Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12276. 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 16-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-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 S -1.31975 0.48179 -0.69259 O -2.68451 0.24293 -0.24397 O -0.53352 -0.96671 -1.09899 C -0.47913 -0.33964 1.71501 C -0.30423 0.86139 0.84433 C 1.10219 0.94288 0.30991 C 1.58968 -0.35776 -0.21629 C 0.49792 -1.4297 -0.19641 C -0.07244 -1.51018 1.1969 H -0.94627 -0.21372 2.68484 H -0.65449 1.79777 1.3143 H 0.80172 -2.40162 -0.63337 H -0.14975 -2.4739 1.67813 C 1.80577 2.07847 0.31138 H 2.81194 2.15626 -0.07539 H 1.43385 3.0128 0.70474 C 2.82222 -0.60237 -0.6613 H 3.13819 -1.56423 -1.0415 H 3.60955 0.13901 -0.6808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 estimate D2E/DX2 ! ! R2 R(1,3) 1.6975 estimate D2E/DX2 ! ! R3 R(1,5) 1.8808 estimate D2E/DX2 ! ! R4 R(3,8) 1.4467 estimate D2E/DX2 ! ! R5 R(4,5) 1.4937 estimate D2E/DX2 ! ! R6 R(4,9) 1.3431 estimate D2E/DX2 ! ! R7 R(4,10) 1.0838 estimate D2E/DX2 ! ! R8 R(5,6) 1.5067 estimate D2E/DX2 ! ! R9 R(5,11) 1.1047 estimate D2E/DX2 ! ! R10 R(6,7) 1.4853 estimate D2E/DX2 ! ! R11 R(6,14) 1.3359 estimate D2E/DX2 ! ! R12 R(7,8) 1.5302 estimate D2E/DX2 ! ! R13 R(7,17) 1.333 estimate D2E/DX2 ! ! R14 R(8,9) 1.5077 estimate D2E/DX2 ! ! R15 R(8,12) 1.1081 estimate D2E/DX2 ! ! R16 R(9,13) 1.08 estimate D2E/DX2 ! ! R17 R(14,15) 1.0808 estimate D2E/DX2 ! ! R18 R(14,16) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.0815 estimate D2E/DX2 ! ! R20 R(17,19) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.5823 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.7001 estimate D2E/DX2 ! ! A3 A(3,1,5) 96.7637 estimate D2E/DX2 ! ! A4 A(1,3,8) 116.9976 estimate D2E/DX2 ! ! A5 A(5,4,9) 116.1314 estimate D2E/DX2 ! ! A6 A(5,4,10) 118.5975 estimate D2E/DX2 ! ! A7 A(9,4,10) 125.2356 estimate D2E/DX2 ! ! A8 A(1,5,4) 104.5262 estimate D2E/DX2 ! ! A9 A(1,5,6) 103.0066 estimate D2E/DX2 ! ! A10 A(1,5,11) 110.3358 estimate D2E/DX2 ! ! A11 A(4,5,6) 111.0716 estimate D2E/DX2 ! ! A12 A(4,5,11) 113.3554 estimate D2E/DX2 ! ! A13 A(6,5,11) 113.641 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.6216 estimate D2E/DX2 ! ! A15 A(5,6,14) 122.4931 estimate D2E/DX2 ! ! A16 A(7,6,14) 124.8827 estimate D2E/DX2 ! ! A17 A(6,7,8) 112.0035 estimate D2E/DX2 ! ! A18 A(6,7,17) 125.6198 estimate D2E/DX2 ! ! A19 A(8,7,17) 122.3766 estimate D2E/DX2 ! ! A20 A(3,8,7) 106.0451 estimate D2E/DX2 ! ! A21 A(3,8,9) 108.9009 estimate D2E/DX2 ! ! A22 A(3,8,12) 103.3061 estimate D2E/DX2 ! ! A23 A(7,8,9) 108.6217 estimate D2E/DX2 ! ! A24 A(7,8,12) 114.439 estimate D2E/DX2 ! ! A25 A(9,8,12) 114.918 estimate D2E/DX2 ! ! A26 A(4,9,8) 115.1198 estimate D2E/DX2 ! ! A27 A(4,9,13) 125.7418 estimate D2E/DX2 ! ! A28 A(8,9,13) 119.1115 estimate D2E/DX2 ! ! A29 A(6,14,15) 123.4444 estimate D2E/DX2 ! ! A30 A(6,14,16) 123.6782 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.8759 estimate D2E/DX2 ! ! A32 A(7,17,18) 123.4154 estimate D2E/DX2 ! ! A33 A(7,17,19) 123.5917 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9929 estimate D2E/DX2 ! ! D1 D(2,1,3,8) -108.032 estimate D2E/DX2 ! ! D2 D(5,1,3,8) 2.952 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 57.8608 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 174.0309 estimate D2E/DX2 ! ! D5 D(2,1,5,11) -64.3325 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -57.1196 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 59.0505 estimate D2E/DX2 ! ! D8 D(3,1,5,11) -179.3128 estimate D2E/DX2 ! ! D9 D(1,3,8,7) -62.9308 estimate D2E/DX2 ! ! D10 D(1,3,8,9) 53.7917 estimate D2E/DX2 ! ! D11 D(1,3,8,12) 176.3797 estimate D2E/DX2 ! ! D12 D(9,4,5,1) 59.7297 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -50.6959 estimate D2E/DX2 ! ! D14 D(9,4,5,11) 179.9233 estimate D2E/DX2 ! ! D15 D(10,4,5,1) -118.2189 estimate D2E/DX2 ! ! D16 D(10,4,5,6) 131.3556 estimate D2E/DX2 ! ! D17 D(10,4,5,11) 1.9748 estimate D2E/DX2 ! ! D18 D(5,4,9,8) -0.1952 estimate D2E/DX2 ! ! D19 D(5,4,9,13) -178.2848 estimate D2E/DX2 ! ! D20 D(10,4,9,8) 177.5995 estimate D2E/DX2 ! ! D21 D(10,4,9,13) -0.4901 estimate D2E/DX2 ! ! D22 D(1,5,6,7) -65.3172 estimate D2E/DX2 ! ! D23 D(1,5,6,14) 114.1277 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 46.0827 estimate D2E/DX2 ! ! D25 D(4,5,6,14) -134.4724 estimate D2E/DX2 ! ! D26 D(11,5,6,7) 175.3119 estimate D2E/DX2 ! ! D27 D(11,5,6,14) -5.2433 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 4.9817 estimate D2E/DX2 ! ! D29 D(5,6,7,17) -174.998 estimate D2E/DX2 ! ! D30 D(14,6,7,8) -174.4475 estimate D2E/DX2 ! ! D31 D(14,6,7,17) 5.5729 estimate D2E/DX2 ! ! D32 D(5,6,14,15) -179.4682 estimate D2E/DX2 ! ! D33 D(5,6,14,16) 1.0016 estimate D2E/DX2 ! ! D34 D(7,6,14,15) -0.0929 estimate D2E/DX2 ! ! D35 D(7,6,14,16) -179.6231 estimate D2E/DX2 ! ! D36 D(6,7,8,3) 63.558 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -53.352 estimate D2E/DX2 ! ! D38 D(6,7,8,12) 176.7458 estimate D2E/DX2 ! ! D39 D(17,7,8,3) -116.4615 estimate D2E/DX2 ! ! D40 D(17,7,8,9) 126.6284 estimate D2E/DX2 ! ! D41 D(17,7,8,12) -3.2738 estimate D2E/DX2 ! ! D42 D(6,7,17,18) -179.7321 estimate D2E/DX2 ! ! D43 D(6,7,17,19) 0.2139 estimate D2E/DX2 ! ! D44 D(8,7,17,18) 0.2902 estimate D2E/DX2 ! ! D45 D(8,7,17,19) -179.7637 estimate D2E/DX2 ! ! D46 D(3,8,9,4) -62.7934 estimate D2E/DX2 ! ! D47 D(3,8,9,13) 115.4318 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 52.2723 estimate D2E/DX2 ! ! D49 D(7,8,9,13) -129.5024 estimate D2E/DX2 ! ! D50 D(12,8,9,4) -178.09 estimate D2E/DX2 ! ! D51 D(12,8,9,13) 0.1353 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.319747 0.481793 -0.692594 2 8 0 -2.684505 0.242927 -0.243971 3 8 0 -0.533519 -0.966714 -1.098990 4 6 0 -0.479127 -0.339636 1.715012 5 6 0 -0.304229 0.861388 0.844327 6 6 0 1.102185 0.942883 0.309905 7 6 0 1.589677 -0.357759 -0.216293 8 6 0 0.497923 -1.429703 -0.196411 9 6 0 -0.072439 -1.510181 1.196900 10 1 0 -0.946270 -0.213718 2.684842 11 1 0 -0.654491 1.797767 1.314303 12 1 0 0.801716 -2.401619 -0.633368 13 1 0 -0.149753 -2.473896 1.678125 14 6 0 1.805770 2.078470 0.311383 15 1 0 2.811943 2.156265 -0.075394 16 1 0 1.433854 3.012804 0.704744 17 6 0 2.822218 -0.602374 -0.661296 18 1 0 3.138186 -1.564234 -1.041500 19 1 0 3.609550 0.139013 -0.680800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456325 0.000000 3 O 1.697494 2.611710 0.000000 4 C 2.679170 3.006773 2.883538 0.000000 5 C 1.880823 2.689349 2.677874 1.493700 0.000000 6 C 2.661459 3.890468 2.882199 2.473808 1.506734 7 C 3.065364 4.316274 2.378643 2.830233 2.489601 8 C 2.684015 3.595525 1.446679 2.407574 2.641152 9 C 3.015614 3.460114 2.403968 1.343135 2.408812 10 H 3.468472 3.436267 3.880045 1.083812 2.226110 11 H 2.490379 2.994445 3.671644 2.181699 1.104702 12 H 3.580248 4.393062 2.014599 3.377458 3.748855 13 H 3.965513 4.183366 3.182961 2.159841 3.441395 14 C 3.650507 4.882643 4.090791 3.610840 2.493474 15 H 4.500628 5.822390 4.689655 4.501802 3.497588 16 H 3.992604 5.053035 4.791720 3.989861 2.769297 17 C 4.281620 5.586832 3.403717 4.076119 3.766188 18 H 4.917431 6.148627 3.720451 4.709878 4.614131 19 H 4.941215 6.310051 4.308426 4.763014 4.262101 6 7 8 9 10 6 C 0.000000 7 C 1.485329 0.000000 8 C 2.500131 1.530159 0.000000 9 C 2.860773 2.467351 1.507682 0.000000 10 H 3.342786 3.855951 3.444696 2.158325 0.000000 11 H 2.196714 3.467752 3.745247 3.360817 2.451445 12 H 3.487942 2.229843 1.108080 2.215556 4.341991 13 H 3.887641 3.330536 2.241363 1.079954 2.599293 14 C 1.335886 2.502069 3.778306 4.146110 4.296645 15 H 2.131672 2.798947 4.269485 4.835413 5.230668 16 H 2.133184 3.497611 4.628598 4.792549 4.471714 17 C 2.507900 1.333050 2.510565 3.557534 5.054621 18 H 3.501033 2.129420 2.775475 3.914265 5.691423 19 H 2.813287 2.131299 3.518199 4.450016 5.675162 11 12 13 14 15 11 H 0.000000 12 H 4.852711 0.000000 13 H 4.316739 2.500703 0.000000 14 C 2.671615 4.687417 5.139659 0.000000 15 H 3.751792 5.012649 5.769304 1.080756 0.000000 16 H 2.491799 5.613031 5.793027 1.079831 1.800390 17 C 4.663815 2.705641 4.219964 3.027573 2.820191 18 H 5.589030 2.515328 4.362842 4.107909 3.857708 19 H 4.991387 3.786950 5.150163 2.828346 2.252110 16 17 18 19 16 H 0.000000 17 C 4.106474 0.000000 18 H 5.186848 1.081465 0.000000 19 H 3.861614 1.081632 1.803701 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 16 0 -1.362136 0.421454 -0.775225 2 8 0 -2.732920 0.282327 -0.303548 3 8 0 -0.618375 -1.089616 -0.987290 4 6 0 -0.543959 -0.103495 1.721367 5 6 0 -0.335022 0.968482 0.702372 6 6 0 1.072794 0.939280 0.166228 7 6 0 1.522136 -0.432248 -0.184779 8 6 0 0.399873 -1.460664 -0.028972 9 6 0 -0.171623 -1.342712 1.361202 10 1 0 -1.006605 0.160935 2.665127 11 1 0 -0.657755 1.967736 1.045448 12 1 0 0.675153 -2.489505 -0.334830 13 1 0 -0.276426 -2.232984 1.963476 14 6 0 1.808904 2.044707 0.022123 15 1 0 2.816640 2.042555 -0.368385 16 1 0 1.464413 3.032586 0.289435 17 6 0 2.746788 -0.768018 -0.590373 18 1 0 3.034567 -1.779857 -0.841232 19 1 0 3.555203 -0.058412 -0.703739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585679 0.9800193 0.8654355 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 -2.574064243682 0.796433300270 -1.464962667544 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 -2.574064243682 0.796433300270 -1.464962667544 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 -2.574064243682 0.796433300270 -1.464962667544 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 -2.574064243682 0.796433300270 -1.464962667544 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.574064243682 0.796433300270 -1.464962667544 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -5.164470280874 0.533520092429 -0.573622448589 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 -5.164470280874 0.533520092429 -0.573622448589 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 -5.164470280874 0.533520092429 -0.573622448589 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -5.164470280874 0.533520092429 -0.573622448589 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -1.168559314728 -2.059075023591 -1.865708069246 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 -1.168559314728 -2.059075023591 -1.865708069246 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 -1.168559314728 -2.059075023591 -1.865708069246 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -1.168559314728 -2.059075023591 -1.865708069246 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -1.027934091072 -0.195577636322 3.252911427684 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 -1.027934091072 -0.195577636322 3.252911427684 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 -1.027934091072 -0.195577636322 3.252911427684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -1.027934091072 -0.195577636322 3.252911427684 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -0.633098909700 1.830165495529 1.327290291248 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 -0.633098909700 1.830165495529 1.327290291248 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 -0.633098909700 1.830165495529 1.327290291248 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -0.633098909700 1.830165495529 1.327290291248 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.027287574691 1.774981277181 0.314125140966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 2.027287574691 1.774981277181 0.314125140966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 2.027287574691 1.774981277181 0.314125140966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.027287574691 1.774981277181 0.314125140966 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 2.876419431627 -0.816831059252 -0.349181539112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 27 SP 3 bf 96 - 99 2.876419431627 -0.816831059252 -0.349181539112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 28 SP 1 bf 100 - 103 2.876419431627 -0.816831059252 -0.349181539112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 2.876419431627 -0.816831059252 -0.349181539112 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 30 S 6 bf 110 - 110 0.755651191038 -2.760254034945 -0.054748906963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 31 SP 3 bf 111 - 114 0.755651191038 -2.760254034945 -0.054748906963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 32 SP 1 bf 115 - 118 0.755651191038 -2.760254034945 -0.054748906963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 33 D 1 bf 119 - 124 0.755651191038 -2.760254034945 -0.054748906963 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 34 S 6 bf 125 - 125 -0.324320662720 -2.537357967589 2.572299578129 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 35 SP 3 bf 126 - 129 -0.324320662720 -2.537357967589 2.572299578129 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 36 SP 1 bf 130 - 133 -0.324320662720 -2.537357967589 2.572299578129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 37 D 1 bf 134 - 139 -0.324320662720 -2.537357967589 2.572299578129 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 38 S 3 bf 140 - 140 -1.902207604598 0.304122751664 5.036360358410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 39 S 1 bf 141 - 141 -1.902207604598 0.304122751664 5.036360358410 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 40 S 3 bf 142 - 142 -1.242977484019 3.718481238795 1.975611080231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 41 S 1 bf 143 - 143 -1.242977484019 3.718481238795 1.975611080231 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 144 - 144 1.275854737346 -4.704481969869 -0.632737279441 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 43 S 1 bf 145 - 145 1.275854737346 -4.704481969869 -0.632737279441 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 146 - 146 -0.522369499490 -4.219728301140 3.710431916784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 147 - 147 -0.522369499490 -4.219728301140 3.710431916784 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 3.418332471864 3.863935423217 0.041805501618 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 47 SP 3 bf 149 - 152 3.418332471864 3.863935423217 0.041805501618 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 48 SP 1 bf 153 - 156 3.418332471864 3.863935423217 0.041805501618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 3.418332471864 3.863935423217 0.041805501618 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 5.322677906063 3.859869328158 -0.696145824807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 5.322677906063 3.859869328158 -0.696145824807 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 2.767340172398 5.730756194899 0.546952747230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 2.767340172398 5.730756194899 0.546952747230 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 5.190677211774 -1.451342894989 -1.115643953587 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 55 SP 3 bf 168 - 171 5.190677211774 -1.451342894989 -1.115643953587 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 56 SP 1 bf 172 - 175 5.190677211774 -1.451342894989 -1.115643953587 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 5.190677211774 -1.451342894989 -1.115643953587 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 5.734501075007 -3.363441897959 -1.589698095145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 5.734501075007 -3.363441897959 -1.589698095145 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 6.718360056008 -0.110382316537 -1.329873319771 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 6.718360056008 -0.110382316537 -1.329873319771 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 734.1361957118 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 7.90D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.169660659 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02020 -19.17961 -19.12878 -10.26519 -10.23298 Alpha occ. eigenvalues -- -10.22202 -10.21519 -10.21232 -10.20548 -10.19888 Alpha occ. eigenvalues -- -10.19592 -8.06229 -6.02763 -6.02502 -6.01916 Alpha occ. eigenvalues -- -1.07652 -1.01444 -0.87130 -0.79960 -0.79263 Alpha occ. eigenvalues -- -0.72577 -0.68002 -0.64468 -0.62071 -0.56583 Alpha occ. eigenvalues -- -0.53041 -0.51318 -0.49350 -0.48674 -0.46010 Alpha occ. eigenvalues -- -0.44537 -0.43770 -0.42521 -0.41616 -0.38823 Alpha occ. eigenvalues -- -0.38258 -0.37986 -0.35532 -0.33253 -0.30387 Alpha occ. eigenvalues -- -0.28905 -0.27072 -0.25233 -0.22920 Alpha virt. eigenvalues -- -0.04611 -0.02206 0.01332 0.05302 0.06621 Alpha virt. eigenvalues -- 0.07648 0.10485 0.10706 0.12951 0.13464 Alpha virt. eigenvalues -- 0.15762 0.16072 0.17816 0.18835 0.19541 Alpha virt. eigenvalues -- 0.22269 0.24638 0.25069 0.30293 0.32209 Alpha virt. eigenvalues -- 0.33570 0.34347 0.37396 0.38912 0.40313 Alpha virt. eigenvalues -- 0.42462 0.43223 0.47481 0.49200 0.51263 Alpha virt. eigenvalues -- 0.52888 0.53116 0.55901 0.57063 0.58315 Alpha virt. eigenvalues -- 0.59345 0.62503 0.63603 0.64912 0.65875 Alpha virt. eigenvalues -- 0.66613 0.67828 0.69337 0.70086 0.76291 Alpha virt. eigenvalues -- 0.78492 0.79460 0.80938 0.81689 0.82718 Alpha virt. eigenvalues -- 0.83574 0.84958 0.85504 0.87354 0.90031 Alpha virt. eigenvalues -- 0.91379 0.92296 0.95303 0.95872 0.98708 Alpha virt. eigenvalues -- 0.99154 1.00108 1.01492 1.05445 1.08371 Alpha virt. eigenvalues -- 1.10200 1.12116 1.14702 1.15892 1.17335 Alpha virt. eigenvalues -- 1.18584 1.21088 1.23543 1.28559 1.32320 Alpha virt. eigenvalues -- 1.33721 1.39398 1.41827 1.45932 1.52631 Alpha virt. eigenvalues -- 1.56603 1.60208 1.62484 1.67758 1.68289 Alpha virt. eigenvalues -- 1.71358 1.72962 1.75873 1.76311 1.81597 Alpha virt. eigenvalues -- 1.82712 1.83874 1.85653 1.87118 1.90260 Alpha virt. eigenvalues -- 1.92001 1.92537 1.96421 1.97778 2.02832 Alpha virt. eigenvalues -- 2.04499 2.06692 2.08213 2.12809 2.15052 Alpha virt. eigenvalues -- 2.15947 2.17301 2.21595 2.23116 2.26820 Alpha virt. eigenvalues -- 2.30387 2.33573 2.37837 2.40894 2.42282 Alpha virt. eigenvalues -- 2.47676 2.48723 2.50823 2.56174 2.57020 Alpha virt. eigenvalues -- 2.65180 2.68990 2.74244 2.75618 2.81830 Alpha virt. eigenvalues -- 2.82213 2.87754 2.91453 3.07042 3.14908 Alpha virt. eigenvalues -- 3.77236 4.00199 4.07474 4.11238 4.15003 Alpha virt. eigenvalues -- 4.22168 4.28747 4.37800 4.43612 4.63000 Alpha virt. eigenvalues -- 4.84455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02020 -19.17961 -19.12878 -10.26519 -10.23298 1 1 S 1S 0.99612 0.00001 0.00002 0.00000 0.00000 2 2S 0.01485 0.00007 -0.00002 -0.00011 0.00000 3 2PX 0.00001 -0.00005 -0.00001 0.00006 -0.00008 4 2PY -0.00007 0.00005 -0.00001 0.00000 0.00000 5 2PZ 0.00009 0.00002 0.00001 0.00006 -0.00011 6 3S -0.02420 0.00003 0.00088 -0.00010 -0.00002 7 3PX -0.00014 0.00019 -0.00016 -0.00055 0.00065 8 3PY 0.00007 -0.00003 0.00002 0.00010 0.00008 9 3PZ -0.00014 -0.00004 0.00005 -0.00050 0.00095 10 4S 0.00270 -0.00305 -0.00375 -0.00068 0.00486 11 4PX 0.00019 -0.00045 0.00135 -0.00026 0.00092 12 4PY 0.00000 0.00132 0.00061 0.00019 -0.00041 13 4PZ 0.00007 -0.00061 -0.00139 -0.00014 0.00212 14 5XX 0.00852 0.00014 -0.00010 -0.00033 0.00030 15 5YY 0.00850 0.00038 -0.00016 -0.00029 0.00008 16 5ZZ 0.00850 0.00021 -0.00012 -0.00036 0.00026 17 5XY 0.00001 -0.00012 0.00002 0.00000 -0.00002 18 5XZ -0.00005 0.00002 -0.00003 -0.00014 0.00024 19 5YZ -0.00001 0.00003 -0.00003 -0.00007 0.00005 20 2 O 1S 0.00003 -0.00005 0.99274 0.00001 0.00007 21 2S 0.00007 -0.00021 0.02574 0.00001 0.00030 22 2PX -0.00011 0.00000 0.00091 0.00003 0.00000 23 2PY -0.00001 0.00003 0.00010 -0.00001 -0.00005 24 2PZ 0.00004 -0.00002 -0.00030 -0.00001 0.00003 25 3S 0.00004 0.00127 0.01243 -0.00007 -0.00175 26 3PX 0.00017 0.00038 0.00069 -0.00003 -0.00047 27 3PY 0.00002 -0.00023 -0.00006 -0.00001 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0.00000 0.00000 0.00000 172 3S -0.00001 0.00003 -0.00004 0.00001 0.00001 173 3PX -0.00045 0.00002 -0.00005 0.00001 0.00000 174 3PY -0.00061 0.00001 -0.00001 0.00001 0.00002 175 3PZ -0.00375 0.00001 -0.00002 0.00000 0.00000 176 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00000 0.00000 0.00000 184 19 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 185 2S -0.00033 0.00002 -0.00004 -0.00001 0.00000 161 162 163 164 165 161 4XZ 0.00055 162 4YZ 0.00000 0.00056 163 15 H 1S 0.00172 0.00000 0.21509 164 2S 0.00028 0.00000 0.10254 0.12971 165 16 H 1S 0.00005 0.00086 -0.00059 -0.00859 0.21451 166 2S -0.00001 0.00016 -0.00894 -0.02661 0.10371 167 17 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00000 0.00000 0.00014 0.00000 169 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 170 2PY 0.00000 0.00000 -0.00001 0.00037 0.00000 171 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 172 3S 0.00000 0.00000 0.00023 0.00276 0.00000 173 3PX 0.00000 0.00000 -0.00003 -0.00012 0.00000 174 3PY 0.00000 0.00000 0.00018 0.00224 0.00000 175 3PZ 0.00000 0.00000 0.00004 0.00011 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 184 19 H 1S 0.00000 0.00000 -0.00001 0.00059 0.00000 185 2S 0.00000 0.00000 0.00054 0.00426 -0.00001 166 167 168 169 170 166 2S 0.13176 167 17 C 1S 0.00000 2.05328 168 2S 0.00000 -0.01369 0.31825 169 2PX 0.00000 0.00000 0.00000 0.41843 170 2PY 0.00001 0.00000 0.00000 0.00000 0.41470 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00009 -0.03205 0.23457 0.00000 0.00000 173 3PX -0.00007 0.00000 0.00000 0.10842 0.00000 174 3PY 0.00014 0.00000 0.00000 0.00000 0.09326 175 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00153 0.00051 0.00000 0.00000 177 4YY 0.00000 -0.00167 0.00260 0.00000 0.00000 178 4ZZ 0.00000 -0.00096 -0.01069 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00205 0.03288 0.00625 0.08763 183 2S 0.00000 -0.00128 0.01738 0.00290 0.05222 184 19 H 1S 0.00000 -0.00203 0.03253 0.05444 0.04413 185 2S -0.00012 -0.00108 0.01568 0.03070 0.02678 171 172 173 174 175 171 2PZ 0.34285 172 3S 0.00000 0.31303 173 3PX 0.00000 0.00000 0.09521 174 3PY 0.00000 0.00000 0.00000 0.06871 175 3PZ 0.13885 0.00000 0.00000 0.00000 0.17885 176 4XX 0.00000 0.00135 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00073 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00781 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00519 0.03051 0.00480 0.04730 0.00306 183 2S 0.00278 0.00869 0.00339 0.04339 0.00240 184 19 H 1S 0.00102 0.03047 0.03308 0.02159 0.00077 185 2S 0.00056 0.00295 0.02830 0.02026 0.00068 176 177 178 179 180 176 4XX 0.00088 177 4YY -0.00014 0.00130 178 4ZZ -0.00002 -0.00001 0.00098 179 4XY 0.00000 0.00000 0.00000 0.00145 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00052 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00114 0.00551 -0.00068 0.00106 0.00002 183 2S -0.00270 0.00435 -0.00044 0.00027 0.00000 184 19 H 1S 0.00147 0.00053 -0.00074 0.00425 0.00005 185 2S 0.00183 -0.00014 -0.00081 0.00090 0.00000 181 182 183 184 185 181 4YZ 0.00024 182 18 H 1S 0.00072 0.21430 183 2S 0.00014 0.10368 0.13093 184 19 H 1S 0.00011 -0.00058 -0.00885 0.21532 185 2S 0.00003 -0.00872 -0.02687 0.10389 0.13337 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98964 3 2PX 1.98745 4 2PY 1.98759 5 2PZ 1.98983 6 3S 1.46525 7 3PX 0.80447 8 3PY 0.79691 9 3PZ 1.03670 10 4S 0.33781 11 4PX 0.05441 12 4PY 0.15855 13 4PZ 0.22081 14 5XX 0.03595 15 5YY 0.01066 16 5ZZ 0.00214 17 5XY 0.09339 18 5XZ 0.08786 19 5YZ 0.02491 20 2 O 1S 1.99266 21 2S 0.92392 22 2PX 0.85731 23 2PY 0.96426 24 2PZ 1.03384 25 3S 1.01085 26 3PX 0.42041 27 3PY 0.65916 28 3PZ 0.66514 29 4XX 0.01343 30 4YY -0.00986 31 4ZZ -0.00944 32 4XY 0.00890 33 4XZ 0.00814 34 4YZ 0.00102 35 3 O 1S 1.99251 36 2S 0.91063 37 2PX 0.96268 38 2PY 0.90707 39 2PZ 0.99380 40 3S 1.02354 41 3PX 0.57957 42 3PY 0.55137 43 3PZ 0.62180 44 4XX -0.00186 45 4YY 0.00649 46 4ZZ -0.00832 47 4XY 0.00443 48 4XZ 0.00570 49 4YZ 0.00507 50 4 C 1S 1.99202 51 2S 0.70789 52 2PX 0.60961 53 2PY 0.74850 54 2PZ 0.70199 55 3S 0.51484 56 3PX 0.36968 57 3PY 0.18228 58 3PZ 0.25110 59 4XX -0.01896 60 4YY -0.00089 61 4ZZ 0.00592 62 4XY 0.00662 63 4XZ 0.00500 64 4YZ 0.01153 65 5 C 1S 1.99277 66 2S 0.67558 67 2PX 0.69130 68 2PY 0.72696 69 2PZ 0.66764 70 3S 0.70919 71 3PX 0.29220 72 3PY 0.36881 73 3PZ 0.31581 74 4XX -0.00348 75 4YY 0.00807 76 4ZZ -0.00356 77 4XY 0.00704 78 4XZ 0.01049 79 4YZ 0.00871 80 6 C 1S 1.99206 81 2S 0.71087 82 2PX 0.70690 83 2PY 0.75844 84 2PZ 0.60109 85 3S 0.44705 86 3PX 0.12592 87 3PY 0.11130 88 3PZ 0.34912 89 4XX -0.00123 90 4YY 0.00433 91 4ZZ -0.02124 92 4XY 0.01044 93 4XZ 0.00567 94 4YZ 0.00803 95 7 C 1S 1.99200 96 2S 0.71688 97 2PX 0.76037 98 2PY 0.70705 99 2PZ 0.59623 100 3S 0.42395 101 3PX 0.06799 102 3PY 0.14675 103 3PZ 0.35067 104 4XX 0.00131 105 4YY 0.00007 106 4ZZ -0.02085 107 4XY 0.01389 108 4XZ 0.00672 109 4YZ 0.00520 110 8 C 1S 1.99299 111 2S 0.69087 112 2PX 0.63452 113 2PY 0.73220 114 2PZ 0.66487 115 3S 0.58897 116 3PX 0.19040 117 3PY 0.29566 118 3PZ 0.19041 119 4XX -0.00247 120 4YY 0.00847 121 4ZZ 0.00126 122 4XY 0.01255 123 4XZ 0.01882 124 4YZ 0.00872 125 9 C 1S 1.99195 126 2S 0.71010 127 2PX 0.60126 128 2PY 0.76650 129 2PZ 0.69953 130 3S 0.50159 131 3PX 0.38015 132 3PY 0.21024 133 3PZ 0.21647 134 4XX -0.02085 135 4YY 0.01076 136 4ZZ -0.00124 137 4XY 0.00513 138 4XZ 0.00393 139 4YZ 0.01165 140 10 H 1S 0.52849 141 2S 0.30938 142 11 H 1S 0.52073 143 2S 0.29278 144 12 H 1S 0.53026 145 2S 0.31306 146 13 H 1S 0.52969 147 2S 0.31553 148 14 C 1S 1.99169 149 2S 0.70216 150 2PX 0.72652 151 2PY 0.75555 152 2PZ 0.58880 153 3S 0.60629 154 3PX 0.31494 155 3PY 0.28654 156 3PZ 0.43214 157 4XX 0.00719 158 4YY 0.01140 159 4ZZ -0.02171 160 4XY 0.00719 161 4XZ 0.00386 162 4YZ 0.00450 163 15 H 1S 0.53090 164 2S 0.31460 165 16 H 1S 0.53036 166 2S 0.31824 167 17 C 1S 1.99169 168 2S 0.70160 169 2PX 0.75403 170 2PY 0.73561 171 2PZ 0.58280 172 3S 0.60877 173 3PX 0.29574 174 3PY 0.30409 175 3PZ 0.43979 176 4XX 0.00622 177 4YY 0.01116 178 4ZZ -0.02266 179 4XY 0.01167 180 4XZ 0.00447 181 4YZ 0.00186 182 18 H 1S 0.52971 183 2S 0.31852 184 19 H 1S 0.53118 185 2S 0.31841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.825777 0.331983 -0.003760 -0.017354 0.005488 -0.015399 2 O 0.331983 8.274530 -0.028964 0.006964 -0.046646 0.002506 3 O -0.003760 -0.028964 8.569491 -0.022026 0.008829 -0.004231 4 C -0.017354 0.006964 -0.022026 4.928138 0.294884 -0.031673 5 C 0.005488 -0.046646 0.008829 0.294884 5.832011 0.251077 6 C -0.015399 0.002506 -0.004231 -0.031673 0.251077 4.722275 7 C -0.008144 0.000071 -0.046280 -0.016449 -0.060439 0.414280 8 C -0.002300 -0.001008 0.156567 -0.028195 -0.019777 -0.033228 9 C -0.015715 0.000537 -0.043161 0.662601 -0.056180 -0.022139 10 H 0.001451 -0.000034 -0.000067 0.371507 -0.041049 0.002350 11 H -0.022544 -0.000060 0.001320 -0.027200 0.363068 -0.029095 12 H 0.000099 -0.000092 -0.037329 0.004592 0.001057 0.004236 13 H -0.000036 -0.000053 0.002950 -0.039548 0.005035 0.000244 14 C 0.002854 0.000007 0.000089 0.001116 -0.075581 0.643780 15 H -0.000144 0.000000 -0.000006 -0.000199 0.005666 -0.016152 16 H 0.000560 0.000000 0.000002 0.000343 -0.010300 -0.015782 17 C 0.000243 0.000001 0.000966 -0.000364 0.010568 -0.057245 18 H 0.000017 0.000000 0.000205 0.000026 -0.000208 0.004752 19 H -0.000103 0.000000 -0.000111 -0.000037 0.000013 -0.011821 7 8 9 10 11 12 1 S -0.008144 -0.002300 -0.015715 0.001451 -0.022544 0.000099 2 O 0.000071 -0.001008 0.000537 -0.000034 -0.000060 -0.000092 3 O -0.046280 0.156567 -0.043161 -0.000067 0.001320 -0.037329 4 C -0.016449 -0.028195 0.662601 0.371507 -0.027200 0.004592 5 C -0.060439 -0.019777 -0.056180 -0.041049 0.363068 0.001057 6 C 0.414280 -0.033228 -0.022139 0.002350 -0.029095 0.004236 7 C 4.685611 0.331064 -0.039315 0.000343 0.003605 -0.041921 8 C 0.331064 4.996422 0.345423 0.003791 0.000523 0.376700 9 C -0.039315 0.345423 4.953582 -0.032630 0.003707 -0.039121 10 H 0.000343 0.003791 -0.032630 0.542076 -0.004554 -0.000117 11 H 0.003605 0.000523 0.003707 -0.004554 0.524742 0.000019 12 H -0.041921 0.376700 -0.039121 -0.000117 0.000019 0.579448 13 H 0.003866 -0.040229 0.366486 -0.005177 -0.000123 -0.004555 14 C -0.047157 0.007921 0.000522 -0.000019 -0.005165 -0.000105 15 H -0.013059 0.000036 -0.000034 0.000003 0.000016 -0.000005 16 H 0.004874 -0.000163 -0.000005 -0.000012 0.005342 0.000002 17 C 0.626299 -0.061312 0.002491 0.000009 -0.000089 -0.004873 18 H -0.015038 -0.009324 0.000401 0.000000 0.000002 0.005276 19 H -0.013969 0.005328 -0.000281 0.000000 -0.000006 0.000006 13 14 15 16 17 18 1 S -0.000036 0.002854 -0.000144 0.000560 0.000243 0.000017 2 O -0.000053 0.000007 0.000000 0.000000 0.000001 0.000000 3 O 0.002950 0.000089 -0.000006 0.000002 0.000966 0.000205 4 C -0.039548 0.001116 -0.000199 0.000343 -0.000364 0.000026 5 C 0.005035 -0.075581 0.005666 -0.010300 0.010568 -0.000208 6 C 0.000244 0.643780 -0.016152 -0.015782 -0.057245 0.004752 7 C 0.003866 -0.047157 -0.013059 0.004874 0.626299 -0.015038 8 C -0.040229 0.007921 0.000036 -0.000163 -0.061312 -0.009324 9 C 0.366486 0.000522 -0.000034 -0.000005 0.002491 0.000401 10 H -0.005177 -0.000019 0.000003 -0.000012 0.000009 0.000000 11 H -0.000123 -0.005165 0.000016 0.005342 -0.000089 0.000002 12 H -0.004555 -0.000105 -0.000005 0.000002 -0.004873 0.005276 13 H 0.556483 0.000009 0.000000 0.000000 -0.000110 -0.000030 14 C 0.000009 5.205822 0.353123 0.354771 -0.030665 0.000177 15 H 0.000000 0.353123 0.549869 -0.044737 0.005875 -0.000123 16 H 0.000000 0.354771 -0.044737 0.553695 0.000139 0.000002 17 C -0.000110 -0.030665 0.005875 0.000139 5.232117 0.354520 18 H -0.000030 0.000177 -0.000123 0.000002 0.354520 0.552590 19 H 0.000006 0.005577 0.005378 -0.000127 0.348281 -0.045014 19 1 S -0.000103 2 O 0.000000 3 O -0.000111 4 C -0.000037 5 C 0.000013 6 C -0.011821 7 C -0.013969 8 C 0.005328 9 C -0.000281 10 H 0.000000 11 H -0.000006 12 H 0.000006 13 H 0.000006 14 C 0.005577 15 H 0.005378 16 H -0.000127 17 C 0.348281 18 H -0.045014 19 H 0.556471 Mulliken charges: 1 1 S 0.917027 2 O -0.539742 3 O -0.554485 4 C -0.087124 5 C -0.467517 6 C 0.191263 7 C 0.231758 8 C -0.028238 9 C -0.087169 10 H 0.162131 11 H 0.186492 12 H 0.156683 13 H 0.154781 14 C -0.417076 15 H 0.154496 16 H 0.151396 17 C -0.426851 18 H 0.151767 19 H 0.150408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.917027 2 O -0.539742 3 O -0.554485 4 C 0.075007 5 C -0.281024 6 C 0.191263 7 C 0.231758 8 C 0.128445 9 C 0.067612 14 C -0.111184 17 C -0.124677 Electronic spatial extent (au): = 1551.1339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7208 Y= 0.4918 Z= 1.7810 Tot= 4.1543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6036 YY= -62.1648 ZZ= -69.9260 XY= -1.2456 XZ= -4.0460 YZ= -0.2998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7054 YY= 7.7333 ZZ= -0.0279 XY= -1.2456 XZ= -4.0460 YZ= -0.2998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.7394 YYY= -3.2890 ZZZ= 2.6811 XYY= 0.7303 XXY= 0.2123 XXZ= -7.0549 XZZ= -13.6398 YZZ= -1.1589 YYZ= 3.6689 XYZ= 0.7852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1116.6201 YYYY= -523.9682 ZZZZ= -368.2963 XXXY= 11.2692 XXXZ= -21.5776 YYYX= -7.5171 YYYZ= 4.6243 ZZZX= -1.4322 ZZZY= 0.0595 XXYY= -260.9956 XXZZ= -243.6240 YYZZ= -158.1746 XXYZ= 4.2509 YYXZ= -6.5086 ZZXY= -4.3936 N-N= 7.341361957118D+02 E-N=-3.484880118809D+03 KE= 8.527493960349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.020202 120.980384 2 O -19.179606 29.026229 3 O -19.128783 29.028099 4 O -10.265186 15.893424 5 O -10.232980 15.887451 6 O -10.222024 15.881889 7 O -10.215192 15.881472 8 O -10.212324 15.880671 9 O -10.205484 15.881278 10 O -10.198877 15.878529 11 O -10.195924 15.878544 12 O -8.062288 18.513209 13 O -6.027632 17.503104 14 O -6.025023 17.506204 15 O -6.019159 17.523868 16 O -1.076516 2.523901 17 O -1.014441 2.736017 18 O -0.871302 1.585358 19 O -0.799601 1.616886 20 O -0.792627 1.717075 21 O -0.725766 1.807778 22 O -0.680023 1.599275 23 O -0.644676 2.045277 24 O -0.620707 1.541121 25 O -0.565828 1.499630 26 O -0.530409 1.158574 27 O -0.513178 1.581245 28 O -0.493497 1.410093 29 O -0.486736 1.479435 30 O -0.460100 1.334239 31 O -0.445374 1.899937 32 O -0.437698 1.429291 33 O -0.425210 1.445196 34 O -0.416164 1.603566 35 O -0.388233 1.736134 36 O -0.382577 1.492745 37 O -0.379860 1.827583 38 O -0.355316 1.487398 39 O -0.332534 1.498906 40 O -0.303873 1.957853 41 O -0.289054 2.263279 42 O -0.270722 1.427567 43 O -0.252334 1.726119 44 O -0.229203 1.798865 45 V -0.046106 1.365870 46 V -0.022065 1.658534 47 V 0.013323 2.645030 48 V 0.053018 1.846090 49 V 0.066208 1.974851 50 V 0.076485 0.938541 51 V 0.104845 1.130026 52 V 0.107062 1.053455 53 V 0.129515 1.872356 54 V 0.134636 1.633089 55 V 0.157624 1.226396 56 V 0.160721 1.115565 57 V 0.178160 1.466931 58 V 0.188347 1.372938 59 V 0.195407 1.604659 60 V 0.222689 2.066983 61 V 0.246383 1.617422 62 V 0.250692 1.901793 63 V 0.302930 1.907005 64 V 0.322086 1.362543 65 V 0.335698 1.710793 66 V 0.343465 2.104616 67 V 0.373956 1.954407 68 V 0.389121 1.982645 69 V 0.403133 1.880294 70 V 0.424623 2.383818 71 V 0.432230 1.848975 72 V 0.474810 1.874685 73 V 0.491999 1.951121 74 V 0.512626 2.044942 75 V 0.528875 2.163286 76 V 0.531156 2.085931 77 V 0.559010 2.319460 78 V 0.570630 2.198480 79 V 0.583150 2.554249 80 V 0.593446 2.272835 81 V 0.625035 2.255250 82 V 0.636033 2.278881 83 V 0.649115 2.465059 84 V 0.658751 2.024412 85 V 0.666134 2.187190 86 V 0.678277 2.635792 87 V 0.693371 2.597849 88 V 0.700857 2.188919 89 V 0.762907 2.533878 90 V 0.784917 2.594227 91 V 0.794604 2.470263 92 V 0.809376 2.624970 93 V 0.816894 2.600179 94 V 0.827176 2.546077 95 V 0.835737 2.663428 96 V 0.849583 2.616992 97 V 0.855044 2.689399 98 V 0.873541 2.757036 99 V 0.900310 2.628405 100 V 0.913792 2.594621 101 V 0.922961 2.517157 102 V 0.953035 2.664425 103 V 0.958724 2.477692 104 V 0.987077 2.767634 105 V 0.991545 2.692705 106 V 1.001077 2.489817 107 V 1.014922 2.814841 108 V 1.054453 2.771902 109 V 1.083705 2.995215 110 V 1.102000 2.782110 111 V 1.121155 3.212129 112 V 1.147019 2.633014 113 V 1.158916 2.655816 114 V 1.173348 3.037801 115 V 1.185839 2.622616 116 V 1.210882 2.931026 117 V 1.235429 2.728111 118 V 1.285589 2.673370 119 V 1.323198 2.641421 120 V 1.337208 2.522204 121 V 1.393978 2.647729 122 V 1.418268 2.631227 123 V 1.459316 2.844159 124 V 1.526306 2.788311 125 V 1.566029 2.858749 126 V 1.602076 2.842925 127 V 1.624836 2.837732 128 V 1.677580 2.904480 129 V 1.682894 2.968076 130 V 1.713578 3.147123 131 V 1.729615 2.966584 132 V 1.758730 3.109256 133 V 1.763111 3.068145 134 V 1.815975 3.221616 135 V 1.827116 2.890168 136 V 1.838743 2.989415 137 V 1.856526 3.123706 138 V 1.871178 3.326492 139 V 1.902603 3.258250 140 V 1.920010 3.287747 141 V 1.925375 3.426510 142 V 1.964212 3.477537 143 V 1.977775 3.598956 144 V 2.028317 3.411575 145 V 2.044989 3.730835 146 V 2.066915 3.394472 147 V 2.082128 3.476482 148 V 2.128094 3.456513 149 V 2.150516 3.503053 150 V 2.159474 3.585135 151 V 2.173012 3.529793 152 V 2.215949 3.787647 153 V 2.231157 3.655021 154 V 2.268197 3.826224 155 V 2.303874 3.749750 156 V 2.335732 3.853726 157 V 2.378373 4.014440 158 V 2.408944 3.947927 159 V 2.422817 4.010765 160 V 2.476765 3.916995 161 V 2.487234 4.020476 162 V 2.508235 4.127128 163 V 2.561740 4.191681 164 V 2.570197 4.160420 165 V 2.651802 4.379517 166 V 2.689898 4.488814 167 V 2.742438 4.374769 168 V 2.756180 4.447695 169 V 2.818301 4.902501 170 V 2.822134 4.693466 171 V 2.877542 4.635540 172 V 2.914532 4.617961 173 V 3.070419 4.928728 174 V 3.149084 4.915353 175 V 3.772364 10.351408 176 V 4.001988 11.936704 177 V 4.074740 11.152604 178 V 4.112378 10.174050 179 V 4.150035 10.120274 180 V 4.221682 10.396391 181 V 4.287469 10.397194 182 V 4.377999 10.247005 183 V 4.436123 10.458613 184 V 4.630003 10.385224 185 V 4.844552 11.841519 Total kinetic energy from orbitals= 8.527493960349D+02 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 16 0.010917243 0.022869766 -0.028597829 2 8 -0.031385145 -0.011428847 0.011099964 3 8 -0.010651029 0.007326034 -0.003442271 4 6 0.003668470 -0.004267939 0.003783054 5 6 0.008802908 -0.004688620 0.006976283 6 6 0.005707528 -0.001180605 0.002112615 7 6 0.001636344 -0.006981608 0.000934265 8 6 0.006662668 -0.001408927 0.004709546 9 6 0.003342004 -0.000029784 -0.000341493 10 1 -0.001777233 -0.003758265 0.000793482 11 1 0.000012165 -0.006385833 -0.009275745 12 1 0.001806706 0.009775733 0.008138317 13 1 -0.001980767 -0.001471902 0.004864746 14 6 0.003217712 0.005545438 -0.000773466 15 1 0.003694793 -0.004036220 -0.002910260 16 1 -0.006774695 0.001845580 0.003182281 17 6 0.006704360 -0.001766834 -0.002399397 18 1 -0.003894129 -0.005407261 -0.000562641 19 1 0.000290097 0.005450094 0.001708548 ------------------------------------------------------------------- Cartesian Forces: Max 0.031385145 RMS 0.008221613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034705260 RMS 0.005728196 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93170 RFO step: Lambda=-1.36940357D-02 EMin= 8.47231979D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04121560 RMS(Int)= 0.00137955 Iteration 2 RMS(Cart)= 0.00134781 RMS(Int)= 0.00064162 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00064162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75206 0.03471 0.00000 0.03671 0.03671 2.78877 R2 3.20780 0.00115 0.00000 0.00634 0.00667 3.21446 R3 3.55424 0.01715 0.00000 0.06697 0.06760 3.62184 R4 2.73383 0.01809 0.00000 0.05235 0.05196 2.78578 R5 2.82268 0.00627 0.00000 0.01836 0.01851 2.84119 R6 2.53816 -0.00884 0.00000 -0.01518 -0.01517 2.52299 R7 2.04811 0.00104 0.00000 0.00282 0.00282 2.05092 R8 2.84732 0.00583 0.00000 0.01964 0.01943 2.86675 R9 2.08758 -0.00936 0.00000 -0.02711 -0.02711 2.06047 R10 2.80687 0.00026 0.00000 -0.00155 -0.00199 2.80488 R11 2.52446 0.00292 0.00000 0.00491 0.00491 2.52937 R12 2.89158 -0.00361 0.00000 -0.01538 -0.01553 2.87606 R13 2.51910 0.00360 0.00000 0.00599 0.00599 2.52509 R14 2.84911 -0.00129 0.00000 -0.00390 -0.00404 2.84506 R15 2.09397 -0.01129 0.00000 -0.03303 -0.03303 2.06094 R16 2.04082 0.00362 0.00000 0.00970 0.00970 2.05051 R17 2.04233 0.00419 0.00000 0.01124 0.01124 2.05357 R18 2.04058 0.00509 0.00000 0.01362 0.01362 2.05420 R19 2.04367 0.00387 0.00000 0.01040 0.01040 2.05408 R20 2.04399 0.00392 0.00000 0.01054 0.01054 2.05453 A1 1.94748 -0.00138 0.00000 -0.04329 -0.04515 1.90233 A2 1.86227 0.00255 0.00000 -0.00158 -0.00466 1.85761 A3 1.68884 -0.01262 0.00000 -0.07934 -0.07847 1.61037 A4 2.04199 0.00655 0.00000 0.03830 0.03852 2.08051 A5 2.02688 -0.00003 0.00000 -0.01621 -0.01617 2.01070 A6 2.06992 0.00369 0.00000 0.02945 0.02929 2.09920 A7 2.18577 -0.00370 0.00000 -0.01391 -0.01398 2.17180 A8 1.82433 0.00625 0.00000 0.03971 0.03855 1.86287 A9 1.79781 0.00586 0.00000 0.04703 0.04652 1.84433 A10 1.92572 -0.00931 0.00000 -0.07383 -0.07351 1.85221 A11 1.93856 -0.00235 0.00000 0.00249 0.00157 1.94013 A12 1.97843 0.00030 0.00000 0.00115 0.00159 1.98002 A13 1.98341 0.00002 0.00000 -0.01072 -0.01036 1.97305 A14 1.96562 -0.00176 0.00000 -0.01611 -0.01617 1.94945 A15 2.13791 -0.00203 0.00000 -0.00291 -0.00292 2.13499 A16 2.17961 0.00378 0.00000 0.01892 0.01892 2.19854 A17 1.95483 -0.00372 0.00000 -0.03051 -0.03060 1.92423 A18 2.19248 0.00453 0.00000 0.02537 0.02535 2.21783 A19 2.13588 -0.00081 0.00000 0.00515 0.00516 2.14104 A20 1.85084 0.00166 0.00000 0.02469 0.02451 1.87534 A21 1.90068 0.00001 0.00000 0.01926 0.01908 1.91976 A22 1.80303 0.00323 0.00000 0.03007 0.03090 1.83393 A23 1.89581 0.00430 0.00000 0.01220 0.01083 1.90664 A24 1.99734 -0.00521 0.00000 -0.04598 -0.04672 1.95061 A25 2.00570 -0.00349 0.00000 -0.03115 -0.03176 1.97394 A26 2.00922 -0.00270 0.00000 -0.02783 -0.02805 1.98117 A27 2.19461 -0.00288 0.00000 -0.01035 -0.01035 2.18426 A28 2.07889 0.00556 0.00000 0.03758 0.03761 2.11650 A29 2.15451 -0.00226 0.00000 -0.01298 -0.01299 2.14152 A30 2.15859 -0.00478 0.00000 -0.02750 -0.02751 2.13109 A31 1.97006 0.00704 0.00000 0.04053 0.04052 2.01058 A32 2.15400 -0.00459 0.00000 -0.02643 -0.02643 2.12758 A33 2.15708 -0.00196 0.00000 -0.01129 -0.01129 2.14579 A34 1.97210 0.00655 0.00000 0.03772 0.03772 2.00982 D1 -1.88551 0.00220 0.00000 0.06568 0.06299 -1.82252 D2 0.05152 -0.00128 0.00000 0.01463 0.01516 0.06669 D3 1.00986 -0.00556 0.00000 -0.10889 -0.10956 0.90031 D4 3.03741 -0.00340 0.00000 -0.07195 -0.07035 2.96706 D5 -1.12281 -0.00464 0.00000 -0.09430 -0.09386 -1.21667 D6 -0.99692 0.00011 0.00000 -0.03113 -0.03253 -1.02945 D7 1.03063 0.00227 0.00000 0.00581 0.00668 1.03731 D8 -3.12960 0.00102 0.00000 -0.01654 -0.01683 3.13675 D9 -1.09835 -0.00305 0.00000 -0.03302 -0.03382 -1.13216 D10 0.93884 0.00285 0.00000 0.00377 0.00271 0.94156 D11 3.07841 0.00058 0.00000 -0.00626 -0.00702 3.07139 D12 1.04248 0.00558 0.00000 0.05174 0.05205 1.09453 D13 -0.88481 -0.00334 0.00000 -0.02360 -0.02366 -0.90847 D14 3.14025 -0.00156 0.00000 -0.01193 -0.01207 3.12818 D15 -2.06331 0.00691 0.00000 0.07151 0.07221 -1.99110 D16 2.29259 -0.00201 0.00000 -0.00383 -0.00350 2.28909 D17 0.03447 -0.00023 0.00000 0.00784 0.00808 0.04255 D18 -0.00341 0.00173 0.00000 -0.00849 -0.00766 -0.01106 D19 -3.11166 0.00206 0.00000 0.01251 0.01261 -3.09905 D20 3.09970 0.00048 0.00000 -0.02875 -0.02777 3.07193 D21 -0.00855 0.00081 0.00000 -0.00775 -0.00750 -0.01606 D22 -1.14000 -0.00657 0.00000 -0.05245 -0.05259 -1.19259 D23 1.99190 -0.00714 0.00000 -0.06356 -0.06384 1.92806 D24 0.80430 0.00259 0.00000 0.01767 0.01762 0.82192 D25 -2.34699 0.00201 0.00000 0.00657 0.00637 -2.34062 D26 3.05977 0.00094 0.00000 0.01230 0.01240 3.07217 D27 -0.09151 0.00037 0.00000 0.00119 0.00115 -0.09036 D28 0.08695 -0.00196 0.00000 0.01786 0.01704 0.10399 D29 -3.05429 -0.00195 0.00000 0.00334 0.00253 -3.05176 D30 -3.04468 -0.00133 0.00000 0.02943 0.02894 -3.01574 D31 0.09726 -0.00132 0.00000 0.01491 0.01443 0.11170 D32 -3.13231 0.00063 0.00000 0.01303 0.01324 -3.11908 D33 0.01748 0.00030 0.00000 0.00537 0.00558 0.02306 D34 -0.00162 -0.00006 0.00000 0.00031 0.00010 -0.00152 D35 -3.13501 -0.00039 0.00000 -0.00735 -0.00756 3.14061 D36 1.10930 -0.00103 0.00000 -0.02432 -0.02435 1.08495 D37 -0.93117 -0.00403 0.00000 -0.06572 -0.06602 -0.99718 D38 3.08480 0.00126 0.00000 0.00397 0.00336 3.08815 D39 -2.03264 -0.00104 0.00000 -0.01034 -0.01059 -2.04323 D40 2.21008 -0.00403 0.00000 -0.05174 -0.05226 2.15782 D41 -0.05714 0.00126 0.00000 0.01795 0.01711 -0.04002 D42 -3.13692 0.00011 0.00000 0.01054 0.01066 -3.12626 D43 0.00373 0.00014 0.00000 0.01134 0.01145 0.01519 D44 0.00506 0.00011 0.00000 -0.00539 -0.00551 -0.00044 D45 -3.13747 0.00015 0.00000 -0.00460 -0.00471 3.14101 D46 -1.09595 0.00068 0.00000 0.01635 0.01635 -1.07960 D47 2.01467 0.00021 0.00000 -0.00403 -0.00395 2.01071 D48 0.91232 0.00494 0.00000 0.06236 0.06249 0.97481 D49 -2.26024 0.00448 0.00000 0.04197 0.04218 -2.21806 D50 -3.10826 -0.00130 0.00000 -0.01574 -0.01575 -3.12400 D51 0.00236 -0.00176 0.00000 -0.03613 -0.03605 -0.03369 Item Value Threshold Converged? Maximum Force 0.034705 0.000450 NO RMS Force 0.005728 0.000300 NO Maximum Displacement 0.136507 0.001800 NO RMS Displacement 0.041075 0.001200 NO Predicted change in Energy=-7.627167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.389658 0.539226 -0.718128 2 8 0 -2.733808 0.195696 -0.215047 3 8 0 -0.560704 -0.894477 -1.106464 4 6 0 -0.462002 -0.353591 1.718184 5 6 0 -0.294748 0.844267 0.825070 6 6 0 1.126854 0.945645 0.305349 7 6 0 1.616978 -0.357256 -0.209730 8 6 0 0.493532 -1.383940 -0.199712 9 6 0 -0.049025 -1.512129 1.198808 10 1 0 -0.939620 -0.251084 2.687335 11 1 0 -0.653046 1.772048 1.271972 12 1 0 0.812656 -2.336668 -0.623832 13 1 0 -0.128259 -2.478570 1.685760 14 6 0 1.809038 2.097240 0.306817 15 1 0 2.820077 2.181175 -0.082646 16 1 0 1.386879 3.018255 0.700719 17 6 0 2.847719 -0.638963 -0.647219 18 1 0 3.112761 -1.624460 -1.021453 19 1 0 3.653318 0.091063 -0.656859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.475752 0.000000 3 O 1.701021 2.589494 0.000000 4 C 2.755592 3.033184 2.877662 0.000000 5 C 1.916595 2.729744 2.612430 1.503493 0.000000 6 C 2.746910 3.967108 2.868296 2.491703 1.517017 7 C 3.178366 4.385786 2.415583 2.835317 2.483781 8 C 2.741117 3.593217 1.474173 2.377601 2.576135 9 C 3.111269 3.481912 2.440817 1.335107 2.398471 10 H 3.524813 3.441300 3.866580 1.085302 2.254703 11 H 2.454169 3.004277 3.574331 2.180355 1.090356 12 H 3.623513 4.376915 2.049138 3.323009 3.666608 13 H 4.059175 4.189708 3.239270 2.151272 3.436533 14 C 3.702644 4.952338 4.069817 3.627141 2.502887 15 H 4.563080 5.899601 4.683751 4.521070 3.509046 16 H 3.983450 5.077946 4.729532 3.977807 2.751283 17 C 4.398695 5.660112 3.448701 4.078090 3.773951 18 H 5.004530 6.176214 3.746258 4.679706 4.595148 19 H 5.063221 6.403243 4.351025 4.772253 4.283767 6 7 8 9 10 6 C 0.000000 7 C 1.484278 0.000000 8 C 2.466405 1.521943 0.000000 9 C 2.867336 2.468456 1.505543 0.000000 10 H 3.372882 3.865288 3.416479 2.144552 0.000000 11 H 2.187544 3.447084 3.666164 3.340062 2.485647 12 H 3.425738 2.176347 1.090601 2.178159 4.287652 13 H 3.899500 3.337470 2.267122 1.085085 2.573549 14 C 1.338486 2.515603 3.755761 4.156391 4.328580 15 H 2.131684 2.811980 4.258704 4.849162 5.265359 16 H 2.125945 3.503704 4.581285 4.778525 4.477479 17 C 2.525815 1.336218 2.509472 3.544201 5.060991 18 H 3.508514 2.121807 2.755625 3.865109 5.662425 19 H 2.835343 2.132509 3.516940 4.440841 5.691728 11 12 13 14 15 11 H 0.000000 12 H 4.756460 0.000000 13 H 4.302834 2.497933 0.000000 14 C 2.664419 4.638796 5.156805 0.000000 15 H 3.750328 4.973282 5.790784 1.086705 0.000000 16 H 2.457775 5.546114 5.786281 1.087036 1.835326 17 C 4.663864 2.650326 4.205162 3.078286 2.876228 18 H 5.565732 2.440456 4.308447 4.161135 3.930634 19 H 5.009079 3.736888 5.137237 2.890465 2.322193 16 17 18 19 16 H 0.000000 17 C 4.162479 0.000000 18 H 5.243983 1.086970 0.000000 19 H 3.943123 1.087208 1.835252 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 16 0 -1.436946 0.478686 -0.764761 2 8 0 -2.779351 0.198123 -0.219714 3 8 0 -0.630678 -0.994293 -1.036310 4 6 0 -0.492237 -0.212842 1.729753 5 6 0 -0.320360 0.901025 0.734639 6 6 0 1.096246 0.937877 0.193150 7 6 0 1.563901 -0.411160 -0.212407 8 6 0 0.427823 -1.417836 -0.101767 9 6 0 -0.099953 -1.417394 1.308237 10 1 0 -0.957191 -0.020552 2.691378 11 1 0 -0.661722 1.868705 1.103345 12 1 0 0.729970 -2.407870 -0.445206 13 1 0 -0.185651 -2.337003 1.877785 14 6 0 1.792831 2.075952 0.087793 15 1 0 2.800234 2.112238 -0.318100 16 1 0 1.386915 3.033180 0.404959 17 6 0 2.785814 -0.746239 -0.636823 18 1 0 3.034056 -1.763875 -0.927162 19 1 0 3.600365 -0.030748 -0.718073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612788 0.9518628 0.8468435 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 728.8607831339 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.32D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.024697 -0.008180 -0.007000 Ang= -3.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.175997243 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0066 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 16 0.007807898 -0.005768807 0.001855282 2 8 -0.009944695 -0.000665837 0.001392456 3 8 0.001151042 0.001334630 -0.005032619 4 6 -0.002173280 0.006262585 0.000475496 5 6 0.005107245 0.000791114 0.005732258 6 6 -0.000221956 -0.001411638 0.000256240 7 6 -0.002847254 0.000482883 -0.000592695 8 6 0.002390755 -0.001805627 0.002652125 9 6 0.000936933 -0.001773707 -0.004546865 10 1 -0.000707818 -0.000190824 -0.000375121 11 1 0.000101615 0.001343098 -0.000795371 12 1 -0.001169352 0.000208974 -0.001592808 13 1 0.000078661 0.000493307 0.000596142 14 6 0.001002696 0.004334565 -0.000419294 15 1 -0.000213856 -0.001830154 -0.000176434 16 1 -0.001413093 -0.001140213 0.000228577 17 6 0.003250489 -0.001211330 -0.001005847 18 1 -0.001886136 -0.000241939 0.000121983 19 1 -0.001249893 0.000788921 0.001226495 ------------------------------------------------------------------- Cartesian Forces: Max 0.009944695 RMS 0.002770234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009686819 RMS 0.001619300 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.34D-03 DEPred=-7.63D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0143D+00 Trust test= 8.31D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.01200 0.01270 0.01304 0.01770 Eigenvalues --- 0.01988 0.02073 0.02937 0.02938 0.02972 Eigenvalues --- 0.02974 0.05102 0.05262 0.05621 0.07458 Eigenvalues --- 0.08072 0.09179 0.10487 0.11415 0.13267 Eigenvalues --- 0.13591 0.15137 0.15947 0.15996 0.16000 Eigenvalues --- 0.16000 0.16041 0.18712 0.20492 0.22328 Eigenvalues --- 0.24884 0.24994 0.28029 0.28943 0.29926 Eigenvalues --- 0.31151 0.32063 0.32771 0.33231 0.34438 Eigenvalues --- 0.35538 0.35807 0.35835 0.35915 0.36001 Eigenvalues --- 0.36034 0.36832 0.52570 0.58095 0.58772 Eigenvalues --- 0.88081 RFO step: Lambda=-1.46558749D-03 EMin= 8.53236753D-03 Quartic linear search produced a step of -0.06311. Iteration 1 RMS(Cart)= 0.02524871 RMS(Int)= 0.00043934 Iteration 2 RMS(Cart)= 0.00048665 RMS(Int)= 0.00016688 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78877 0.00969 -0.00232 0.01538 0.01306 2.80183 R2 3.21446 -0.00108 -0.00042 -0.00314 -0.00345 3.21102 R3 3.62184 0.00132 -0.00427 0.01955 0.01532 3.63716 R4 2.78578 0.00045 -0.00328 0.00720 0.00394 2.78972 R5 2.84119 -0.00364 -0.00117 -0.00975 -0.01092 2.83027 R6 2.52299 0.00474 0.00096 0.00674 0.00755 2.53054 R7 2.05092 -0.00004 -0.00018 0.00033 0.00015 2.05107 R8 2.86675 -0.00140 -0.00123 0.00017 -0.00106 2.86568 R9 2.06047 0.00078 0.00171 -0.00201 -0.00029 2.06018 R10 2.80488 0.00085 0.00013 0.00095 0.00111 2.80599 R11 2.52937 0.00086 -0.00031 0.00213 0.00182 2.53119 R12 2.87606 -0.00074 0.00098 -0.00736 -0.00634 2.86972 R13 2.52509 0.00013 -0.00038 0.00114 0.00076 2.52584 R14 2.84506 -0.00081 0.00026 0.00135 0.00149 2.84655 R15 2.06094 0.00009 0.00208 -0.00486 -0.00277 2.05816 R16 2.05051 -0.00018 -0.00061 0.00104 0.00043 2.05094 R17 2.05357 -0.00028 -0.00071 0.00102 0.00031 2.05389 R18 2.05420 -0.00033 -0.00086 0.00125 0.00039 2.05459 R19 2.05408 -0.00028 -0.00066 0.00088 0.00022 2.05430 R20 2.05453 -0.00041 -0.00067 0.00057 -0.00009 2.05443 A1 1.90233 0.00167 0.00285 0.01276 0.01562 1.91795 A2 1.85761 0.00313 0.00029 0.02468 0.02498 1.88259 A3 1.61037 0.00303 0.00495 0.00722 0.01141 1.62178 A4 2.08051 -0.00248 -0.00243 -0.01130 -0.01449 2.06602 A5 2.01070 -0.00079 0.00102 -0.00701 -0.00614 2.00456 A6 2.09920 0.00048 -0.00185 0.00653 0.00457 2.10378 A7 2.17180 0.00031 0.00088 -0.00109 -0.00033 2.17147 A8 1.86287 -0.00265 -0.00243 -0.02230 -0.02473 1.83814 A9 1.84433 -0.00035 -0.00294 0.00762 0.00455 1.84888 A10 1.85221 0.00112 0.00464 -0.01079 -0.00588 1.84633 A11 1.94013 0.00141 -0.00010 0.00795 0.00801 1.94814 A12 1.98002 0.00053 -0.00010 0.01575 0.01535 1.99537 A13 1.97305 -0.00034 0.00065 -0.00148 -0.00093 1.97212 A14 1.94945 -0.00019 0.00102 0.00100 0.00176 1.95121 A15 2.13499 -0.00107 0.00018 -0.00674 -0.00645 2.12853 A16 2.19854 0.00126 -0.00119 0.00551 0.00441 2.20295 A17 1.92423 0.00142 0.00193 0.00045 0.00215 1.92638 A18 2.21783 0.00004 -0.00160 0.00412 0.00263 2.22047 A19 2.14104 -0.00146 -0.00033 -0.00451 -0.00473 2.13631 A20 1.87534 0.00047 -0.00155 -0.00228 -0.00406 1.87128 A21 1.91976 -0.00007 -0.00120 0.00451 0.00325 1.92301 A22 1.83393 -0.00148 -0.00195 -0.00825 -0.01004 1.82389 A23 1.90664 -0.00117 -0.00068 -0.00161 -0.00210 1.90454 A24 1.95061 0.00067 0.00295 -0.00055 0.00245 1.95306 A25 1.97394 0.00155 0.00200 0.00767 0.00964 1.98358 A26 1.98117 0.00103 0.00177 0.00841 0.01001 1.99118 A27 2.18426 -0.00113 0.00065 -0.01148 -0.01080 2.17346 A28 2.11650 0.00012 -0.00237 0.00375 0.00141 2.11791 A29 2.14152 -0.00126 0.00082 -0.00936 -0.00854 2.13298 A30 2.13109 -0.00122 0.00174 -0.01135 -0.00962 2.12147 A31 2.01058 0.00248 -0.00256 0.02072 0.01816 2.02874 A32 2.12758 -0.00132 0.00167 -0.01180 -0.01013 2.11744 A33 2.14579 -0.00117 0.00071 -0.00857 -0.00786 2.13793 A34 2.00982 0.00249 -0.00238 0.02037 0.01798 2.02780 D1 -1.82252 -0.00260 -0.00398 0.03192 0.02795 -1.79457 D2 0.06669 0.00215 -0.00096 0.06298 0.06191 0.12859 D3 0.90031 0.00088 0.00691 -0.02754 -0.02054 0.87976 D4 2.96706 0.00105 0.00444 -0.02538 -0.02100 2.94607 D5 -1.21667 0.00104 0.00592 -0.02861 -0.02272 -1.23939 D6 -1.02945 -0.00237 0.00205 -0.04715 -0.04530 -1.07475 D7 1.03731 -0.00219 -0.00042 -0.04498 -0.04575 0.99155 D8 3.13675 -0.00220 0.00106 -0.04822 -0.04747 3.08928 D9 -1.13216 -0.00075 0.00213 -0.05328 -0.05086 -1.18303 D10 0.94156 -0.00192 -0.00017 -0.05404 -0.05397 0.88758 D11 3.07139 -0.00099 0.00044 -0.04733 -0.04670 3.02469 D12 1.09453 -0.00021 -0.00328 -0.00379 -0.00734 1.08719 D13 -0.90847 0.00098 0.00149 -0.00428 -0.00277 -0.91124 D14 3.12818 -0.00023 0.00076 -0.02242 -0.02195 3.10623 D15 -1.99110 -0.00037 -0.00456 0.02582 0.02115 -1.96995 D16 2.28909 0.00082 0.00022 0.02532 0.02572 2.31481 D17 0.04255 -0.00038 -0.00051 0.00718 0.00655 0.04910 D18 -0.01106 -0.00064 0.00048 0.01976 0.02021 0.00915 D19 -3.09905 -0.00103 -0.00080 0.00512 0.00453 -3.09452 D20 3.07193 -0.00047 0.00175 -0.01098 -0.00937 3.06256 D21 -0.01606 -0.00087 0.00047 -0.02562 -0.02505 -0.04111 D22 -1.19259 0.00194 0.00332 -0.00105 0.00251 -1.19008 D23 1.92806 0.00171 0.00403 -0.01246 -0.00822 1.91984 D24 0.82192 -0.00069 -0.00111 -0.01917 -0.02022 0.80170 D25 -2.34062 -0.00091 -0.00040 -0.03058 -0.03094 -2.37156 D26 3.07217 0.00097 -0.00078 0.00807 0.00731 3.07948 D27 -0.09036 0.00075 -0.00007 -0.00335 -0.00342 -0.09378 D28 0.10399 0.00122 -0.00108 0.02894 0.02789 0.13188 D29 -3.05176 0.00104 -0.00016 0.03382 0.03365 -3.01810 D30 -3.01574 0.00149 -0.00183 0.04104 0.03933 -2.97641 D31 0.11170 0.00131 -0.00091 0.04592 0.04509 0.15679 D32 -3.11908 0.00000 -0.00084 0.00345 0.00264 -3.11644 D33 0.02306 0.00009 -0.00035 0.00479 0.00446 0.02752 D34 -0.00152 -0.00028 -0.00001 -0.00974 -0.00977 -0.01129 D35 3.14061 -0.00020 0.00048 -0.00840 -0.00795 3.13267 D36 1.08495 0.00034 0.00154 -0.00590 -0.00455 1.08040 D37 -0.99718 0.00081 0.00417 -0.00908 -0.00494 -1.00212 D38 3.08815 -0.00080 -0.00021 -0.01742 -0.01766 3.07049 D39 -2.04323 0.00049 0.00067 -0.01061 -0.01005 -2.05328 D40 2.15782 0.00096 0.00330 -0.01379 -0.01044 2.14739 D41 -0.04002 -0.00065 -0.00108 -0.02214 -0.02316 -0.06318 D42 -3.12626 0.00036 -0.00067 0.00597 0.00533 -3.12093 D43 0.01519 0.00059 -0.00072 0.01289 0.01220 0.02738 D44 -0.00044 0.00019 0.00035 0.01147 0.01179 0.01134 D45 3.14101 0.00042 0.00030 0.01838 0.01865 -3.12353 D46 -1.07960 -0.00102 -0.00103 -0.01448 -0.01519 -1.09479 D47 2.01071 -0.00069 0.00025 -0.00101 -0.00049 2.01022 D48 0.97481 -0.00119 -0.00394 -0.01557 -0.01948 0.95533 D49 -2.21806 -0.00086 -0.00266 -0.00210 -0.00478 -2.22284 D50 -3.12400 -0.00010 0.00099 -0.01194 -0.01082 -3.13482 D51 -0.03369 0.00024 0.00228 0.00153 0.00388 -0.02982 Item Value Threshold Converged? Maximum Force 0.009687 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.099296 0.001800 NO RMS Displacement 0.025245 0.001200 NO Predicted change in Energy=-7.958805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.404033 0.528190 -0.683104 2 8 0 -2.749873 0.154012 -0.186119 3 8 0 -0.544527 -0.867483 -1.131005 4 6 0 -0.452188 -0.350034 1.723839 5 6 0 -0.278841 0.850189 0.844884 6 6 0 1.135511 0.949156 0.306878 7 6 0 1.622646 -0.356144 -0.206656 8 6 0 0.496249 -1.374609 -0.215067 9 6 0 -0.058602 -1.508220 1.178963 10 1 0 -0.940133 -0.260752 2.689236 11 1 0 -0.633928 1.783011 1.283395 12 1 0 0.807913 -2.321454 -0.653887 13 1 0 -0.151948 -2.477094 1.659039 14 6 0 1.806058 2.108467 0.284699 15 1 0 2.811209 2.188682 -0.120918 16 1 0 1.371191 3.024797 0.676261 17 6 0 2.857514 -0.650488 -0.625005 18 1 0 3.105674 -1.639377 -1.002195 19 1 0 3.669050 0.072628 -0.604314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482663 0.000000 3 O 1.699196 2.607645 0.000000 4 C 2.733251 3.030076 2.902829 0.000000 5 C 1.924705 2.766519 2.631563 1.497714 0.000000 6 C 2.757999 3.996437 2.861855 2.493283 1.516455 7 C 3.189018 4.402227 2.410919 2.834041 2.485283 8 C 2.729611 3.588151 1.476257 2.389276 2.583406 9 C 3.069926 3.445200 2.445940 1.339102 2.392113 10 H 3.494325 3.422697 3.888299 1.085381 2.252361 11 H 2.456574 3.048004 3.586424 2.185612 1.090200 12 H 3.607496 4.359424 2.042245 3.335855 3.672419 13 H 4.010621 4.132377 3.244890 2.149123 3.427793 14 C 3.706562 4.979766 4.047932 3.635248 2.498775 15 H 4.565255 5.921973 4.649881 4.527468 3.503248 16 H 3.972756 5.095907 4.699578 3.976382 2.734952 17 C 4.421927 5.681780 3.446303 4.069578 3.774828 18 H 5.013743 6.178160 3.733147 4.663909 4.589617 19 H 5.094105 6.433046 4.349189 4.752214 4.276753 6 7 8 9 10 6 C 0.000000 7 C 1.484867 0.000000 8 C 2.465962 1.518589 0.000000 9 C 2.867949 2.464511 1.506330 0.000000 10 H 3.383460 3.868220 3.426199 2.148068 0.000000 11 H 2.186278 3.447951 3.673316 3.342769 2.499423 12 H 3.424512 2.173993 1.089134 2.184385 4.298677 13 H 3.901933 3.335931 2.268900 1.085313 2.568018 14 C 1.339451 2.519798 3.754622 4.166184 4.351616 15 H 2.127769 2.810013 4.250288 4.857220 5.288597 16 H 2.121385 3.503361 4.573266 4.779671 4.493230 17 C 2.528352 1.336619 2.503592 3.534648 5.055512 18 H 3.506526 2.116351 2.738389 3.845426 5.647639 19 H 2.831500 2.128320 3.508942 4.424313 5.674784 11 12 13 14 15 11 H 0.000000 12 H 4.762205 0.000000 13 H 4.303709 2.509020 0.000000 14 C 2.656473 4.636964 5.172038 0.000000 15 H 3.742411 4.963726 5.806722 1.086871 0.000000 16 H 2.435395 5.537957 5.792807 1.087240 1.846141 17 C 4.664126 2.644584 4.196452 3.089491 2.883944 18 H 5.560691 2.422035 4.289061 4.170304 3.939213 19 H 5.000447 3.730977 5.120926 2.899262 2.333933 16 17 18 19 16 H 0.000000 17 C 4.172550 0.000000 18 H 5.251683 1.087087 0.000000 19 H 3.954153 1.087160 1.845715 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 16 0 -1.442699 0.470062 -0.752091 2 8 0 -2.792993 0.174108 -0.215989 3 8 0 -0.612392 -0.980097 -1.060146 4 6 0 -0.495958 -0.180679 1.728006 5 6 0 -0.303957 0.921648 0.732437 6 6 0 1.109346 0.938374 0.182955 7 6 0 1.568765 -0.421172 -0.198356 8 6 0 0.422987 -1.413056 -0.101046 9 6 0 -0.127400 -1.395192 1.301019 10 1 0 -0.977298 0.014583 2.681020 11 1 0 -0.638881 1.900549 1.076115 12 1 0 0.714225 -2.405086 -0.443493 13 1 0 -0.236953 -2.308981 1.876251 14 6 0 1.801918 2.076234 0.042438 15 1 0 2.806398 2.095615 -0.372209 16 1 0 1.386679 3.035583 0.341301 17 6 0 2.795659 -0.780169 -0.588746 18 1 0 3.022905 -1.806593 -0.865460 19 1 0 3.621027 -0.074678 -0.643226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6725227 0.9489655 0.8434753 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 728.5219324708 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.22D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005831 0.001334 0.001566 Ang= 0.71 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.176877660 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0066 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 16 0.001326960 -0.001201245 -0.004449941 2 8 -0.000851815 -0.000611995 0.001982394 3 8 -0.000695951 0.002792405 -0.000710826 4 6 -0.000884532 0.001643028 -0.000625989 5 6 0.002535079 -0.000548078 0.003855419 6 6 -0.001269914 -0.001450259 -0.000541652 7 6 -0.001619980 0.001308461 -0.000267329 8 6 0.000461310 -0.001448542 0.002935566 9 6 0.001142234 -0.000655197 -0.001345252 10 1 -0.000095439 -0.000457149 -0.000242619 11 1 -0.000043524 0.000861832 -0.000023406 12 1 -0.000376380 -0.001026865 -0.000415607 13 1 -0.000036525 0.000258511 -0.000137240 14 6 0.000332913 0.001809087 -0.000427393 15 1 -0.000535336 -0.000459262 0.000113795 16 1 0.000030623 -0.000769229 -0.000122987 17 6 0.001681839 -0.000369916 0.000027657 18 1 -0.000504740 0.000460929 0.000058346 19 1 -0.000596823 -0.000136517 0.000337064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004449941 RMS 0.001299563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120205 RMS 0.000590426 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.80D-04 DEPred=-7.96D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7752D-01 Trust test= 1.11D+00 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01183 0.01263 0.01292 0.01759 Eigenvalues --- 0.01935 0.02094 0.02937 0.02939 0.02944 Eigenvalues --- 0.02975 0.04845 0.05226 0.05692 0.07461 Eigenvalues --- 0.08193 0.08853 0.10473 0.11546 0.13459 Eigenvalues --- 0.14230 0.15735 0.15989 0.16000 0.16000 Eigenvalues --- 0.16014 0.17276 0.18182 0.20522 0.22607 Eigenvalues --- 0.24919 0.25177 0.28032 0.28930 0.30150 Eigenvalues --- 0.31081 0.32027 0.32885 0.33255 0.34464 Eigenvalues --- 0.35543 0.35805 0.35849 0.35939 0.36002 Eigenvalues --- 0.36230 0.36611 0.52203 0.58043 0.58764 Eigenvalues --- 0.87135 RFO step: Lambda=-4.06705767D-04 EMin= 7.05822560D-03 Quartic linear search produced a step of 0.18546. Iteration 1 RMS(Cart)= 0.03002381 RMS(Int)= 0.00035206 Iteration 2 RMS(Cart)= 0.00048549 RMS(Int)= 0.00010587 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80183 0.00159 0.00242 0.00424 0.00666 2.80849 R2 3.21102 -0.00173 -0.00064 -0.00497 -0.00556 3.20546 R3 3.63716 0.00172 0.00284 0.01290 0.01578 3.65294 R4 2.78972 0.00120 0.00073 0.00613 0.00686 2.79658 R5 2.83027 -0.00090 -0.00203 -0.00328 -0.00528 2.82499 R6 2.53054 0.00099 0.00140 0.00225 0.00363 2.53417 R7 2.05107 -0.00021 0.00003 -0.00061 -0.00058 2.05049 R8 2.86568 -0.00147 -0.00020 -0.00469 -0.00492 2.86076 R9 2.06018 0.00074 -0.00005 0.00181 0.00175 2.06193 R10 2.80599 -0.00064 0.00021 -0.00303 -0.00286 2.80313 R11 2.53119 0.00042 0.00034 0.00117 0.00151 2.53270 R12 2.86972 0.00002 -0.00118 -0.00189 -0.00305 2.86667 R13 2.52584 0.00041 0.00014 0.00109 0.00123 2.52707 R14 2.84655 -0.00137 0.00028 -0.00542 -0.00518 2.84137 R15 2.05816 0.00095 -0.00051 0.00222 0.00170 2.05987 R16 2.05094 -0.00029 0.00008 -0.00062 -0.00054 2.05040 R17 2.05389 -0.00057 0.00006 -0.00153 -0.00147 2.05242 R18 2.05459 -0.00070 0.00007 -0.00188 -0.00181 2.05278 R19 2.05430 -0.00056 0.00004 -0.00151 -0.00147 2.05283 R20 2.05443 -0.00053 -0.00002 -0.00144 -0.00146 2.05297 A1 1.91795 -0.00002 0.00290 -0.00372 -0.00078 1.91717 A2 1.88259 -0.00208 0.00463 -0.01654 -0.01190 1.87069 A3 1.62178 0.00033 0.00212 -0.00235 -0.00070 1.62108 A4 2.06602 0.00002 -0.00269 0.00259 -0.00063 2.06539 A5 2.00456 -0.00005 -0.00114 0.00085 -0.00040 2.00416 A6 2.10378 0.00045 0.00085 0.00313 0.00393 2.10771 A7 2.17147 -0.00040 -0.00006 -0.00480 -0.00489 2.16658 A8 1.83814 -0.00022 -0.00459 -0.01033 -0.01490 1.82324 A9 1.84888 -0.00087 0.00084 -0.00674 -0.00599 1.84289 A10 1.84633 0.00022 -0.00109 -0.00256 -0.00349 1.84284 A11 1.94814 0.00048 0.00149 0.00864 0.01003 1.95817 A12 1.99537 0.00026 0.00285 0.00818 0.01088 2.00626 A13 1.97212 -0.00001 -0.00017 -0.00021 -0.00048 1.97165 A14 1.95121 0.00024 0.00033 0.00215 0.00217 1.95338 A15 2.12853 -0.00029 -0.00120 -0.00271 -0.00377 2.12477 A16 2.20295 0.00005 0.00082 0.00044 0.00139 2.20434 A17 1.92638 0.00030 0.00040 0.00016 0.00028 1.92665 A18 2.22047 -0.00048 0.00049 -0.00101 -0.00040 2.22007 A19 2.13631 0.00018 -0.00088 0.00091 0.00016 2.13646 A20 1.87128 -0.00071 -0.00075 -0.00830 -0.00914 1.86214 A21 1.92301 0.00021 0.00060 0.00345 0.00394 1.92694 A22 1.82389 -0.00006 -0.00186 -0.00082 -0.00255 1.82134 A23 1.90454 -0.00006 -0.00039 -0.00265 -0.00303 1.90151 A24 1.95306 0.00072 0.00045 0.00718 0.00765 1.96071 A25 1.98358 -0.00015 0.00179 0.00070 0.00249 1.98607 A26 1.99118 0.00015 0.00186 0.00231 0.00405 1.99523 A27 2.17346 -0.00009 -0.00200 -0.00255 -0.00451 2.16895 A28 2.11791 -0.00007 0.00026 0.00018 0.00050 2.11841 A29 2.13298 -0.00036 -0.00158 -0.00377 -0.00536 2.12762 A30 2.12147 -0.00016 -0.00178 -0.00277 -0.00456 2.11691 A31 2.02874 0.00052 0.00337 0.00654 0.00991 2.03865 A32 2.11744 -0.00020 -0.00188 -0.00309 -0.00497 2.11247 A33 2.13793 -0.00032 -0.00146 -0.00334 -0.00480 2.13313 A34 2.02780 0.00052 0.00333 0.00643 0.00976 2.03756 D1 -1.79457 0.00212 0.00518 0.05172 0.05689 -1.73768 D2 0.12859 0.00000 0.01148 0.03221 0.04362 0.17222 D3 0.87976 -0.00011 -0.00381 -0.02747 -0.03127 0.84849 D4 2.94607 -0.00008 -0.00389 -0.02564 -0.02954 2.91652 D5 -1.23939 -0.00041 -0.00421 -0.03047 -0.03472 -1.27411 D6 -1.07475 0.00018 -0.00840 -0.01957 -0.02803 -1.10278 D7 0.99155 0.00022 -0.00848 -0.01774 -0.02630 0.96525 D8 3.08928 -0.00011 -0.00880 -0.02257 -0.03148 3.05780 D9 -1.18303 0.00026 -0.00943 -0.02419 -0.03349 -1.21652 D10 0.88758 -0.00011 -0.01001 -0.03034 -0.04032 0.84726 D11 3.02469 -0.00020 -0.00866 -0.02814 -0.03675 2.98794 D12 1.08719 -0.00025 -0.00136 0.00124 -0.00027 1.08692 D13 -0.91124 0.00068 -0.00051 0.01081 0.01039 -0.90085 D14 3.10623 0.00002 -0.00407 -0.00415 -0.00838 3.09786 D15 -1.96995 -0.00034 0.00392 0.01165 0.01552 -1.95443 D16 2.31481 0.00059 0.00477 0.02122 0.02618 2.34099 D17 0.04910 -0.00008 0.00121 0.00627 0.00741 0.05651 D18 0.00915 -0.00034 0.00375 0.00423 0.00799 0.01713 D19 -3.09452 -0.00022 0.00084 0.00603 0.00694 -3.08758 D20 3.06256 -0.00020 -0.00174 -0.00618 -0.00791 3.05464 D21 -0.04111 -0.00007 -0.00465 -0.00439 -0.00896 -0.05007 D22 -1.19008 -0.00015 0.00046 -0.01911 -0.01849 -1.20858 D23 1.91984 -0.00010 -0.00152 -0.02313 -0.02452 1.89532 D24 0.80170 -0.00067 -0.00375 -0.03088 -0.03461 0.76709 D25 -2.37156 -0.00062 -0.00574 -0.03489 -0.04064 -2.41220 D26 3.07948 0.00012 0.00136 -0.01185 -0.01046 3.06902 D27 -0.09378 0.00016 -0.00063 -0.01586 -0.01649 -0.11027 D28 0.13188 0.00030 0.00517 0.03209 0.03725 0.16913 D29 -3.01810 0.00045 0.00624 0.04015 0.04636 -2.97175 D30 -2.97641 0.00025 0.00729 0.03637 0.04372 -2.93269 D31 0.15679 0.00041 0.00836 0.04444 0.05283 0.20962 D32 -3.11644 -0.00002 0.00049 0.00245 0.00297 -3.11347 D33 0.02752 0.00002 0.00083 0.00417 0.00502 0.03254 D34 -0.01129 0.00003 -0.00181 -0.00214 -0.00398 -0.01527 D35 3.13267 0.00008 -0.00147 -0.00043 -0.00193 3.13074 D36 1.08040 0.00007 -0.00084 -0.01830 -0.01925 1.06114 D37 -1.00212 0.00026 -0.00092 -0.01621 -0.01711 -1.01924 D38 3.07049 -0.00003 -0.00327 -0.02037 -0.02368 3.04682 D39 -2.05328 -0.00007 -0.00186 -0.02590 -0.02784 -2.08112 D40 2.14739 0.00011 -0.00194 -0.02381 -0.02570 2.12168 D41 -0.06318 -0.00018 -0.00429 -0.02796 -0.03227 -0.09545 D42 -3.12093 0.00009 0.00099 0.00318 0.00419 -3.11674 D43 0.02738 0.00010 0.00226 0.00397 0.00624 0.03363 D44 0.01134 0.00026 0.00219 0.01213 0.01430 0.02564 D45 -3.12353 0.00027 0.00346 0.01291 0.01636 -3.10717 D46 -1.09479 0.00023 -0.00282 0.00427 0.00163 -1.09317 D47 2.01022 0.00011 -0.00009 0.00247 0.00252 2.01273 D48 0.95533 -0.00054 -0.00361 -0.00538 -0.00898 0.94635 D49 -2.22284 -0.00066 -0.00089 -0.00718 -0.00809 -2.23093 D50 -3.13482 0.00026 -0.00201 0.00253 0.00059 -3.13423 D51 -0.02982 0.00013 0.00072 0.00073 0.00148 -0.02834 Item Value Threshold Converged? Maximum Force 0.002120 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.122835 0.001800 NO RMS Displacement 0.029941 0.001200 NO Predicted change in Energy=-2.292431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.412514 0.538602 -0.660398 2 8 0 -2.738701 0.124304 -0.132817 3 8 0 -0.534151 -0.828170 -1.147933 4 6 0 -0.445920 -0.355903 1.723006 5 6 0 -0.264871 0.853347 0.862938 6 6 0 1.137853 0.951450 0.302153 7 6 0 1.625283 -0.355610 -0.202169 8 6 0 0.494425 -1.366350 -0.230079 9 6 0 -0.065499 -1.510989 1.157847 10 1 0 -0.941106 -0.283130 2.685752 11 1 0 -0.613314 1.788418 1.304285 12 1 0 0.794101 -2.310963 -0.684038 13 1 0 -0.173784 -2.484434 1.624713 14 6 0 1.796286 2.117636 0.249818 15 1 0 2.792631 2.195678 -0.175398 16 1 0 1.355897 3.032051 0.637005 17 6 0 2.868351 -0.659958 -0.590038 18 1 0 3.111114 -1.649644 -0.966411 19 1 0 3.682863 0.057142 -0.539312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.486188 0.000000 3 O 1.696254 2.607241 0.000000 4 C 2.723061 2.988565 2.910861 0.000000 5 C 1.933055 2.764573 2.635074 1.494919 0.000000 6 C 2.757049 3.987610 2.839964 2.497265 1.513849 7 C 3.199656 4.390841 2.404358 2.827752 2.483689 8 C 2.729549 3.561546 1.479886 2.391609 2.588102 9 C 3.053079 3.389101 2.450000 1.341025 2.390984 10 H 3.477670 3.367742 3.893562 1.085074 2.252005 11 H 2.461857 3.058073 3.586945 2.191224 1.091127 12 H 3.604127 4.326090 2.044047 3.339726 3.677963 13 H 3.986844 4.058721 3.249714 2.148106 3.424818 14 C 3.690290 4.968490 4.007795 3.649133 2.494537 15 H 4.545808 5.906609 4.599670 4.539021 3.496901 16 H 3.945205 5.080684 4.653987 3.988004 2.724828 17 C 4.446044 5.680066 3.452038 4.053025 3.770718 18 H 5.034409 6.169449 3.741086 4.643191 4.583531 19 H 5.119505 6.434767 4.351713 4.726049 4.264370 6 7 8 9 10 6 C 0.000000 7 C 1.483353 0.000000 8 C 2.463629 1.516975 0.000000 9 C 2.871215 2.458310 1.503588 0.000000 10 H 3.395262 3.864155 3.425813 2.146816 0.000000 11 H 2.184346 3.446386 3.678848 3.347781 2.511417 12 H 3.425504 2.178639 1.090036 2.184356 4.298667 13 H 3.908305 3.332571 2.266466 1.085027 2.561313 14 C 1.340248 2.520016 3.750107 4.178239 4.380728 15 H 2.124723 2.805796 4.239432 4.866809 5.317092 16 H 2.118625 3.500433 4.565074 4.788617 4.523717 17 C 2.527304 1.337269 2.502815 3.519493 5.038330 18 H 3.502671 2.113358 2.733038 3.823947 5.623713 19 H 2.825761 2.125480 3.505437 4.403363 5.647824 11 12 13 14 15 11 H 0.000000 12 H 4.768561 0.000000 13 H 4.307334 2.509427 0.000000 14 C 2.650747 4.635618 5.191393 0.000000 15 H 3.735743 4.956072 5.826102 1.086094 0.000000 16 H 2.422741 5.532501 5.809225 1.086283 1.850330 17 C 4.658862 2.652767 4.181916 3.093494 2.886575 18 H 5.554070 2.426031 4.266304 4.171377 3.938735 19 H 4.985309 3.738157 5.100622 2.903021 2.344842 16 17 18 19 16 H 0.000000 17 C 4.174216 0.000000 18 H 5.250714 1.086310 0.000000 19 H 3.955828 1.086386 1.849981 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 16 0 -1.446116 0.487849 -0.742372 2 8 0 -2.782038 0.147135 -0.187409 3 8 0 -0.592867 -0.933143 -1.102962 4 6 0 -0.505785 -0.211391 1.715656 5 6 0 -0.298047 0.913640 0.753402 6 6 0 1.108340 0.935056 0.193619 7 6 0 1.571960 -0.420465 -0.191028 8 6 0 0.421682 -1.407899 -0.135822 9 6 0 -0.145964 -1.418872 1.256455 10 1 0 -1.002925 -0.044561 2.665606 11 1 0 -0.629746 1.890477 1.108821 12 1 0 0.704483 -2.394417 -0.503222 13 1 0 -0.274928 -2.345116 1.806658 14 6 0 1.789613 2.079270 0.042278 15 1 0 2.788820 2.100437 -0.382857 16 1 0 1.365777 3.032520 0.345080 17 6 0 2.810237 -0.781559 -0.543973 18 1 0 3.034977 -1.805037 -0.830424 19 1 0 3.638414 -0.078502 -0.552273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6824811 0.9522047 0.8442529 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 729.0845274467 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.16D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007831 0.001951 -0.000539 Ang= -0.93 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.177150368 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0066 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 16 -0.001715397 -0.002829618 -0.001472550 2 8 0.001544893 0.000936689 -0.000416723 3 8 -0.001142506 0.002431062 -0.000425566 4 6 -0.000226498 -0.000171576 -0.001063592 5 6 0.001064318 0.000402052 0.001436355 6 6 -0.000768177 -0.000617799 0.000674292 7 6 0.000305316 0.000596209 -0.000576087 8 6 -0.000143681 -0.000738204 0.001252846 9 6 0.000459701 0.000428621 0.000658345 10 1 0.000088233 -0.000151088 -0.000047737 11 1 0.000073296 -0.000155057 0.000381073 12 1 -0.000094162 -0.000340628 0.000089568 13 1 -0.000021510 0.000003560 -0.000199992 14 6 0.000056841 -0.000379933 -0.000487066 15 1 -0.000250707 0.000393286 -0.000189723 16 1 0.000467726 0.000019658 0.000032544 17 6 -0.000153015 0.000194592 0.000529823 18 1 0.000361107 0.000231690 -0.000072621 19 1 0.000094222 -0.000253518 -0.000103191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829618 RMS 0.000789700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788075 RMS 0.000391374 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.73D-04 DEPred=-2.29D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 9.7126D-01 5.5909D-01 Trust test= 1.19D+00 RLast= 1.86D-01 DXMaxT set to 5.78D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00537 0.01181 0.01286 0.01371 0.01749 Eigenvalues --- 0.01906 0.02086 0.02906 0.02938 0.02974 Eigenvalues --- 0.03024 0.04775 0.05215 0.05845 0.07429 Eigenvalues --- 0.08155 0.08502 0.10473 0.11665 0.13537 Eigenvalues --- 0.14833 0.15734 0.15995 0.16000 0.16010 Eigenvalues --- 0.16024 0.17147 0.17866 0.20519 0.22591 Eigenvalues --- 0.25007 0.25822 0.28134 0.28925 0.30054 Eigenvalues --- 0.31139 0.31995 0.32871 0.33291 0.33772 Eigenvalues --- 0.35539 0.35793 0.35824 0.35909 0.36001 Eigenvalues --- 0.36019 0.36360 0.53025 0.58026 0.58757 Eigenvalues --- 0.92480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.48524732D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27360 -0.27360 Iteration 1 RMS(Cart)= 0.01997153 RMS(Int)= 0.00014514 Iteration 2 RMS(Cart)= 0.00021019 RMS(Int)= 0.00003945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80849 -0.00179 0.00182 -0.00064 0.00118 2.80967 R2 3.20546 -0.00171 -0.00152 -0.00561 -0.00713 3.19832 R3 3.65294 0.00162 0.00432 0.01076 0.01509 3.66804 R4 2.79658 0.00126 0.00188 0.00526 0.00712 2.80370 R5 2.82499 -0.00033 -0.00145 -0.00203 -0.00346 2.82153 R6 2.53417 -0.00051 0.00099 -0.00105 -0.00004 2.53413 R7 2.05049 -0.00009 -0.00016 -0.00025 -0.00040 2.05009 R8 2.86076 -0.00039 -0.00135 -0.00067 -0.00203 2.85873 R9 2.06193 0.00000 0.00048 -0.00043 0.00005 2.06198 R10 2.80313 -0.00054 -0.00078 -0.00104 -0.00184 2.80129 R11 2.53270 0.00019 0.00041 0.00061 0.00102 2.53373 R12 2.86667 0.00046 -0.00083 0.00115 0.00032 2.86699 R13 2.52707 0.00014 0.00034 0.00040 0.00073 2.52781 R14 2.84137 -0.00023 -0.00142 -0.00145 -0.00287 2.83850 R15 2.05987 0.00023 0.00047 0.00008 0.00055 2.06042 R16 2.05040 -0.00009 -0.00015 -0.00011 -0.00026 2.05014 R17 2.05242 -0.00013 -0.00040 -0.00021 -0.00061 2.05181 R18 2.05278 -0.00016 -0.00049 -0.00027 -0.00077 2.05201 R19 2.05283 -0.00011 -0.00040 -0.00016 -0.00056 2.05227 R20 2.05297 -0.00010 -0.00040 -0.00018 -0.00058 2.05240 A1 1.91717 0.00031 -0.00021 0.00731 0.00713 1.92430 A2 1.87069 -0.00026 -0.00326 0.00166 -0.00158 1.86911 A3 1.62108 -0.00007 -0.00019 -0.00075 -0.00111 1.61998 A4 2.06539 0.00020 -0.00017 0.00067 0.00029 2.06568 A5 2.00416 0.00016 -0.00011 0.00130 0.00115 2.00531 A6 2.10771 0.00008 0.00108 0.00098 0.00206 2.10976 A7 2.16658 -0.00023 -0.00134 -0.00209 -0.00342 2.16316 A8 1.82324 0.00000 -0.00408 -0.00360 -0.00765 1.81559 A9 1.84289 -0.00031 -0.00164 -0.00374 -0.00540 1.83748 A10 1.84284 0.00018 -0.00096 0.00224 0.00133 1.84417 A11 1.95817 0.00009 0.00274 0.00294 0.00561 1.96379 A12 2.00626 -0.00003 0.00298 -0.00046 0.00247 2.00873 A13 1.97165 0.00005 -0.00013 0.00168 0.00151 1.97316 A14 1.95338 0.00025 0.00059 0.00158 0.00202 1.95540 A15 2.12477 0.00050 -0.00103 0.00138 0.00036 2.12513 A16 2.20434 -0.00075 0.00038 -0.00351 -0.00312 2.20122 A17 1.92665 -0.00026 0.00008 -0.00172 -0.00176 1.92490 A18 2.22007 -0.00043 -0.00011 -0.00133 -0.00141 2.21865 A19 2.13646 0.00069 0.00004 0.00305 0.00312 2.13958 A20 1.86214 -0.00026 -0.00250 -0.00236 -0.00486 1.85728 A21 1.92694 0.00016 0.00108 0.00356 0.00458 1.93153 A22 1.82134 0.00007 -0.00070 0.00048 -0.00018 1.82116 A23 1.90151 0.00006 -0.00083 -0.00161 -0.00245 1.89905 A24 1.96071 0.00011 0.00209 0.00171 0.00381 1.96453 A25 1.98607 -0.00014 0.00068 -0.00162 -0.00093 1.98515 A26 1.99523 -0.00008 0.00111 0.00009 0.00115 1.99637 A27 2.16895 0.00019 -0.00123 0.00012 -0.00110 2.16786 A28 2.11841 -0.00012 0.00014 -0.00041 -0.00026 2.11815 A29 2.12762 0.00021 -0.00147 0.00066 -0.00081 2.12681 A30 2.11691 0.00029 -0.00125 0.00094 -0.00031 2.11660 A31 2.03865 -0.00050 0.00271 -0.00158 0.00113 2.03978 A32 2.11247 0.00039 -0.00136 0.00165 0.00029 2.11276 A33 2.13313 0.00008 -0.00131 -0.00024 -0.00155 2.13158 A34 2.03756 -0.00047 0.00267 -0.00140 0.00127 2.03882 D1 -1.73768 0.00030 0.01557 0.00554 0.02111 -1.71656 D2 0.17222 0.00005 0.01194 0.00836 0.02025 0.19247 D3 0.84849 0.00034 -0.00856 0.00309 -0.00548 0.84301 D4 2.91652 0.00030 -0.00808 0.00310 -0.00499 2.91154 D5 -1.27411 0.00029 -0.00950 0.00430 -0.00522 -1.27933 D6 -1.10278 0.00009 -0.00767 -0.00470 -0.01238 -1.11516 D7 0.96525 0.00005 -0.00720 -0.00469 -0.01189 0.95336 D8 3.05780 0.00004 -0.00861 -0.00349 -0.01212 3.04568 D9 -1.21652 -0.00021 -0.00916 -0.00790 -0.01703 -1.23354 D10 0.84726 -0.00021 -0.01103 -0.00928 -0.02033 0.82693 D11 2.98794 -0.00025 -0.01005 -0.00900 -0.01906 2.96889 D12 1.08692 -0.00010 -0.00007 0.00312 0.00299 1.08991 D13 -0.90085 0.00023 0.00284 0.00817 0.01105 -0.88980 D14 3.09786 0.00011 -0.00229 0.00332 0.00098 3.09883 D15 -1.95443 -0.00019 0.00425 0.00129 0.00550 -1.94892 D16 2.34099 0.00014 0.00716 0.00634 0.01356 2.35455 D17 0.05651 0.00002 0.00203 0.00149 0.00349 0.06000 D18 0.01713 -0.00018 0.00219 -0.00517 -0.00299 0.01414 D19 -3.08758 -0.00001 0.00190 0.00091 0.00281 -3.08477 D20 3.05464 -0.00006 -0.00217 -0.00306 -0.00522 3.04942 D21 -0.05007 0.00010 -0.00245 0.00302 0.00058 -0.04949 D22 -1.20858 -0.00008 -0.00506 -0.00532 -0.01034 -1.21892 D23 1.89532 -0.00019 -0.00671 -0.02018 -0.02688 1.86844 D24 0.76709 -0.00022 -0.00947 -0.01027 -0.01975 0.74734 D25 -2.41220 -0.00032 -0.01112 -0.02513 -0.03629 -2.44849 D26 3.06902 -0.00014 -0.00286 -0.00662 -0.00946 3.05955 D27 -0.11027 -0.00024 -0.00451 -0.02147 -0.02600 -0.13627 D28 0.16913 0.00002 0.01019 0.00908 0.01926 0.18838 D29 -2.97175 0.00016 0.01268 0.01696 0.02962 -2.94213 D30 -2.93269 0.00009 0.01196 0.02462 0.03657 -2.89612 D31 0.20962 0.00023 0.01445 0.03250 0.04693 0.25655 D32 -3.11347 0.00034 0.00081 0.02069 0.02150 -3.09198 D33 0.03254 0.00023 0.00137 0.01595 0.01731 0.04985 D34 -0.01527 0.00025 -0.00109 0.00373 0.00264 -0.01263 D35 3.13074 0.00014 -0.00053 -0.00102 -0.00154 3.12920 D36 1.06114 0.00012 -0.00527 -0.00372 -0.00902 1.05213 D37 -1.01924 0.00005 -0.00468 -0.00576 -0.01042 -1.02966 D38 3.04682 0.00012 -0.00648 -0.00365 -0.01013 3.03669 D39 -2.08112 -0.00001 -0.00762 -0.01116 -0.01882 -2.09995 D40 2.12168 -0.00008 -0.00703 -0.01320 -0.02023 2.10145 D41 -0.09545 -0.00002 -0.00883 -0.01109 -0.01993 -0.11538 D42 -3.11674 -0.00003 0.00115 -0.00155 -0.00041 -3.11715 D43 0.03363 -0.00008 0.00171 -0.00289 -0.00118 0.03245 D44 0.02564 0.00013 0.00391 0.00721 0.01112 0.03677 D45 -3.10717 0.00008 0.00448 0.00587 0.01035 -3.09682 D46 -1.09317 0.00023 0.00044 0.00574 0.00623 -1.08694 D47 2.01273 0.00007 0.00069 -0.00013 0.00059 2.01332 D48 0.94635 0.00004 -0.00246 0.00397 0.00151 0.94787 D49 -2.23093 -0.00011 -0.00221 -0.00190 -0.00413 -2.23506 D50 -3.13423 0.00012 0.00016 0.00374 0.00391 -3.13032 D51 -0.02834 -0.00004 0.00040 -0.00213 -0.00173 -0.03006 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.098995 0.001800 NO RMS Displacement 0.019955 0.001200 NO Predicted change in Energy=-7.183414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.415844 0.547000 -0.648414 2 8 0 -2.738115 0.124803 -0.115536 3 8 0 -0.530563 -0.803146 -1.156223 4 6 0 -0.443645 -0.363872 1.723693 5 6 0 -0.256667 0.852490 0.878226 6 6 0 1.139892 0.950553 0.305086 7 6 0 1.627496 -0.355711 -0.198271 8 6 0 0.492177 -1.361305 -0.237694 9 6 0 -0.066996 -1.514921 1.147924 10 1 0 -0.941987 -0.302319 2.685352 11 1 0 -0.600727 1.785528 1.327316 12 1 0 0.784624 -2.304428 -0.700086 13 1 0 -0.183058 -2.492039 1.604820 14 6 0 1.789119 2.120904 0.224475 15 1 0 2.773002 2.200495 -0.227784 16 1 0 1.351247 3.036216 0.611258 17 6 0 2.876191 -0.664108 -0.565665 18 1 0 3.121022 -1.652382 -0.943558 19 1 0 3.691772 0.049717 -0.495997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.486812 0.000000 3 O 1.692479 2.611016 0.000000 4 C 2.720615 2.980965 2.914521 0.000000 5 C 1.941042 2.770320 2.637258 1.493088 0.000000 6 C 2.757499 3.987194 2.828657 2.499549 1.512773 7 C 3.206155 4.392755 2.403141 2.825533 2.483680 8 C 2.729626 3.557839 1.483655 2.391165 2.589774 9 C 3.049219 3.379335 2.455731 1.341003 2.390261 10 H 3.472733 3.354621 3.895869 1.084860 2.251433 11 H 2.470197 3.067287 3.588052 2.191280 1.091155 12 H 3.602134 4.318860 2.047346 3.339028 3.679876 13 H 3.979018 4.041758 3.255224 2.147355 3.423337 14 C 3.675717 4.959422 3.979613 3.661557 2.494295 15 H 4.522987 5.890119 4.560417 4.553138 3.495608 16 H 3.929346 5.072222 4.626651 4.002468 2.724944 17 C 4.460403 5.687304 3.460356 4.043837 3.768248 18 H 5.050499 6.178470 3.755063 4.634796 4.582801 19 H 5.134030 6.441571 4.357911 4.711662 4.257124 6 7 8 9 10 6 C 0.000000 7 C 1.482380 0.000000 8 C 2.461469 1.517143 0.000000 9 C 2.871500 2.455058 1.502068 0.000000 10 H 3.401407 3.862690 3.423810 2.144691 0.000000 11 H 2.184466 3.446345 3.680523 3.348136 2.513926 12 H 3.425125 2.181685 1.090327 2.182595 4.295441 13 H 3.910364 3.330637 2.264809 1.084889 2.557029 14 C 1.340790 2.517629 3.744521 4.185349 4.403051 15 H 2.124466 2.801293 4.229502 4.874677 5.343368 16 H 2.118586 3.498116 4.560363 4.797111 4.550451 17 C 2.525881 1.337658 2.505429 3.510359 5.027772 18 H 3.501322 2.113629 2.737480 3.815318 5.612459 19 H 2.822292 2.124676 3.506439 4.390775 5.631752 11 12 13 14 15 11 H 0.000000 12 H 4.770460 0.000000 13 H 4.306859 2.506830 0.000000 14 C 2.653319 4.631132 5.203276 0.000000 15 H 3.737992 4.946822 5.840943 1.085771 0.000000 16 H 2.426348 5.528396 5.822617 1.085878 1.850354 17 C 4.655433 2.661460 4.172690 3.092303 2.886307 18 H 5.552252 2.437867 4.256313 4.168447 3.934223 19 H 4.976249 3.746353 5.088051 2.903271 2.354129 16 17 18 19 16 H 0.000000 17 C 4.171691 0.000000 18 H 5.247143 1.086016 0.000000 19 H 3.952626 1.086081 1.850191 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 16 0 -1.449915 0.499217 -0.730272 2 8 0 -2.782094 0.137749 -0.177779 3 8 0 -0.582946 -0.898082 -1.130779 4 6 0 -0.507457 -0.249383 1.709629 5 6 0 -0.295806 0.898425 0.778473 6 6 0 1.105764 0.932572 0.210214 7 6 0 1.575781 -0.414534 -0.192075 8 6 0 0.424922 -1.402749 -0.166027 9 6 0 -0.145453 -1.445342 1.222881 10 1 0 -1.010888 -0.109559 2.660381 11 1 0 -0.627877 1.867164 1.155159 12 1 0 0.705312 -2.381731 -0.555627 13 1 0 -0.279921 -2.384277 1.749478 14 6 0 1.773983 2.083706 0.048687 15 1 0 2.761872 2.114671 -0.400773 16 1 0 1.348230 3.031624 0.363833 17 6 0 2.821745 -0.768280 -0.526388 18 1 0 3.053269 -1.785333 -0.828760 19 1 0 3.648090 -0.063871 -0.503236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6866593 0.9524609 0.8439916 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 729.1477159641 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008425 0.000494 -0.001572 Ang= -0.98 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.177242784 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0066 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 16 -0.001999676 -0.001278013 -0.000765162 2 8 0.002255367 0.000636955 -0.000769416 3 8 -0.000933739 0.001161560 0.000606844 4 6 0.000109547 -0.000287649 -0.000449888 5 6 0.000433584 0.000304625 0.000704347 6 6 -0.000741962 0.000223029 0.000215505 7 6 0.000712906 -0.000080348 -0.000367248 8 6 0.000413226 -0.000556826 0.000200722 9 6 -0.000277866 0.000217609 0.000515578 10 1 0.000087614 0.000079280 0.000116121 11 1 -0.000002036 -0.000267674 0.000260184 12 1 -0.000004284 0.000009508 0.000037690 13 1 0.000025051 -0.000095364 -0.000201287 14 6 -0.000241038 -0.000919751 -0.000381279 15 1 0.000019547 0.000384112 -0.000014701 16 1 0.000364839 0.000311786 0.000065178 17 6 -0.000915022 0.000281822 0.000435173 18 1 0.000436769 0.000039365 -0.000112299 19 1 0.000257173 -0.000164028 -0.000096061 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255367 RMS 0.000610392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462431 RMS 0.000329882 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.24D-05 DEPred=-7.18D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 9.7126D-01 3.5672D-01 Trust test= 1.29D+00 RLast= 1.19D-01 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00438 0.01187 0.01285 0.01347 0.01780 Eigenvalues --- 0.02032 0.02069 0.02850 0.02954 0.02975 Eigenvalues --- 0.02998 0.04793 0.05211 0.05824 0.07460 Eigenvalues --- 0.08097 0.08400 0.10677 0.11728 0.13594 Eigenvalues --- 0.15272 0.15768 0.15994 0.16000 0.16017 Eigenvalues --- 0.16024 0.16605 0.17768 0.20468 0.22299 Eigenvalues --- 0.24949 0.25087 0.27997 0.28846 0.30211 Eigenvalues --- 0.31215 0.31840 0.32855 0.32951 0.33406 Eigenvalues --- 0.35551 0.35798 0.35849 0.35890 0.35975 Eigenvalues --- 0.36004 0.36408 0.52592 0.58111 0.58957 Eigenvalues --- 0.93126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.88291528D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42399 -0.45829 0.03430 Iteration 1 RMS(Cart)= 0.01245320 RMS(Int)= 0.00005008 Iteration 2 RMS(Cart)= 0.00007524 RMS(Int)= 0.00001122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80967 -0.00246 0.00027 -0.00241 -0.00214 2.80752 R2 3.19832 -0.00103 -0.00283 -0.00261 -0.00545 3.19287 R3 3.66804 0.00089 0.00586 0.00369 0.00955 3.67758 R4 2.80370 0.00045 0.00278 0.00101 0.00379 2.80749 R5 2.82153 0.00002 -0.00129 0.00007 -0.00121 2.82031 R6 2.53413 -0.00021 -0.00014 0.00017 0.00004 2.53416 R7 2.05009 0.00007 -0.00015 0.00029 0.00014 2.05023 R8 2.85873 -0.00022 -0.00069 -0.00115 -0.00185 2.85688 R9 2.06198 -0.00012 -0.00004 -0.00026 -0.00029 2.06169 R10 2.80129 0.00003 -0.00068 0.00061 -0.00007 2.80122 R11 2.53373 -0.00011 0.00038 -0.00024 0.00015 2.53387 R12 2.86699 0.00010 0.00024 0.00022 0.00047 2.86745 R13 2.52781 -0.00030 0.00027 -0.00071 -0.00044 2.52737 R14 2.83850 0.00013 -0.00104 0.00000 -0.00103 2.83747 R15 2.06042 -0.00003 0.00018 -0.00014 0.00004 2.06046 R16 2.05014 0.00000 -0.00009 0.00000 -0.00009 2.05005 R17 2.05181 0.00005 -0.00021 0.00018 -0.00003 2.05178 R18 2.05201 0.00014 -0.00026 0.00050 0.00023 2.05224 R19 2.05227 0.00010 -0.00019 0.00034 0.00016 2.05243 R20 2.05240 0.00008 -0.00019 0.00025 0.00005 2.05245 A1 1.92430 -0.00013 0.00305 -0.00194 0.00112 1.92543 A2 1.86911 -0.00021 -0.00026 -0.00118 -0.00144 1.86767 A3 1.61998 -0.00022 -0.00044 -0.00098 -0.00144 1.61853 A4 2.06568 0.00048 0.00015 0.00285 0.00297 2.06865 A5 2.00531 0.00009 0.00050 0.00115 0.00163 2.00694 A6 2.10976 -0.00011 0.00074 -0.00124 -0.00049 2.10927 A7 2.16316 0.00002 -0.00128 0.00008 -0.00119 2.16197 A8 1.81559 0.00016 -0.00273 0.00083 -0.00189 1.81370 A9 1.83748 -0.00031 -0.00209 -0.00423 -0.00631 1.83117 A10 1.84417 0.00011 0.00068 0.00153 0.00221 1.84638 A11 1.96379 0.00005 0.00204 0.00110 0.00310 1.96689 A12 2.00873 -0.00012 0.00068 -0.00121 -0.00054 2.00819 A13 1.97316 0.00011 0.00066 0.00156 0.00223 1.97539 A14 1.95540 0.00018 0.00078 0.00049 0.00121 1.95661 A15 2.12513 0.00041 0.00028 0.00146 0.00173 2.12686 A16 2.20122 -0.00060 -0.00137 -0.00196 -0.00334 2.19789 A17 1.92490 -0.00023 -0.00075 -0.00027 -0.00105 1.92385 A18 2.21865 -0.00018 -0.00059 -0.00073 -0.00132 2.21734 A19 2.13958 0.00041 0.00132 0.00099 0.00231 2.14189 A20 1.85728 -0.00021 -0.00175 -0.00069 -0.00243 1.85485 A21 1.93153 -0.00009 0.00181 -0.00199 -0.00019 1.93134 A22 1.82116 0.00015 0.00001 0.00011 0.00012 1.82128 A23 1.89905 0.00018 -0.00094 0.00022 -0.00074 1.89832 A24 1.96453 0.00000 0.00135 0.00088 0.00224 1.96677 A25 1.98515 -0.00005 -0.00048 0.00124 0.00077 1.98592 A26 1.99637 -0.00008 0.00035 -0.00016 0.00018 1.99655 A27 2.16786 0.00026 -0.00031 0.00146 0.00116 2.16901 A28 2.11815 -0.00018 -0.00013 -0.00120 -0.00132 2.11683 A29 2.12681 0.00021 -0.00016 0.00093 0.00076 2.12757 A30 2.11660 0.00034 0.00002 0.00189 0.00191 2.11851 A31 2.03978 -0.00055 0.00014 -0.00282 -0.00268 2.03710 A32 2.11276 0.00039 0.00029 0.00209 0.00238 2.11514 A33 2.13158 0.00012 -0.00049 0.00043 -0.00006 2.13152 A34 2.03882 -0.00051 0.00020 -0.00253 -0.00232 2.03650 D1 -1.71656 0.00015 0.00700 0.00122 0.00822 -1.70834 D2 0.19247 -0.00019 0.00709 -0.00081 0.00627 0.19874 D3 0.84301 -0.00002 -0.00125 -0.00047 -0.00172 0.84129 D4 2.91154 -0.00003 -0.00110 -0.00069 -0.00179 2.90974 D5 -1.27933 -0.00001 -0.00102 -0.00020 -0.00123 -1.28056 D6 -1.11516 0.00023 -0.00429 0.00214 -0.00215 -1.11732 D7 0.95336 0.00021 -0.00414 0.00192 -0.00222 0.95114 D8 3.04568 0.00024 -0.00406 0.00241 -0.00166 3.04403 D9 -1.23354 0.00000 -0.00607 0.00171 -0.00435 -1.23789 D10 0.82693 0.00004 -0.00724 0.00050 -0.00675 0.82018 D11 2.96889 0.00002 -0.00682 0.00097 -0.00585 2.96304 D12 1.08991 -0.00018 0.00128 -0.00373 -0.00245 1.08745 D13 -0.88980 0.00008 0.00433 0.00027 0.00461 -0.88519 D14 3.09883 -0.00001 0.00070 -0.00195 -0.00124 3.09759 D15 -1.94892 -0.00018 0.00180 -0.00368 -0.00189 -1.95081 D16 2.35455 0.00008 0.00485 0.00031 0.00517 2.35973 D17 0.06000 0.00000 0.00123 -0.00191 -0.00068 0.05932 D18 0.01414 0.00007 -0.00154 0.00428 0.00274 0.01688 D19 -3.08477 0.00010 0.00095 0.00150 0.00245 -3.08232 D20 3.04942 0.00005 -0.00194 0.00415 0.00221 3.05163 D21 -0.04949 0.00009 0.00055 0.00137 0.00192 -0.04758 D22 -1.21892 -0.00016 -0.00375 -0.00615 -0.00990 -1.22882 D23 1.86844 -0.00016 -0.01055 -0.00642 -0.01699 1.85145 D24 0.74734 -0.00012 -0.00719 -0.00704 -0.01424 0.73310 D25 -2.44849 -0.00012 -0.01399 -0.00731 -0.02133 -2.46982 D26 3.05955 -0.00015 -0.00365 -0.00625 -0.00989 3.04966 D27 -0.13627 -0.00016 -0.01046 -0.00651 -0.01698 -0.15325 D28 0.18838 -0.00001 0.00689 0.00729 0.01418 0.20256 D29 -2.94213 0.00004 0.01097 0.00822 0.01918 -2.92295 D30 -2.89612 -0.00004 0.01400 0.00743 0.02142 -2.87470 D31 0.25655 0.00000 0.01808 0.00837 0.02643 0.28297 D32 -3.09198 0.00005 0.00901 -0.00022 0.00878 -3.08320 D33 0.04985 0.00012 0.00717 0.00447 0.01163 0.06148 D34 -0.01263 0.00008 0.00126 -0.00042 0.00084 -0.01179 D35 3.12920 0.00015 -0.00059 0.00426 0.00369 3.13289 D36 1.05213 -0.00006 -0.00316 -0.00579 -0.00895 1.04318 D37 -1.02966 0.00006 -0.00383 -0.00318 -0.00700 -1.03666 D38 3.03669 -0.00001 -0.00348 -0.00563 -0.00910 3.02759 D39 -2.09995 -0.00011 -0.00703 -0.00669 -0.01373 -2.11367 D40 2.10145 0.00002 -0.00769 -0.00407 -0.01177 2.08968 D41 -0.11538 -0.00005 -0.00734 -0.00652 -0.01387 -0.12926 D42 -3.11715 0.00000 -0.00032 0.00091 0.00058 -3.11657 D43 0.03245 -0.00002 -0.00072 0.00096 0.00023 0.03268 D44 0.03677 0.00006 0.00423 0.00196 0.00619 0.04296 D45 -3.09682 0.00004 0.00383 0.00201 0.00584 -3.09098 D46 -1.08694 0.00015 0.00259 -0.00189 0.00069 -1.08624 D47 2.01332 0.00013 0.00016 0.00088 0.00104 2.01436 D48 0.94787 -0.00005 0.00095 -0.00373 -0.00279 0.94508 D49 -2.23506 -0.00008 -0.00147 -0.00096 -0.00244 -2.23750 D50 -3.13032 0.00005 0.00164 -0.00146 0.00017 -3.13015 D51 -0.03006 0.00003 -0.00078 0.00130 0.00052 -0.02955 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.060143 0.001800 NO RMS Displacement 0.012457 0.001200 NO Predicted change in Energy=-2.692382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.416565 0.554038 -0.643110 2 8 0 -2.736030 0.127868 -0.109604 3 8 0 -0.530403 -0.789137 -1.158212 4 6 0 -0.441144 -0.369581 1.724870 5 6 0 -0.252638 0.851625 0.887902 6 6 0 1.138954 0.950472 0.305476 7 6 0 1.628065 -0.356076 -0.195563 8 6 0 0.490623 -1.359344 -0.241937 9 6 0 -0.069592 -1.518740 1.142015 10 1 0 -0.937782 -0.312930 2.687793 11 1 0 -0.594309 1.781862 1.344192 12 1 0 0.778925 -2.300599 -0.710740 13 1 0 -0.189570 -2.498623 1.591808 14 6 0 1.783371 2.122192 0.206882 15 1 0 2.760540 2.202118 -0.259610 16 1 0 1.350904 3.039821 0.594603 17 6 0 2.879973 -0.665610 -0.549992 18 1 0 3.129683 -1.652555 -0.928403 19 1 0 3.695937 0.046675 -0.469446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485678 0.000000 3 O 1.689595 2.608690 0.000000 4 C 2.722472 2.979807 2.914817 0.000000 5 C 1.946094 2.772377 2.637391 1.492446 0.000000 6 C 2.754570 3.983023 2.820528 2.500786 1.511794 7 C 3.209109 4.391687 2.402752 2.823097 2.483845 8 C 2.731179 3.555362 1.485662 2.390848 2.591787 9 C 3.049167 3.374576 2.456768 1.341021 2.390965 10 H 3.475023 3.354613 3.896727 1.084933 2.250604 11 H 2.476495 3.071838 3.588334 2.190225 1.091000 12 H 3.601903 4.314363 2.049169 3.339101 3.681888 13 H 3.977326 4.034565 3.255936 2.147979 3.423978 14 C 3.663494 4.949998 3.961423 3.669018 2.494687 15 H 4.506822 5.876844 4.537114 4.560985 3.495692 16 H 3.920450 5.067386 4.612222 4.014095 2.728657 17 C 4.467264 5.688852 3.466389 4.036391 3.766005 18 H 5.061504 6.184410 3.767564 4.629977 4.583665 19 H 5.140550 6.442536 4.362904 4.701460 4.252244 6 7 8 9 10 6 C 0.000000 7 C 1.482342 0.000000 8 C 2.460741 1.517390 0.000000 9 C 2.873568 2.454168 1.501523 0.000000 10 H 3.403594 3.859945 3.423250 2.144100 0.000000 11 H 2.185026 3.446820 3.682398 3.348161 2.512248 12 H 3.425169 2.183487 1.090347 2.182655 4.295106 13 H 3.913551 3.330015 2.263458 1.084840 2.557001 14 C 1.340866 2.515531 3.740820 4.190983 4.414682 15 H 2.124966 2.798385 4.223369 4.880470 5.356327 16 H 2.119881 3.497613 4.559883 4.806032 4.567326 17 C 2.524815 1.337424 2.507022 3.505802 5.018255 18 H 3.501601 2.114892 2.742599 3.813122 5.604975 19 H 2.820552 2.124456 3.507518 4.384807 5.618614 11 12 13 14 15 11 H 0.000000 12 H 4.772317 0.000000 13 H 4.306701 2.505778 0.000000 14 C 2.657567 4.627313 5.211761 0.000000 15 H 3.742166 4.940119 5.850458 1.085754 0.000000 16 H 2.434789 5.527311 5.834538 1.086000 1.848919 17 C 4.652815 2.667102 4.167654 3.089860 2.884865 18 H 5.552299 2.448143 4.252615 4.165351 3.929638 19 H 4.970550 3.751916 5.081778 2.902258 2.359011 16 17 18 19 16 H 0.000000 17 C 4.168736 0.000000 18 H 5.244234 1.086099 0.000000 19 H 3.948456 1.086109 1.848963 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 16 0 -1.451551 0.508918 -0.721764 2 8 0 -2.780341 0.133318 -0.173603 3 8 0 -0.579366 -0.874671 -1.145679 4 6 0 -0.505586 -0.278576 1.706580 5 6 0 -0.294989 0.885984 0.797271 6 6 0 1.101981 0.930975 0.221102 7 6 0 1.577539 -0.410170 -0.194249 8 6 0 0.427398 -1.399920 -0.187696 9 6 0 -0.144914 -1.466225 1.198895 10 1 0 -1.008430 -0.156138 2.660119 11 1 0 -0.627734 1.846934 1.192411 12 1 0 0.706727 -2.371966 -0.595074 13 1 0 -0.281008 -2.414782 1.707418 14 6 0 1.762418 2.086099 0.055470 15 1 0 2.743919 2.124624 -0.407167 16 1 0 1.339219 3.031368 0.382221 17 6 0 2.827822 -0.756861 -0.518747 18 1 0 3.067308 -1.768421 -0.833396 19 1 0 3.652454 -0.051332 -0.475801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6880876 0.9533243 0.8442251 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 729.2672449674 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.23D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006419 0.000094 -0.001054 Ang= -0.75 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.177277264 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0066 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 16 -0.001044787 -0.000500398 0.000035917 2 8 0.001117735 0.000285507 -0.000633723 3 8 -0.000509400 0.000246947 0.000351371 4 6 0.000022466 -0.000207498 -0.000217754 5 6 0.000274087 0.000069582 0.000261833 6 6 -0.000257091 0.000364262 0.000181399 7 6 0.000340670 -0.000268994 -0.000214606 8 6 0.000271092 0.000016026 -0.000156500 9 6 -0.000127376 0.000129216 0.000348677 10 1 0.000010448 0.000086024 0.000044624 11 1 -0.000016738 -0.000130891 0.000070041 12 1 0.000020231 0.000106595 0.000028594 13 1 0.000011412 -0.000054765 -0.000061726 14 6 -0.000082843 -0.000549901 -0.000052920 15 1 0.000045096 0.000160775 -0.000037504 16 1 0.000099619 0.000182648 -0.000009864 17 6 -0.000509965 0.000131758 0.000147943 18 1 0.000189739 -0.000024758 -0.000040270 19 1 0.000145605 -0.000042133 -0.000045530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117735 RMS 0.000304260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301764 RMS 0.000164773 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.45D-05 DEPred=-2.69D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 9.7126D-01 2.0786D-01 Trust test= 1.28D+00 RLast= 6.93D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00471 0.01186 0.01266 0.01298 0.01777 Eigenvalues --- 0.01995 0.02066 0.02829 0.02958 0.02975 Eigenvalues --- 0.03005 0.04714 0.05209 0.05914 0.07454 Eigenvalues --- 0.08009 0.08399 0.10662 0.11694 0.13218 Eigenvalues --- 0.14675 0.15684 0.15797 0.15996 0.16000 Eigenvalues --- 0.16025 0.16279 0.18330 0.20214 0.21389 Eigenvalues --- 0.24331 0.25078 0.28036 0.28803 0.30365 Eigenvalues --- 0.31143 0.31255 0.32832 0.33124 0.33473 Eigenvalues --- 0.35551 0.35804 0.35855 0.35935 0.35992 Eigenvalues --- 0.36028 0.36387 0.52545 0.58109 0.58913 Eigenvalues --- 0.84842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.02428036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44323 -0.47365 -0.09314 0.12356 Iteration 1 RMS(Cart)= 0.00291598 RMS(Int)= 0.00002197 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00002131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80752 -0.00130 -0.00181 -0.00044 -0.00225 2.80527 R2 3.19287 -0.00041 -0.00151 -0.00076 -0.00228 3.19059 R3 3.67758 0.00040 0.00182 0.00168 0.00350 3.68108 R4 2.80749 0.00010 0.00062 0.00013 0.00075 2.80824 R5 2.82031 -0.00001 0.00022 -0.00043 -0.00022 2.82009 R6 2.53416 -0.00016 -0.00043 0.00010 -0.00034 2.53382 R7 2.05023 0.00004 0.00014 0.00001 0.00016 2.05038 R8 2.85688 -0.00003 -0.00015 -0.00040 -0.00054 2.85634 R9 2.06169 -0.00008 -0.00035 0.00012 -0.00023 2.06146 R10 2.80122 0.00014 0.00038 0.00034 0.00073 2.80195 R11 2.53387 -0.00014 -0.00015 -0.00018 -0.00034 2.53353 R12 2.86745 -0.00009 0.00057 -0.00074 -0.00017 2.86728 R13 2.52737 -0.00019 -0.00037 -0.00017 -0.00054 2.52683 R14 2.83747 0.00018 0.00027 0.00010 0.00037 2.83784 R15 2.06046 -0.00010 -0.00021 -0.00007 -0.00028 2.06018 R16 2.05005 0.00002 0.00003 0.00000 0.00004 2.05009 R17 2.05178 0.00007 0.00019 0.00002 0.00021 2.05198 R18 2.05224 0.00011 0.00035 0.00004 0.00039 2.05264 R19 2.05243 0.00008 0.00027 0.00001 0.00028 2.05271 R20 2.05245 0.00008 0.00022 0.00004 0.00026 2.05271 A1 1.92543 -0.00013 0.00038 -0.00172 -0.00136 1.92407 A2 1.86767 0.00021 0.00088 0.00086 0.00173 1.86939 A3 1.61853 -0.00011 -0.00052 0.00006 -0.00037 1.61817 A4 2.06865 0.00021 0.00139 0.00039 0.00188 2.07053 A5 2.00694 0.00005 0.00074 0.00012 0.00087 2.00781 A6 2.10927 -0.00011 -0.00077 -0.00027 -0.00104 2.10823 A7 2.16197 0.00006 0.00018 0.00024 0.00042 2.16238 A8 1.81370 0.00005 0.00123 -0.00042 0.00080 1.81450 A9 1.83117 -0.00010 -0.00189 -0.00094 -0.00282 1.82835 A10 1.84638 0.00003 0.00137 -0.00050 0.00084 1.84722 A11 1.96689 0.00004 -0.00004 0.00094 0.00095 1.96784 A12 2.00819 -0.00007 -0.00166 0.00050 -0.00113 2.00706 A13 1.97539 0.00004 0.00100 0.00008 0.00111 1.97650 A14 1.95661 0.00001 0.00021 0.00000 0.00028 1.95689 A15 2.12686 0.00025 0.00122 0.00028 0.00147 2.12834 A16 2.19789 -0.00026 -0.00156 -0.00037 -0.00196 2.19593 A17 1.92385 -0.00009 -0.00045 0.00020 -0.00018 1.92367 A18 2.21734 -0.00003 -0.00049 -0.00002 -0.00053 2.21680 A19 2.14189 0.00012 0.00091 -0.00020 0.00069 2.14258 A20 1.85485 -0.00002 0.00020 0.00014 0.00034 1.85519 A21 1.93134 -0.00005 -0.00071 -0.00026 -0.00094 1.93040 A22 1.82128 0.00004 0.00037 -0.00048 -0.00013 1.82115 A23 1.89832 0.00008 0.00012 0.00025 0.00038 1.89869 A24 1.96677 -0.00007 -0.00007 0.00002 -0.00005 1.96672 A25 1.98592 0.00001 0.00006 0.00029 0.00034 1.98626 A26 1.99655 -0.00006 -0.00046 0.00000 -0.00043 1.99612 A27 2.16901 0.00011 0.00110 -0.00002 0.00107 2.17009 A28 2.11683 -0.00005 -0.00064 -0.00006 -0.00071 2.11612 A29 2.12757 0.00009 0.00103 -0.00023 0.00080 2.12837 A30 2.11851 0.00014 0.00142 0.00002 0.00144 2.11995 A31 2.03710 -0.00022 -0.00245 0.00021 -0.00224 2.03486 A32 2.11514 0.00015 0.00166 -0.00008 0.00159 2.11673 A33 2.13152 0.00007 0.00061 -0.00008 0.00053 2.13206 A34 2.03650 -0.00022 -0.00227 0.00015 -0.00212 2.03438 D1 -1.70834 -0.00025 -0.00403 -0.00301 -0.00705 -1.71539 D2 0.19874 -0.00010 -0.00323 -0.00237 -0.00558 0.19316 D3 0.84129 -0.00007 0.00327 -0.00053 0.00274 0.84402 D4 2.90974 -0.00004 0.00301 -0.00007 0.00294 2.91268 D5 -1.28056 -0.00002 0.00390 -0.00066 0.00325 -1.27731 D6 -1.11732 0.00007 0.00289 0.00111 0.00400 -1.11331 D7 0.95114 0.00010 0.00263 0.00158 0.00420 0.95535 D8 3.04403 0.00011 0.00352 0.00098 0.00451 3.04854 D9 -1.23789 -0.00002 0.00273 0.00172 0.00443 -1.23346 D10 0.82018 0.00004 0.00261 0.00196 0.00458 0.82476 D11 2.96304 0.00004 0.00253 0.00187 0.00440 2.96743 D12 1.08745 -0.00004 -0.00115 0.00158 0.00046 1.08792 D13 -0.88519 0.00002 0.00042 0.00250 0.00290 -0.88229 D14 3.09759 -0.00001 0.00045 0.00095 0.00143 3.09902 D15 -1.95081 -0.00005 -0.00292 0.00077 -0.00214 -1.95295 D16 2.35973 0.00002 -0.00135 0.00170 0.00030 2.36003 D17 0.05932 -0.00002 -0.00132 0.00014 -0.00117 0.05815 D18 0.01688 0.00000 0.00032 -0.00276 -0.00244 0.01444 D19 -3.08232 0.00003 0.00014 -0.00068 -0.00054 -3.08286 D20 3.05163 0.00000 0.00212 -0.00196 0.00015 3.05178 D21 -0.04758 0.00003 0.00194 0.00012 0.00205 -0.04553 D22 -1.22882 -0.00003 -0.00179 0.00034 -0.00147 -1.23029 D23 1.85145 -0.00005 -0.00368 -0.00110 -0.00481 1.84664 D24 0.73310 -0.00001 -0.00143 -0.00026 -0.00169 0.73141 D25 -2.46982 -0.00003 -0.00333 -0.00169 -0.00502 -2.47484 D26 3.04966 -0.00003 -0.00280 0.00146 -0.00135 3.04832 D27 -0.15325 -0.00005 -0.00470 0.00003 -0.00468 -0.15793 D28 0.20256 -0.00002 0.00110 -0.00092 0.00019 0.20275 D29 -2.92295 -0.00001 0.00187 -0.00022 0.00166 -2.92128 D30 -2.87470 -0.00002 0.00298 0.00056 0.00353 -2.87117 D31 0.28297 -0.00001 0.00376 0.00125 0.00500 0.28798 D32 -3.08320 0.00004 0.00287 0.00102 0.00389 -3.07931 D33 0.06148 0.00001 0.00401 -0.00119 0.00281 0.06429 D34 -0.01179 0.00003 0.00078 -0.00060 0.00019 -0.01160 D35 3.13289 0.00000 0.00192 -0.00282 -0.00089 3.13200 D36 1.04318 -0.00001 -0.00131 0.00078 -0.00052 1.04266 D37 -1.03666 0.00002 -0.00067 0.00088 0.00020 -1.03645 D38 3.02759 0.00000 -0.00080 0.00029 -0.00050 3.02709 D39 -2.11367 -0.00002 -0.00207 0.00012 -0.00193 -2.11560 D40 2.08968 0.00001 -0.00143 0.00023 -0.00121 2.08847 D41 -0.12926 -0.00001 -0.00156 -0.00036 -0.00192 -0.13117 D42 -3.11657 -0.00001 -0.00025 -0.00024 -0.00048 -3.11705 D43 0.03268 -0.00001 -0.00063 0.00024 -0.00039 0.03229 D44 0.04296 0.00000 0.00064 0.00053 0.00117 0.04413 D45 -3.09098 0.00000 0.00025 0.00101 0.00127 -3.08971 D46 -1.08624 0.00004 -0.00008 0.00112 0.00101 -1.08523 D47 2.01436 0.00002 0.00013 -0.00089 -0.00077 2.01359 D48 0.94508 0.00004 -0.00017 0.00129 0.00111 0.94619 D49 -2.23750 0.00001 0.00004 -0.00072 -0.00067 -2.23817 D50 -3.13015 0.00002 -0.00012 0.00173 0.00160 -3.12855 D51 -0.02955 0.00000 0.00010 -0.00028 -0.00018 -0.02973 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.012898 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-6.305189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.414704 0.556335 -0.644101 2 8 0 -2.736176 0.133286 -0.116429 3 8 0 -0.532149 -0.788998 -1.155799 4 6 0 -0.441739 -0.371540 1.725882 5 6 0 -0.252262 0.850796 0.890992 6 6 0 1.138477 0.950162 0.307358 7 6 0 1.627827 -0.356217 -0.195035 8 6 0 0.490627 -1.359637 -0.241103 9 6 0 -0.069070 -1.520183 1.143139 10 1 0 -0.938144 -0.314889 2.689020 11 1 0 -0.594145 1.779731 1.349484 12 1 0 0.778620 -2.300215 -0.711112 13 1 0 -0.188894 -2.500798 1.591421 14 6 0 1.782559 2.121490 0.204445 15 1 0 2.757799 2.201511 -0.266302 16 1 0 1.352671 3.040828 0.591566 17 6 0 2.879832 -0.664771 -0.548903 18 1 0 3.131941 -1.650941 -0.928166 19 1 0 3.695873 0.047527 -0.467434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.484486 0.000000 3 O 1.688389 2.605500 0.000000 4 C 2.724782 2.985532 2.913165 0.000000 5 C 1.947945 2.774806 2.637540 1.492330 0.000000 6 C 2.753018 3.982439 2.820726 2.501238 1.511508 7 C 3.208022 4.392074 2.403302 2.823696 2.484163 8 C 2.731967 3.557614 1.486058 2.390538 2.592207 9 C 3.052358 3.381409 2.456459 1.340840 2.391376 10 H 3.477908 3.362191 3.895157 1.085017 2.249924 11 H 2.478789 3.073757 3.588684 2.189263 1.090880 12 H 3.602089 4.316175 2.049303 3.338863 3.682163 13 H 3.980733 4.042746 3.255042 2.148429 3.424587 14 C 3.659540 4.947210 3.959682 3.671168 2.495297 15 H 4.501013 5.872289 4.534105 4.563599 3.496316 16 H 3.918920 5.066924 4.612309 4.018810 2.731612 17 C 4.465781 5.688890 3.467761 4.036516 3.765667 18 H 5.062089 6.186856 3.770984 4.631634 4.584851 19 H 5.138881 6.442190 4.364607 4.701712 4.251863 6 7 8 9 10 6 C 0.000000 7 C 1.482729 0.000000 8 C 2.460832 1.517300 0.000000 9 C 2.873901 2.454585 1.501720 0.000000 10 H 3.403678 3.860529 3.423230 2.144241 0.000000 11 H 2.185450 3.447458 3.682707 3.347793 2.510005 12 H 3.425161 2.183259 1.090200 2.182951 4.295311 13 H 3.914058 3.330334 2.263214 1.084859 2.558182 14 C 1.340688 2.514470 3.739767 4.191833 4.417158 15 H 2.125362 2.797121 4.221668 4.881467 5.359682 16 H 2.120740 3.497766 4.560762 4.809200 4.572524 17 C 2.524580 1.337140 2.507166 3.505818 5.018316 18 H 3.502307 2.115692 2.744714 3.814954 5.606662 19 H 2.820519 2.124624 3.507840 4.384799 5.618600 11 12 13 14 15 11 H 0.000000 12 H 4.772473 0.000000 13 H 4.306471 2.505588 0.000000 14 C 2.660194 4.625756 5.213049 0.000000 15 H 3.744888 4.937666 5.851994 1.085863 0.000000 16 H 2.440265 5.527499 5.838300 1.086208 1.847911 17 C 4.652738 2.667598 4.167620 3.087846 2.882764 18 H 5.553460 2.450876 4.254236 4.163517 3.926758 19 H 4.970511 3.752551 5.081758 2.900607 2.357983 16 17 18 19 16 H 0.000000 17 C 4.167056 0.000000 18 H 5.242908 1.086246 0.000000 19 H 3.946129 1.086246 1.847995 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 16 0 -1.450999 0.511556 -0.719525 2 8 0 -2.780784 0.135264 -0.177516 3 8 0 -0.581305 -0.871412 -1.145774 4 6 0 -0.504400 -0.287780 1.707293 5 6 0 -0.294993 0.881548 0.804039 6 6 0 1.100547 0.930668 0.225496 7 6 0 1.577478 -0.408334 -0.196522 8 6 0 0.428699 -1.399539 -0.192178 9 6 0 -0.141740 -1.472661 1.195054 10 1 0 -1.006259 -0.169363 2.661954 11 1 0 -0.628696 1.839512 1.205247 12 1 0 0.708452 -2.369173 -0.604588 13 1 0 -0.276134 -2.424032 1.698790 14 6 0 1.759213 2.086493 0.059155 15 1 0 2.738337 2.127677 -0.408518 16 1 0 1.337856 3.031732 0.389050 17 6 0 2.827954 -0.751421 -0.522936 18 1 0 3.070700 -1.760864 -0.842357 19 1 0 3.651901 -0.045053 -0.477275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6869310 0.9534077 0.8443581 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 729.2610555234 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.24D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001839 -0.000184 -0.000337 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.177285432 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0066 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 16 -0.000142346 -0.000017984 -0.000021436 2 8 0.000092791 -0.000004362 -0.000108518 3 8 -0.000128729 -0.000085624 0.000095695 4 6 0.000070041 0.000076270 -0.000007285 5 6 0.000177689 -0.000081353 0.000198414 6 6 -0.000102743 0.000097604 -0.000045789 7 6 -0.000022552 -0.000125204 0.000065192 8 6 0.000163442 0.000157143 -0.000057166 9 6 -0.000108938 -0.000050588 -0.000068879 10 1 -0.000015637 0.000015382 -0.000006531 11 1 -0.000009646 0.000003548 -0.000034695 12 1 0.000007945 0.000025513 -0.000005546 13 1 -0.000012509 -0.000002208 0.000005990 14 6 0.000010595 0.000025949 -0.000011311 15 1 0.000008585 -0.000015522 0.000009783 16 1 -0.000010361 -0.000004363 0.000014063 17 6 0.000034814 -0.000012446 -0.000019021 18 1 -0.000016471 -0.000006204 -0.000000798 19 1 0.000004031 0.000004450 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198414 RMS 0.000070811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135475 RMS 0.000032308 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.17D-06 DEPred=-6.31D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 9.7126D-01 6.5856D-02 Trust test= 1.30D+00 RLast= 2.20D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00451 0.01180 0.01186 0.01308 0.01782 Eigenvalues --- 0.01966 0.02109 0.02814 0.02967 0.02977 Eigenvalues --- 0.03034 0.04755 0.05211 0.05983 0.07377 Eigenvalues --- 0.07728 0.08245 0.10729 0.11702 0.13045 Eigenvalues --- 0.14929 0.15463 0.15804 0.15996 0.16001 Eigenvalues --- 0.16041 0.16154 0.18054 0.20029 0.21885 Eigenvalues --- 0.24537 0.25123 0.28064 0.28805 0.30045 Eigenvalues --- 0.31049 0.31487 0.32869 0.33251 0.33360 Eigenvalues --- 0.35550 0.35801 0.35846 0.35927 0.36001 Eigenvalues --- 0.36126 0.36234 0.53055 0.58050 0.58890 Eigenvalues --- 0.82465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.05926738D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07906 -0.02264 -0.10017 0.04949 -0.00574 Iteration 1 RMS(Cart)= 0.00060814 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80527 -0.00012 -0.00031 -0.00004 -0.00035 2.80492 R2 3.19059 -0.00005 -0.00021 -0.00023 -0.00044 3.19016 R3 3.68108 0.00014 0.00025 0.00109 0.00133 3.68242 R4 2.80824 -0.00002 0.00000 0.00010 0.00010 2.80834 R5 2.82009 -0.00008 0.00004 -0.00031 -0.00027 2.81982 R6 2.53382 0.00002 0.00000 0.00000 0.00000 2.53382 R7 2.05038 0.00000 0.00003 -0.00002 0.00001 2.05040 R8 2.85634 -0.00004 -0.00009 -0.00022 -0.00031 2.85603 R9 2.06146 -0.00001 -0.00003 -0.00002 -0.00004 2.06142 R10 2.80195 0.00008 0.00012 0.00007 0.00019 2.80214 R11 2.53353 0.00001 -0.00005 0.00005 0.00000 2.53353 R12 2.86728 -0.00007 -0.00002 -0.00019 -0.00021 2.86707 R13 2.52683 0.00003 -0.00009 0.00011 0.00002 2.52685 R14 2.83784 0.00000 0.00007 -0.00010 -0.00003 2.83781 R15 2.06018 -0.00002 -0.00003 -0.00002 -0.00006 2.06012 R16 2.05009 0.00001 0.00001 0.00001 0.00001 2.05010 R17 2.05198 0.00000 0.00003 -0.00002 0.00001 2.05199 R18 2.05264 0.00001 0.00007 -0.00004 0.00003 2.05267 R19 2.05271 0.00000 0.00005 -0.00003 0.00002 2.05272 R20 2.05271 0.00001 0.00004 -0.00001 0.00003 2.05273 A1 1.92407 -0.00003 -0.00036 -0.00014 -0.00050 1.92356 A2 1.86939 0.00008 0.00006 0.00060 0.00066 1.87005 A3 1.61817 -0.00003 -0.00007 -0.00001 -0.00008 1.61809 A4 2.07053 0.00003 0.00030 -0.00011 0.00019 2.07072 A5 2.00781 0.00000 0.00011 0.00002 0.00012 2.00794 A6 2.10823 -0.00002 -0.00018 -0.00006 -0.00024 2.10799 A7 2.16238 0.00001 0.00009 -0.00006 0.00002 2.16240 A8 1.81450 -0.00003 0.00021 -0.00016 0.00005 1.81455 A9 1.82835 0.00000 -0.00038 -0.00028 -0.00066 1.82769 A10 1.84722 0.00000 0.00011 -0.00028 -0.00016 1.84706 A11 1.96784 0.00004 0.00006 0.00036 0.00042 1.96826 A12 2.00706 0.00000 -0.00017 0.00028 0.00011 2.00717 A13 1.97650 -0.00001 0.00014 -0.00006 0.00009 1.97659 A14 1.95689 -0.00002 0.00001 -0.00016 -0.00015 1.95674 A15 2.12834 0.00001 0.00018 0.00009 0.00027 2.12861 A16 2.19593 0.00001 -0.00020 0.00009 -0.00010 2.19583 A17 1.92367 -0.00001 0.00001 -0.00005 -0.00005 1.92362 A18 2.21680 0.00004 -0.00006 0.00011 0.00006 2.21686 A19 2.14258 -0.00003 0.00005 -0.00005 0.00000 2.14257 A20 1.85519 0.00005 0.00005 0.00065 0.00069 1.85589 A21 1.93040 -0.00005 -0.00026 -0.00050 -0.00076 1.92964 A22 1.82115 -0.00001 -0.00001 -0.00013 -0.00014 1.82100 A23 1.89869 0.00002 0.00008 0.00025 0.00033 1.89903 A24 1.96672 -0.00002 0.00000 -0.00012 -0.00012 1.96660 A25 1.98626 0.00001 0.00013 -0.00013 -0.00001 1.98626 A26 1.99612 -0.00001 -0.00005 -0.00011 -0.00016 1.99596 A27 2.17009 0.00000 0.00017 -0.00006 0.00011 2.17020 A28 2.11612 0.00001 -0.00012 0.00017 0.00006 2.11617 A29 2.12837 -0.00001 0.00011 -0.00009 0.00003 2.12840 A30 2.11995 -0.00001 0.00021 -0.00014 0.00007 2.12003 A31 2.03486 0.00002 -0.00032 0.00022 -0.00010 2.03476 A32 2.11673 -0.00002 0.00022 -0.00021 0.00001 2.11674 A33 2.13206 0.00001 0.00008 0.00005 0.00013 2.13218 A34 2.03438 0.00001 -0.00030 0.00016 -0.00014 2.03424 D1 -1.71539 -0.00010 -0.00069 -0.00112 -0.00181 -1.71720 D2 0.19316 -0.00002 -0.00072 -0.00050 -0.00122 0.19194 D3 0.84402 -0.00004 0.00018 0.00012 0.00030 0.84432 D4 2.91268 -0.00001 0.00018 0.00034 0.00051 2.91320 D5 -1.27731 -0.00003 0.00022 0.00001 0.00022 -1.27708 D6 -1.11331 -0.00001 0.00058 0.00017 0.00075 -1.11257 D7 0.95535 0.00002 0.00058 0.00039 0.00096 0.95631 D8 3.04854 0.00000 0.00061 0.00006 0.00067 3.04921 D9 -1.23346 0.00001 0.00066 0.00048 0.00114 -1.23232 D10 0.82476 0.00004 0.00064 0.00089 0.00154 0.82630 D11 2.96743 0.00001 0.00064 0.00038 0.00103 2.96846 D12 1.08792 0.00000 -0.00023 -0.00057 -0.00080 1.08711 D13 -0.88229 -0.00001 0.00007 -0.00031 -0.00025 -0.88254 D14 3.09902 -0.00003 -0.00005 -0.00087 -0.00092 3.09810 D15 -1.95295 0.00001 -0.00043 0.00062 0.00019 -1.95276 D16 2.36003 0.00001 -0.00013 0.00087 0.00075 2.36078 D17 0.05815 -0.00001 -0.00024 0.00032 0.00008 0.05823 D18 0.01444 0.00003 0.00014 0.00090 0.00104 0.01548 D19 -3.08286 0.00000 0.00001 0.00070 0.00071 -3.08215 D20 3.05178 0.00001 0.00032 -0.00033 -0.00001 3.05177 D21 -0.04553 -0.00002 0.00019 -0.00053 -0.00033 -0.04586 D22 -1.23029 0.00000 -0.00033 -0.00058 -0.00091 -1.23120 D23 1.84664 0.00001 -0.00030 -0.00033 -0.00063 1.84601 D24 0.73141 -0.00002 -0.00027 -0.00076 -0.00103 0.73039 D25 -2.47484 0.00000 -0.00025 -0.00051 -0.00075 -2.47559 D26 3.04832 0.00001 -0.00031 -0.00005 -0.00036 3.04796 D27 -0.15793 0.00002 -0.00029 0.00020 -0.00009 -0.15802 D28 0.20275 0.00003 0.00019 0.00094 0.00113 0.20388 D29 -2.92128 0.00001 0.00018 0.00051 0.00070 -2.92059 D30 -2.87117 0.00001 0.00014 0.00068 0.00082 -2.87035 D31 0.28798 -0.00001 0.00014 0.00025 0.00039 0.28837 D32 -3.07931 -0.00002 -0.00012 -0.00006 -0.00018 -3.07949 D33 0.06429 0.00000 0.00015 0.00015 0.00030 0.06459 D34 -0.01160 0.00000 -0.00008 0.00021 0.00013 -0.01147 D35 3.13200 0.00002 0.00019 0.00043 0.00062 3.13262 D36 1.04266 -0.00002 -0.00026 -0.00049 -0.00075 1.04191 D37 -1.03645 0.00000 -0.00002 -0.00039 -0.00041 -1.03687 D38 3.02709 -0.00001 -0.00025 -0.00033 -0.00058 3.02651 D39 -2.11560 0.00000 -0.00026 -0.00008 -0.00034 -2.11595 D40 2.08847 0.00002 -0.00002 0.00002 0.00000 2.08847 D41 -0.13117 0.00000 -0.00025 0.00008 -0.00017 -0.13134 D42 -3.11705 0.00001 0.00004 0.00037 0.00041 -3.11664 D43 0.03229 0.00001 0.00007 0.00013 0.00020 0.03249 D44 0.04413 -0.00001 0.00004 -0.00011 -0.00007 0.04406 D45 -3.08971 -0.00001 0.00007 -0.00035 -0.00028 -3.08999 D46 -1.08523 -0.00007 -0.00014 -0.00136 -0.00150 -1.08673 D47 2.01359 -0.00004 -0.00001 -0.00117 -0.00119 2.01241 D48 0.94619 -0.00002 -0.00019 -0.00071 -0.00090 0.94530 D49 -2.23817 0.00001 -0.00006 -0.00053 -0.00058 -2.23875 D50 -3.12855 -0.00002 -0.00003 -0.00076 -0.00079 -3.12934 D51 -0.02973 0.00001 0.00010 -0.00058 -0.00048 -0.03020 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002320 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-5.697301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.414553 0.556512 -0.644024 2 8 0 -2.736344 0.133648 -0.117525 3 8 0 -0.532703 -0.789182 -1.155228 4 6 0 -0.441212 -0.371842 1.726244 5 6 0 -0.251786 0.850622 0.891787 6 6 0 1.138424 0.950374 0.307379 7 6 0 1.627959 -0.356183 -0.194660 8 6 0 0.490779 -1.359446 -0.241003 9 6 0 -0.069410 -1.520493 1.142964 10 1 0 -0.937845 -0.315259 2.689275 11 1 0 -0.593789 1.779439 1.350375 12 1 0 0.778824 -2.299840 -0.711276 13 1 0 -0.189925 -2.501284 1.590692 14 6 0 1.782291 2.121752 0.203698 15 1 0 2.757307 2.201750 -0.267529 16 1 0 1.352707 3.041164 0.591025 17 6 0 2.879992 -0.664776 -0.548439 18 1 0 3.132102 -1.650931 -0.927765 19 1 0 3.696125 0.047450 -0.467064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.484300 0.000000 3 O 1.688159 2.604702 0.000000 4 C 2.725326 2.987078 2.912976 0.000000 5 C 1.948651 2.775930 2.637829 1.492186 0.000000 6 C 2.752814 3.982638 2.820982 2.501337 1.511346 7 C 3.208086 4.392382 2.403880 2.823400 2.483986 8 C 2.731961 3.557934 1.486111 2.390404 2.592106 9 C 3.052325 3.381945 2.455839 1.340840 2.391347 10 H 3.478234 3.363664 3.894733 1.085023 2.249649 11 H 2.479280 3.074719 3.588815 2.189193 1.090858 12 H 3.601968 4.316343 2.049217 3.338738 3.682035 13 H 3.980425 4.042910 3.254054 2.148498 3.424554 14 C 3.659019 4.947100 3.959724 3.671529 2.495337 15 H 4.500330 5.871945 4.534076 4.563883 3.496312 16 H 3.918746 5.067152 4.612561 4.019388 2.731910 17 C 4.465848 5.689147 3.468452 4.036136 3.765463 18 H 5.062152 6.187072 3.771624 4.631242 4.584673 19 H 5.139016 6.442535 4.365376 4.701485 4.251771 6 7 8 9 10 6 C 0.000000 7 C 1.482828 0.000000 8 C 2.460779 1.517189 0.000000 9 C 2.874413 2.454774 1.501703 0.000000 10 H 3.403844 3.860325 3.423130 2.144259 0.000000 11 H 2.185350 3.447344 3.682577 3.347767 2.509739 12 H 3.425035 2.183054 1.090169 2.182909 4.295261 13 H 3.914760 3.330712 2.263241 1.084866 2.558315 14 C 1.340687 2.514492 3.739586 4.192490 4.417721 15 H 2.125381 2.797098 4.221371 4.882101 5.360240 16 H 2.120796 3.497861 4.560763 4.809966 4.573277 17 C 2.524716 1.337152 2.507075 3.506005 5.018051 18 H 3.502444 2.115717 2.744666 3.815050 5.606377 19 H 2.820792 2.124720 3.507806 4.385190 5.618515 11 12 13 14 15 11 H 0.000000 12 H 4.772315 0.000000 13 H 4.306443 2.505616 0.000000 14 C 2.660415 4.625430 5.214006 0.000000 15 H 3.745105 4.937167 5.853007 1.085868 0.000000 16 H 2.440781 5.527356 5.839331 1.086224 1.847873 17 C 4.652616 2.667369 4.168098 3.087944 2.882868 18 H 5.553343 2.450687 4.254597 4.163572 3.926771 19 H 4.970537 3.752340 5.082499 2.900933 2.358432 16 17 18 19 16 H 0.000000 17 C 4.167130 0.000000 18 H 5.242969 1.086255 0.000000 19 H 3.946325 1.086260 1.847935 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 16 0 -1.450965 0.512123 -0.718976 2 8 0 -2.780980 0.135694 -0.178136 3 8 0 -0.582091 -0.870960 -1.145611 4 6 0 -0.503617 -0.289021 1.707566 5 6 0 -0.294381 0.880946 0.805335 6 6 0 1.100545 0.930688 0.225790 7 6 0 1.577551 -0.408257 -0.196668 8 6 0 0.428770 -1.399292 -0.192956 9 6 0 -0.141937 -1.473662 1.194082 10 1 0 -1.005544 -0.171180 2.662268 11 1 0 -0.628114 1.838589 1.207221 12 1 0 0.708485 -2.368543 -0.606212 13 1 0 -0.276964 -2.425503 1.696777 14 6 0 1.759005 2.086594 0.059196 15 1 0 2.737832 2.127957 -0.409096 16 1 0 1.338033 3.031748 0.389877 17 6 0 2.827991 -0.751234 -0.523384 18 1 0 3.070658 -1.760498 -0.843457 19 1 0 3.652056 -0.044992 -0.477564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6867611 0.9533951 0.8442963 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 729.2516554303 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.24D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 -0.000061 0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.177286127 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0066 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 16 0.000005182 0.000061684 -0.000032134 2 8 -0.000047616 -0.000036308 -0.000007979 3 8 -0.000009884 -0.000085922 0.000014071 4 6 -0.000023882 0.000080837 0.000003221 5 6 0.000104187 -0.000035211 0.000132638 6 6 -0.000006810 0.000010580 -0.000018725 7 6 -0.000055897 -0.000017910 0.000000132 8 6 0.000052894 0.000052596 -0.000029645 9 6 0.000008417 -0.000054070 -0.000035758 10 1 -0.000015502 0.000001336 -0.000002835 11 1 -0.000010071 0.000015158 -0.000024603 12 1 0.000010679 0.000003931 -0.000012255 13 1 -0.000009136 0.000007185 0.000008765 14 6 0.000019825 0.000047811 0.000012532 15 1 0.000001160 -0.000023631 0.000001678 16 1 -0.000022534 -0.000014119 0.000000370 17 6 0.000036016 -0.000012239 -0.000028827 18 1 -0.000024248 -0.000007885 0.000006072 19 1 -0.000012779 0.000006178 0.000013284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132638 RMS 0.000036705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063940 RMS 0.000017431 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -6.95D-07 DEPred=-5.70D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.84D-03 DXMaxT set to 5.78D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00456 0.01020 0.01187 0.01312 0.01792 Eigenvalues --- 0.02059 0.02235 0.02794 0.02970 0.03022 Eigenvalues --- 0.03082 0.04466 0.05219 0.05443 0.07024 Eigenvalues --- 0.07519 0.08239 0.10644 0.11700 0.13077 Eigenvalues --- 0.14784 0.15567 0.15842 0.15980 0.15999 Eigenvalues --- 0.16007 0.16080 0.17423 0.20058 0.21889 Eigenvalues --- 0.24644 0.24952 0.28037 0.28781 0.29842 Eigenvalues --- 0.31093 0.31596 0.32877 0.32960 0.33360 Eigenvalues --- 0.35551 0.35790 0.35833 0.35881 0.35973 Eigenvalues --- 0.36006 0.36279 0.53268 0.58075 0.58920 Eigenvalues --- 0.85277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.81304255D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41787 -0.36663 -0.12550 0.09682 -0.02256 Iteration 1 RMS(Cart)= 0.00043035 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80492 0.00005 -0.00008 0.00004 -0.00003 2.80489 R2 3.19016 0.00003 -0.00005 0.00005 0.00000 3.19015 R3 3.68242 0.00006 0.00037 0.00057 0.00094 3.68335 R4 2.80834 -0.00002 -0.00004 0.00000 -0.00004 2.80830 R5 2.81982 -0.00004 -0.00011 -0.00014 -0.00025 2.81957 R6 2.53382 0.00006 -0.00002 0.00015 0.00013 2.53395 R7 2.05040 0.00000 -0.00001 0.00003 0.00002 2.05042 R8 2.85603 -0.00001 -0.00006 -0.00008 -0.00015 2.85588 R9 2.06142 0.00001 -0.00001 0.00000 0.00000 2.06142 R10 2.80214 0.00003 0.00008 -0.00001 0.00007 2.80221 R11 2.53353 0.00001 -0.00001 0.00002 0.00002 2.53355 R12 2.86707 -0.00004 -0.00012 -0.00010 -0.00023 2.86684 R13 2.52685 0.00000 0.00003 -0.00002 0.00002 2.52687 R14 2.83781 0.00001 0.00002 0.00006 0.00007 2.83788 R15 2.06012 0.00000 -0.00003 0.00003 0.00000 2.06012 R16 2.05010 0.00000 0.00001 -0.00001 0.00000 2.05010 R17 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R18 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R19 2.05272 0.00000 0.00000 0.00001 0.00001 2.05273 R20 2.05273 0.00000 0.00001 -0.00001 -0.00001 2.05273 A1 1.92356 -0.00002 -0.00020 -0.00028 -0.00048 1.92308 A2 1.87005 0.00003 0.00044 -0.00009 0.00035 1.87040 A3 1.61809 0.00000 0.00003 0.00004 0.00007 1.61815 A4 2.07072 0.00000 -0.00004 0.00005 0.00000 2.07072 A5 2.00794 0.00000 0.00000 0.00002 0.00002 2.00795 A6 2.10799 0.00000 -0.00007 0.00001 -0.00006 2.10792 A7 2.16240 0.00000 0.00004 -0.00003 0.00001 2.16242 A8 1.81455 -0.00002 0.00003 -0.00016 -0.00014 1.81441 A9 1.82769 -0.00001 -0.00007 -0.00026 -0.00033 1.82736 A10 1.84706 0.00000 -0.00016 -0.00014 -0.00030 1.84676 A11 1.96826 0.00002 0.00012 0.00022 0.00034 1.96860 A12 2.00717 0.00000 0.00008 0.00016 0.00024 2.00742 A13 1.97659 0.00000 -0.00004 0.00008 0.00004 1.97663 A14 1.95674 -0.00001 -0.00009 0.00004 -0.00006 1.95669 A15 2.12861 -0.00001 0.00007 -0.00006 0.00001 2.12861 A16 2.19583 0.00002 0.00003 0.00002 0.00005 2.19588 A17 1.92362 0.00002 0.00001 0.00014 0.00015 1.92377 A18 2.21686 0.00002 0.00006 0.00000 0.00006 2.21692 A19 2.14257 -0.00004 -0.00007 -0.00015 -0.00021 2.14236 A20 1.85589 0.00001 0.00038 -0.00007 0.00031 1.85620 A21 1.92964 -0.00001 -0.00025 -0.00016 -0.00041 1.92923 A22 1.82100 -0.00001 -0.00008 0.00000 -0.00008 1.82092 A23 1.89903 0.00000 0.00016 0.00012 0.00027 1.89930 A24 1.96660 0.00000 -0.00013 -0.00004 -0.00017 1.96643 A25 1.98626 0.00001 -0.00006 0.00013 0.00007 1.98632 A26 1.99596 0.00000 -0.00007 0.00007 0.00000 1.99596 A27 2.17020 -0.00001 -0.00001 -0.00010 -0.00011 2.17009 A28 2.11617 0.00001 0.00008 0.00001 0.00009 2.11627 A29 2.12840 -0.00001 -0.00002 -0.00007 -0.00009 2.12831 A30 2.12003 -0.00002 -0.00004 -0.00007 -0.00012 2.11991 A31 2.03476 0.00003 0.00007 0.00014 0.00021 2.03497 A32 2.11674 -0.00002 -0.00008 -0.00008 -0.00017 2.11657 A33 2.13218 -0.00001 0.00005 -0.00006 -0.00001 2.13217 A34 2.03424 0.00003 0.00003 0.00014 0.00017 2.03441 D1 -1.71720 -0.00004 -0.00125 -0.00024 -0.00149 -1.71870 D2 0.19194 -0.00001 -0.00081 -0.00037 -0.00118 0.19076 D3 0.84432 -0.00002 0.00027 -0.00014 0.00013 0.84446 D4 2.91320 -0.00001 0.00039 -0.00007 0.00031 2.91351 D5 -1.27708 -0.00002 0.00023 -0.00017 0.00006 -1.27702 D6 -1.11257 -0.00001 0.00040 0.00016 0.00056 -1.11201 D7 0.95631 0.00000 0.00051 0.00022 0.00074 0.95705 D8 3.04921 0.00000 0.00036 0.00013 0.00049 3.04970 D9 -1.23232 0.00001 0.00064 0.00031 0.00095 -1.23137 D10 0.82630 0.00001 0.00092 0.00032 0.00124 0.82754 D11 2.96846 0.00001 0.00066 0.00039 0.00105 2.96951 D12 1.08711 0.00001 -0.00006 0.00014 0.00008 1.08719 D13 -0.88254 0.00002 -0.00005 0.00044 0.00039 -0.88215 D14 3.09810 0.00000 -0.00019 -0.00005 -0.00025 3.09786 D15 -1.95276 0.00000 0.00023 0.00020 0.00043 -1.95233 D16 2.36078 0.00001 0.00025 0.00049 0.00074 2.36152 D17 0.05823 -0.00001 0.00010 0.00000 0.00011 0.05834 D18 0.01548 -0.00001 0.00004 -0.00029 -0.00025 0.01523 D19 -3.08215 -0.00001 0.00015 0.00008 0.00023 -3.08192 D20 3.05177 -0.00001 -0.00028 -0.00035 -0.00063 3.05115 D21 -0.04586 -0.00001 -0.00016 0.00002 -0.00014 -0.04600 D22 -1.23120 0.00001 0.00005 0.00013 0.00018 -1.23102 D23 1.84601 0.00001 0.00015 0.00005 0.00019 1.84621 D24 0.73039 -0.00001 0.00010 -0.00011 -0.00001 0.73037 D25 -2.47559 0.00000 0.00019 -0.00019 0.00000 -2.47559 D26 3.04796 0.00002 0.00030 0.00041 0.00071 3.04867 D27 -0.15802 0.00002 0.00040 0.00033 0.00073 -0.15729 D28 0.20388 0.00001 -0.00014 -0.00018 -0.00032 0.20356 D29 -2.92059 0.00001 -0.00038 0.00018 -0.00020 -2.92079 D30 -2.87035 0.00001 -0.00024 -0.00009 -0.00033 -2.87068 D31 0.28837 0.00001 -0.00048 0.00027 -0.00022 0.28815 D32 -3.07949 0.00000 -0.00004 -0.00009 -0.00013 -3.07962 D33 0.06459 -0.00001 -0.00020 0.00007 -0.00013 0.06446 D34 -0.01147 0.00000 0.00006 -0.00018 -0.00012 -0.01158 D35 3.13262 -0.00001 -0.00010 -0.00002 -0.00011 3.13250 D36 1.04191 0.00001 0.00012 0.00022 0.00034 1.04225 D37 -1.03687 0.00001 0.00012 0.00039 0.00051 -1.03635 D38 3.02651 0.00000 0.00018 0.00016 0.00034 3.02685 D39 -2.11595 0.00001 0.00035 -0.00011 0.00024 -2.11571 D40 2.08847 0.00001 0.00036 0.00005 0.00041 2.08888 D41 -0.13134 0.00000 0.00041 -0.00018 0.00023 -0.13110 D42 -3.11664 0.00000 0.00009 -0.00024 -0.00014 -3.11679 D43 0.03249 0.00001 0.00002 0.00020 0.00022 0.03271 D44 0.04406 0.00000 -0.00018 0.00016 -0.00002 0.04404 D45 -3.08999 0.00001 -0.00025 0.00059 0.00034 -3.08965 D46 -1.08673 -0.00002 -0.00049 -0.00002 -0.00050 -1.08723 D47 2.01241 -0.00002 -0.00060 -0.00038 -0.00097 2.01143 D48 0.94530 -0.00001 -0.00008 -0.00013 -0.00020 0.94510 D49 -2.23875 -0.00001 -0.00019 -0.00048 -0.00067 -2.23942 D50 -3.12934 -0.00001 -0.00017 0.00001 -0.00016 -3.12950 D51 -0.03020 0.00000 -0.00029 -0.00035 -0.00063 -0.03083 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.745410D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6882 -DE/DX = 0.0 ! ! R3 R(1,5) 1.9487 -DE/DX = 0.0001 ! ! R4 R(3,8) 1.4861 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4922 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3408 -DE/DX = 0.0001 ! ! R7 R(4,10) 1.085 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5113 -DE/DX = 0.0 ! ! R9 R(5,11) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4828 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3407 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5172 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3372 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5017 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0902 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0849 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0862 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0863 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2121 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.1461 -DE/DX = 0.0 ! ! A3 A(3,1,5) 92.7095 -DE/DX = 0.0 ! ! A4 A(1,3,8) 118.6433 -DE/DX = 0.0 ! ! A5 A(5,4,9) 115.0463 -DE/DX = 0.0 ! ! A6 A(5,4,10) 120.7789 -DE/DX = 0.0 ! ! A7 A(9,4,10) 123.8966 -DE/DX = 0.0 ! ! A8 A(1,5,4) 103.9659 -DE/DX = 0.0 ! ! A9 A(1,5,6) 104.7191 -DE/DX = 0.0 ! ! A10 A(1,5,11) 105.8286 -DE/DX = 0.0 ! ! A11 A(4,5,6) 112.773 -DE/DX = 0.0 ! ! A12 A(4,5,11) 115.0026 -DE/DX = 0.0 ! ! A13 A(6,5,11) 113.2503 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.1132 -DE/DX = 0.0 ! ! A15 A(5,6,14) 121.9602 -DE/DX = 0.0 ! ! A16 A(7,6,14) 125.8115 -DE/DX = 0.0 ! ! A17 A(6,7,8) 110.2154 -DE/DX = 0.0 ! ! A18 A(6,7,17) 127.0166 -DE/DX = 0.0 ! ! A19 A(8,7,17) 122.7604 -DE/DX = 0.0 ! ! A20 A(3,8,7) 106.3345 -DE/DX = 0.0 ! ! A21 A(3,8,9) 110.5603 -DE/DX = 0.0 ! ! A22 A(3,8,12) 104.3358 -DE/DX = 0.0 ! ! A23 A(7,8,9) 108.8061 -DE/DX = 0.0 ! ! A24 A(7,8,12) 112.6779 -DE/DX = 0.0 ! ! A25 A(9,8,12) 113.8041 -DE/DX = 0.0 ! ! A26 A(4,9,8) 114.3603 -DE/DX = 0.0 ! ! A27 A(4,9,13) 124.3432 -DE/DX = 0.0 ! ! A28 A(8,9,13) 121.2478 -DE/DX = 0.0 ! ! A29 A(6,14,15) 121.9482 -DE/DX = 0.0 ! ! A30 A(6,14,16) 121.4685 -DE/DX = 0.0 ! ! A31 A(15,14,16) 116.5831 -DE/DX = 0.0 ! ! A32 A(7,17,18) 121.2803 -DE/DX = 0.0 ! ! A33 A(7,17,19) 122.165 -DE/DX = 0.0 ! ! A34 A(18,17,19) 116.5534 -DE/DX = 0.0 ! ! D1 D(2,1,3,8) -98.3885 -DE/DX = 0.0 ! ! D2 D(5,1,3,8) 10.9975 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 48.3761 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 166.9139 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -73.1715 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -63.7454 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 54.7924 -DE/DX = 0.0 ! ! D8 D(3,1,5,11) 174.7069 -DE/DX = 0.0 ! ! D9 D(1,3,8,7) -70.6069 -DE/DX = 0.0 ! ! D10 D(1,3,8,9) 47.3435 -DE/DX = 0.0 ! ! D11 D(1,3,8,12) 170.0802 -DE/DX = 0.0 ! ! D12 D(9,4,5,1) 62.2869 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -50.5655 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) 177.5082 -DE/DX = 0.0 ! ! D15 D(10,4,5,1) -111.8848 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) 135.2627 -DE/DX = 0.0 ! ! D17 D(10,4,5,11) 3.3364 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) 0.887 -DE/DX = 0.0 ! ! D19 D(5,4,9,13) -176.5942 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) 174.8536 -DE/DX = 0.0 ! ! D21 D(10,4,9,13) -2.6276 -DE/DX = 0.0 ! ! D22 D(1,5,6,7) -70.5423 -DE/DX = 0.0 ! ! D23 D(1,5,6,14) 105.7687 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 41.848 -DE/DX = 0.0 ! ! D25 D(4,5,6,14) -141.8409 -DE/DX = 0.0 ! ! D26 D(11,5,6,7) 174.635 -DE/DX = 0.0 ! ! D27 D(11,5,6,14) -9.0539 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 11.6815 -DE/DX = 0.0 ! ! D29 D(5,6,7,17) -167.3374 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) -164.4588 -DE/DX = 0.0 ! ! D31 D(14,6,7,17) 16.5223 -DE/DX = 0.0 ! ! D32 D(5,6,14,15) -176.4418 -DE/DX = 0.0 ! ! D33 D(5,6,14,16) 3.7008 -DE/DX = 0.0 ! ! D34 D(7,6,14,15) -0.657 -DE/DX = 0.0 ! ! D35 D(7,6,14,16) 179.4856 -DE/DX = 0.0 ! ! D36 D(6,7,8,3) 59.6968 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -59.408 -DE/DX = 0.0 ! ! D38 D(6,7,8,12) 173.4065 -DE/DX = 0.0 ! ! D39 D(17,7,8,3) -121.2347 -DE/DX = 0.0 ! ! D40 D(17,7,8,9) 119.6605 -DE/DX = 0.0 ! ! D41 D(17,7,8,12) -7.5251 -DE/DX = 0.0 ! ! D42 D(6,7,17,18) -178.5705 -DE/DX = 0.0 ! ! D43 D(6,7,17,19) 1.8617 -DE/DX = 0.0 ! ! D44 D(8,7,17,18) 2.5243 -DE/DX = 0.0 ! ! D45 D(8,7,17,19) -177.0435 -DE/DX = 0.0 ! ! D46 D(3,8,9,4) -62.2651 -DE/DX = 0.0 ! ! D47 D(3,8,9,13) 115.3024 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 54.1616 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) -128.271 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -179.2979 -DE/DX = 0.0 ! ! D51 D(12,8,9,13) -1.7304 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.414553 0.556512 -0.644024 2 8 0 -2.736344 0.133648 -0.117525 3 8 0 -0.532703 -0.789182 -1.155228 4 6 0 -0.441212 -0.371842 1.726244 5 6 0 -0.251786 0.850622 0.891787 6 6 0 1.138424 0.950374 0.307379 7 6 0 1.627959 -0.356183 -0.194660 8 6 0 0.490779 -1.359446 -0.241003 9 6 0 -0.069410 -1.520493 1.142964 10 1 0 -0.937845 -0.315259 2.689275 11 1 0 -0.593789 1.779439 1.350375 12 1 0 0.778824 -2.299840 -0.711276 13 1 0 -0.189925 -2.501284 1.590692 14 6 0 1.782291 2.121752 0.203698 15 1 0 2.757307 2.201750 -0.267529 16 1 0 1.352707 3.041164 0.591025 17 6 0 2.879992 -0.664776 -0.548439 18 1 0 3.132102 -1.650931 -0.927765 19 1 0 3.696125 0.047450 -0.467064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.484300 0.000000 3 O 1.688159 2.604702 0.000000 4 C 2.725326 2.987078 2.912976 0.000000 5 C 1.948651 2.775930 2.637829 1.492186 0.000000 6 C 2.752814 3.982638 2.820982 2.501337 1.511346 7 C 3.208086 4.392382 2.403880 2.823400 2.483986 8 C 2.731961 3.557934 1.486111 2.390404 2.592106 9 C 3.052325 3.381945 2.455839 1.340840 2.391347 10 H 3.478234 3.363664 3.894733 1.085023 2.249649 11 H 2.479280 3.074719 3.588815 2.189193 1.090858 12 H 3.601968 4.316343 2.049217 3.338738 3.682035 13 H 3.980425 4.042910 3.254054 2.148498 3.424554 14 C 3.659019 4.947100 3.959724 3.671529 2.495337 15 H 4.500330 5.871945 4.534076 4.563883 3.496312 16 H 3.918746 5.067152 4.612561 4.019388 2.731910 17 C 4.465848 5.689147 3.468452 4.036136 3.765463 18 H 5.062152 6.187072 3.771624 4.631242 4.584673 19 H 5.139016 6.442535 4.365376 4.701485 4.251771 6 7 8 9 10 6 C 0.000000 7 C 1.482828 0.000000 8 C 2.460779 1.517189 0.000000 9 C 2.874413 2.454774 1.501703 0.000000 10 H 3.403844 3.860325 3.423130 2.144259 0.000000 11 H 2.185350 3.447344 3.682577 3.347767 2.509739 12 H 3.425035 2.183054 1.090169 2.182909 4.295261 13 H 3.914760 3.330712 2.263241 1.084866 2.558315 14 C 1.340687 2.514492 3.739586 4.192490 4.417721 15 H 2.125381 2.797098 4.221371 4.882101 5.360240 16 H 2.120796 3.497861 4.560763 4.809966 4.573277 17 C 2.524716 1.337152 2.507075 3.506005 5.018051 18 H 3.502444 2.115717 2.744666 3.815050 5.606377 19 H 2.820792 2.124720 3.507806 4.385190 5.618515 11 12 13 14 15 11 H 0.000000 12 H 4.772315 0.000000 13 H 4.306443 2.505616 0.000000 14 C 2.660415 4.625430 5.214006 0.000000 15 H 3.745105 4.937167 5.853007 1.085868 0.000000 16 H 2.440781 5.527356 5.839331 1.086224 1.847873 17 C 4.652616 2.667369 4.168098 3.087944 2.882868 18 H 5.553343 2.450687 4.254597 4.163572 3.926771 19 H 4.970537 3.752340 5.082499 2.900933 2.358432 16 17 18 19 16 H 0.000000 17 C 4.167130 0.000000 18 H 5.242969 1.086255 0.000000 19 H 3.946325 1.086260 1.847935 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 16 0 -1.450965 0.512123 -0.718976 2 8 0 -2.780980 0.135694 -0.178136 3 8 0 -0.582091 -0.870960 -1.145611 4 6 0 -0.503617 -0.289021 1.707566 5 6 0 -0.294381 0.880946 0.805335 6 6 0 1.100545 0.930688 0.225790 7 6 0 1.577551 -0.408257 -0.196668 8 6 0 0.428770 -1.399292 -0.192956 9 6 0 -0.141937 -1.473662 1.194082 10 1 0 -1.005544 -0.171180 2.662268 11 1 0 -0.628114 1.838589 1.207221 12 1 0 0.708485 -2.368543 -0.606212 13 1 0 -0.276964 -2.425503 1.696777 14 6 0 1.759005 2.086594 0.059196 15 1 0 2.737832 2.127957 -0.409096 16 1 0 1.338033 3.031748 0.389877 17 6 0 2.827991 -0.751234 -0.523384 18 1 0 3.070658 -1.760498 -0.843457 19 1 0 3.652056 -0.044992 -0.477564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6867611 0.9533951 0.8442963 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02263 -19.17962 -19.13075 -10.26373 -10.23219 Alpha occ. eigenvalues -- -10.22144 -10.21523 -10.21157 -10.20634 -10.20070 Alpha occ. eigenvalues -- -10.19792 -8.06359 -6.02899 -6.02607 -6.02101 Alpha occ. eigenvalues -- -1.06592 -1.00001 -0.86987 -0.79827 -0.79279 Alpha occ. eigenvalues -- -0.72270 -0.67948 -0.64200 -0.62059 -0.56361 Alpha occ. eigenvalues -- -0.52851 -0.50910 -0.49074 -0.48537 -0.45593 Alpha occ. eigenvalues -- -0.44515 -0.43117 -0.42614 -0.41836 -0.38715 Alpha occ. eigenvalues -- -0.37976 -0.37337 -0.35387 -0.33131 -0.30287 Alpha occ. eigenvalues -- -0.28671 -0.27210 -0.25714 -0.22974 Alpha virt. eigenvalues -- -0.04758 -0.02790 0.00809 0.05151 0.05860 Alpha virt. eigenvalues -- 0.08024 0.10463 0.10783 0.11977 0.13835 Alpha virt. eigenvalues -- 0.15606 0.16003 0.17146 0.19010 0.19952 Alpha virt. eigenvalues -- 0.20733 0.24798 0.25463 0.30164 0.31956 Alpha virt. eigenvalues -- 0.33295 0.34892 0.36774 0.38590 0.39822 Alpha virt. eigenvalues -- 0.41857 0.42123 0.47540 0.49353 0.51590 Alpha virt. eigenvalues -- 0.52680 0.53364 0.56149 0.56810 0.57619 Alpha virt. eigenvalues -- 0.59307 0.62665 0.63694 0.64154 0.65808 Alpha virt. eigenvalues -- 0.66278 0.67811 0.69307 0.70527 0.75243 Alpha virt. eigenvalues -- 0.77973 0.80047 0.80859 0.81899 0.82279 Alpha virt. eigenvalues -- 0.83710 0.84824 0.85225 0.88145 0.89690 Alpha virt. eigenvalues -- 0.90613 0.91839 0.94703 0.95316 0.97240 Alpha virt. eigenvalues -- 0.98944 1.00156 1.00894 1.05121 1.07494 Alpha virt. eigenvalues -- 1.09789 1.11966 1.14264 1.16114 1.16472 Alpha virt. eigenvalues -- 1.18937 1.20575 1.23094 1.30296 1.30881 Alpha virt. eigenvalues -- 1.33485 1.40777 1.42418 1.46661 1.53314 Alpha virt. eigenvalues -- 1.55523 1.59531 1.62971 1.67054 1.69233 Alpha virt. eigenvalues -- 1.70570 1.72433 1.75068 1.75779 1.80844 Alpha virt. eigenvalues -- 1.82879 1.83682 1.85123 1.86528 1.88971 Alpha virt. eigenvalues -- 1.91104 1.91733 1.95530 1.98806 2.02790 Alpha virt. eigenvalues -- 2.04420 2.05108 2.08822 2.12229 2.14439 Alpha virt. eigenvalues -- 2.16228 2.16496 2.20332 2.23092 2.25237 Alpha virt. eigenvalues -- 2.29651 2.34161 2.36541 2.39371 2.41593 Alpha virt. eigenvalues -- 2.46205 2.48808 2.49486 2.55704 2.57591 Alpha virt. eigenvalues -- 2.64904 2.69486 2.73043 2.74830 2.78905 Alpha virt. eigenvalues -- 2.82723 2.87629 2.91691 3.06022 3.13441 Alpha virt. eigenvalues -- 3.74885 3.97855 4.07586 4.10766 4.14215 Alpha virt. eigenvalues -- 4.22305 4.27791 4.38242 4.43443 4.62405 Alpha virt. eigenvalues -- 4.82501 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02263 -19.17962 -19.13075 -10.26373 -10.23219 1 1 S 1S 0.99612 0.00001 0.00002 0.00000 0.00000 2 2S 0.01485 0.00007 -0.00001 -0.00009 -0.00005 3 2PX 0.00002 -0.00005 0.00001 0.00007 -0.00009 4 2PY -0.00008 0.00005 -0.00001 -0.00001 0.00001 5 2PZ 0.00007 0.00003 0.00000 0.00006 -0.00011 6 3S -0.02418 0.00005 0.00081 -0.00001 -0.00027 7 3PX -0.00014 0.00019 -0.00019 -0.00060 0.00065 8 3PY 0.00008 -0.00002 0.00000 0.00018 -0.00004 9 3PZ -0.00012 -0.00005 0.00010 -0.00039 0.00086 10 4S 0.00267 -0.00304 -0.00367 -0.00060 0.00479 11 4PX 0.00016 -0.00060 0.00103 -0.00027 0.00106 12 4PY 0.00001 0.00134 0.00099 0.00013 -0.00079 13 4PZ 0.00005 -0.00043 -0.00132 -0.00013 0.00194 14 5XX 0.00851 0.00017 -0.00001 -0.00039 0.00035 15 5YY 0.00851 0.00036 -0.00009 -0.00025 0.00003 16 5ZZ 0.00850 0.00023 -0.00006 -0.00033 0.00027 17 5XY 0.00002 -0.00015 0.00006 0.00005 -0.00002 18 5XZ -0.00005 0.00000 -0.00005 -0.00016 0.00028 19 5YZ -0.00001 0.00007 -0.00004 -0.00004 0.00003 20 2 O 1S 0.00003 -0.00005 0.99277 0.00001 0.00008 21 2S 0.00008 -0.00022 0.02576 0.00002 0.00036 22 2PX -0.00008 0.00000 0.00082 0.00002 0.00003 23 2PY -0.00003 0.00003 0.00025 -0.00001 -0.00005 24 2PZ 0.00004 -0.00001 -0.00032 -0.00001 0.00002 25 3S 0.00003 0.00128 0.01210 -0.00011 -0.00195 26 3PX 0.00016 0.00041 0.00065 -0.00003 -0.00059 27 3PY 0.00005 -0.00015 0.00001 -0.00001 0.00013 28 3PZ -0.00009 -0.00006 -0.00009 0.00007 -0.00013 29 4XX -0.00011 -0.00008 -0.00799 0.00004 0.00018 30 4YY 0.00008 -0.00017 -0.00803 0.00004 0.00020 31 4ZZ 0.00006 -0.00011 -0.00804 0.00004 0.00028 32 4XY -0.00007 0.00001 -0.00002 0.00000 0.00005 33 4XZ 0.00010 0.00001 0.00001 0.00000 0.00002 34 4YZ 0.00003 0.00000 0.00001 0.00001 -0.00001 35 3 O 1S 0.00000 0.99271 -0.00005 -0.00027 0.00012 36 2S 0.00005 0.02564 -0.00021 -0.00106 0.00057 37 2PX -0.00002 0.00015 0.00004 -0.00001 -0.00008 38 2PY 0.00002 0.00032 0.00000 -0.00001 0.00002 39 2PZ -0.00002 0.00068 -0.00002 -0.00007 -0.00003 40 3S 0.00011 0.01301 0.00119 0.00808 -0.00410 41 3PX -0.00004 -0.00007 -0.00037 0.00138 -0.00024 42 3PY 0.00014 0.00021 0.00018 0.00000 -0.00030 43 3PZ 0.00015 0.00040 0.00023 0.00201 -0.00104 44 4XX 0.00000 -0.00825 -0.00013 -0.00081 0.00021 45 4YY -0.00008 -0.00825 -0.00012 -0.00072 0.00037 46 4ZZ 0.00003 -0.00828 -0.00012 -0.00064 0.00024 47 4XY 0.00005 0.00002 -0.00003 0.00016 0.00000 48 4XZ 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0.00006 -0.03217 0.23506 0.00000 0.00000 173 3PX -0.00006 0.00000 0.00000 0.10640 0.00000 174 3PY 0.00013 0.00000 0.00000 0.00000 0.09377 175 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00153 0.00059 0.00000 0.00000 177 4YY 0.00000 -0.00166 0.00250 0.00000 0.00000 178 4ZZ 0.00000 -0.00096 -0.01070 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00201 0.03259 0.00480 0.08467 183 2S 0.00000 -0.00133 0.01788 0.00247 0.05060 184 19 H 1S 0.00000 -0.00200 0.03244 0.05632 0.04170 185 2S -0.00011 -0.00122 0.01687 0.03228 0.02526 171 172 173 174 175 171 2PZ 0.34332 172 3S 0.00000 0.31071 173 3PX 0.00000 0.00000 0.09015 174 3PY 0.00000 0.00000 0.00000 0.07161 175 3PZ 0.13923 0.00000 0.00000 0.00000 0.17978 176 4XX 0.00000 0.00154 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00084 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00800 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00848 0.03093 0.00395 0.04547 0.00466 183 2S 0.00479 0.00885 0.00310 0.04170 0.00386 184 19 H 1S 0.00017 0.03218 0.03391 0.02027 0.00001 185 2S 0.00007 0.00641 0.02926 0.01894 -0.00007 176 177 178 179 180 176 4XX 0.00094 177 4YY -0.00017 0.00126 178 4ZZ -0.00003 0.00002 0.00094 179 4XY 0.00000 0.00000 0.00000 0.00139 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00056 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00119 0.00528 -0.00059 0.00072 0.00004 183 2S -0.00295 0.00428 -0.00018 0.00020 0.00001 184 19 H 1S 0.00148 0.00046 -0.00073 0.00420 0.00003 185 2S 0.00182 -0.00013 -0.00090 0.00088 0.00001 181 182 183 184 185 181 4YZ 0.00029 182 18 H 1S 0.00111 0.21391 183 2S 0.00019 0.10381 0.13104 184 19 H 1S 0.00000 -0.00050 -0.00789 0.21408 185 2S -0.00001 -0.00783 -0.02426 0.10324 0.13183 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98965 3 2PX 1.98728 4 2PY 1.98813 5 2PZ 1.98946 6 3S 1.47713 7 3PX 0.79086 8 3PY 0.84015 9 3PZ 0.98952 10 4S 0.33131 11 4PX 0.06822 12 4PY 0.17175 13 4PZ 0.22108 14 5XX 0.03117 15 5YY 0.00876 16 5ZZ 0.00020 17 5XY 0.08529 18 5XZ 0.08216 19 5YZ 0.02796 20 2 O 1S 1.99273 21 2S 0.92587 22 2PX 0.85369 23 2PY 0.97561 24 2PZ 1.00453 25 3S 1.02726 26 3PX 0.45023 27 3PY 0.65776 28 3PZ 0.65437 29 4XX 0.01111 30 4YY -0.00986 31 4ZZ -0.00914 32 4XY 0.00745 33 4XZ 0.00751 34 4YZ 0.00147 35 3 O 1S 1.99253 36 2S 0.91146 37 2PX 0.95209 38 2PY 0.92736 39 2PZ 0.97412 40 3S 1.02528 41 3PX 0.58199 42 3PY 0.56631 43 3PZ 0.62519 44 4XX -0.00048 45 4YY 0.00354 46 4ZZ -0.00767 47 4XY 0.00431 48 4XZ 0.00581 49 4YZ 0.00561 50 4 C 1S 1.99201 51 2S 0.70909 52 2PX 0.60926 53 2PY 0.74630 54 2PZ 0.70465 55 3S 0.51047 56 3PX 0.36022 57 3PY 0.17301 58 3PZ 0.25718 59 4XX -0.01800 60 4YY -0.00164 61 4ZZ 0.00624 62 4XY 0.00634 63 4XZ 0.00556 64 4YZ 0.01087 65 5 C 1S 1.99277 66 2S 0.67667 67 2PX 0.67926 68 2PY 0.73384 69 2PZ 0.65467 70 3S 0.71711 71 3PX 0.29945 72 3PY 0.34868 73 3PZ 0.34322 74 4XX -0.00340 75 4YY 0.00724 76 4ZZ -0.00550 77 4XY 0.00710 78 4XZ 0.01004 79 4YZ 0.00885 80 6 C 1S 1.99204 81 2S 0.71203 82 2PX 0.69417 83 2PY 0.76336 84 2PZ 0.60367 85 3S 0.44730 86 3PX 0.14027 87 3PY 0.10423 88 3PZ 0.34449 89 4XX -0.00260 90 4YY 0.00442 91 4ZZ -0.02042 92 4XY 0.01040 93 4XZ 0.00535 94 4YZ 0.00849 95 7 C 1S 1.99202 96 2S 0.71795 97 2PX 0.76669 98 2PY 0.70652 99 2PZ 0.59014 100 3S 0.42316 101 3PX 0.04859 102 3PY 0.16233 103 3PZ 0.35572 104 4XX 0.00223 105 4YY -0.00145 106 4ZZ -0.02139 107 4XY 0.01442 108 4XZ 0.00720 109 4YZ 0.00519 110 8 C 1S 1.99299 111 2S 0.69392 112 2PX 0.63381 113 2PY 0.72644 114 2PZ 0.67101 115 3S 0.58613 116 3PX 0.19779 117 3PY 0.27442 118 3PZ 0.20176 119 4XX -0.00321 120 4YY 0.00637 121 4ZZ 0.00077 122 4XY 0.01268 123 4XZ 0.01693 124 4YZ 0.01041 125 9 C 1S 1.99196 126 2S 0.71008 127 2PX 0.60340 128 2PY 0.76849 129 2PZ 0.69548 130 3S 0.50403 131 3PX 0.37831 132 3PY 0.21770 133 3PZ 0.21272 134 4XX -0.02081 135 4YY 0.01257 136 4ZZ -0.00220 137 4XY 0.00505 138 4XZ 0.00411 139 4YZ 0.01096 140 10 H 1S 0.52809 141 2S 0.31003 142 11 H 1S 0.52758 143 2S 0.29514 144 12 H 1S 0.53645 145 2S 0.30726 146 13 H 1S 0.52771 147 2S 0.31574 148 14 C 1S 1.99170 149 2S 0.70184 150 2PX 0.71158 151 2PY 0.75323 152 2PZ 0.59767 153 3S 0.61129 154 3PX 0.32242 155 3PY 0.28208 156 3PZ 0.42370 157 4XX 0.00506 158 4YY 0.00928 159 4ZZ -0.01967 160 4XY 0.00784 161 4XZ 0.00434 162 4YZ 0.00531 163 15 H 1S 0.52813 164 2S 0.31720 165 16 H 1S 0.52829 166 2S 0.32172 167 17 C 1S 1.99169 168 2S 0.70057 169 2PX 0.75874 170 2PY 0.72552 171 2PZ 0.58259 172 3S 0.61169 173 3PX 0.28690 174 3PY 0.30701 175 3PZ 0.44361 176 4XX 0.00681 177 4YY 0.01067 178 4ZZ -0.02290 179 4XY 0.01123 180 4XZ 0.00465 181 4YZ 0.00205 182 18 H 1S 0.52811 183 2S 0.32205 184 19 H 1S 0.52834 185 2S 0.32078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.780765 0.319393 0.016797 -0.021658 0.050692 -0.022379 2 O 0.319393 8.295660 -0.031240 0.007315 -0.043168 0.001879 3 O 0.016797 -0.031240 8.557758 -0.021427 0.000184 0.000532 4 C -0.021658 0.007315 -0.021427 4.906828 0.306810 -0.028457 5 C 0.050692 -0.043168 0.000184 0.306810 5.778922 0.267901 6 C -0.022379 0.001879 0.000532 -0.028457 0.267901 4.720868 7 C -0.004360 0.000146 -0.045367 -0.010743 -0.066646 0.411518 8 C -0.007073 -0.001558 0.154860 -0.034696 -0.022542 -0.032837 9 C -0.014754 0.001627 -0.035536 0.656278 -0.054843 -0.026393 10 H 0.001588 -0.000014 -0.000105 0.370728 -0.040048 0.002226 11 H -0.025270 0.000708 0.001659 -0.026784 0.356741 -0.027185 12 H 0.000413 -0.000106 -0.033702 0.005233 0.001071 0.005457 13 H -0.000099 -0.000058 0.002400 -0.039585 0.005119 0.000303 14 C 0.003843 0.000004 -0.000283 0.002028 -0.074587 0.635157 15 H -0.000148 0.000000 -0.000015 -0.000177 0.005604 -0.018922 16 H 0.000609 0.000000 0.000003 0.000374 -0.010916 -0.018000 17 C 0.000433 0.000001 0.000845 -0.000515 0.009919 -0.059101 18 H 0.000003 0.000000 0.000187 0.000047 -0.000223 0.004998 19 H -0.000070 0.000000 -0.000096 -0.000047 0.000003 -0.010354 7 8 9 10 11 12 1 S -0.004360 -0.007073 -0.014754 0.001588 -0.025270 0.000413 2 O 0.000146 -0.001558 0.001627 -0.000014 0.000708 -0.000106 3 O -0.045367 0.154860 -0.035536 -0.000105 0.001659 -0.033702 4 C -0.010743 -0.034696 0.656278 0.370728 -0.026784 0.005233 5 C -0.066646 -0.022542 -0.054843 -0.040048 0.356741 0.001071 6 C 0.411518 -0.032837 -0.026393 0.002226 -0.027185 0.005457 7 C 4.674966 0.339507 -0.037038 0.000446 0.003737 -0.044286 8 C 0.339507 4.995366 0.349273 0.004136 0.000778 0.376676 9 C -0.037038 0.349273 4.954345 -0.034163 0.003997 -0.040895 10 H 0.000446 0.004136 -0.034163 0.543021 -0.004138 -0.000140 11 H 0.003737 0.000778 0.003997 -0.004138 0.538681 0.000017 12 H -0.044286 0.376676 -0.040895 -0.000140 0.000017 0.579296 13 H 0.003438 -0.038942 0.367042 -0.005329 -0.000137 -0.004805 14 C -0.049456 0.007040 0.000826 -0.000085 -0.005788 -0.000144 15 H -0.011318 0.000069 -0.000026 0.000003 0.000017 -0.000006 16 H 0.005076 -0.000175 -0.000016 -0.000009 0.005781 0.000003 17 C 0.632236 -0.063252 0.001987 0.000006 -0.000093 -0.006576 18 H -0.016035 -0.009879 0.000437 0.000000 0.000002 0.006218 19 H -0.016492 0.005457 -0.000293 0.000000 -0.000006 -0.000019 13 14 15 16 17 18 1 S -0.000099 0.003843 -0.000148 0.000609 0.000433 0.000003 2 O -0.000058 0.000004 0.000000 0.000000 0.000001 0.000000 3 O 0.002400 -0.000283 -0.000015 0.000003 0.000845 0.000187 4 C -0.039585 0.002028 -0.000177 0.000374 -0.000515 0.000047 5 C 0.005119 -0.074587 0.005604 -0.010916 0.009919 -0.000223 6 C 0.000303 0.635157 -0.018922 -0.018000 -0.059101 0.004998 7 C 0.003438 -0.049456 -0.011318 0.005076 0.632236 -0.016035 8 C -0.038942 0.007040 0.000069 -0.000175 -0.063252 -0.009879 9 C 0.367042 0.000826 -0.000026 -0.000016 0.001987 0.000437 10 H -0.005329 -0.000085 0.000003 -0.000009 0.000006 0.000000 11 H -0.000137 -0.005788 0.000017 0.005781 -0.000093 0.000002 12 H -0.004805 -0.000144 -0.000006 0.000003 -0.006576 0.006218 13 H 0.554191 0.000013 0.000000 0.000000 -0.000066 -0.000043 14 C 0.000013 5.202218 0.354040 0.353607 -0.026121 0.000119 15 H 0.000000 0.354040 0.546949 -0.040087 0.005400 -0.000120 16 H 0.000000 0.353607 -0.040087 0.553769 0.000098 0.000003 17 C -0.000066 -0.026121 0.005400 0.000098 5.223334 0.352354 18 H -0.000043 0.000119 -0.000120 0.000003 0.352354 0.552572 19 H 0.000007 0.005245 0.004064 -0.000117 0.349923 -0.040480 19 1 S -0.000070 2 O 0.000000 3 O -0.000096 4 C -0.000047 5 C 0.000003 6 C -0.010354 7 C -0.016492 8 C 0.005457 9 C -0.000293 10 H 0.000000 11 H -0.000006 12 H -0.000019 13 H 0.000007 14 C 0.005245 15 H 0.004064 16 H -0.000117 17 C 0.349923 18 H -0.040480 19 H 0.552394 Mulliken charges: 1 1 S 0.921274 2 O -0.550589 3 O -0.567454 4 C -0.071551 5 C -0.469993 6 C 0.192789 7 C 0.230672 8 C -0.022208 9 C -0.091854 10 H 0.161876 11 H 0.177283 12 H 0.156297 13 H 0.156553 14 C -0.407678 15 H 0.154674 16 H 0.149998 17 C -0.420812 18 H 0.149840 19 H 0.150882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.921274 2 O -0.550589 3 O -0.567454 4 C 0.090324 5 C -0.292710 6 C 0.192789 7 C 0.230672 8 C 0.134089 9 C 0.064699 14 C -0.103005 17 C -0.120090 Electronic spatial extent (au): = 1572.1079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6249 Y= 0.4559 Z= 1.6442 Tot= 4.0063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7478 YY= -62.0069 ZZ= -70.1332 XY= -1.7660 XZ= -3.5790 YZ= -0.2468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7852 YY= 7.9558 ZZ= -0.1705 XY= -1.7660 XZ= -3.5790 YZ= -0.2468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9059 YYY= -4.9304 ZZZ= 2.8014 XYY= -0.6703 XXY= 2.4730 XXZ= -7.8460 XZZ= -14.3878 YZZ= -1.2476 YYZ= 2.2442 XYZ= 2.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2935 YYYY= -524.7952 ZZZZ= -359.8021 XXXY= 6.0283 XXXZ= -14.6234 YYYX= -6.7218 YYYZ= 6.6334 ZZZX= -3.3832 ZZZY= -2.0231 XXYY= -268.1489 XXZZ= -249.0072 YYZZ= -155.9901 XXYZ= 2.4610 YYXZ= -8.3696 ZZXY= -3.4230 N-N= 7.292516554303D+02 E-N=-3.475055097121D+03 KE= 8.525453159930D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.022627 120.980574 2 O -19.179623 29.027026 3 O -19.130753 29.029530 4 O -10.263730 15.893067 5 O -10.232192 15.887926 6 O -10.221445 15.882084 7 O -10.215227 15.881546 8 O -10.211573 15.880291 9 O -10.206344 15.881593 10 O -10.200701 15.879145 11 O -10.197916 15.879083 12 O -8.063591 18.515052 13 O -6.028986 17.504967 14 O -6.026068 17.509811 15 O -6.021010 17.524408 16 O -1.065920 2.509125 17 O -1.000011 2.734967 18 O -0.869870 1.592089 19 O -0.798272 1.600096 20 O -0.792786 1.685964 21 O -0.722698 1.807486 22 O -0.679483 1.576718 23 O -0.642000 2.204378 24 O -0.620588 1.449541 25 O -0.563615 1.509160 26 O -0.528506 1.133624 27 O -0.509098 1.579954 28 O -0.490739 1.402310 29 O -0.485372 1.438886 30 O -0.455930 1.344226 31 O -0.445152 1.906864 32 O -0.431171 1.341524 33 O -0.426145 1.330819 34 O -0.418358 1.710207 35 O -0.387147 1.710853 36 O -0.379764 1.552231 37 O -0.373375 1.757874 38 O -0.353871 1.573706 39 O -0.331310 1.515386 40 O -0.302868 2.009716 41 O -0.286711 2.250756 42 O -0.272102 1.424003 43 O -0.257136 1.778957 44 O -0.229742 1.685133 45 V -0.047575 1.437676 46 V -0.027904 1.712118 47 V 0.008087 2.494743 48 V 0.051512 1.756270 49 V 0.058597 2.015017 50 V 0.080242 1.042482 51 V 0.104626 1.164526 52 V 0.107831 1.123106 53 V 0.119775 2.118758 54 V 0.138353 1.345471 55 V 0.156057 1.327427 56 V 0.160029 1.196170 57 V 0.171462 1.388736 58 V 0.190104 1.269992 59 V 0.199515 1.808108 60 V 0.207333 1.805603 61 V 0.247981 1.652071 62 V 0.254628 1.859833 63 V 0.301636 1.920640 64 V 0.319555 1.333824 65 V 0.332954 1.652185 66 V 0.348919 2.206358 67 V 0.367742 1.839629 68 V 0.385901 2.055496 69 V 0.398224 1.725384 70 V 0.418567 2.475827 71 V 0.421226 1.903235 72 V 0.475399 1.831461 73 V 0.493529 1.910492 74 V 0.515901 2.055876 75 V 0.526799 2.151952 76 V 0.533638 2.029501 77 V 0.561493 2.336971 78 V 0.568099 2.221387 79 V 0.576190 2.491680 80 V 0.593070 2.233029 81 V 0.626655 2.232258 82 V 0.636939 2.248966 83 V 0.641539 2.507333 84 V 0.658075 2.137904 85 V 0.662782 2.220114 86 V 0.678110 2.623131 87 V 0.693071 2.462135 88 V 0.705271 2.239746 89 V 0.752431 2.486861 90 V 0.779726 2.539094 91 V 0.800474 2.614777 92 V 0.808586 2.600376 93 V 0.818990 2.605395 94 V 0.822794 2.621291 95 V 0.837100 2.667058 96 V 0.848239 2.857902 97 V 0.852250 2.462539 98 V 0.881447 2.764864 99 V 0.896904 2.493945 100 V 0.906130 2.648135 101 V 0.918394 2.538009 102 V 0.947029 2.669889 103 V 0.953158 2.485388 104 V 0.972403 2.610190 105 V 0.989443 2.708145 106 V 1.001560 2.756205 107 V 1.008941 2.569476 108 V 1.051212 2.887146 109 V 1.074937 2.939768 110 V 1.097893 3.033743 111 V 1.119658 2.747395 112 V 1.142640 3.018753 113 V 1.161137 2.999892 114 V 1.164724 2.553789 115 V 1.189372 2.715093 116 V 1.205749 2.832892 117 V 1.230936 2.503563 118 V 1.302955 2.551073 119 V 1.308812 2.671267 120 V 1.334848 2.567105 121 V 1.407765 2.674538 122 V 1.424183 2.652500 123 V 1.466613 2.881812 124 V 1.533140 2.819500 125 V 1.555229 2.831280 126 V 1.595305 2.805377 127 V 1.629706 2.878221 128 V 1.670541 2.882658 129 V 1.692334 2.940870 130 V 1.705704 3.090829 131 V 1.724327 3.097169 132 V 1.750677 3.165696 133 V 1.757787 2.976852 134 V 1.808445 3.216694 135 V 1.828789 2.892974 136 V 1.836821 2.940180 137 V 1.851231 3.087856 138 V 1.865276 3.314885 139 V 1.889714 3.175903 140 V 1.911037 3.315907 141 V 1.917331 3.421137 142 V 1.955301 3.477423 143 V 1.988062 3.540687 144 V 2.027899 3.655559 145 V 2.044200 3.416736 146 V 2.051080 3.376036 147 V 2.088223 3.517462 148 V 2.122292 3.459236 149 V 2.144393 3.596605 150 V 2.162275 3.517289 151 V 2.164956 3.529618 152 V 2.203324 3.695227 153 V 2.230915 3.643378 154 V 2.252366 3.741077 155 V 2.296510 3.717866 156 V 2.341611 3.883392 157 V 2.365405 3.941524 158 V 2.393706 3.880717 159 V 2.415929 4.015367 160 V 2.462047 3.924398 161 V 2.488081 4.105249 162 V 2.494857 4.004261 163 V 2.557041 4.217478 164 V 2.575912 4.205594 165 V 2.649036 4.397341 166 V 2.694865 4.477380 167 V 2.730434 4.375158 168 V 2.748299 4.418334 169 V 2.789045 4.975178 170 V 2.827226 4.638391 171 V 2.876294 4.543033 172 V 2.916913 4.615469 173 V 3.060221 4.860213 174 V 3.134413 4.951533 175 V 3.748849 10.264362 176 V 3.978555 11.911880 177 V 4.075861 11.230214 178 V 4.107657 10.140787 179 V 4.142149 10.103405 180 V 4.223049 10.424201 181 V 4.277909 10.325993 182 V 4.382419 10.251925 183 V 4.434431 10.461178 184 V 4.624046 10.404248 185 V 4.825005 11.750985 Total kinetic energy from orbitals= 8.525453159930D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16- Nov-2016|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|S,-1.4145 528631,0.5565121933,-0.6440236117|O,-2.7363435638,0.1336482012,-0.1175 249628|O,-0.5327031596,-0.7891815083,-1.1552283327|C,-0.4412121411,-0. 3718419961,1.7262442432|C,-0.251785917,0.8506220376,0.891786596|C,1.13 84241562,0.9503737759,0.3073787276|C,1.6279588807,-0.356183061,-0.1946 600235|C,0.4907786261,-1.3594460888,-0.24100294|C,-0.0694098163,-1.520 4932768,1.1429641734|H,-0.9378454893,-0.3152591752,2.6892747204|H,-0.5 937894731,1.7794390362,1.3503748769|H,0.7788244544,-2.2998403632,-0.71 12761927|H,-0.1899254572,-2.5012841689,1.5906918519|C,1.7822912184,2.1 217524271,0.2036975846|H,2.7573069955,2.2017498058,-0.2675293484|H,1.3 52707221,3.0411642439,0.5910254039|C,2.8799917908,-0.6647755893,-0.548 4394959|H,3.132101597,-1.6509305011,-0.9277652815|H,3.6961249403,0.047 4500078,-0.4670639885||Version=EM64W-G09RevD.01|State=1-A|HF=-858.1772 861|RMSD=6.627e-009|RMSF=3.670e-005|Dipole=1.428402,0.1587913,0.647217 6|Quadrupole=-5.7927115,5.8866021,-0.0938906,-1.2960579,-2.6986006,0.1 409653|PG=C01 [X(C8H8O2S1)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 8 minutes 27.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 17:01:43 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.4145528631,0.5565121933,-0.6440236117 O,0,-2.7363435638,0.1336482012,-0.1175249628 O,0,-0.5327031596,-0.7891815083,-1.1552283327 C,0,-0.4412121411,-0.3718419961,1.7262442432 C,0,-0.251785917,0.8506220376,0.891786596 C,0,1.1384241562,0.9503737759,0.3073787276 C,0,1.6279588807,-0.356183061,-0.1946600235 C,0,0.4907786261,-1.3594460888,-0.24100294 C,0,-0.0694098163,-1.5204932768,1.1429641734 H,0,-0.9378454893,-0.3152591752,2.6892747204 H,0,-0.5937894731,1.7794390362,1.3503748769 H,0,0.7788244544,-2.2998403632,-0.7112761927 H,0,-0.1899254572,-2.5012841689,1.5906918519 C,0,1.7822912184,2.1217524271,0.2036975846 H,0,2.7573069955,2.2017498058,-0.2675293484 H,0,1.352707221,3.0411642439,0.5910254039 C,0,2.8799917908,-0.6647755893,-0.5484394959 H,0,3.132101597,-1.6509305011,-0.9277652815 H,0,3.6961249403,0.0474500078,-0.4670639885 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6882 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.9487 calculate D2E/DX2 analytically ! ! R4 R(3,8) 1.4861 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4922 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3408 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.085 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5113 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4828 calculate D2E/DX2 analytically ! ! R11 R(6,14) 1.3407 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5172 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.3372 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5017 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2121 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.1461 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 92.7095 calculate D2E/DX2 analytically ! ! A4 A(1,3,8) 118.6433 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 115.0463 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 120.7789 calculate D2E/DX2 analytically ! ! A7 A(9,4,10) 123.8966 calculate D2E/DX2 analytically ! ! A8 A(1,5,4) 103.9659 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 104.7191 calculate D2E/DX2 analytically ! ! A10 A(1,5,11) 105.8286 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 112.773 calculate D2E/DX2 analytically ! ! A12 A(4,5,11) 115.0026 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 113.2503 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 112.1132 calculate D2E/DX2 analytically ! ! A15 A(5,6,14) 121.9602 calculate D2E/DX2 analytically ! ! A16 A(7,6,14) 125.8115 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 110.2154 calculate D2E/DX2 analytically ! ! A18 A(6,7,17) 127.0166 calculate D2E/DX2 analytically ! ! A19 A(8,7,17) 122.7604 calculate D2E/DX2 analytically ! ! A20 A(3,8,7) 106.3345 calculate D2E/DX2 analytically ! ! A21 A(3,8,9) 110.5603 calculate D2E/DX2 analytically ! ! A22 A(3,8,12) 104.3358 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 108.8061 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 112.6779 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 113.8041 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 114.3603 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 124.3432 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 121.2478 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 121.9482 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 121.4685 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 116.5831 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 121.2803 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 122.165 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 116.5534 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,8) -98.3885 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,8) 10.9975 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 48.3761 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 166.9139 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) -73.1715 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -63.7454 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 54.7924 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,11) 174.7069 calculate D2E/DX2 analytically ! ! D9 D(1,3,8,7) -70.6069 calculate D2E/DX2 analytically ! ! D10 D(1,3,8,9) 47.3435 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,12) 170.0802 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,1) 62.2869 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -50.5655 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,11) 177.5082 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,1) -111.8848 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) 135.2627 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,11) 3.3364 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) 0.887 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,13) -176.5942 calculate D2E/DX2 analytically ! ! D20 D(10,4,9,8) 174.8536 calculate D2E/DX2 analytically ! ! D21 D(10,4,9,13) -2.6276 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,7) -70.5423 calculate D2E/DX2 analytically ! ! D23 D(1,5,6,14) 105.7687 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 41.848 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,14) -141.8409 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,7) 174.635 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,14) -9.0539 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 11.6815 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,17) -167.3374 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,8) -164.4588 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,17) 16.5223 calculate D2E/DX2 analytically ! ! D32 D(5,6,14,15) -176.4418 calculate D2E/DX2 analytically ! ! D33 D(5,6,14,16) 3.7008 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,15) -0.657 calculate D2E/DX2 analytically ! ! D35 D(7,6,14,16) 179.4856 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,3) 59.6968 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -59.408 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,12) 173.4065 calculate D2E/DX2 analytically ! ! D39 D(17,7,8,3) -121.2347 calculate D2E/DX2 analytically ! ! D40 D(17,7,8,9) 119.6605 calculate D2E/DX2 analytically ! ! D41 D(17,7,8,12) -7.5251 calculate D2E/DX2 analytically ! ! D42 D(6,7,17,18) -178.5705 calculate D2E/DX2 analytically ! ! D43 D(6,7,17,19) 1.8617 calculate D2E/DX2 analytically ! ! D44 D(8,7,17,18) 2.5243 calculate D2E/DX2 analytically ! ! D45 D(8,7,17,19) -177.0435 calculate D2E/DX2 analytically ! ! D46 D(3,8,9,4) -62.2651 calculate D2E/DX2 analytically ! ! D47 D(3,8,9,13) 115.3024 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 54.1616 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) -128.271 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) -179.2979 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) -1.7304 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.414553 0.556512 -0.644024 2 8 0 -2.736344 0.133648 -0.117525 3 8 0 -0.532703 -0.789182 -1.155228 4 6 0 -0.441212 -0.371842 1.726244 5 6 0 -0.251786 0.850622 0.891787 6 6 0 1.138424 0.950374 0.307379 7 6 0 1.627959 -0.356183 -0.194660 8 6 0 0.490779 -1.359446 -0.241003 9 6 0 -0.069410 -1.520493 1.142964 10 1 0 -0.937845 -0.315259 2.689275 11 1 0 -0.593789 1.779439 1.350375 12 1 0 0.778824 -2.299840 -0.711276 13 1 0 -0.189925 -2.501284 1.590692 14 6 0 1.782291 2.121752 0.203698 15 1 0 2.757307 2.201750 -0.267529 16 1 0 1.352707 3.041164 0.591025 17 6 0 2.879992 -0.664776 -0.548439 18 1 0 3.132102 -1.650931 -0.927765 19 1 0 3.696125 0.047450 -0.467064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.484300 0.000000 3 O 1.688159 2.604702 0.000000 4 C 2.725326 2.987078 2.912976 0.000000 5 C 1.948651 2.775930 2.637829 1.492186 0.000000 6 C 2.752814 3.982638 2.820982 2.501337 1.511346 7 C 3.208086 4.392382 2.403880 2.823400 2.483986 8 C 2.731961 3.557934 1.486111 2.390404 2.592106 9 C 3.052325 3.381945 2.455839 1.340840 2.391347 10 H 3.478234 3.363664 3.894733 1.085023 2.249649 11 H 2.479280 3.074719 3.588815 2.189193 1.090858 12 H 3.601968 4.316343 2.049217 3.338738 3.682035 13 H 3.980425 4.042910 3.254054 2.148498 3.424554 14 C 3.659019 4.947100 3.959724 3.671529 2.495337 15 H 4.500330 5.871945 4.534076 4.563883 3.496312 16 H 3.918746 5.067152 4.612561 4.019388 2.731910 17 C 4.465848 5.689147 3.468452 4.036136 3.765463 18 H 5.062152 6.187072 3.771624 4.631242 4.584673 19 H 5.139016 6.442535 4.365376 4.701485 4.251771 6 7 8 9 10 6 C 0.000000 7 C 1.482828 0.000000 8 C 2.460779 1.517189 0.000000 9 C 2.874413 2.454774 1.501703 0.000000 10 H 3.403844 3.860325 3.423130 2.144259 0.000000 11 H 2.185350 3.447344 3.682577 3.347767 2.509739 12 H 3.425035 2.183054 1.090169 2.182909 4.295261 13 H 3.914760 3.330712 2.263241 1.084866 2.558315 14 C 1.340687 2.514492 3.739586 4.192490 4.417721 15 H 2.125381 2.797098 4.221371 4.882101 5.360240 16 H 2.120796 3.497861 4.560763 4.809966 4.573277 17 C 2.524716 1.337152 2.507075 3.506005 5.018051 18 H 3.502444 2.115717 2.744666 3.815050 5.606377 19 H 2.820792 2.124720 3.507806 4.385190 5.618515 11 12 13 14 15 11 H 0.000000 12 H 4.772315 0.000000 13 H 4.306443 2.505616 0.000000 14 C 2.660415 4.625430 5.214006 0.000000 15 H 3.745105 4.937167 5.853007 1.085868 0.000000 16 H 2.440781 5.527356 5.839331 1.086224 1.847873 17 C 4.652616 2.667369 4.168098 3.087944 2.882868 18 H 5.553343 2.450687 4.254597 4.163572 3.926771 19 H 4.970537 3.752340 5.082499 2.900933 2.358432 16 17 18 19 16 H 0.000000 17 C 4.167130 0.000000 18 H 5.242969 1.086255 0.000000 19 H 3.946325 1.086260 1.847935 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 16 0 -1.450965 0.512123 -0.718976 2 8 0 -2.780980 0.135694 -0.178136 3 8 0 -0.582091 -0.870960 -1.145611 4 6 0 -0.503617 -0.289021 1.707566 5 6 0 -0.294381 0.880946 0.805335 6 6 0 1.100545 0.930688 0.225790 7 6 0 1.577551 -0.408257 -0.196668 8 6 0 0.428770 -1.399292 -0.192956 9 6 0 -0.141937 -1.473662 1.194082 10 1 0 -1.005544 -0.171180 2.662268 11 1 0 -0.628114 1.838589 1.207221 12 1 0 0.708485 -2.368543 -0.606212 13 1 0 -0.276964 -2.425503 1.696777 14 6 0 1.759005 2.086594 0.059196 15 1 0 2.737832 2.127957 -0.409096 16 1 0 1.338033 3.031748 0.389877 17 6 0 2.827991 -0.751234 -0.523384 18 1 0 3.070658 -1.760498 -0.843457 19 1 0 3.652056 -0.044992 -0.477564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6867611 0.9533951 0.8442963 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 -2.741927069946 0.967772800856 -1.358666926008 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 -2.741927069946 0.967772800856 -1.358666926008 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 -2.741927069946 0.967772800856 -1.358666926008 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 -2.741927069946 0.967772800856 -1.358666926008 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -2.741927069946 0.967772800856 -1.358666926008 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -5.255290183329 0.256424281068 -0.336627592896 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 -5.255290183329 0.256424281068 -0.336627592896 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 -5.255290183329 0.256424281068 -0.336627592896 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -5.255290183329 0.256424281068 -0.336627592896 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -1.099991700896 -1.645876218382 -2.164890146292 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 -1.099991700896 -1.645876218382 -2.164890146292 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 -1.099991700896 -1.645876218382 -2.164890146292 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -1.099991700896 -1.645876218382 -2.164890146292 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -0.951698288077 -0.546169696047 3.226831756249 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 -0.951698288077 -0.546169696047 3.226831756249 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 -0.951698288077 -0.546169696047 3.226831756249 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -0.951698288077 -0.546169696047 3.226831756249 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -0.556299785299 1.664745854627 1.521863280995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 -0.556299785299 1.664745854627 1.521863280995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 -0.556299785299 1.664745854627 1.521863280995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -0.556299785299 1.664745854627 1.521863280995 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.079729311174 1.758745000559 0.426681418073 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 2.079729311174 1.758745000559 0.426681418073 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 2.079729311174 1.758745000559 0.426681418073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.079729311174 1.758745000559 0.426681418073 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 2.981140235325 -0.771493161060 -0.371649188856 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 27 SP 3 bf 96 - 99 2.981140235325 -0.771493161060 -0.371649188856 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 28 SP 1 bf 100 - 103 2.981140235325 -0.771493161060 -0.371649188856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 2.981140235325 -0.771493161060 -0.371649188856 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 30 S 6 bf 110 - 110 0.810258021865 -2.644278341532 -0.364633433202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 31 SP 3 bf 111 - 114 0.810258021865 -2.644278341532 -0.364633433202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 32 SP 1 bf 115 - 118 0.810258021865 -2.644278341532 -0.364633433202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 33 D 1 bf 119 - 124 0.810258021865 -2.644278341532 -0.364633433202 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 34 S 6 bf 125 - 125 -0.268222795478 -2.784817191738 2.256488482112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 35 SP 3 bf 126 - 129 -0.268222795478 -2.784817191738 2.256488482112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 36 SP 1 bf 130 - 133 -0.268222795478 -2.784817191738 2.256488482112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 37 D 1 bf 134 - 139 -0.268222795478 -2.784817191738 2.256488482112 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 38 S 3 bf 140 - 140 -1.900203018426 -0.323482907785 5.030957908386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 39 S 1 bf 141 - 141 -1.900203018426 -0.323482907785 5.030957908386 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 40 S 3 bf 142 - 142 -1.186963500423 3.474429928127 2.281316531565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 41 S 1 bf 143 - 143 -1.186963500423 3.474429928127 2.281316531565 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 144 - 144 1.338842060439 -4.475897143781 -1.145575407458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 43 S 1 bf 145 - 145 1.338842060439 -4.475897143781 -1.145575407458 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 146 - 146 -0.523386315545 -4.583535618441 3.206443399831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 147 - 147 -0.523386315545 -4.583535618441 3.206443399831 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 3.324038382246 3.943091257794 0.111863737080 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 47 SP 3 bf 149 - 152 3.324038382246 3.943091257794 0.111863737080 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 48 SP 1 bf 153 - 156 3.324038382246 3.943091257794 0.111863737080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 3.324038382246 3.943091257794 0.111863737080 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 5.173753096974 4.021256419198 -0.773079519727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 5.173753096974 4.021256419198 -0.773079519727 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 2.528515338054 5.729172841242 0.736760202624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 2.528515338054 5.729172841242 0.736760202624 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 5.344128583572 -1.419625621992 -0.989052999648 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 55 SP 3 bf 168 - 171 5.344128583572 -1.419625621992 -0.989052999648 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 56 SP 1 bf 172 - 175 5.344128583572 -1.419625621992 -0.989052999648 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 5.344128583572 -1.419625621992 -0.989052999648 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 5.802702222429 -3.326859422765 -1.593903026192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 5.802702222429 -3.326859422765 -1.593903026192 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 6.901386317478 -0.085022014644 -0.902465676215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 6.901386317478 -0.085022014644 -0.902465676215 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 729.2516554303 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 8.24D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_endo_products_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.177286127 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239582. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.42D+02 6.01D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.89D+01 1.28D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 4.90D-01 8.87D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.23D-03 7.41D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 5.66D-06 2.72D-04. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 5.92D-09 8.51D-06. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 4.67D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 3.05D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 101.72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02263 -19.17962 -19.13075 -10.26373 -10.23219 Alpha occ. eigenvalues -- -10.22144 -10.21523 -10.21157 -10.20634 -10.20070 Alpha occ. eigenvalues -- -10.19792 -8.06359 -6.02899 -6.02607 -6.02101 Alpha occ. eigenvalues -- -1.06592 -1.00001 -0.86987 -0.79827 -0.79279 Alpha occ. eigenvalues -- -0.72270 -0.67948 -0.64200 -0.62059 -0.56361 Alpha occ. eigenvalues -- -0.52851 -0.50910 -0.49074 -0.48537 -0.45593 Alpha occ. eigenvalues -- -0.44515 -0.43117 -0.42614 -0.41836 -0.38715 Alpha occ. eigenvalues -- -0.37976 -0.37337 -0.35387 -0.33131 -0.30287 Alpha occ. eigenvalues -- -0.28671 -0.27210 -0.25714 -0.22974 Alpha virt. eigenvalues -- -0.04758 -0.02790 0.00809 0.05151 0.05860 Alpha virt. eigenvalues -- 0.08024 0.10463 0.10783 0.11977 0.13835 Alpha virt. eigenvalues -- 0.15606 0.16003 0.17146 0.19010 0.19952 Alpha virt. eigenvalues -- 0.20733 0.24798 0.25463 0.30164 0.31956 Alpha virt. eigenvalues -- 0.33295 0.34892 0.36774 0.38590 0.39822 Alpha virt. eigenvalues -- 0.41857 0.42123 0.47540 0.49353 0.51590 Alpha virt. eigenvalues -- 0.52680 0.53364 0.56149 0.56810 0.57619 Alpha virt. eigenvalues -- 0.59307 0.62666 0.63694 0.64154 0.65808 Alpha virt. eigenvalues -- 0.66278 0.67811 0.69307 0.70527 0.75243 Alpha virt. eigenvalues -- 0.77973 0.80047 0.80859 0.81899 0.82279 Alpha virt. eigenvalues -- 0.83710 0.84824 0.85225 0.88145 0.89690 Alpha virt. eigenvalues -- 0.90613 0.91839 0.94703 0.95316 0.97240 Alpha virt. eigenvalues -- 0.98944 1.00156 1.00894 1.05121 1.07494 Alpha virt. eigenvalues -- 1.09789 1.11966 1.14264 1.16114 1.16472 Alpha virt. eigenvalues -- 1.18937 1.20575 1.23094 1.30296 1.30881 Alpha virt. eigenvalues -- 1.33485 1.40777 1.42418 1.46661 1.53314 Alpha virt. eigenvalues -- 1.55523 1.59531 1.62971 1.67054 1.69233 Alpha virt. eigenvalues -- 1.70570 1.72433 1.75068 1.75779 1.80844 Alpha virt. eigenvalues -- 1.82879 1.83682 1.85123 1.86528 1.88971 Alpha virt. eigenvalues -- 1.91104 1.91733 1.95530 1.98806 2.02790 Alpha 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0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00006 0.00008 -0.00003 184 19 H 1S 0.00000 0.00000 0.00018 -0.00040 0.00057 185 2S 0.00034 -0.00006 0.00241 -0.00059 0.00313 156 157 158 159 160 156 3PZ 0.16679 157 4XX 0.00000 0.00121 158 4YY 0.00000 -0.00025 0.00122 159 4ZZ 0.00000 0.00010 -0.00002 0.00072 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00090 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00961 0.00472 -0.00116 -0.00035 0.00001 164 2S 0.00768 0.00440 -0.00340 0.00028 0.00001 165 16 H 1S 0.00442 -0.00084 0.00346 -0.00062 0.00208 166 2S 0.00393 -0.00202 0.00349 -0.00052 0.00042 167 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00001 0.00000 0.00000 0.00000 0.00000 169 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 170 2PY -0.00024 0.00000 0.00000 0.00000 0.00000 171 2PZ -0.00040 0.00000 0.00000 0.00000 0.00000 172 3S 0.00021 0.00002 -0.00004 0.00001 0.00001 173 3PX -0.00032 0.00001 -0.00004 0.00001 0.00000 174 3PY -0.00088 0.00001 -0.00001 0.00001 0.00002 175 3PZ -0.00335 0.00001 -0.00001 0.00000 0.00000 176 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 19 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 185 2S -0.00048 0.00001 -0.00003 0.00000 0.00000 161 162 163 164 165 161 4XZ 0.00064 162 4YZ 0.00000 0.00067 163 15 H 1S 0.00221 0.00001 0.21394 164 2S 0.00036 0.00000 0.10214 0.12873 165 16 H 1S 0.00013 0.00119 -0.00050 -0.00772 0.21396 166 2S -0.00001 0.00023 -0.00792 -0.02394 0.10385 167 17 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00000 0.00000 0.00014 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00037 0.00000 171 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 172 3S 0.00000 0.00000 0.00017 0.00239 0.00000 173 3PX 0.00000 0.00000 0.00003 0.00013 0.00000 174 3PY 0.00000 0.00000 0.00010 0.00211 0.00000 175 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 184 19 H 1S 0.00000 0.00000 -0.00001 0.00042 0.00000 185 2S 0.00000 0.00000 0.00039 0.00326 0.00000 166 167 168 169 170 166 2S 0.13211 167 17 C 1S 0.00000 2.05310 168 2S 0.00000 -0.01364 0.31781 169 2PX 0.00000 0.00000 0.00000 0.42058 170 2PY 0.00001 0.00000 0.00000 0.00000 0.40870 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00006 -0.03217 0.23506 0.00000 0.00000 173 3PX -0.00006 0.00000 0.00000 0.10640 0.00000 174 3PY 0.00013 0.00000 0.00000 0.00000 0.09377 175 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00153 0.00059 0.00000 0.00000 177 4YY 0.00000 -0.00166 0.00250 0.00000 0.00000 178 4ZZ 0.00000 -0.00096 -0.01070 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00201 0.03259 0.00480 0.08467 183 2S 0.00000 -0.00133 0.01788 0.00247 0.05060 184 19 H 1S 0.00000 -0.00200 0.03244 0.05632 0.04170 185 2S -0.00011 -0.00122 0.01687 0.03228 0.02526 171 172 173 174 175 171 2PZ 0.34332 172 3S 0.00000 0.31071 173 3PX 0.00000 0.00000 0.09015 174 3PY 0.00000 0.00000 0.00000 0.07161 175 3PZ 0.13923 0.00000 0.00000 0.00000 0.17978 176 4XX 0.00000 0.00154 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00084 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00800 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00848 0.03093 0.00395 0.04547 0.00466 183 2S 0.00479 0.00885 0.00310 0.04170 0.00386 184 19 H 1S 0.00017 0.03218 0.03391 0.02027 0.00001 185 2S 0.00007 0.00641 0.02926 0.01894 -0.00007 176 177 178 179 180 176 4XX 0.00094 177 4YY -0.00017 0.00126 178 4ZZ -0.00003 0.00002 0.00094 179 4XY 0.00000 0.00000 0.00000 0.00139 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00056 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00119 0.00528 -0.00059 0.00072 0.00004 183 2S -0.00295 0.00428 -0.00018 0.00020 0.00001 184 19 H 1S 0.00148 0.00046 -0.00073 0.00420 0.00003 185 2S 0.00182 -0.00013 -0.00090 0.00088 0.00001 181 182 183 184 185 181 4YZ 0.00029 182 18 H 1S 0.00111 0.21391 183 2S 0.00019 0.10381 0.13104 184 19 H 1S 0.00000 -0.00050 -0.00789 0.21408 185 2S -0.00001 -0.00783 -0.02426 0.10324 0.13183 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98965 3 2PX 1.98728 4 2PY 1.98813 5 2PZ 1.98946 6 3S 1.47713 7 3PX 0.79086 8 3PY 0.84015 9 3PZ 0.98952 10 4S 0.33131 11 4PX 0.06822 12 4PY 0.17175 13 4PZ 0.22108 14 5XX 0.03117 15 5YY 0.00876 16 5ZZ 0.00020 17 5XY 0.08529 18 5XZ 0.08216 19 5YZ 0.02796 20 2 O 1S 1.99273 21 2S 0.92587 22 2PX 0.85369 23 2PY 0.97561 24 2PZ 1.00453 25 3S 1.02726 26 3PX 0.45023 27 3PY 0.65776 28 3PZ 0.65437 29 4XX 0.01111 30 4YY -0.00986 31 4ZZ -0.00914 32 4XY 0.00745 33 4XZ 0.00751 34 4YZ 0.00147 35 3 O 1S 1.99253 36 2S 0.91146 37 2PX 0.95209 38 2PY 0.92736 39 2PZ 0.97412 40 3S 1.02528 41 3PX 0.58199 42 3PY 0.56631 43 3PZ 0.62519 44 4XX -0.00048 45 4YY 0.00354 46 4ZZ -0.00767 47 4XY 0.00431 48 4XZ 0.00581 49 4YZ 0.00561 50 4 C 1S 1.99201 51 2S 0.70909 52 2PX 0.60926 53 2PY 0.74630 54 2PZ 0.70465 55 3S 0.51047 56 3PX 0.36022 57 3PY 0.17301 58 3PZ 0.25718 59 4XX -0.01800 60 4YY -0.00164 61 4ZZ 0.00624 62 4XY 0.00634 63 4XZ 0.00556 64 4YZ 0.01087 65 5 C 1S 1.99277 66 2S 0.67667 67 2PX 0.67926 68 2PY 0.73384 69 2PZ 0.65467 70 3S 0.71711 71 3PX 0.29945 72 3PY 0.34868 73 3PZ 0.34322 74 4XX -0.00340 75 4YY 0.00724 76 4ZZ -0.00550 77 4XY 0.00710 78 4XZ 0.01004 79 4YZ 0.00885 80 6 C 1S 1.99204 81 2S 0.71203 82 2PX 0.69417 83 2PY 0.76336 84 2PZ 0.60367 85 3S 0.44730 86 3PX 0.14027 87 3PY 0.10423 88 3PZ 0.34449 89 4XX -0.00260 90 4YY 0.00442 91 4ZZ -0.02042 92 4XY 0.01040 93 4XZ 0.00535 94 4YZ 0.00849 95 7 C 1S 1.99202 96 2S 0.71795 97 2PX 0.76669 98 2PY 0.70652 99 2PZ 0.59014 100 3S 0.42316 101 3PX 0.04859 102 3PY 0.16233 103 3PZ 0.35572 104 4XX 0.00223 105 4YY -0.00145 106 4ZZ -0.02139 107 4XY 0.01442 108 4XZ 0.00720 109 4YZ 0.00519 110 8 C 1S 1.99299 111 2S 0.69392 112 2PX 0.63381 113 2PY 0.72644 114 2PZ 0.67101 115 3S 0.58613 116 3PX 0.19779 117 3PY 0.27442 118 3PZ 0.20176 119 4XX -0.00321 120 4YY 0.00637 121 4ZZ 0.00077 122 4XY 0.01268 123 4XZ 0.01693 124 4YZ 0.01041 125 9 C 1S 1.99196 126 2S 0.71008 127 2PX 0.60340 128 2PY 0.76849 129 2PZ 0.69548 130 3S 0.50403 131 3PX 0.37831 132 3PY 0.21770 133 3PZ 0.21272 134 4XX -0.02081 135 4YY 0.01257 136 4ZZ -0.00220 137 4XY 0.00505 138 4XZ 0.00411 139 4YZ 0.01096 140 10 H 1S 0.52809 141 2S 0.31003 142 11 H 1S 0.52758 143 2S 0.29514 144 12 H 1S 0.53645 145 2S 0.30726 146 13 H 1S 0.52771 147 2S 0.31574 148 14 C 1S 1.99170 149 2S 0.70184 150 2PX 0.71158 151 2PY 0.75323 152 2PZ 0.59767 153 3S 0.61129 154 3PX 0.32242 155 3PY 0.28208 156 3PZ 0.42370 157 4XX 0.00506 158 4YY 0.00928 159 4ZZ -0.01967 160 4XY 0.00784 161 4XZ 0.00434 162 4YZ 0.00531 163 15 H 1S 0.52813 164 2S 0.31720 165 16 H 1S 0.52829 166 2S 0.32172 167 17 C 1S 1.99169 168 2S 0.70057 169 2PX 0.75874 170 2PY 0.72552 171 2PZ 0.58259 172 3S 0.61169 173 3PX 0.28690 174 3PY 0.30701 175 3PZ 0.44361 176 4XX 0.00681 177 4YY 0.01067 178 4ZZ -0.02290 179 4XY 0.01123 180 4XZ 0.00465 181 4YZ 0.00205 182 18 H 1S 0.52811 183 2S 0.32205 184 19 H 1S 0.52834 185 2S 0.32078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.780765 0.319393 0.016797 -0.021658 0.050692 -0.022379 2 O 0.319393 8.295660 -0.031240 0.007315 -0.043168 0.001879 3 O 0.016797 -0.031240 8.557759 -0.021427 0.000184 0.000532 4 C -0.021658 0.007315 -0.021427 4.906828 0.306810 -0.028457 5 C 0.050692 -0.043168 0.000184 0.306810 5.778922 0.267901 6 C -0.022379 0.001879 0.000532 -0.028457 0.267901 4.720868 7 C -0.004360 0.000146 -0.045367 -0.010743 -0.066646 0.411518 8 C -0.007073 -0.001558 0.154860 -0.034696 -0.022542 -0.032837 9 C -0.014754 0.001627 -0.035536 0.656278 -0.054843 -0.026393 10 H 0.001588 -0.000014 -0.000105 0.370728 -0.040048 0.002226 11 H -0.025270 0.000708 0.001659 -0.026784 0.356741 -0.027185 12 H 0.000413 -0.000106 -0.033702 0.005233 0.001071 0.005457 13 H -0.000099 -0.000058 0.002400 -0.039585 0.005119 0.000303 14 C 0.003843 0.000004 -0.000283 0.002028 -0.074587 0.635157 15 H -0.000148 0.000000 -0.000015 -0.000177 0.005604 -0.018922 16 H 0.000609 0.000000 0.000003 0.000374 -0.010916 -0.018000 17 C 0.000433 0.000001 0.000845 -0.000515 0.009919 -0.059101 18 H 0.000003 0.000000 0.000187 0.000047 -0.000223 0.004998 19 H -0.000070 0.000000 -0.000096 -0.000047 0.000003 -0.010354 7 8 9 10 11 12 1 S -0.004360 -0.007073 -0.014754 0.001588 -0.025270 0.000413 2 O 0.000146 -0.001558 0.001627 -0.000014 0.000708 -0.000106 3 O -0.045367 0.154860 -0.035536 -0.000105 0.001659 -0.033702 4 C -0.010743 -0.034696 0.656278 0.370728 -0.026784 0.005233 5 C -0.066646 -0.022542 -0.054843 -0.040048 0.356741 0.001071 6 C 0.411518 -0.032837 -0.026393 0.002226 -0.027185 0.005457 7 C 4.674966 0.339507 -0.037038 0.000446 0.003737 -0.044286 8 C 0.339507 4.995366 0.349273 0.004136 0.000778 0.376676 9 C -0.037038 0.349273 4.954345 -0.034163 0.003997 -0.040895 10 H 0.000446 0.004136 -0.034163 0.543021 -0.004138 -0.000140 11 H 0.003737 0.000778 0.003997 -0.004138 0.538681 0.000017 12 H -0.044286 0.376676 -0.040895 -0.000140 0.000017 0.579296 13 H 0.003438 -0.038942 0.367042 -0.005329 -0.000137 -0.004805 14 C -0.049456 0.007040 0.000826 -0.000085 -0.005788 -0.000144 15 H -0.011318 0.000069 -0.000026 0.000003 0.000017 -0.000006 16 H 0.005076 -0.000175 -0.000016 -0.000009 0.005781 0.000003 17 C 0.632236 -0.063252 0.001987 0.000006 -0.000093 -0.006576 18 H -0.016035 -0.009879 0.000437 0.000000 0.000002 0.006218 19 H -0.016492 0.005457 -0.000293 0.000000 -0.000006 -0.000019 13 14 15 16 17 18 1 S -0.000099 0.003843 -0.000148 0.000609 0.000433 0.000003 2 O -0.000058 0.000004 0.000000 0.000000 0.000001 0.000000 3 O 0.002400 -0.000283 -0.000015 0.000003 0.000845 0.000187 4 C -0.039585 0.002028 -0.000177 0.000374 -0.000515 0.000047 5 C 0.005119 -0.074587 0.005604 -0.010916 0.009919 -0.000223 6 C 0.000303 0.635157 -0.018922 -0.018000 -0.059101 0.004998 7 C 0.003438 -0.049456 -0.011318 0.005076 0.632236 -0.016035 8 C -0.038942 0.007040 0.000069 -0.000175 -0.063252 -0.009879 9 C 0.367042 0.000826 -0.000026 -0.000016 0.001987 0.000437 10 H -0.005329 -0.000085 0.000003 -0.000009 0.000006 0.000000 11 H -0.000137 -0.005788 0.000017 0.005781 -0.000093 0.000002 12 H -0.004805 -0.000144 -0.000006 0.000003 -0.006576 0.006218 13 H 0.554191 0.000013 0.000000 0.000000 -0.000066 -0.000043 14 C 0.000013 5.202218 0.354040 0.353607 -0.026121 0.000119 15 H 0.000000 0.354040 0.546949 -0.040087 0.005400 -0.000120 16 H 0.000000 0.353607 -0.040087 0.553769 0.000098 0.000003 17 C -0.000066 -0.026121 0.005400 0.000098 5.223333 0.352354 18 H -0.000043 0.000119 -0.000120 0.000003 0.352354 0.552573 19 H 0.000007 0.005245 0.004064 -0.000117 0.349923 -0.040480 19 1 S -0.000070 2 O 0.000000 3 O -0.000096 4 C -0.000047 5 C 0.000003 6 C -0.010354 7 C -0.016492 8 C 0.005457 9 C -0.000293 10 H 0.000000 11 H -0.000006 12 H -0.000019 13 H 0.000007 14 C 0.005245 15 H 0.004064 16 H -0.000117 17 C 0.349923 18 H -0.040480 19 H 0.552394 Mulliken charges: 1 1 S 0.921274 2 O -0.550589 3 O -0.567455 4 C -0.071551 5 C -0.469992 6 C 0.192790 7 C 0.230672 8 C -0.022208 9 C -0.091854 10 H 0.161876 11 H 0.177282 12 H 0.156297 13 H 0.156553 14 C -0.407678 15 H 0.154674 16 H 0.149998 17 C -0.420811 18 H 0.149839 19 H 0.150882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.921274 2 O -0.550589 3 O -0.567455 4 C 0.090324 5 C -0.292710 6 C 0.192790 7 C 0.230672 8 C 0.134090 9 C 0.064699 14 C -0.103006 17 C -0.120090 APT charges: 1 1 S 1.085556 2 O -0.667543 3 O -0.736070 4 C -0.017416 5 C -0.064487 6 C 0.083113 7 C 0.034805 8 C 0.431436 9 C -0.083185 10 H 0.033606 11 H -0.003457 12 H -0.027409 13 H 0.038271 14 C -0.126758 15 H 0.037633 16 H 0.030053 17 C -0.113861 18 H 0.032448 19 H 0.033264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.085556 2 O -0.667543 3 O -0.736070 4 C 0.016190 5 C -0.067944 6 C 0.083113 7 C 0.034805 8 C 0.404028 9 C -0.044914 14 C -0.059072 17 C -0.048149 Electronic spatial extent (au): = 1572.1079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6249 Y= 0.4559 Z= 1.6442 Tot= 4.0063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7478 YY= -62.0069 ZZ= -70.1332 XY= -1.7660 XZ= -3.5790 YZ= -0.2468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7852 YY= 7.9557 ZZ= -0.1705 XY= -1.7660 XZ= -3.5790 YZ= -0.2468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9059 YYY= -4.9304 ZZZ= 2.8014 XYY= -0.6703 XXY= 2.4730 XXZ= -7.8460 XZZ= -14.3878 YZZ= -1.2476 YYZ= 2.2442 XYZ= 2.0225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.2935 YYYY= -524.7953 ZZZZ= -359.8021 XXXY= 6.0282 XXXZ= -14.6234 YYYX= -6.7218 YYYZ= 6.6334 ZZZX= -3.3832 ZZZY= -2.0231 XXYY= -268.1489 XXZZ= -249.0072 YYZZ= -155.9901 XXYZ= 2.4610 YYXZ= -8.3695 ZZXY= -3.4230 N-N= 7.292516554303D+02 E-N=-3.475055102396D+03 KE= 8.525453186550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.022628 120.980574 2 O -19.179623 29.027026 3 O -19.130753 29.029530 4 O -10.263729 15.893066 5 O -10.232192 15.887926 6 O -10.221445 15.882084 7 O -10.215227 15.881546 8 O -10.211573 15.880291 9 O -10.206344 15.881593 10 O -10.200701 15.879145 11 O -10.197916 15.879083 12 O -8.063592 18.515052 13 O -6.028986 17.504967 14 O -6.026068 17.509811 15 O -6.021010 17.524408 16 O -1.065920 2.509126 17 O -1.000011 2.734968 18 O -0.869870 1.592088 19 O -0.798272 1.600096 20 O -0.792786 1.685965 21 O -0.722698 1.807487 22 O -0.679483 1.576718 23 O -0.642000 2.204378 24 O -0.620588 1.449541 25 O -0.563615 1.509160 26 O -0.528506 1.133625 27 O -0.509098 1.579955 28 O -0.490739 1.402309 29 O -0.485372 1.438886 30 O -0.455930 1.344226 31 O -0.445152 1.906866 32 O -0.431171 1.341525 33 O -0.426145 1.330820 34 O -0.418358 1.710205 35 O -0.387147 1.710852 36 O -0.379764 1.552232 37 O -0.373375 1.757875 38 O -0.353871 1.573705 39 O -0.331310 1.515385 40 O -0.302868 2.009717 41 O -0.286711 2.250756 42 O -0.272102 1.424003 43 O -0.257136 1.778958 44 O -0.229742 1.685131 45 V -0.047575 1.437676 46 V -0.027904 1.712118 47 V 0.008087 2.494743 48 V 0.051512 1.756271 49 V 0.058597 2.015017 50 V 0.080242 1.042482 51 V 0.104626 1.164528 52 V 0.107831 1.123106 53 V 0.119775 2.118757 54 V 0.138353 1.345471 55 V 0.156057 1.327427 56 V 0.160029 1.196170 57 V 0.171462 1.388736 58 V 0.190104 1.269993 59 V 0.199515 1.808109 60 V 0.207333 1.805602 61 V 0.247981 1.652071 62 V 0.254628 1.859833 63 V 0.301636 1.920640 64 V 0.319556 1.333824 65 V 0.332954 1.652184 66 V 0.348919 2.206358 67 V 0.367742 1.839629 68 V 0.385901 2.055497 69 V 0.398224 1.725384 70 V 0.418567 2.475827 71 V 0.421226 1.903233 72 V 0.475399 1.831462 73 V 0.493529 1.910492 74 V 0.515901 2.055876 75 V 0.526799 2.151952 76 V 0.533638 2.029501 77 V 0.561493 2.336972 78 V 0.568099 2.221387 79 V 0.576190 2.491680 80 V 0.593070 2.233029 81 V 0.626655 2.232258 82 V 0.636939 2.248966 83 V 0.641539 2.507333 84 V 0.658075 2.137904 85 V 0.662782 2.220114 86 V 0.678110 2.623130 87 V 0.693071 2.462135 88 V 0.705271 2.239746 89 V 0.752431 2.486861 90 V 0.779726 2.539093 91 V 0.800474 2.614777 92 V 0.808586 2.600375 93 V 0.818990 2.605396 94 V 0.822795 2.621291 95 V 0.837100 2.667059 96 V 0.848239 2.857902 97 V 0.852250 2.462539 98 V 0.881446 2.764864 99 V 0.896904 2.493945 100 V 0.906130 2.648135 101 V 0.918394 2.538009 102 V 0.947029 2.669888 103 V 0.953158 2.485388 104 V 0.972403 2.610191 105 V 0.989443 2.708147 106 V 1.001560 2.756203 107 V 1.008941 2.569476 108 V 1.051212 2.887146 109 V 1.074937 2.939768 110 V 1.097893 3.033745 111 V 1.119658 2.747394 112 V 1.142640 3.018752 113 V 1.161137 2.999901 114 V 1.164724 2.553781 115 V 1.189372 2.715093 116 V 1.205749 2.832891 117 V 1.230936 2.503563 118 V 1.302955 2.551073 119 V 1.308812 2.671267 120 V 1.334848 2.567104 121 V 1.407765 2.674538 122 V 1.424183 2.652500 123 V 1.466613 2.881812 124 V 1.533140 2.819500 125 V 1.555229 2.831280 126 V 1.595306 2.805377 127 V 1.629706 2.878221 128 V 1.670541 2.882657 129 V 1.692334 2.940870 130 V 1.705704 3.090828 131 V 1.724327 3.097170 132 V 1.750677 3.165696 133 V 1.757787 2.976852 134 V 1.808445 3.216694 135 V 1.828789 2.892974 136 V 1.836821 2.940180 137 V 1.851231 3.087856 138 V 1.865276 3.314885 139 V 1.889714 3.175903 140 V 1.911037 3.315908 141 V 1.917331 3.421137 142 V 1.955301 3.477424 143 V 1.988062 3.540687 144 V 2.027899 3.655559 145 V 2.044200 3.416736 146 V 2.051080 3.376036 147 V 2.088223 3.517462 148 V 2.122292 3.459236 149 V 2.144393 3.596605 150 V 2.162275 3.517289 151 V 2.164956 3.529619 152 V 2.203324 3.695227 153 V 2.230915 3.643378 154 V 2.252366 3.741077 155 V 2.296510 3.717866 156 V 2.341611 3.883392 157 V 2.365405 3.941524 158 V 2.393706 3.880717 159 V 2.415929 4.015367 160 V 2.462047 3.924398 161 V 2.488081 4.105249 162 V 2.494857 4.004261 163 V 2.557041 4.217477 164 V 2.575912 4.205593 165 V 2.649036 4.397341 166 V 2.694865 4.477380 167 V 2.730434 4.375158 168 V 2.748299 4.418334 169 V 2.789045 4.975178 170 V 2.827226 4.638391 171 V 2.876294 4.543033 172 V 2.916913 4.615469 173 V 3.060221 4.860213 174 V 3.134413 4.951533 175 V 3.748849 10.264362 176 V 3.978555 11.911880 177 V 4.075861 11.230215 178 V 4.107657 10.140787 179 V 4.142149 10.103405 180 V 4.223049 10.424201 181 V 4.277909 10.325993 182 V 4.382419 10.251925 183 V 4.434431 10.461178 184 V 4.624046 10.404248 185 V 4.825005 11.750985 Total kinetic energy from orbitals= 8.525453186550D+02 Exact polarizability: 121.189 -2.906 110.791 -9.294 4.158 73.184 Approx polarizability: 197.489 -8.095 187.391 -13.994 14.819 121.342 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 --- -5.0710 -0.7736 -0.0032 -0.0013 0.0019 7.5726 Low frequencies --- 80.4749 122.2608 177.9039 Diagonal vibrational polarizability: 17.2757620 7.7712235 8.2817797 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 -- 80.4736 122.2604 177.9037 Red. masses -- 3.8961 6.5823 5.1846 Frc consts -- 0.0149 0.0580 0.0967 IR Inten -- 0.4499 1.2816 2.6245 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.05 0.06 0.12 0.05 0.01 0.06 0.04 0.04 2 8 0.01 -0.04 0.07 -0.04 0.30 -0.23 0.09 -0.23 -0.09 3 8 0.03 0.12 -0.07 -0.05 -0.12 0.14 0.17 0.17 -0.04 4 6 0.02 -0.07 -0.02 0.01 -0.16 0.08 -0.11 0.03 0.07 5 6 0.03 -0.03 0.05 -0.01 -0.11 0.14 0.03 0.03 0.13 6 6 -0.01 -0.01 -0.04 -0.06 -0.03 0.04 0.01 -0.03 0.09 7 6 0.02 -0.02 0.04 -0.01 0.00 0.02 0.00 -0.04 0.10 8 6 -0.01 0.02 -0.09 0.04 -0.06 0.06 -0.03 0.01 0.11 9 6 -0.02 -0.05 -0.09 0.08 -0.13 0.07 -0.19 0.02 0.04 10 1 0.04 -0.12 0.00 0.00 -0.20 0.08 -0.20 0.02 0.03 11 1 0.05 -0.04 0.10 -0.03 -0.14 0.18 0.06 0.05 0.11 12 1 -0.03 0.03 -0.15 0.08 -0.04 0.02 -0.07 -0.01 0.12 13 1 -0.04 -0.08 -0.15 0.11 -0.15 0.04 -0.35 0.00 -0.03 14 6 -0.10 0.01 -0.27 -0.23 0.04 -0.18 -0.05 -0.02 -0.14 15 1 -0.16 0.00 -0.41 -0.32 0.12 -0.36 -0.10 -0.05 -0.26 16 1 -0.11 0.03 -0.34 -0.29 0.01 -0.19 -0.05 0.01 -0.22 17 6 0.07 -0.06 0.29 -0.01 0.10 -0.09 -0.08 -0.01 -0.24 18 1 0.11 -0.06 0.33 0.04 0.12 -0.14 -0.16 -0.01 -0.32 19 1 0.08 -0.08 0.46 -0.06 0.16 -0.13 -0.08 -0.01 -0.46 4 5 6 A A A Frequencies -- 237.8958 309.2235 318.1038 Red. masses -- 6.3105 2.9053 6.6031 Frc consts -- 0.2104 0.1637 0.3937 IR Inten -- 3.4892 1.2437 1.4674 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.05 -0.03 0.07 0.01 -0.01 -0.14 0.03 0.01 2 8 0.17 0.19 0.37 0.10 -0.02 0.03 -0.17 0.13 0.02 3 8 0.07 -0.09 -0.05 0.01 0.00 -0.05 0.25 0.22 0.02 4 6 -0.24 -0.02 -0.14 0.07 0.02 0.03 -0.07 0.00 -0.05 5 6 -0.04 -0.02 -0.11 -0.02 -0.02 -0.04 -0.12 -0.06 -0.15 6 6 0.00 -0.01 0.03 -0.02 0.03 -0.02 -0.03 -0.14 -0.06 7 6 0.02 0.00 0.05 -0.03 0.01 -0.03 0.17 -0.12 0.06 8 6 0.04 -0.05 0.03 -0.04 0.02 -0.02 0.12 -0.04 0.09 9 6 -0.17 -0.03 -0.06 0.04 0.02 0.02 0.16 0.01 0.10 10 1 -0.48 -0.01 -0.27 0.22 0.06 0.10 -0.08 0.05 -0.06 11 1 -0.09 -0.02 -0.15 -0.04 -0.01 -0.06 0.02 -0.03 -0.11 12 1 0.10 -0.05 0.07 -0.02 0.01 0.01 -0.03 -0.06 0.04 13 1 -0.34 -0.03 -0.10 0.17 0.03 0.07 0.38 0.04 0.23 14 6 -0.09 0.03 -0.03 -0.19 0.15 0.09 -0.13 -0.08 0.03 15 1 -0.09 0.11 -0.01 -0.17 0.38 0.15 -0.02 0.03 0.27 16 1 -0.19 0.01 -0.08 -0.41 0.03 0.15 -0.33 -0.12 -0.12 17 6 0.02 0.10 -0.04 -0.09 -0.22 0.00 0.14 -0.10 -0.09 18 1 0.10 0.13 -0.07 -0.31 -0.30 0.08 0.11 -0.12 -0.05 19 1 -0.04 0.18 -0.09 0.06 -0.39 -0.07 0.14 -0.08 -0.29 7 8 9 A A A Frequencies -- 360.3413 390.1718 410.2374 Red. masses -- 3.2379 3.7223 4.0157 Frc consts -- 0.2477 0.3339 0.3982 IR Inten -- 3.2313 4.2805 5.5394 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.04 0.00 0.04 0.08 0.10 0.06 0.09 0.05 2 8 -0.10 0.01 -0.03 0.02 -0.10 -0.07 0.10 -0.10 -0.01 3 8 -0.05 -0.04 0.09 -0.09 -0.02 0.12 -0.06 0.00 0.13 4 6 -0.08 -0.04 -0.07 -0.06 0.05 -0.06 -0.21 -0.07 -0.12 5 6 0.10 0.02 0.07 0.07 -0.01 -0.08 -0.17 0.00 -0.07 6 6 0.12 0.09 0.05 0.03 -0.08 -0.19 -0.09 0.04 0.00 7 6 0.11 0.08 0.02 0.06 -0.09 -0.14 -0.03 0.08 -0.04 8 6 0.11 0.07 0.02 -0.01 -0.05 0.01 0.06 0.05 -0.02 9 6 -0.03 -0.03 -0.07 -0.09 0.02 0.00 0.20 0.00 0.03 10 1 -0.40 -0.11 -0.23 -0.23 0.11 -0.16 -0.36 -0.13 -0.20 11 1 0.08 0.00 0.10 0.23 0.04 -0.06 -0.18 -0.03 -0.01 12 1 0.17 0.11 -0.02 -0.12 -0.09 0.03 0.08 0.08 -0.08 13 1 -0.32 -0.07 -0.23 -0.32 0.03 -0.04 0.45 0.00 0.10 14 6 0.03 0.15 -0.02 -0.09 0.03 0.08 0.07 -0.07 -0.04 15 1 0.02 0.20 -0.06 -0.06 0.31 0.17 0.09 -0.32 -0.03 16 1 -0.03 0.13 -0.05 -0.28 -0.13 0.27 0.27 0.05 -0.13 17 6 0.04 -0.16 -0.04 0.14 0.04 0.01 -0.06 -0.06 0.01 18 1 -0.23 -0.23 -0.04 0.38 0.04 0.19 -0.24 -0.11 0.02 19 1 0.23 -0.37 -0.10 0.00 0.21 -0.01 0.07 -0.21 0.02 10 11 12 A A A Frequencies -- 455.5482 511.9293 520.6392 Red. masses -- 4.6444 3.8379 4.8100 Frc consts -- 0.5679 0.5926 0.7682 IR Inten -- 8.4105 3.0670 15.9401 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.06 -0.12 -0.03 0.08 -0.02 0.07 -0.06 0.20 2 8 0.07 -0.08 0.05 0.03 -0.06 0.00 -0.08 0.04 -0.09 3 8 -0.18 -0.04 0.00 -0.07 0.00 0.10 0.00 -0.12 -0.08 4 6 -0.06 0.07 0.01 0.15 -0.06 -0.11 0.01 0.11 0.00 5 6 0.05 0.03 0.07 -0.02 -0.03 -0.19 -0.14 0.04 -0.11 6 6 0.11 -0.15 0.26 0.06 0.06 0.02 -0.01 -0.03 0.11 7 6 0.10 -0.09 0.05 0.02 -0.04 0.27 0.07 0.00 0.09 8 6 -0.04 0.04 -0.07 -0.05 -0.05 0.03 0.01 0.05 -0.15 9 6 0.12 0.12 0.02 -0.07 -0.16 -0.02 -0.07 0.15 -0.15 10 1 -0.05 0.01 0.02 0.39 0.09 0.00 0.23 0.08 0.11 11 1 0.12 0.08 0.00 -0.05 -0.09 -0.06 -0.17 0.08 -0.24 12 1 -0.14 0.01 -0.05 0.01 0.03 -0.12 0.09 0.01 0.00 13 1 0.28 0.12 0.07 -0.01 -0.12 0.08 0.05 0.16 -0.11 14 6 -0.12 -0.06 0.00 0.04 0.08 -0.02 -0.03 -0.05 -0.02 15 1 -0.19 0.09 -0.12 0.23 0.07 0.38 0.10 -0.17 0.24 16 1 -0.32 -0.11 -0.12 -0.21 0.13 -0.46 -0.14 0.04 -0.42 17 6 0.12 0.00 -0.04 -0.04 0.04 -0.02 0.05 -0.02 -0.04 18 1 0.15 0.15 -0.48 -0.04 0.08 -0.14 -0.10 0.06 -0.40 19 1 0.10 0.00 0.33 -0.08 0.10 -0.18 0.15 -0.15 0.17 13 14 15 A A A Frequencies -- 605.7005 618.0539 633.0131 Red. masses -- 4.9509 3.7890 7.2674 Frc consts -- 1.0702 0.8528 1.7158 IR Inten -- 10.3663 7.6099 62.1334 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.08 0.02 0.01 -0.03 0.08 -0.10 0.23 0.03 2 8 -0.02 0.02 -0.02 -0.07 0.01 -0.05 -0.04 -0.05 0.02 3 8 0.04 0.11 0.13 0.02 0.01 -0.14 0.15 -0.37 -0.21 4 6 0.12 0.10 -0.25 -0.16 -0.03 -0.08 0.01 0.02 -0.06 5 6 0.11 0.20 0.05 0.10 -0.04 -0.07 0.05 0.13 0.14 6 6 -0.04 -0.06 0.05 0.20 0.04 0.05 -0.05 0.01 -0.03 7 6 -0.15 -0.08 0.07 -0.09 -0.06 -0.01 -0.03 -0.04 0.10 8 6 0.07 -0.14 -0.03 -0.13 -0.07 0.00 0.12 -0.16 -0.01 9 6 0.15 0.03 -0.12 0.09 -0.04 0.14 0.07 0.02 -0.02 10 1 -0.24 -0.07 -0.42 -0.16 0.10 -0.10 -0.09 -0.08 -0.10 11 1 0.15 0.18 0.11 0.04 -0.05 -0.08 0.17 0.12 0.26 12 1 0.02 -0.09 -0.17 -0.13 -0.08 0.02 0.37 -0.19 0.23 13 1 -0.27 0.12 -0.08 0.46 0.02 0.35 -0.01 0.10 0.09 14 6 -0.08 -0.06 0.03 0.09 0.15 -0.03 -0.02 -0.01 0.01 15 1 -0.11 0.06 0.00 0.01 0.39 -0.17 -0.01 -0.01 0.03 16 1 -0.18 -0.13 0.08 -0.06 0.06 0.06 0.02 -0.02 0.08 17 6 -0.19 0.02 0.04 -0.08 0.03 0.02 -0.06 -0.01 0.01 18 1 -0.13 0.09 -0.15 0.10 0.13 -0.15 -0.07 -0.09 0.26 19 1 -0.24 0.07 0.19 -0.20 0.15 0.24 -0.08 0.04 -0.37 16 17 18 A A A Frequencies -- 705.2374 723.8309 751.7812 Red. masses -- 1.8404 1.5683 1.7275 Frc consts -- 0.5393 0.4841 0.5753 IR Inten -- 4.0502 14.4370 4.5711 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.01 0.02 -0.04 0.00 0.00 0.00 -0.02 2 8 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 3 8 -0.10 0.03 -0.13 -0.05 0.03 0.00 0.05 -0.01 0.03 4 6 0.03 0.00 0.05 -0.06 0.00 -0.03 -0.03 -0.02 0.04 5 6 0.04 -0.05 0.01 -0.02 0.08 0.10 -0.04 0.08 0.10 6 6 -0.02 -0.01 -0.05 -0.01 0.03 0.01 -0.04 0.07 -0.06 7 6 0.00 0.01 0.05 0.03 -0.05 0.04 0.00 -0.06 -0.07 8 6 0.02 0.04 0.04 -0.05 -0.04 -0.04 -0.04 -0.08 -0.03 9 6 0.11 0.01 0.07 0.01 0.03 -0.06 -0.01 -0.02 0.02 10 1 -0.48 -0.05 -0.21 0.15 -0.10 0.09 -0.04 -0.10 0.04 11 1 0.04 -0.04 -0.02 -0.05 0.06 0.11 -0.05 0.05 0.17 12 1 -0.01 0.05 0.00 -0.13 -0.05 -0.07 -0.11 -0.13 0.00 13 1 -0.35 -0.04 -0.16 0.33 0.06 0.09 -0.01 0.00 0.05 14 6 -0.01 -0.03 0.00 0.01 0.03 0.00 0.03 0.07 0.00 15 1 0.21 -0.09 0.45 0.07 0.00 0.11 0.25 -0.02 0.45 16 1 -0.20 0.02 -0.40 -0.01 0.07 -0.13 -0.11 0.14 -0.39 17 6 -0.02 0.01 0.01 0.05 -0.02 -0.01 0.04 -0.03 -0.01 18 1 -0.02 -0.02 0.14 0.22 -0.15 0.52 0.08 0.11 -0.44 19 1 -0.04 0.04 -0.15 -0.08 0.17 -0.57 0.06 -0.07 0.43 19 20 21 A A A Frequencies -- 759.1949 773.3768 827.1300 Red. masses -- 2.2961 3.2095 2.4534 Frc consts -- 0.7797 1.1310 0.9889 IR Inten -- 5.1120 3.8174 58.0680 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.02 -0.01 2 8 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 3 8 0.10 -0.05 0.09 0.02 0.01 0.00 0.09 -0.04 0.09 4 6 -0.07 -0.03 0.02 0.09 0.03 -0.03 0.04 -0.02 0.14 5 6 0.11 -0.04 0.01 -0.08 0.01 -0.07 -0.11 -0.03 -0.05 6 6 0.07 -0.08 0.00 0.06 0.01 0.28 0.07 0.02 0.01 7 6 -0.07 0.06 -0.08 -0.04 0.04 -0.26 -0.03 -0.12 0.04 8 6 -0.02 0.14 -0.04 0.04 -0.11 0.04 -0.09 0.05 -0.10 9 6 -0.04 0.03 -0.05 -0.02 -0.04 0.05 0.10 0.08 -0.05 10 1 0.14 0.03 0.12 0.01 0.06 -0.08 -0.37 -0.24 -0.05 11 1 0.27 0.00 0.04 -0.18 -0.03 -0.05 -0.22 -0.01 -0.17 12 1 0.11 0.14 0.05 -0.01 -0.12 0.01 -0.14 -0.01 -0.02 13 1 0.31 -0.02 -0.06 -0.39 0.00 0.04 -0.34 -0.04 -0.40 14 6 -0.01 -0.07 -0.01 -0.01 0.02 0.00 0.05 0.06 -0.02 15 1 0.18 0.05 0.40 -0.01 -0.14 -0.02 -0.01 0.21 -0.14 16 1 -0.39 -0.09 -0.44 -0.08 0.16 -0.48 0.03 0.01 0.13 17 6 -0.10 0.04 0.03 0.02 -0.01 -0.01 -0.04 -0.04 0.00 18 1 -0.06 -0.02 0.25 0.16 -0.14 0.51 0.26 0.01 0.08 19 1 -0.13 0.07 -0.02 0.00 0.02 -0.05 -0.27 0.24 -0.12 22 23 24 A A A Frequencies -- 898.5483 921.7912 923.0561 Red. masses -- 3.1622 1.4485 1.3569 Frc consts -- 1.5043 0.7251 0.6812 IR Inten -- 56.4940 3.2633 77.3678 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.11 0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.05 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.10 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 6 6 0.08 -0.02 -0.04 -0.03 0.01 -0.06 0.02 -0.01 0.03 7 6 -0.06 -0.05 -0.02 0.02 -0.01 0.06 0.01 -0.02 0.04 8 6 0.27 -0.08 0.14 -0.02 0.01 -0.01 0.01 0.00 0.00 9 6 -0.03 0.07 -0.12 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.25 -0.22 0.27 -0.03 -0.01 -0.02 0.01 -0.01 0.01 11 1 -0.12 0.03 -0.09 0.02 0.02 0.02 -0.02 0.01 -0.02 12 1 0.30 -0.07 0.16 -0.01 0.02 -0.02 0.02 0.01 -0.01 13 1 0.18 0.03 -0.14 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.09 0.01 -0.01 0.06 -0.02 0.12 -0.04 0.01 -0.10 15 1 0.05 0.43 -0.07 -0.25 0.07 -0.50 0.20 -0.03 0.40 16 1 -0.28 -0.14 -0.03 -0.23 0.05 -0.44 0.17 -0.07 0.40 17 6 -0.09 -0.03 0.01 -0.01 0.03 -0.11 -0.03 0.03 -0.12 18 1 0.12 0.05 -0.08 0.06 -0.11 0.39 0.11 -0.13 0.48 19 1 -0.25 0.14 0.19 0.10 -0.13 0.44 0.07 -0.13 0.53 25 26 27 A A A Frequencies -- 954.2267 961.0431 971.7001 Red. masses -- 1.6973 1.5730 3.0973 Frc consts -- 0.9105 0.8560 1.7230 IR Inten -- 0.3932 4.1150 2.8928 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.05 4 6 0.08 0.03 0.00 -0.07 -0.01 -0.11 0.12 -0.04 -0.07 5 6 0.06 -0.12 0.00 0.03 -0.03 0.01 -0.10 0.20 0.01 6 6 -0.05 0.04 0.02 -0.03 0.02 0.00 0.02 -0.03 0.01 7 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 -0.05 8 6 0.02 0.01 0.06 -0.01 0.09 0.07 -0.06 0.22 0.14 9 6 -0.07 0.06 -0.09 0.09 0.03 0.01 -0.05 -0.13 0.02 10 1 -0.39 0.03 -0.25 0.56 0.13 0.20 -0.26 -0.14 -0.26 11 1 0.02 -0.16 0.04 0.03 -0.08 0.13 -0.15 0.14 0.14 12 1 -0.02 -0.05 0.17 0.00 0.06 0.17 0.08 0.26 0.17 13 1 0.51 0.08 0.10 -0.39 -0.04 -0.27 0.32 -0.18 0.02 14 6 -0.04 0.05 0.03 -0.03 0.03 0.02 0.01 -0.07 -0.02 15 1 -0.05 -0.33 -0.01 -0.04 -0.22 -0.02 0.00 0.19 0.00 16 1 0.26 0.25 -0.13 0.16 0.15 -0.08 -0.18 -0.20 0.13 17 6 -0.01 -0.05 -0.02 -0.01 -0.06 -0.02 0.03 -0.08 -0.01 18 1 0.25 0.02 -0.04 0.31 0.03 -0.07 0.36 0.04 -0.12 19 1 -0.17 0.13 0.13 -0.21 0.17 0.12 -0.19 0.19 0.07 28 29 30 A A A Frequencies -- 1009.5414 1044.6862 1148.3821 Red. masses -- 2.1121 1.7405 1.3552 Frc consts -- 1.2683 1.1192 1.0530 IR Inten -- 6.0600 3.4288 9.6125 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.02 -0.03 3 8 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.10 -0.03 -0.08 0.08 0.01 0.00 0.03 5 6 -0.06 -0.09 0.05 0.08 0.12 -0.10 -0.10 0.01 -0.07 6 6 0.03 -0.02 -0.01 -0.01 0.00 0.01 0.03 -0.02 0.01 7 6 0.01 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 -0.13 -0.03 0.15 -0.04 -0.03 0.09 0.00 -0.01 -0.01 9 6 0.05 0.09 -0.10 0.04 -0.02 -0.06 0.00 0.01 0.01 10 1 0.04 -0.19 -0.09 0.01 -0.34 0.13 -0.06 0.05 -0.01 11 1 -0.17 -0.21 0.25 0.27 0.33 -0.42 0.73 0.01 0.64 12 1 -0.35 -0.22 0.45 -0.17 -0.14 0.24 0.00 -0.03 0.02 13 1 0.00 0.09 -0.14 0.16 -0.19 -0.34 0.01 -0.04 -0.09 14 6 0.05 -0.02 -0.03 -0.06 0.02 0.03 0.00 0.03 0.00 15 1 0.06 0.21 0.03 -0.07 -0.25 -0.02 -0.01 -0.01 -0.04 16 1 -0.15 -0.13 0.04 0.16 0.15 -0.05 0.09 0.07 0.02 17 6 0.03 0.07 0.01 0.01 0.03 0.01 -0.01 0.01 0.00 18 1 -0.32 -0.02 0.02 -0.13 0.00 0.00 -0.02 0.00 0.01 19 1 0.28 -0.22 -0.01 0.11 -0.09 0.00 -0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1157.1790 1177.8520 1223.0837 Red. masses -- 1.1159 6.8874 2.4323 Frc consts -- 0.8804 5.6297 2.1438 IR Inten -- 0.2556 212.1136 2.1984 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 -0.24 -0.05 0.10 0.01 0.00 0.00 2 8 -0.01 0.00 0.01 0.44 0.13 -0.18 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.02 0.03 -0.01 0.00 -0.02 -0.02 -0.03 0.02 5 6 0.01 0.02 0.00 0.09 -0.01 0.04 0.07 -0.03 -0.05 6 6 -0.03 0.02 0.02 -0.04 0.02 0.02 -0.16 0.11 0.08 7 6 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.05 0.19 0.03 8 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.04 -0.08 -0.01 9 6 0.01 -0.03 0.00 0.01 -0.02 0.00 0.02 0.02 -0.03 10 1 -0.05 0.66 -0.07 0.03 0.06 0.00 -0.01 0.01 0.02 11 1 -0.16 -0.08 0.11 -0.55 0.01 -0.54 0.33 0.07 -0.08 12 1 -0.13 -0.11 0.09 0.11 -0.04 0.17 -0.24 -0.17 0.08 13 1 0.24 -0.34 -0.51 0.02 -0.05 -0.05 -0.03 0.05 0.03 14 6 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.07 -0.08 -0.04 15 1 0.01 0.09 0.00 0.02 0.06 0.03 0.06 0.33 0.00 16 1 -0.06 -0.05 0.02 -0.10 -0.08 0.00 -0.33 -0.32 0.13 17 6 0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.11 -0.03 18 1 -0.07 -0.01 0.02 0.05 0.00 0.00 0.46 0.02 -0.08 19 1 0.06 -0.04 -0.03 0.02 -0.01 0.00 -0.23 0.17 0.09 34 35 36 A A A Frequencies -- 1282.5298 1303.1220 1316.8686 Red. masses -- 2.4835 1.3410 1.6590 Frc consts -- 2.4069 1.3417 1.6951 IR Inten -- 2.0678 1.1472 0.9968 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.02 0.01 -0.02 0.04 0.01 0.01 -0.01 0.00 4 6 0.00 0.07 0.00 -0.01 -0.03 0.02 0.02 0.02 -0.04 5 6 -0.09 -0.02 0.09 0.05 0.02 -0.06 -0.06 -0.09 0.08 6 6 0.13 -0.07 -0.07 -0.05 0.04 0.03 -0.10 0.01 0.05 7 6 0.04 0.18 0.03 -0.04 -0.05 0.00 -0.05 -0.10 -0.02 8 6 -0.15 -0.14 0.04 -0.07 -0.01 -0.05 -0.02 0.04 0.05 9 6 0.04 -0.03 -0.05 0.01 0.02 0.01 0.01 -0.02 -0.03 10 1 -0.05 0.31 -0.05 -0.02 -0.08 0.02 0.01 0.16 -0.07 11 1 0.04 0.16 -0.23 -0.08 -0.13 0.20 0.52 0.35 -0.49 12 1 0.63 0.13 -0.09 0.80 0.01 0.45 0.20 0.18 -0.14 13 1 0.09 -0.15 -0.28 -0.03 0.04 0.02 0.00 0.01 0.02 14 6 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.06 0.04 -0.02 15 1 -0.04 -0.21 0.00 0.01 0.05 -0.01 0.08 0.33 0.02 16 1 0.09 0.07 -0.03 -0.07 -0.06 0.03 0.06 0.06 -0.03 17 6 -0.01 -0.05 -0.01 0.04 0.01 -0.01 0.04 0.03 0.00 18 1 0.25 0.03 -0.05 0.07 0.00 0.00 -0.06 0.00 0.00 19 1 -0.12 0.08 0.07 0.16 -0.12 -0.08 0.18 -0.13 -0.05 37 38 39 A A A Frequencies -- 1325.2930 1399.9039 1464.1531 Red. masses -- 1.3700 1.7386 1.2173 Frc consts -- 1.4177 2.0074 1.5376 IR Inten -- 1.7537 7.4452 7.9389 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.02 -0.04 -0.02 0.02 0.13 -0.09 0.00 0.00 0.01 5 6 -0.05 0.00 0.06 -0.01 -0.06 0.03 0.03 0.02 -0.02 6 6 0.03 -0.03 -0.02 -0.02 0.00 0.00 -0.06 -0.06 0.02 7 6 0.03 0.02 0.01 0.01 0.02 0.01 0.08 0.01 -0.02 8 6 0.04 0.04 -0.11 0.02 -0.01 -0.08 -0.03 -0.02 0.01 9 6 0.00 -0.05 0.01 -0.06 0.00 0.15 0.00 0.01 0.00 10 1 -0.01 0.23 -0.07 0.09 -0.66 0.04 -0.01 -0.01 0.01 11 1 0.13 0.18 -0.23 0.07 0.01 -0.08 -0.10 -0.07 0.07 12 1 -0.10 -0.37 0.75 0.03 -0.11 0.15 0.12 0.04 -0.03 13 1 -0.11 0.08 0.23 0.23 -0.38 -0.48 0.00 0.01 -0.01 14 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 15 1 0.00 -0.01 0.00 0.02 0.06 0.01 0.02 0.50 0.06 16 1 0.07 0.06 -0.03 0.02 0.01 -0.01 0.39 0.23 -0.16 17 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 -0.01 18 1 -0.06 -0.01 0.03 0.01 -0.01 0.01 -0.45 -0.13 0.05 19 1 -0.12 0.09 0.02 -0.04 0.03 0.00 -0.32 0.35 0.16 40 41 42 A A A Frequencies -- 1488.6639 1675.5424 1701.9489 Red. masses -- 1.2354 5.6670 5.0831 Frc consts -- 1.6131 9.3738 8.6751 IR Inten -- 8.1105 1.9581 6.0220 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.12 0.42 0.13 -0.01 0.01 0.00 5 6 -0.02 -0.02 0.01 0.02 -0.05 -0.04 -0.03 -0.03 0.02 6 6 0.01 0.10 0.01 -0.02 0.01 0.01 0.16 0.37 -0.03 7 6 0.07 -0.06 -0.03 -0.02 -0.01 0.00 0.17 -0.12 -0.06 8 6 -0.02 0.00 0.01 -0.01 0.06 0.01 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.14 -0.38 -0.22 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 -0.06 -0.31 0.32 0.00 0.00 0.01 11 1 0.11 0.05 -0.05 -0.06 -0.19 0.22 0.14 0.06 -0.06 12 1 0.12 0.05 -0.02 -0.13 -0.07 0.26 0.07 0.02 -0.01 13 1 0.00 -0.01 -0.01 -0.16 -0.08 0.41 0.00 0.00 0.01 14 6 0.02 0.01 -0.01 0.01 0.00 0.00 -0.17 -0.31 0.04 15 1 0.00 -0.44 -0.05 0.00 0.03 0.00 -0.19 0.46 0.13 16 1 -0.41 -0.25 0.16 0.00 0.00 0.00 0.42 0.00 -0.18 17 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.16 0.06 0.04 18 1 -0.51 -0.13 0.05 -0.01 -0.01 0.00 0.14 0.16 -0.01 19 1 -0.29 0.34 0.14 0.01 0.01 0.00 0.09 -0.26 -0.05 43 44 45 A A A Frequencies -- 1727.8324 3144.0606 3145.4605 Red. masses -- 5.4861 1.0881 1.0893 Frc consts -- 9.6497 6.3375 6.3501 IR Inten -- 1.1376 16.5240 3.1748 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.01 0.02 -0.06 -0.02 -0.02 0.04 0.02 6 6 -0.15 -0.16 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.41 -0.09 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 0.00 0.02 0.01 -0.04 -0.02 0.02 -0.06 -0.03 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.03 -0.01 -0.06 -0.02 0.01 0.03 11 1 -0.08 -0.03 0.05 -0.25 0.71 0.30 0.17 -0.50 -0.21 12 1 0.16 0.07 -0.01 -0.14 0.51 0.22 -0.20 0.72 0.31 13 1 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.05 0.02 14 6 0.10 0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 -0.17 -0.09 -0.02 0.00 0.01 0.02 0.00 -0.01 16 1 -0.24 -0.02 0.13 0.02 -0.04 -0.01 -0.01 0.03 0.01 17 6 -0.34 0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.32 0.02 0.01 -0.03 -0.01 0.01 -0.05 -0.02 19 1 0.07 -0.44 -0.12 0.02 0.02 0.00 0.03 0.03 0.00 46 47 48 A A A Frequencies -- 3169.3423 3172.5353 3212.2675 Red. masses -- 1.0600 1.0589 1.0870 Frc consts -- 6.2734 6.2796 6.6085 IR Inten -- 5.5307 5.6113 2.4290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.03 -0.01 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.35 0.08 0.67 11 1 -0.01 0.02 0.01 -0.02 0.05 0.02 -0.02 0.06 0.02 12 1 -0.02 0.06 0.02 0.01 -0.03 -0.01 -0.01 0.05 0.02 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 0.56 -0.30 14 6 -0.01 -0.02 0.00 -0.03 -0.06 0.01 0.00 0.00 0.00 15 1 0.24 0.01 -0.11 0.56 0.01 -0.27 0.00 0.00 0.00 16 1 -0.11 0.23 0.08 -0.27 0.59 0.21 0.00 0.00 0.00 17 6 0.06 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 18 1 -0.13 0.61 0.19 0.06 -0.26 -0.08 0.00 0.00 0.00 19 1 -0.49 -0.43 -0.03 0.19 0.17 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3231.9284 3247.2294 3251.7960 Red. masses -- 1.1020 1.1166 1.1165 Frc consts -- 6.7818 6.9369 6.9559 IR Inten -- 11.6584 8.0338 5.7290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 -0.07 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 -0.01 0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.09 0.67 -0.35 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.07 0.04 0.04 15 1 0.00 0.00 0.00 0.19 0.01 -0.09 0.63 0.03 -0.30 16 1 0.00 0.00 0.00 0.08 -0.18 -0.06 0.24 -0.56 -0.19 17 6 0.00 0.00 0.00 0.03 0.09 0.02 -0.01 -0.03 -0.01 18 1 0.00 0.00 0.00 0.15 -0.62 -0.20 -0.05 0.18 0.06 19 1 -0.01 0.00 0.00 -0.51 -0.44 -0.03 0.17 0.14 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1069.944781892.962472137.56861 X 0.99950 0.01044 -0.02989 Y -0.01008 0.99988 0.01205 Z 0.03001 -0.01174 0.99948 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08095 0.04576 0.04052 Rotational constants (GHZ): 1.68676 0.95340 0.84430 Zero-point vibrational energy 376486.4 (Joules/Mol) 89.98241 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.78 175.91 255.96 342.28 444.90 (Kelvin) 457.68 518.45 561.37 590.24 655.43 736.55 749.08 871.47 889.24 910.76 1014.68 1041.43 1081.64 1092.31 1112.72 1190.05 1292.81 1326.25 1328.07 1372.92 1382.72 1398.06 1452.50 1503.07 1652.26 1664.92 1694.66 1759.74 1845.27 1874.90 1894.68 1906.80 2014.15 2106.59 2141.85 2410.73 2448.72 2485.96 4523.60 4525.61 4559.97 4564.57 4621.73 4650.02 4672.03 4678.60 Zero-point correction= 0.143396 (Hartree/Particle) Thermal correction to Energy= 0.152749 Thermal correction to Enthalpy= 0.153693 Thermal correction to Gibbs Free Energy= 0.109050 Sum of electronic and zero-point Energies= -858.033890 Sum of electronic and thermal Energies= -858.024537 Sum of electronic and thermal Enthalpies= -858.023593 Sum of electronic and thermal Free Energies= -858.068236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.852 37.653 93.960 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.850 Vibrational 94.074 31.691 22.845 Vibration 1 0.600 1.962 3.879 Vibration 2 0.610 1.931 3.064 Vibration 3 0.628 1.870 2.350 Vibration 4 0.656 1.783 1.819 Vibration 5 0.699 1.656 1.366 Vibration 6 0.705 1.639 1.320 Vibration 7 0.735 1.554 1.121 Vibration 8 0.758 1.491 0.999 Vibration 9 0.774 1.448 0.926 Vibration 10 0.814 1.349 0.779 Vibration 11 0.867 1.224 0.629 Vibration 12 0.876 1.204 0.608 Vibration 13 0.964 1.020 0.440 Vibration 14 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.692875D-50 -50.159345 -115.496160 Total V=0 0.628267D+16 15.798144 36.376571 Vib (Bot) 0.108663D-63 -63.963917 -147.282362 Vib (Bot) 1 0.255896D+01 0.408063 0.939600 Vib (Bot) 2 0.167061D+01 0.222876 0.513190 Vib (Bot) 3 0.112980D+01 0.053001 0.122039 Vib (Bot) 4 0.825017D+00 -0.083537 -0.192351 Vib (Bot) 5 0.611784D+00 -0.213402 -0.491376 Vib (Bot) 6 0.591615D+00 -0.227961 -0.524899 Vib (Bot) 7 0.508543D+00 -0.293672 -0.676206 Vib (Bot) 8 0.460077D+00 -0.337170 -0.776362 Vib (Bot) 9 0.431191D+00 -0.365330 -0.841203 Vib (Bot) 10 0.374742D+00 -0.426268 -0.981519 Vib (Bot) 11 0.317632D+00 -0.498076 -1.146862 Vib (Bot) 12 0.309848D+00 -0.508851 -1.171672 Vib (Bot) 13 0.245078D+00 -0.610696 -1.406180 Vib (Bot) 14 0.237101D+00 -0.625067 -1.439271 Vib (V=0) 0.985307D+02 1.993572 4.590368 Vib (V=0) 1 0.310735D+01 0.492390 1.133769 Vib (V=0) 2 0.224383D+01 0.350990 0.808184 Vib (V=0) 3 0.173549D+01 0.239423 0.551292 Vib (V=0) 4 0.146470D+01 0.165750 0.381653 Vib (V=0) 5 0.129011D+01 0.110628 0.254730 Vib (V=0) 6 0.127460D+01 0.105375 0.242634 Vib (V=0) 7 0.121317D+01 0.083923 0.193239 Vib (V=0) 8 0.117946D+01 0.071685 0.165060 Vib (V=0) 9 0.116025D+01 0.064550 0.148633 Vib (V=0) 10 0.112484D+01 0.051093 0.117645 Vib (V=0) 11 0.109236D+01 0.038366 0.088340 Vib (V=0) 12 0.108822D+01 0.036718 0.084546 Vib (V=0) 13 0.105683D+01 0.024006 0.055277 Vib (V=0) 14 0.105337D+01 0.022580 0.051993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.744832D+06 5.872058 13.520914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005226 0.000061749 -0.000032171 2 8 -0.000047681 -0.000036339 -0.000007947 3 8 -0.000009891 -0.000085932 0.000014065 4 6 -0.000023875 0.000080814 0.000003178 5 6 0.000104224 -0.000035234 0.000132670 6 6 -0.000006805 0.000010574 -0.000018743 7 6 -0.000055812 -0.000017906 0.000000094 8 6 0.000052978 0.000052547 -0.000029576 9 6 0.000008394 -0.000054036 -0.000035762 10 1 -0.000015505 0.000001336 -0.000002836 11 1 -0.000010085 0.000015167 -0.000024609 12 1 0.000010657 0.000003947 -0.000012266 13 1 -0.000009137 0.000007199 0.000008757 14 6 0.000019828 0.000047760 0.000012522 15 1 0.000001146 -0.000023625 0.000001685 16 1 -0.000022542 -0.000014100 0.000000375 17 6 0.000035951 -0.000012211 -0.000028800 18 1 -0.000024259 -0.000007857 0.000006082 19 1 -0.000012814 0.000006148 0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132670 RMS 0.000036707 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063944 RMS 0.000017433 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00377 0.00812 0.01019 0.01182 0.01340 Eigenvalues --- 0.02167 0.02315 0.02728 0.02807 0.03320 Eigenvalues --- 0.03665 0.03752 0.04094 0.04435 0.05483 Eigenvalues --- 0.06244 0.07038 0.09219 0.09912 0.10595 Eigenvalues --- 0.10709 0.11024 0.11227 0.11296 0.11923 Eigenvalues --- 0.12757 0.12971 0.15898 0.16179 0.16588 Eigenvalues --- 0.17642 0.18459 0.20490 0.21411 0.24982 Eigenvalues --- 0.25953 0.27116 0.31121 0.31931 0.34964 Eigenvalues --- 0.35064 0.36239 0.36380 0.36515 0.36611 Eigenvalues --- 0.36632 0.36809 0.53633 0.55780 0.60825 Eigenvalues --- 0.62505 Angle between quadratic step and forces= 58.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063932 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80492 0.00005 0.00000 0.00006 0.00006 2.80498 R2 3.19016 0.00003 0.00000 0.00019 0.00019 3.19035 R3 3.68242 0.00006 0.00000 0.00138 0.00138 3.68380 R4 2.80834 -0.00002 0.00000 -0.00006 -0.00006 2.80828 R5 2.81982 -0.00004 0.00000 -0.00035 -0.00035 2.81947 R6 2.53382 0.00006 0.00000 0.00016 0.00016 2.53398 R7 2.05040 0.00000 0.00000 0.00002 0.00002 2.05041 R8 2.85603 -0.00001 0.00000 -0.00019 -0.00019 2.85584 R9 2.06142 0.00001 0.00000 0.00001 0.00001 2.06143 R10 2.80214 0.00003 0.00000 -0.00001 -0.00001 2.80213 R11 2.53353 0.00001 0.00000 0.00004 0.00004 2.53358 R12 2.86707 -0.00004 0.00000 -0.00022 -0.00022 2.86685 R13 2.52685 0.00000 0.00000 0.00005 0.00005 2.52690 R14 2.83781 0.00001 0.00000 0.00002 0.00002 2.83783 R15 2.06012 0.00000 0.00000 0.00002 0.00002 2.06014 R16 2.05010 0.00000 0.00000 -0.00001 -0.00001 2.05009 R17 2.05199 0.00000 0.00000 -0.00001 -0.00001 2.05198 R18 2.05267 0.00000 0.00000 -0.00002 -0.00002 2.05265 R19 2.05272 0.00000 0.00000 -0.00001 -0.00001 2.05271 R20 2.05273 0.00000 0.00000 -0.00002 -0.00002 2.05271 A1 1.92356 -0.00002 0.00000 -0.00050 -0.00050 1.92306 A2 1.87005 0.00003 0.00000 0.00029 0.00029 1.87034 A3 1.61809 0.00000 0.00000 0.00010 0.00010 1.61818 A4 2.07072 0.00000 0.00000 -0.00010 -0.00010 2.07062 A5 2.00794 0.00000 0.00000 0.00006 0.00006 2.00799 A6 2.10799 0.00000 0.00000 -0.00002 -0.00002 2.10797 A7 2.16240 0.00000 0.00000 -0.00008 -0.00008 2.16233 A8 1.81455 -0.00002 0.00000 -0.00027 -0.00027 1.81428 A9 1.82769 -0.00001 0.00000 -0.00039 -0.00039 1.82731 A10 1.84706 0.00000 0.00000 -0.00043 -0.00043 1.84663 A11 1.96826 0.00002 0.00000 0.00042 0.00042 1.96868 A12 2.00717 0.00000 0.00000 0.00038 0.00038 2.00755 A13 1.97659 0.00000 0.00000 0.00009 0.00009 1.97668 A14 1.95674 -0.00001 0.00000 -0.00006 -0.00006 1.95669 A15 2.12861 -0.00001 0.00000 -0.00006 -0.00006 2.12854 A16 2.19583 0.00002 0.00000 0.00013 0.00013 2.19596 A17 1.92362 0.00002 0.00000 0.00024 0.00024 1.92386 A18 2.21686 0.00002 0.00000 0.00007 0.00007 2.21692 A19 2.14257 -0.00004 0.00000 -0.00030 -0.00030 2.14227 A20 1.85589 0.00001 0.00000 0.00036 0.00036 1.85625 A21 1.92964 -0.00001 0.00000 -0.00044 -0.00044 1.92920 A22 1.82100 -0.00001 0.00000 -0.00010 -0.00010 1.82090 A23 1.89903 0.00000 0.00000 0.00033 0.00033 1.89935 A24 1.96660 0.00000 0.00000 -0.00023 -0.00023 1.96637 A25 1.98626 0.00001 0.00000 0.00007 0.00007 1.98632 A26 1.99596 0.00000 0.00000 0.00001 0.00001 1.99597 A27 2.17020 -0.00001 0.00000 -0.00019 -0.00019 2.17000 A28 2.11617 0.00001 0.00000 0.00016 0.00016 2.11633 A29 2.12840 -0.00001 0.00000 -0.00011 -0.00011 2.12828 A30 2.12003 -0.00002 0.00000 -0.00019 -0.00019 2.11984 A31 2.03476 0.00003 0.00000 0.00030 0.00030 2.03506 A32 2.11674 -0.00002 0.00000 -0.00023 -0.00023 2.11651 A33 2.13218 -0.00001 0.00000 -0.00003 -0.00003 2.13216 A34 2.03424 0.00003 0.00000 0.00025 0.00025 2.03449 D1 -1.71720 -0.00004 0.00000 -0.00161 -0.00161 -1.71882 D2 0.19194 -0.00001 0.00000 -0.00135 -0.00135 0.19059 D3 0.84432 -0.00002 0.00000 0.00019 0.00019 0.84451 D4 2.91320 -0.00001 0.00000 0.00037 0.00037 2.91357 D5 -1.27708 -0.00002 0.00000 0.00009 0.00009 -1.27700 D6 -1.11257 -0.00001 0.00000 0.00064 0.00064 -1.11193 D7 0.95631 0.00000 0.00000 0.00082 0.00082 0.95713 D8 3.04921 0.00000 0.00000 0.00054 0.00054 3.04975 D9 -1.23232 0.00001 0.00000 0.00110 0.00110 -1.23122 D10 0.82630 0.00001 0.00000 0.00146 0.00146 0.82776 D11 2.96846 0.00001 0.00000 0.00124 0.00124 2.96970 D12 1.08711 0.00001 0.00000 0.00013 0.00013 1.08724 D13 -0.88254 0.00002 0.00000 0.00055 0.00055 -0.88199 D14 3.09810 0.00000 0.00000 -0.00038 -0.00038 3.09773 D15 -1.95276 0.00000 0.00000 0.00055 0.00055 -1.95221 D16 2.36078 0.00001 0.00000 0.00097 0.00097 2.36175 D17 0.05823 -0.00001 0.00000 0.00005 0.00005 0.05828 D18 0.01548 -0.00001 0.00000 -0.00037 -0.00037 0.01511 D19 -3.08215 -0.00001 0.00000 0.00033 0.00033 -3.08182 D20 3.05177 -0.00001 0.00000 -0.00081 -0.00081 3.05097 D21 -0.04586 -0.00001 0.00000 -0.00011 -0.00011 -0.04596 D22 -1.23120 0.00001 0.00000 0.00031 0.00031 -1.23088 D23 1.84601 0.00001 0.00000 0.00050 0.00050 1.84651 D24 0.73039 -0.00001 0.00000 -0.00003 -0.00003 0.73035 D25 -2.47559 0.00000 0.00000 0.00015 0.00015 -2.47544 D26 3.04796 0.00002 0.00000 0.00101 0.00101 3.04897 D27 -0.15802 0.00002 0.00000 0.00120 0.00120 -0.15682 D28 0.20388 0.00001 0.00000 -0.00044 -0.00044 0.20344 D29 -2.92059 0.00001 0.00000 -0.00052 -0.00052 -2.92111 D30 -2.87035 0.00001 0.00000 -0.00063 -0.00063 -2.87097 D31 0.28837 0.00001 0.00000 -0.00071 -0.00071 0.28766 D32 -3.07949 0.00000 0.00000 -0.00025 -0.00025 -3.07974 D33 0.06459 -0.00001 0.00000 -0.00034 -0.00034 0.06425 D34 -0.01147 0.00000 0.00000 -0.00005 -0.00005 -0.01151 D35 3.13262 -0.00001 0.00000 -0.00014 -0.00014 3.13248 D36 1.04191 0.00001 0.00000 0.00056 0.00056 1.04246 D37 -1.03687 0.00001 0.00000 0.00071 0.00071 -1.03616 D38 3.02651 0.00000 0.00000 0.00053 0.00053 3.02705 D39 -2.11595 0.00001 0.00000 0.00064 0.00064 -2.11531 D40 2.08847 0.00001 0.00000 0.00079 0.00079 2.08926 D41 -0.13134 0.00000 0.00000 0.00061 0.00061 -0.13072 D42 -3.11664 0.00000 0.00000 -0.00009 -0.00009 -3.11673 D43 0.03249 0.00001 0.00000 0.00016 0.00016 0.03266 D44 0.04406 0.00000 0.00000 -0.00018 -0.00018 0.04387 D45 -3.08999 0.00001 0.00000 0.00007 0.00007 -3.08992 D46 -1.08673 -0.00002 0.00000 -0.00067 -0.00067 -1.08740 D47 2.01241 -0.00002 0.00000 -0.00135 -0.00135 2.01106 D48 0.94530 -0.00001 0.00000 -0.00029 -0.00029 0.94501 D49 -2.23875 -0.00001 0.00000 -0.00097 -0.00097 -2.23972 D50 -3.12934 -0.00001 0.00000 -0.00028 -0.00028 -3.12962 D51 -0.03020 0.00000 0.00000 -0.00096 -0.00096 -0.03117 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002479 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-2.491649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|S,-1.4145528631,0.5565121933,-0.6 440236117|O,-2.7363435638,0.1336482012,-0.1175249628|O,-0.5327031596,- 0.7891815083,-1.1552283327|C,-0.4412121411,-0.3718419961,1.7262442432| C,-0.251785917,0.8506220376,0.891786596|C,1.1384241562,0.9503737759,0. 3073787276|C,1.6279588807,-0.356183061,-0.1946600235|C,0.4907786261,-1 .3594460888,-0.24100294|C,-0.0694098163,-1.5204932768,1.1429641734|H,- 0.9378454893,-0.3152591752,2.6892747204|H,-0.5937894731,1.7794390362,1 .3503748769|H,0.7788244544,-2.2998403632,-0.7112761927|H,-0.1899254572 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A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 8 minutes 42.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 17:10:25 2016.