7101 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -28.4942 -DE/DX = 0.0 ! ! D19 D(2,3,4,19) 174.6505 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) 158.7868 -DE/DX = 0.0 ! ! D21 D(8,3,4,19) 1.9315 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) 0.5658 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) 179.4463 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) 173.576 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) -7.5436 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1753 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.9423 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) -179.4929 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) 0.3895 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1567 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.8945 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.9884 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.0628 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) 0.2837 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) -179.6033 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.7656 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) 0.3475 -DE/DX = 0.0 ! ! D38 D(1,15,17,16) 104.2959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630303 1.936423 0.030324 2 6 0 -0.679837 1.018420 -0.333611 3 6 0 -0.947947 -0.413305 -0.244868 4 6 0 -2.154660 -0.892844 0.197936 5 1 0 0.729725 2.523096 -1.048352 6 1 0 -1.544458 2.986304 -0.224601 7 6 0 0.556923 1.448644 -0.976326 8 6 0 0.055472 -1.323115 -0.792720 9 1 0 -2.784142 -0.352855 0.897647 10 6 0 1.199604 -0.863732 -1.353068 11 6 0 1.458934 0.557416 -1.451638 12 1 0 -0.148753 -2.390135 -0.713758 13 1 0 1.955473 -1.544291 -1.745440 14 1 0 2.389844 0.874580 -1.916217 15 8 0 -3.030316 1.368089 -1.394163 16 8 0 -4.784463 -0.520664 -1.067687 17 16 0 -3.523950 0.003546 -1.486275 18 1 0 -2.451182 1.724080 0.705554 19 1 0 -2.388336 -1.949853 0.185233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370607 0.000000 3 C 2.462226 1.459312 0.000000 4 C 2.882324 2.471958 1.371930 0.000000 5 H 2.660350 2.182148 3.476006 4.641288 0.000000 6 H 1.083793 2.152213 3.451605 3.949516 2.462729 7 C 2.456671 1.458681 2.503301 3.770164 1.090640 8 C 3.760828 2.496847 1.461077 2.459922 3.913221 9 H 2.706360 2.797229 2.163471 1.085095 4.940168 10 C 4.214619 2.848524 2.458245 3.695612 3.432818 11 C 3.693407 2.457000 2.862108 4.228760 2.135013 12 H 4.633330 3.470563 2.183215 2.663969 5.002351 13 H 5.303442 3.937716 3.458423 4.592852 4.304884 14 H 4.591091 3.456628 3.948785 5.314692 2.495354 15 O 2.076585 2.602266 2.971617 2.900582 3.948611 16 O 4.146279 4.444728 3.925228 2.942140 6.298501 17 S 3.101932 3.232271 2.889749 2.348412 4.963230 18 H 1.083913 2.171516 2.780545 2.682143 3.719245 19 H 3.962543 3.463930 2.149579 1.082605 5.590287 6 7 8 9 10 6 H 0.000000 7 C 2.710220 0.000000 8 C 4.631806 2.822731 0.000000 9 H 3.734466 4.233189 3.444148 0.000000 10 C 4.860668 2.429414 1.354275 4.604014 0.000000 11 C 4.052836 1.354190 2.437268 4.934716 1.447974 12 H 5.576143 3.911924 1.089254 3.700326 2.134641 13 H 5.923576 3.391922 2.136960 5.556022 1.090162 14 H 4.774901 2.138351 3.397264 6.016191 2.180719 15 O 2.488829 3.612390 4.138406 2.876569 4.782775 16 O 4.848429 5.693587 4.913707 2.809268 6.000683 17 S 3.795663 4.359114 3.879860 2.521393 4.804360 18 H 1.811228 3.457352 4.220609 2.112207 4.925742 19 H 5.024514 4.644734 2.705807 1.792931 4.052079 11 12 13 14 15 11 C 0.000000 12 H 3.437613 0.000000 13 H 2.179459 2.491504 0.000000 14 H 1.087668 4.306826 2.463489 0.000000 15 O 4.562221 4.784413 5.784760 5.467561 0.000000 16 O 6.347415 5.010987 6.850832 7.357812 2.598271 17 S 5.013691 4.209328 5.699740 5.993038 1.454007 18 H 4.615581 4.923656 6.009012 5.570536 2.207020 19 H 4.875164 2.453113 4.770813 5.935025 3.730332 16 17 18 19 16 O 0.000000 17 S 1.427903 0.000000 18 H 3.691539 2.985830 0.000000 19 H 3.058401 2.810574 3.711127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043374 1.765376 0.851139 2 6 0 0.885142 0.815313 0.513793 3 6 0 0.584626 -0.606575 0.646144 4 6 0 -0.631788 -1.044812 1.104922 5 1 0 2.327170 2.265104 -0.248065 6 1 0 0.065868 2.804847 0.564478 7 6 0 2.130052 1.197549 -0.143355 8 6 0 1.565884 -1.555214 0.124645 9 1 0 -1.247328 -0.469695 1.788868 10 6 0 2.719028 -1.139236 -0.450927 11 6 0 3.010505 0.271988 -0.592768 12 1 0 1.337535 -2.614416 0.236107 13 1 0 3.458356 -1.848434 -0.823602 14 1 0 3.947438 0.553614 -1.068019 15 8 0 -1.458953 1.186463 -0.553567 16 8 0 -3.255048 -0.650972 -0.167707 17 16 0 -1.983779 -0.168595 -0.603704 18 1 0 -0.867475 1.592338 1.533622 19 1 0 -0.889543 -2.096103 1.124499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117697 0.6909105 0.5919677 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16870 -1.10169 -1.08052 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74771 -0.71676 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56145 -0.54491 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51861 -0.51314 -0.49681 Alpha occ. eigenvalues -- -0.48164 -0.45782 -0.44369 -0.43623 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38035 -0.34386 -0.31281 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04076 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17957 0.18548 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21084 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27919 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29982 0.33103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16870 -1.10169 -1.08052 -1.01845 -0.99243 1 1 C 1S 0.03910 0.20257 0.00449 -0.35212 0.29772 2 1PX -0.00705 0.05694 -0.03669 -0.04912 0.08981 3 1PY -0.02380 -0.08027 0.00033 0.08840 -0.01643 4 1PZ -0.00398 -0.02789 -0.00596 0.00474 -0.03658 5 2 C 1S 0.04711 0.38674 -0.09352 -0.29630 0.27725 6 1PX -0.02078 0.01404 -0.05380 0.17128 0.05062 7 1PY -0.01163 -0.05883 0.02784 -0.02855 0.20617 8 1PZ 0.00198 -0.02348 0.01599 -0.07349 -0.03553 9 3 C 1S 0.06758 0.38698 -0.10576 -0.27076 -0.31997 10 1PX -0.02938 0.04242 -0.05041 0.15107 0.04396 11 1PY 0.00789 0.04439 0.00592 -0.07195 0.19082 12 1PZ -0.00165 -0.03436 0.01765 -0.06419 -0.00614 13 4 C 1S 0.09259 0.17707 -0.02918 -0.29932 -0.30807 14 1PX -0.01510 0.09347 -0.01907 -0.07314 -0.10427 15 1PY 0.02795 0.04499 0.00935 -0.06394 0.01424 16 1PZ -0.02723 -0.03519 0.00455 0.01827 0.03984 17 5 H 1S 0.00349 0.09746 -0.04398 0.02708 0.18069 18 6 H 1S 0.00921 0.06779 0.00101 -0.12353 0.14047 19 7 C 1S 0.01237 0.31339 -0.14628 0.12559 0.39195 20 1PX -0.00716 -0.03504 -0.00826 0.14052 -0.02500 21 1PY -0.00488 -0.10199 0.05334 -0.09067 0.00506 22 1PZ 0.00259 0.01689 0.00185 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-0.20909 -0.29721 -0.04854 0.12730 24 1PX 0.17811 0.11890 0.02567 0.16433 -0.19335 25 1PY -0.03349 -0.05226 0.20074 -0.04625 0.03838 26 1PZ -0.08743 -0.06509 -0.00818 -0.09061 0.09382 27 9 H 1S -0.12878 0.21037 -0.07588 0.10793 -0.17716 28 10 C 1S 0.30827 0.26564 0.10569 0.14546 -0.19174 29 1PX -0.08550 0.18381 0.14761 0.00133 -0.05218 30 1PY -0.16063 0.08750 0.17027 -0.11673 0.12759 31 1PZ 0.04251 -0.09415 -0.07207 -0.00365 0.02523 32 11 C 1S -0.25324 0.30976 0.09790 -0.16788 0.18867 33 1PX 0.03517 0.12681 0.06220 -0.05786 0.07488 34 1PY -0.20860 -0.13685 -0.22857 -0.06903 0.10498 35 1PZ -0.01927 -0.06661 -0.03095 0.02954 -0.03901 36 12 H 1S 0.11190 -0.08049 -0.25495 -0.02134 0.06551 37 13 H 1S 0.15558 0.17748 0.05652 0.11272 -0.16631 38 14 H 1S -0.12182 0.19841 0.04967 -0.12431 0.15272 39 15 O 1S 0.05058 -0.04624 -0.03685 -0.41134 -0.30352 40 1PX 0.03132 0.04684 -0.00925 -0.08628 -0.05607 41 1PY 0.03608 0.02010 -0.03602 -0.24659 -0.16215 42 1PZ 0.03232 0.06675 -0.02043 -0.03972 0.01663 43 16 O 1S 0.06772 -0.04549 0.00972 -0.41203 -0.29649 44 1PX -0.00663 0.01564 -0.00516 0.19157 0.15652 45 1PY 0.00847 -0.01257 0.00733 0.05149 0.06850 46 1PZ -0.00957 0.02530 -0.01154 -0.04626 -0.07747 47 17 S 1S -0.03719 0.01421 0.00804 0.41383 0.31706 48 1PX -0.04403 0.04530 -0.00495 0.07487 0.00702 49 1PY 0.01867 -0.04702 0.01639 -0.03752 -0.00526 50 1PZ -0.01788 0.06683 -0.02189 0.00021 -0.04348 51 1D 0 -0.00343 0.01120 -0.00360 0.00861 -0.00013 52 1D+1 -0.00512 0.00718 -0.00103 0.00661 0.00163 53 1D-1 0.00401 0.00231 0.00041 -0.00337 0.00609 54 1D+2 0.00531 0.00478 0.00184 -0.00836 0.00241 55 1D-2 0.00601 -0.00888 0.00420 -0.00764 -0.00220 56 18 H 1S 0.16110 0.18871 -0.07485 -0.11658 0.17111 57 19 H 1S -0.14465 0.15793 -0.17702 0.06747 -0.15043 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56145 -0.54491 1 1 C 1S -0.05897 -0.05715 0.02323 -0.05258 -0.03559 2 1PX 0.23434 -0.18031 -0.20864 -0.08209 -0.13019 3 1PY -0.11899 -0.26786 0.27711 -0.01644 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0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823295 Mulliken charges: 1 1 C -0.088706 2 C -0.142855 3 C 0.204667 4 C -0.543689 5 H 0.143306 6 H 0.147753 7 C -0.069663 8 C -0.259876 9 H 0.178603 10 C -0.055030 11 C -0.221231 12 H 0.160594 13 H 0.141266 14 H 0.154493 15 O -0.638856 16 O -0.633288 17 S 1.198240 18 H 0.147567 19 H 0.176705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206614 2 C -0.142855 3 C 0.204667 4 C -0.188381 7 C 0.073643 8 C -0.099282 10 C 0.086236 11 C -0.066738 15 O -0.638856 16 O -0.633288 17 S 1.198240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8221 Y= 0.5598 Z= -0.3788 Tot= 2.9019 N-N= 3.373250414743D+02 E-N=-6.031667212574D+02 KE=-3.430487481724D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168703 -0.903648 2 O -1.101686 -1.079910 3 O -1.080523 -0.893014 4 O -1.018447 -1.014005 5 O -0.992434 -1.003331 6 O -0.905688 -0.908848 7 O -0.848924 -0.859802 8 O -0.775911 -0.777242 9 O -0.747715 -0.660512 10 O -0.716764 -0.679340 11 O -0.636864 -0.621368 12 O -0.613537 -0.578987 13 O -0.593752 -0.609619 14 O -0.561454 -0.453800 15 O -0.544910 -0.420982 16 O -0.540171 -0.425639 17 O -0.531516 -0.525537 18 O -0.518606 -0.427088 19 O -0.513140 -0.530793 20 O -0.496812 -0.469460 21 O -0.481641 -0.445738 22 O -0.457819 -0.442628 23 O -0.443692 -0.332576 24 O -0.436226 -0.436667 25 O -0.427605 -0.277507 26 O -0.401406 -0.383933 27 O -0.380354 -0.366166 28 O -0.343861 -0.288823 29 O -0.312811 -0.335474 30 V -0.038825 -0.289006 31 V -0.013121 -0.178103 32 V 0.022813 -0.163893 33 V 0.030628 -0.238766 34 V 0.040759 -0.195463 35 V 0.088659 -0.205781 36 V 0.100914 -0.069014 37 V 0.138649 -0.214480 38 V 0.140115 -0.210233 39 V 0.156081 -0.225780 40 V 0.165495 -0.197084 41 V 0.179568 -0.216284 42 V 0.185479 -0.207797 43 V 0.189851 -0.214345 44 V 0.203139 -0.217404 45 V 0.205668 -0.239015 46 V 0.209825 -0.244781 47 V 0.210843 -0.255704 48 V 0.212350 -0.238450 49 V 0.219686 -0.221941 50 V 0.221231 -0.212579 51 V 0.222688 -0.224507 52 V 0.234458 -0.256064 53 V 0.279185 -0.063841 54 V 0.288583 -0.119638 55 V 0.294483 -0.095732 56 V 0.299824 -0.102748 57 V 0.331029 -0.035806 Total kinetic energy from orbitals=-3.430487481724D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|JHT114|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.6303033611 ,1.9364225259,0.0303243317|C,-0.6798373027,1.0184196937,-0.3336109861| C,-0.9479467175,-0.4133045337,-0.2448679139|C,-2.1546601924,-0.8928440 59,0.1979364473|H,0.7297245764,2.5230956406,-1.0483524036|H,-1.5444575 789,2.9863042654,-0.2246006363|C,0.556922735,1.4486437702,-0.976326323 1|C,0.0554723338,-1.3231151158,-0.7927195579|H,-2.7841418423,-0.352854 6104,0.8976473385|C,1.1996037771,-0.8637318484,-1.3530683844|C,1.45893 3616,0.5574160602,-1.4516375797|H,-0.1487534232,-2.3901352945,-0.71375 77853|H,1.9554730913,-1.5442907167,-1.7454398465|H,2.3898440031,0.8745 797977,-1.9162173897|O,-3.0303160736,1.368089332,-1.394163454|O,-4.784 4634296,-0.5206642993,-1.0676872497|S,-3.5239497234,0.0035464961,-1.48 62751471|H,-2.4511822046,1.7240796781,0.7055539033|H,-2.3883359634,-1. 9498532621,0.1852326365||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037 279|RMSD=3.831e-009|RMSF=2.677e-005|Dipole=1.1051669,0.2499306,-0.1399 829|PG=C01 [X(C8H8O2S1)]||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:34:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6303033611,1.9364225259,0.0303243317 C,0,-0.6798373027,1.0184196937,-0.3336109861 C,0,-0.9479467175,-0.4133045337,-0.2448679139 C,0,-2.1546601924,-0.892844059,0.1979364473 H,0,0.7297245764,2.5230956406,-1.0483524036 H,0,-1.5444575789,2.9863042654,-0.2246006363 C,0,0.556922735,1.4486437702,-0.9763263231 C,0,0.0554723338,-1.3231151158,-0.7927195579 H,0,-2.7841418423,-0.3528546104,0.8976473385 C,0,1.1996037771,-0.8637318484,-1.3530683844 C,0,1.458933616,0.5574160602,-1.4516375797 H,0,-0.1487534232,-2.3901352945,-0.7137577853 H,0,1.9554730913,-1.5442907167,-1.7454398465 H,0,2.3898440031,0.8745797977,-1.9162173897 O,0,-3.0303160736,1.368089332,-1.394163454 O,0,-4.7844634296,-0.5206642993,-1.0676872497 S,0,-3.5239497234,0.0035464961,-1.4862751471 H,0,-2.4511822046,1.7240796781,0.7055539033 H,0,-2.3883359634,-1.9498532621,0.1852326365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0838 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0766 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0839 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4593 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0826 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3542 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3543 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.454 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1026 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.8584 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 124.013 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 99.0428 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 113.3465 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 82.1334 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9015 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4916 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1597 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6113 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.513 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4928 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 122.9864 calculate D2E/DX2 analytically ! ! A14 A(3,4,19) 121.8257 calculate D2E/DX2 analytically ! ! A15 A(9,4,19) 111.6064 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0004 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6881 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3083 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6091 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0034 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3778 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8238 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.5289 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.6473 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1817 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8773 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.9409 calculate D2E/DX2 analytically ! ! A28 A(1,15,17) 121.9508 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7306 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -166.3509 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 5.8344 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -61.8209 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 110.3645 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 22.6276 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -165.1871 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,17) 56.6546 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,17) -179.4775 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,17) -66.9517 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.2621 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 173.1891 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -172.101 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.8261 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 6.535 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -174.1057 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 178.9306 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -1.7101 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -28.4942 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,19) 174.6505 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) 158.7868 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,19) 1.9315 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) 0.5658 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) 179.4463 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) 173.576 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) -7.5436 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.1753 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.9423 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) -179.4929 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) 0.3895 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.1567 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.8945 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.9884 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.0628 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) 0.2837 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) -179.6033 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.7656 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) 0.3475 calculate D2E/DX2 analytically ! ! D38 D(1,15,17,16) 104.2959 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630303 1.936423 0.030324 2 6 0 -0.679837 1.018420 -0.333611 3 6 0 -0.947947 -0.413305 -0.244868 4 6 0 -2.154660 -0.892844 0.197936 5 1 0 0.729725 2.523096 -1.048352 6 1 0 -1.544458 2.986304 -0.224601 7 6 0 0.556923 1.448644 -0.976326 8 6 0 0.055472 -1.323115 -0.792720 9 1 0 -2.784142 -0.352855 0.897647 10 6 0 1.199604 -0.863732 -1.353068 11 6 0 1.458934 0.557416 -1.451638 12 1 0 -0.148753 -2.390135 -0.713758 13 1 0 1.955473 -1.544291 -1.745440 14 1 0 2.389844 0.874580 -1.916217 15 8 0 -3.030316 1.368089 -1.394163 16 8 0 -4.784463 -0.520664 -1.067687 17 16 0 -3.523950 0.003546 -1.486275 18 1 0 -2.451182 1.724080 0.705554 19 1 0 -2.388336 -1.949853 0.185233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370607 0.000000 3 C 2.462226 1.459312 0.000000 4 C 2.882324 2.471958 1.371930 0.000000 5 H 2.660350 2.182148 3.476006 4.641288 0.000000 6 H 1.083793 2.152213 3.451605 3.949516 2.462729 7 C 2.456671 1.458681 2.503301 3.770164 1.090640 8 C 3.760828 2.496847 1.461077 2.459922 3.913221 9 H 2.706360 2.797229 2.163471 1.085095 4.940168 10 C 4.214619 2.848524 2.458245 3.695612 3.432818 11 C 3.693407 2.457000 2.862108 4.228760 2.135013 12 H 4.633330 3.470563 2.183215 2.663969 5.002351 13 H 5.303442 3.937716 3.458423 4.592852 4.304884 14 H 4.591091 3.456628 3.948785 5.314692 2.495354 15 O 2.076585 2.602266 2.971617 2.900582 3.948611 16 O 4.146279 4.444728 3.925228 2.942140 6.298501 17 S 3.101932 3.232271 2.889749 2.348412 4.963230 18 H 1.083913 2.171516 2.780545 2.682143 3.719245 19 H 3.962543 3.463930 2.149579 1.082605 5.590287 6 7 8 9 10 6 H 0.000000 7 C 2.710220 0.000000 8 C 4.631806 2.822731 0.000000 9 H 3.734466 4.233189 3.444148 0.000000 10 C 4.860668 2.429414 1.354275 4.604014 0.000000 11 C 4.052836 1.354190 2.437268 4.934716 1.447974 12 H 5.576143 3.911924 1.089254 3.700326 2.134641 13 H 5.923576 3.391922 2.136960 5.556022 1.090162 14 H 4.774901 2.138351 3.397264 6.016191 2.180719 15 O 2.488829 3.612390 4.138406 2.876569 4.782775 16 O 4.848429 5.693587 4.913707 2.809268 6.000683 17 S 3.795663 4.359114 3.879860 2.521393 4.804360 18 H 1.811228 3.457352 4.220609 2.112207 4.925742 19 H 5.024514 4.644734 2.705807 1.792931 4.052079 11 12 13 14 15 11 C 0.000000 12 H 3.437613 0.000000 13 H 2.179459 2.491504 0.000000 14 H 1.087668 4.306826 2.463489 0.000000 15 O 4.562221 4.784413 5.784760 5.467561 0.000000 16 O 6.347415 5.010987 6.850832 7.357812 2.598271 17 S 5.013691 4.209328 5.699740 5.993038 1.454007 18 H 4.615581 4.923656 6.009012 5.570536 2.207020 19 H 4.875164 2.453113 4.770813 5.935025 3.730332 16 17 18 19 16 O 0.000000 17 S 1.427903 0.000000 18 H 3.691539 2.985830 0.000000 19 H 3.058401 2.810574 3.711127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043374 1.765376 0.851139 2 6 0 0.885142 0.815313 0.513793 3 6 0 0.584626 -0.606575 0.646144 4 6 0 -0.631788 -1.044812 1.104922 5 1 0 2.327170 2.265104 -0.248065 6 1 0 0.065868 2.804847 0.564478 7 6 0 2.130052 1.197549 -0.143355 8 6 0 1.565884 -1.555214 0.124645 9 1 0 -1.247328 -0.469695 1.788868 10 6 0 2.719028 -1.139236 -0.450927 11 6 0 3.010505 0.271988 -0.592768 12 1 0 1.337535 -2.614416 0.236107 13 1 0 3.458356 -1.848434 -0.823602 14 1 0 3.947438 0.553614 -1.068019 15 8 0 -1.458953 1.186463 -0.553567 16 8 0 -3.255048 -0.650972 -0.167707 17 16 0 -1.983779 -0.168595 -0.603704 18 1 0 -0.867475 1.592338 1.533622 19 1 0 -0.889543 -2.096103 1.124499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117697 0.6909105 0.5919677 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.081965870664 3.336077265566 1.608420315192 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.672675112617 1.540718527645 0.970928867067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.104782375414 -1.146260512001 1.221035924054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.193906595886 -1.974408568563 2.088000113293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.397714358623 4.280427034369 -0.468774854312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.124473273542 5.300392083054 1.066708965179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.025215789364 2.263038871284 -0.270901655456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 2.959092727638 -2.938928495107 0.235544743766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.357108161266 -0.887595030220 3.380471085886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.138218047879 -2.152843913342 -0.852128487017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.689029506949 0.513981961692 -1.120168501112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.527574838063 -4.940529427315 0.446176768674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.535345238792 -3.493034115721 -1.556381787195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 7.459577167722 1.046179474849 -2.018262528365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.757022218037 2.242089773389 -1.046089785552 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -6.151149234591 -1.230158364342 -0.316919704222 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 -3.748798101705 -0.318597678894 -1.140835592323 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 -1.639290313439 3.009082201917 2.898125476833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.680991713609 -3.961061454044 2.124994349932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3250414743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372787036889E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.23D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.44D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.46D-03 Max=6.24D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.80D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.88D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.89D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.17 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16870 -1.10169 -1.08052 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74771 -0.71676 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56145 -0.54491 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51861 -0.51314 -0.49681 Alpha occ. eigenvalues -- -0.48164 -0.45782 -0.44369 -0.43623 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38035 -0.34386 -0.31281 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04076 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17957 0.18548 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21084 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27919 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29982 0.33103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16870 -1.10169 -1.08052 -1.01845 -0.99243 1 1 C 1S 0.03910 0.20257 0.00449 -0.35212 0.29772 2 1PX -0.00705 0.05694 -0.03669 -0.04912 0.08981 3 1PY -0.02380 -0.08027 0.00033 0.08840 -0.01643 4 1PZ -0.00398 -0.02789 -0.00596 0.00474 -0.03658 5 2 C 1S 0.04711 0.38674 -0.09352 -0.29630 0.27725 6 1PX -0.02078 0.01404 -0.05380 0.17128 0.05062 7 1PY -0.01163 -0.05883 0.02784 -0.02855 0.20617 8 1PZ 0.00198 -0.02348 0.01599 -0.07349 -0.03553 9 3 C 1S 0.06758 0.38698 -0.10576 -0.27076 -0.31997 10 1PX -0.02938 0.04242 -0.05041 0.15107 0.04396 11 1PY 0.00789 0.04439 0.00592 -0.07195 0.19082 12 1PZ -0.00165 -0.03436 0.01765 -0.06419 -0.00614 13 4 C 1S 0.09259 0.17707 -0.02918 -0.29932 -0.30807 14 1PX -0.01510 0.09347 -0.01907 -0.07314 -0.10427 15 1PY 0.02795 0.04499 0.00935 -0.06394 0.01424 16 1PZ -0.02723 -0.03519 0.00455 0.01827 0.03984 17 5 H 1S 0.00349 0.09746 -0.04398 0.02708 0.18069 18 6 H 1S 0.00921 0.06779 0.00101 -0.12353 0.14047 19 7 C 1S 0.01237 0.31339 -0.14628 0.12559 0.39195 20 1PX -0.00716 -0.03504 -0.00826 0.14052 -0.02500 21 1PY -0.00488 -0.10199 0.05334 -0.09067 0.00506 22 1PZ 0.00259 0.01689 0.00185 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-0.20909 -0.29721 -0.04854 0.12730 24 1PX 0.17811 0.11890 0.02567 0.16433 -0.19335 25 1PY -0.03349 -0.05226 0.20074 -0.04625 0.03838 26 1PZ -0.08743 -0.06509 -0.00818 -0.09061 0.09382 27 9 H 1S -0.12878 0.21037 -0.07588 0.10793 -0.17716 28 10 C 1S 0.30827 0.26564 0.10569 0.14546 -0.19174 29 1PX -0.08550 0.18381 0.14761 0.00133 -0.05218 30 1PY -0.16063 0.08750 0.17027 -0.11673 0.12759 31 1PZ 0.04251 -0.09415 -0.07207 -0.00365 0.02523 32 11 C 1S -0.25324 0.30976 0.09790 -0.16788 0.18867 33 1PX 0.03517 0.12681 0.06220 -0.05786 0.07488 34 1PY -0.20860 -0.13685 -0.22857 -0.06903 0.10498 35 1PZ -0.01927 -0.06661 -0.03095 0.02954 -0.03901 36 12 H 1S 0.11190 -0.08049 -0.25495 -0.02134 0.06551 37 13 H 1S 0.15558 0.17748 0.05652 0.11272 -0.16631 38 14 H 1S -0.12182 0.19841 0.04967 -0.12431 0.15272 39 15 O 1S 0.05058 -0.04624 -0.03685 -0.41134 -0.30352 40 1PX 0.03132 0.04684 -0.00925 -0.08628 -0.05607 41 1PY 0.03608 0.02010 -0.03602 -0.24659 -0.16215 42 1PZ 0.03232 0.06675 -0.02043 -0.03972 0.01663 43 16 O 1S 0.06772 -0.04549 0.00972 -0.41203 -0.29649 44 1PX -0.00663 0.01564 -0.00516 0.19157 0.15652 45 1PY 0.00847 -0.01257 0.00733 0.05149 0.06850 46 1PZ -0.00957 0.02530 -0.01154 -0.04626 -0.07747 47 17 S 1S -0.03719 0.01421 0.00804 0.41383 0.31706 48 1PX -0.04403 0.04530 -0.00495 0.07487 0.00702 49 1PY 0.01867 -0.04702 0.01639 -0.03752 -0.00526 50 1PZ -0.01788 0.06683 -0.02189 0.00021 -0.04348 51 1D 0 -0.00343 0.01120 -0.00360 0.00861 -0.00013 52 1D+1 -0.00512 0.00718 -0.00103 0.00661 0.00163 53 1D-1 0.00401 0.00231 0.00041 -0.00337 0.00609 54 1D+2 0.00531 0.00478 0.00184 -0.00836 0.00241 55 1D-2 0.00601 -0.00888 0.00420 -0.00764 -0.00220 56 18 H 1S 0.16110 0.18871 -0.07485 -0.11658 0.17111 57 19 H 1S -0.14465 0.15793 -0.17702 0.06747 -0.15043 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56145 -0.54491 1 1 C 1S -0.05897 -0.05715 0.02323 -0.05258 -0.03559 2 1PX 0.23434 -0.18031 -0.20864 -0.08209 -0.13019 3 1PY -0.11899 -0.26786 0.27711 -0.01644 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0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823295 Mulliken charges: 1 1 C -0.088706 2 C -0.142855 3 C 0.204667 4 C -0.543689 5 H 0.143306 6 H 0.147753 7 C -0.069663 8 C -0.259876 9 H 0.178603 10 C -0.055030 11 C -0.221231 12 H 0.160594 13 H 0.141266 14 H 0.154493 15 O -0.638856 16 O -0.633288 17 S 1.198240 18 H 0.147567 19 H 0.176705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206614 2 C -0.142855 3 C 0.204667 4 C -0.188381 7 C 0.073643 8 C -0.099282 10 C 0.086236 11 C -0.066738 15 O -0.638856 16 O -0.633288 17 S 1.198240 APT charges: 1 1 C 0.040235 2 C -0.430754 3 C 0.489451 4 C -0.886027 5 H 0.161233 6 H 0.185642 7 C 0.039458 8 C -0.408022 9 H 0.186846 10 C 0.118845 11 C -0.439300 12 H 0.183934 13 H 0.172893 14 H 0.201028 15 O -0.536331 16 O -0.836238 17 S 1.400031 18 H 0.129372 19 H 0.227680 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355249 2 C -0.430754 3 C 0.489451 4 C -0.471501 7 C 0.200690 8 C -0.224088 10 C 0.291738 11 C -0.238271 15 O -0.536331 16 O -0.836238 17 S 1.400031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8221 Y= 0.5598 Z= -0.3788 Tot= 2.9019 N-N= 3.373250414743D+02 E-N=-6.031667212549D+02 KE=-3.430487481812D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168703 -0.903648 2 O -1.101686 -1.079910 3 O -1.080523 -0.893014 4 O -1.018447 -1.014005 5 O -0.992434 -1.003331 6 O -0.905688 -0.908848 7 O -0.848924 -0.859802 8 O -0.775911 -0.777242 9 O -0.747715 -0.660512 10 O -0.716764 -0.679340 11 O -0.636864 -0.621368 12 O -0.613537 -0.578987 13 O -0.593752 -0.609619 14 O -0.561454 -0.453800 15 O -0.544910 -0.420982 16 O -0.540171 -0.425639 17 O -0.531516 -0.525537 18 O -0.518606 -0.427088 19 O -0.513140 -0.530793 20 O -0.496812 -0.469460 21 O -0.481641 -0.445738 22 O -0.457819 -0.442628 23 O -0.443692 -0.332576 24 O -0.436226 -0.436667 25 O -0.427605 -0.277507 26 O -0.401406 -0.383933 27 O -0.380354 -0.366166 28 O -0.343861 -0.288823 29 O -0.312811 -0.335474 30 V -0.038825 -0.289006 31 V -0.013121 -0.178103 32 V 0.022813 -0.163893 33 V 0.030628 -0.238766 34 V 0.040759 -0.195463 35 V 0.088659 -0.205781 36 V 0.100914 -0.069014 37 V 0.138649 -0.214480 38 V 0.140115 -0.210233 39 V 0.156081 -0.225780 40 V 0.165495 -0.197084 41 V 0.179568 -0.216284 42 V 0.185479 -0.207797 43 V 0.189851 -0.214345 44 V 0.203139 -0.217404 45 V 0.205668 -0.239015 46 V 0.209825 -0.244781 47 V 0.210843 -0.255704 48 V 0.212350 -0.238450 49 V 0.219686 -0.221941 50 V 0.221231 -0.212579 51 V 0.222688 -0.224507 52 V 0.234458 -0.256064 53 V 0.279185 -0.063841 54 V 0.288583 -0.119638 55 V 0.294483 -0.095732 56 V 0.299824 -0.102748 57 V 0.331029 -0.035806 Total kinetic energy from orbitals=-3.430487481812D+01 Exact polarizability: 160.057 11.118 117.238 -17.393 0.067 47.203 Approx polarizability: 127.344 14.943 106.609 -18.756 -1.828 37.938 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 --- -353.2112 -1.1758 -0.4741 -0.0308 0.1939 0.8102 Low frequencies --- 2.2159 66.1406 96.1166 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.3355596 37.3913429 41.2418779 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -353.2112 66.1405 96.1165 Red. masses -- 7.2621 7.5143 5.8459 Frc consts -- 0.5338 0.0194 0.0318 IR Inten -- 33.4762 3.0410 0.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 2 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 5 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 6 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 7 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 8 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 9 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 10 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 11 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 15 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.02 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.05 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.9044 158.5101 218.4470 Red. masses -- 4.9979 13.1232 5.5534 Frc consts -- 0.0343 0.1943 0.1561 IR Inten -- 3.9312 6.9567 39.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 -0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 2 6 0.06 0.06 -0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 3 6 -0.03 0.08 -0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 4 6 -0.03 0.14 -0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 5 1 0.29 -0.02 0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 6 1 0.11 0.08 -0.17 -0.04 -0.01 0.14 -0.22 -0.13 -0.33 7 6 0.17 -0.01 0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 8 6 -0.13 0.02 -0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 9 1 0.06 0.17 0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 10 6 -0.04 -0.05 -0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 11 6 0.14 -0.07 0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 12 1 -0.27 0.04 -0.32 -0.07 -0.05 0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 -0.01 -0.05 0.16 0.01 0.05 -0.16 14 1 0.24 -0.12 0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 15 8 -0.16 0.04 0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 16 8 0.03 -0.25 -0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 17 16 -0.03 -0.01 0.06 0.11 0.14 -0.18 0.01 0.13 0.06 18 1 0.06 0.16 -0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.07 0.15 0.02 -0.16 -0.04 -0.21 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.3555 291.8803 304.1436 Red. masses -- 3.7045 10.5724 10.8171 Frc consts -- 0.1250 0.5307 0.5895 IR Inten -- 8.3466 42.1927 109.3679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 2 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 3 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 4 6 0.00 0.00 -0.08 0.09 0.06 0.18 0.05 0.12 0.18 5 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 6 1 -0.05 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 7 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 8 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 9 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 10 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 11 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 12 1 0.22 0.00 0.38 -0.04 0.00 -0.04 -0.10 0.03 -0.16 13 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.01 0.00 14 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 15 8 -0.05 0.03 -0.01 -0.27 0.00 0.39 0.46 -0.19 0.20 16 8 -0.02 -0.06 0.02 0.00 0.31 0.11 0.01 -0.22 0.09 17 16 -0.08 0.04 -0.04 0.08 -0.16 -0.29 -0.25 0.13 -0.21 18 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 19 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0700 419.6707 436.6285 Red. masses -- 2.7400 2.6540 2.5806 Frc consts -- 0.1956 0.2754 0.2899 IR Inten -- 15.7867 4.4871 8.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 2 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.14 3 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 5 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 6 1 0.28 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 7 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 8 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 9 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 10 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 11 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 14 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 15 8 0.05 -0.04 0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 18 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.3629 489.4521 558.2340 Red. masses -- 2.8248 4.8033 6.7794 Frc consts -- 0.3346 0.6780 1.2447 IR Inten -- 7.6019 0.5104 1.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 0.12 -0.08 -0.09 2 6 0.10 -0.03 0.19 -0.15 0.07 0.10 0.16 -0.02 -0.06 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 0.15 -0.05 -0.05 4 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 0.15 0.00 -0.09 5 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 0.01 0.33 -0.05 6 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 0.07 -0.09 -0.12 7 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 0.03 0.35 -0.02 8 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 -0.12 -0.33 0.05 9 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 0.15 0.01 -0.10 10 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 -0.25 0.04 0.13 11 6 0.07 0.01 0.08 -0.17 -0.08 0.11 -0.24 0.08 0.12 12 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 -0.10 0.22 0.05 14 1 0.08 0.03 0.12 -0.18 0.08 0.14 -0.18 -0.17 0.07 15 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 0.14 -0.10 -0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.7982 712.8261 747.7078 Red. masses -- 1.4491 1.6902 1.1252 Frc consts -- 0.4277 0.5060 0.3706 IR Inten -- 21.2545 0.9038 7.5594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 2 6 0.06 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 5 1 -0.18 0.00 -0.38 0.04 0.00 0.08 0.05 0.00 0.10 6 1 0.30 0.08 0.42 0.23 0.11 0.46 0.15 0.05 0.24 7 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 8 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 9 1 0.02 0.03 -0.01 -0.22 0.07 -0.28 0.29 -0.19 0.47 10 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 11 6 0.03 0.00 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.01 12 1 0.05 0.01 0.13 -0.22 -0.01 -0.48 0.04 -0.01 0.08 13 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.13 0.05 0.00 0.09 14 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 15 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.40 -0.07 -0.52 -0.21 -0.10 -0.28 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.8032 822.4005 855.4113 Red. masses -- 1.2861 5.2203 2.8843 Frc consts -- 0.5018 2.0802 1.2435 IR Inten -- 51.5275 5.4176 29.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 2 6 -0.01 0.00 -0.05 -0.11 0.02 0.03 -0.01 0.13 0.02 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 -0.01 0.03 0.13 0.01 -0.06 -0.11 -0.09 0.04 5 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 6 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 7 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 8 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 9 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 10 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 11 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.15 -0.03 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.02 0.12 0.05 -0.04 14 1 -0.30 0.00 -0.52 0.19 -0.03 -0.31 0.07 -0.11 -0.05 15 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.1220 897.8285 945.4851 Red. masses -- 4.5217 1.5914 1.5377 Frc consts -- 2.1251 0.7558 0.8099 IR Inten -- 84.8590 15.3751 6.2950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 2 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 3 6 -0.02 -0.06 0.01 -0.04 0.01 -0.08 0.03 -0.02 0.02 4 6 -0.10 -0.08 0.04 0.02 -0.02 0.00 0.05 -0.11 -0.05 5 1 0.25 0.07 0.08 0.22 0.00 0.42 -0.10 -0.04 -0.12 6 1 0.05 0.18 0.30 0.03 -0.05 -0.10 -0.24 0.12 0.20 7 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 8 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 9 1 0.14 -0.12 0.31 0.15 0.06 0.06 0.46 0.40 -0.05 10 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 11 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 12 1 -0.02 -0.13 -0.32 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 0.09 0.06 -0.07 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 0.21 -0.10 0.25 0.16 -0.01 0.33 0.00 0.03 0.11 15 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 16 8 -0.19 -0.09 0.06 0.03 0.02 -0.01 -0.01 -0.01 0.00 17 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 18 1 0.05 0.09 0.17 -0.08 0.04 -0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6388 962.5822 985.6955 Red. masses -- 1.5448 1.5123 1.6817 Frc consts -- 0.8312 0.8256 0.9627 IR Inten -- 3.0205 1.4648 3.7860 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 2 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 3 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 5 1 -0.21 -0.06 -0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 6 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 7 6 -0.03 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 8 6 0.04 -0.08 0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 9 1 -0.26 -0.27 0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 10 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 11 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 12 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 13 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 14 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 15 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 0.31 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5387 1058.0811 1106.3855 Red. masses -- 1.3836 1.2667 1.7928 Frc consts -- 0.8826 0.8355 1.2930 IR Inten -- 122.2705 20.0237 4.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 3 6 -0.02 0.00 -0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.08 -0.01 0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 5 1 -0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 6 1 -0.06 -0.04 -0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 7 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 8 6 0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.06 -0.01 9 1 -0.43 0.20 -0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.16 0.02 11 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 12 1 -0.07 0.02 -0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 13 1 -0.01 -0.02 0.03 0.00 0.01 0.00 0.07 0.29 -0.03 14 1 -0.01 0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 15 8 0.03 0.06 0.01 0.02 0.03 0.02 0.00 0.00 0.00 16 8 -0.07 -0.03 0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 16 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.07 -0.02 -0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 -0.31 0.08 -0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9237 1178.3996 1194.4394 Red. masses -- 1.3707 11.4727 1.0588 Frc consts -- 1.0997 9.3864 0.8900 IR Inten -- 12.0746 266.9216 1.8268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.04 0.05 0.06 0.01 0.00 0.00 2 6 0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 -0.03 0.01 3 6 -0.02 0.08 0.02 0.01 -0.02 -0.01 -0.01 0.04 0.01 4 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 5 1 0.28 -0.13 -0.15 -0.19 0.07 0.10 -0.27 0.05 0.14 6 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 -0.03 0.00 0.01 7 6 -0.01 -0.07 0.01 0.00 0.04 0.00 0.01 -0.01 -0.01 8 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 9 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 0.03 0.03 -0.01 10 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.29 0.02 0.15 0.11 -0.02 -0.07 -0.24 0.08 0.12 13 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 0.36 0.48 -0.18 14 1 -0.13 0.53 0.07 0.05 -0.21 -0.03 0.15 -0.63 -0.08 15 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 17 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 0.04 -0.01 -0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4529 1301.8952 1322.5541 Red. masses -- 1.3233 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0027 27.1338 23.0460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 5 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 6 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 7 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 8 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 9 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 10 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 11 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6835 1382.1524 1448.1070 Red. masses -- 1.9060 1.9548 6.5175 Frc consts -- 2.0761 2.2002 8.0526 IR Inten -- 7.1951 14.6310 16.7147 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 2 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 5 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 6 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 7 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 8 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 9 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 10 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 11 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 12 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 13 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 14 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.3390 1650.8429 1658.5845 Red. masses -- 8.3253 9.6253 9.8554 Frc consts -- 12.1267 15.4553 15.9735 IR Inten -- 140.5146 98.8745 18.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.24 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 2 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.07 0.09 0.02 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 0.18 0.06 -0.08 5 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 6 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 7 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 8 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 9 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 10 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 11 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 14 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 15 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2142 2707.7492 2709.8777 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0359 4.7355 4.7330 IR Inten -- 48.7879 34.6891 63.7694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 2 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 5 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 6 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 7 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 10 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8967 2746.8350 2756.4974 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5299 50.1878 71.6277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 6 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 7 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 9 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 10 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 11 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 12 1 0.07 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.46 0.43 0.23 -0.25 0.23 0.12 14 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.1964 2765.5628 2775.9725 Red. masses -- 1.0565 1.0747 1.0549 Frc consts -- 4.7460 4.8427 4.7895 IR Inten -- 225.0153 209.8066 111.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 5 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 6 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 9 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 11 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.091332612.120093048.71567 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00491 Z 0.01921 -0.00496 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09655 0.03316 0.02841 Rotational constants (GHZ): 2.01177 0.69091 0.59197 1 imaginary frequencies ignored. Zero-point vibrational energy 346303.3 (Joules/Mol) 82.76848 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.16 138.29 155.25 228.06 314.30 (Kelvin) 344.38 419.95 437.59 500.79 603.81 628.21 645.09 704.21 803.17 1018.36 1025.60 1075.78 1170.88 1183.25 1230.74 1285.00 1291.77 1360.34 1374.95 1384.94 1418.19 1497.10 1522.34 1591.84 1678.94 1695.45 1718.53 1829.33 1873.13 1902.86 1956.28 1988.61 2083.50 2262.24 2375.19 2386.33 2495.14 3895.84 3898.90 3947.85 3952.08 3965.98 3972.74 3979.02 3994.00 Zero-point correction= 0.131900 (Hartree/Particle) Thermal correction to Energy= 0.142125 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095810 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138397 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.221 99.466 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.408 32.259 27.854 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.532 Vibration 3 0.606 1.943 3.306 Vibration 4 0.621 1.893 2.567 Vibration 5 0.646 1.813 1.972 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.427 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.273 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.852257D-44 -44.069430 -101.473612 Total V=0 0.398307D+17 16.600217 38.223413 Vib (Bot) 0.104049D-57 -57.982764 -133.510247 Vib (Bot) 1 0.311984D+01 0.494133 1.137783 Vib (Bot) 2 0.213677D+01 0.329758 0.759295 Vib (Bot) 3 0.189892D+01 0.278507 0.641286 Vib (Bot) 4 0.127599D+01 0.105848 0.243725 Vib (Bot) 5 0.906088D+00 -0.042830 -0.098619 Vib (Bot) 6 0.819444D+00 -0.086481 -0.199129 Vib (Bot) 7 0.654504D+00 -0.184088 -0.423878 Vib (Bot) 8 0.623820D+00 -0.204941 -0.471893 Vib (Bot) 9 0.530727D+00 -0.275129 -0.633507 Vib (Bot) 10 0.418503D+00 -0.378301 -0.871071 Vib (Bot) 11 0.396983D+00 -0.401228 -0.923862 Vib (Bot) 12 0.382982D+00 -0.416822 -0.959767 Vib (Bot) 13 0.338920D+00 -0.469902 -1.081990 Vib (Bot) 14 0.278897D+00 -0.554557 -1.276914 Vib (V=0) 0.486277D+03 2.686884 6.186778 Vib (V=0) 1 0.365966D+01 0.563440 1.297369 Vib (V=0) 2 0.269449D+01 0.430476 0.991209 Vib (V=0) 3 0.246365D+01 0.391578 0.901642 Vib (V=0) 4 0.187046D+01 0.271948 0.626184 Vib (V=0) 5 0.153489D+01 0.186077 0.428458 Vib (V=0) 6 0.145994D+01 0.164336 0.378397 Vib (V=0) 7 0.132364D+01 0.121768 0.280382 Vib (V=0) 8 0.129947D+01 0.113766 0.261956 Vib (V=0) 9 0.122916D+01 0.089608 0.206329 Vib (V=0) 10 0.115203D+01 0.061464 0.141527 Vib (V=0) 11 0.113843D+01 0.056307 0.129652 Vib (V=0) 12 0.112982D+01 0.053010 0.122060 Vib (V=0) 13 0.110404D+01 0.042986 0.098978 Vib (V=0) 14 0.107252D+01 0.030407 0.070014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956797D+06 5.980820 13.771346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091173 0.000010558 -0.000068438 2 6 0.000046548 -0.000054268 -0.000001639 3 6 0.000036015 0.000019366 -0.000020485 4 6 -0.000050177 0.000017017 -0.000009338 5 1 0.000000796 -0.000000224 0.000001182 6 1 0.000003415 0.000005193 0.000009974 7 6 -0.000017596 0.000005885 0.000014326 8 6 -0.000013275 0.000002014 0.000007937 9 1 0.000003991 -0.000003871 0.000000390 10 6 0.000009582 0.000013111 -0.000004006 11 6 0.000004134 -0.000017859 -0.000003995 12 1 -0.000000054 0.000000076 -0.000000496 13 1 -0.000000369 0.000000083 -0.000000419 14 1 -0.000000037 0.000000008 0.000000160 15 8 0.000054404 0.000075977 0.000037317 16 8 0.000001215 -0.000001909 0.000007297 17 16 0.000006264 -0.000071508 0.000016917 18 1 0.000008423 -0.000004035 0.000017306 19 1 -0.000002108 0.000004385 -0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091173 RMS 0.000026772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128133 RMS 0.000027722 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04959 0.00560 0.00719 0.00866 0.01095 Eigenvalues --- 0.01711 0.01973 0.02253 0.02277 0.02340 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04265 Eigenvalues --- 0.04721 0.06362 0.07162 0.08027 0.08479 Eigenvalues --- 0.10302 0.10762 0.10943 0.11131 0.11243 Eigenvalues --- 0.11393 0.14283 0.14805 0.14991 0.16467 Eigenvalues --- 0.20350 0.24779 0.26094 0.26240 0.26410 Eigenvalues --- 0.26903 0.27404 0.27554 0.27997 0.28046 Eigenvalues --- 0.31102 0.40355 0.41664 0.43517 0.45668 Eigenvalues --- 0.49731 0.64040 0.64528 0.67259 0.71103 Eigenvalues --- 0.97031 Eigenvectors required to have negative eigenvalues: R3 D18 D20 D5 R18 1 -0.74585 -0.32262 -0.27497 0.20979 0.16847 D6 A29 R7 R5 R1 1 0.16600 -0.15405 0.12950 -0.11406 0.11331 Angle between quadratic step and forces= 103.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043209 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59007 0.00003 0.00000 -0.00014 -0.00014 2.58993 R2 2.04807 0.00000 0.00000 -0.00003 -0.00003 2.04805 R3 3.92418 -0.00008 0.00000 0.00184 0.00184 3.92602 R4 2.04830 0.00001 0.00000 0.00001 0.00001 2.04830 R5 2.75770 -0.00005 0.00000 0.00015 0.00015 2.75785 R6 2.75651 -0.00002 0.00000 0.00006 0.00006 2.75657 R7 2.59257 0.00003 0.00000 -0.00017 -0.00017 2.59240 R8 2.76104 -0.00001 0.00000 0.00006 0.00006 2.76110 R9 2.05053 0.00000 0.00000 -0.00004 -0.00004 2.05049 R10 2.04583 0.00000 0.00000 -0.00002 -0.00002 2.04580 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.55905 0.00001 0.00000 -0.00003 -0.00003 2.55901 R13 2.55921 0.00001 0.00000 -0.00004 -0.00004 2.55917 R14 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R15 2.73627 0.00000 0.00000 0.00006 0.00006 2.73633 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R17 2.05539 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.74767 0.00006 0.00000 -0.00015 -0.00015 2.74753 R19 2.69835 0.00000 0.00000 -0.00007 -0.00007 2.69828 A1 2.13109 0.00002 0.00000 0.00012 0.00012 2.13122 A2 1.67305 -0.00008 0.00000 0.00000 0.00000 1.67305 A3 2.16443 -0.00002 0.00000 -0.00006 -0.00006 2.16438 A4 1.72862 0.00007 0.00000 0.00040 0.00040 1.72902 A5 1.97827 0.00000 0.00000 -0.00004 -0.00004 1.97823 A6 1.43350 0.00001 0.00000 -0.00061 -0.00061 1.43289 A7 2.11013 -0.00007 0.00000 0.00003 0.00003 2.11016 A8 2.10298 0.00005 0.00000 0.00001 0.00001 2.10299 A9 2.06228 0.00002 0.00000 -0.00003 -0.00003 2.06225 A10 2.12252 -0.00004 0.00000 0.00000 0.00000 2.12252 A11 2.05099 0.00001 0.00000 -0.00001 -0.00001 2.05097 A12 2.10300 0.00003 0.00000 0.00003 0.00003 2.10303 A13 2.14652 0.00000 0.00000 0.00013 0.00013 2.14664 A14 2.12626 0.00000 0.00000 0.00012 0.00012 2.12638 A15 1.94790 0.00000 0.00000 0.00008 0.00008 1.94797 A16 2.04204 0.00001 0.00000 -0.00002 -0.00002 2.04202 A17 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A18 2.11723 0.00001 0.00000 0.00002 0.00002 2.11725 A19 2.12248 -0.00001 0.00000 0.00001 0.00001 2.12249 A20 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A21 2.11844 0.00000 0.00000 0.00002 0.00002 2.11846 A22 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A23 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A24 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 A25 2.09757 0.00000 0.00000 0.00002 0.00002 2.09759 A26 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A27 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A28 2.12844 -0.00013 0.00000 -0.00021 -0.00021 2.12823 A29 2.24677 0.00000 0.00000 0.00019 0.00019 2.24697 D1 -2.90337 0.00003 0.00000 -0.00043 -0.00043 -2.90380 D2 0.10183 0.00001 0.00000 -0.00032 -0.00032 0.10151 D3 -1.07898 0.00006 0.00000 0.00009 0.00009 -1.07889 D4 1.92622 0.00005 0.00000 0.00020 0.00020 1.92643 D5 0.39493 0.00002 0.00000 -0.00064 -0.00064 0.39428 D6 -2.88306 0.00000 0.00000 -0.00053 -0.00053 -2.88359 D7 0.98881 -0.00002 0.00000 -0.00035 -0.00035 0.98846 D8 -3.13247 0.00000 0.00000 -0.00013 -0.00013 -3.13260 D9 -1.16853 0.00000 0.00000 -0.00028 -0.00028 -1.16880 D10 0.00457 0.00001 0.00000 -0.00042 -0.00042 0.00415 D11 3.02272 0.00000 0.00000 -0.00023 -0.00023 3.02249 D12 -3.00373 0.00002 0.00000 -0.00054 -0.00054 -3.00426 D13 0.01442 0.00001 0.00000 -0.00035 -0.00035 0.01407 D14 0.11406 0.00001 0.00000 0.00017 0.00017 0.11423 D15 -3.03872 0.00001 0.00000 0.00020 0.00020 -3.03852 D16 3.12293 -0.00001 0.00000 0.00029 0.00029 3.12322 D17 -0.02985 -0.00001 0.00000 0.00031 0.00031 -0.02953 D18 -0.49732 -0.00001 0.00000 0.00109 0.00109 -0.49623 D19 3.04823 -0.00001 0.00000 0.00007 0.00007 3.04830 D20 2.77135 0.00000 0.00000 0.00090 0.00090 2.77225 D21 0.03371 0.00000 0.00000 -0.00012 -0.00012 0.03359 D22 0.00988 0.00000 0.00000 0.00017 0.00017 0.01004 D23 3.13193 0.00000 0.00000 0.00018 0.00018 3.13211 D24 3.02947 -0.00002 0.00000 0.00035 0.00035 3.02983 D25 -0.13166 -0.00001 0.00000 0.00036 0.00036 -0.13130 D26 0.02051 0.00000 0.00000 -0.00009 -0.00009 0.02043 D27 -3.12313 0.00000 0.00000 -0.00005 -0.00005 -3.12319 D28 -3.13274 0.00000 0.00000 -0.00006 -0.00006 -3.13280 D29 0.00680 0.00000 0.00000 -0.00003 -0.00003 0.00677 D30 -0.02019 0.00000 0.00000 0.00006 0.00006 -0.02013 D31 3.12230 0.00000 0.00000 0.00004 0.00004 3.12234 D32 -3.14139 -0.00001 0.00000 0.00005 0.00005 -3.14134 D33 0.00110 0.00000 0.00000 0.00003 0.00003 0.00113 D34 0.00495 0.00000 0.00000 -0.00011 -0.00011 0.00484 D35 -3.13467 0.00000 0.00000 -0.00014 -0.00014 -3.13481 D36 -3.13750 0.00000 0.00000 -0.00009 -0.00009 -3.13759 D37 0.00606 0.00000 0.00000 -0.00012 -0.00012 0.00595 D38 1.82031 -0.00002 0.00000 0.00011 0.00011 1.82041 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001675 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy= 8.886115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3706 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0766 -DE/DX = -0.0001 ! ! R4 R(1,18) 1.0839 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4593 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3719 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0851 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,17) 1.454 -DE/DX = 0.0001 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1026 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.8584 -DE/DX = -0.0001 ! ! A3 A(2,1,18) 124.013 -DE/DX = 0.0 ! ! A4 A(6,1,15) 99.0428 -DE/DX = 0.0001 ! ! A5 A(6,1,18) 113.3465 -DE/DX = 0.0 ! ! A6 A(15,1,18) 82.1334 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9015 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.4916 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 118.1597 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6113 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.513 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4928 -DE/DX = 0.0 ! ! A13 A(3,4,9) 122.9864 -DE/DX = 0.0 ! ! A14 A(3,4,19) 121.8257 -DE/DX = 0.0 ! ! A15 A(9,4,19) 111.6064 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0004 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6881 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3083 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6091 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0034 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3778 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8238 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5289 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6473 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1817 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8773 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9409 -DE/DX = 0.0 ! ! A28 A(1,15,17) 121.9508 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 128.7306 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.3509 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 5.8344 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -61.8209 -DE/DX = 0.0001 ! ! D4 D(15,1,2,7) 110.3645 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 22.6276 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -165.1871 -DE/DX = 0.0 ! ! D7 D(2,1,15,17) 56.6546 -DE/DX = 0.0 ! ! D8 D(6,1,15,17) -179.4775 -DE/DX = 0.0 ! ! D9 D(18,1,15,17) -66.9517 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.2621 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 173.1891 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -172.101 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.8261 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 6.535 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -174.1057 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 178.9306 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -1.7101 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -28.4942 -DE/DX = 0.0 ! ! D19 D(2,3,4,19) 174.6505 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) 158.7868 -DE/DX = 0.0 ! ! D21 D(8,3,4,19) 1.9315 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) 0.5658 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) 179.4463 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) 173.576 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) -7.5436 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1753 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.9423 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) -179.4929 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) 0.3895 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1567 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.8945 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.9884 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.0628 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) 0.2837 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) -179.6033 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.7656 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) 0.3475 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:34:32 2018.