Entering Link 1 = C:\G09W\l1.exe PID= 2540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_QST 3.chk ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.36535 2.41021 -5.48259 C -1.70115 1.6349 -4.65197 C -2.24417 1.10489 -3.34774 C -1.46544 1.68238 -2.13485 C -2.00847 1.15236 -0.83061 C -1.34426 0.37705 0. H -1.9271 2.77217 -6.39312 H -0.68765 1.35214 -4.88142 H -3.02196 1.43512 -0.60117 H -0.33178 0.07399 -0.19465 H -1.78251 0.01509 0.91054 H -3.37784 2.71328 -5.28794 H -2.16051 0.02282 -3.32365 H -3.29515 1.35685 -3.25449 H -0.41446 1.43041 -2.2281 H -1.5491 2.76444 -2.15894 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.63287 4.35122 -3.25549 C -1.1759 3.82121 -1.95126 C -0.5117 3.0459 -1.12064 C -1.53279 5.07906 -6.60323 C -0.86858 4.30375 -5.77262 C -1.41161 3.77373 -4.46838 H -0.71653 5.43329 -3.27958 H -2.1894 4.10397 -1.72181 H 0.14491 4.02099 -6.00206 H -2.46258 4.0257 -4.37514 H -1.32795 2.69167 -4.44429 H 0.4181 4.09926 -3.34874 H -0.94994 2.68394 -0.21011 H 0.50079 2.74283 -1.31529 H -2.54527 5.38212 -6.40858 H -1.09454 5.44102 -7.51377 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.15207 -0.39364 -2.26685 C 0.10559 0.19403 -2.29222 C 1.29796 -0.53372 -2.28894 C 1.26967 -0.63881 -0.0923 C 0.11408 0.13033 -0.06499 C -1.17321 -0.39066 -0.07581 H -2.04543 0.19859 -2.23543 H 0.15874 1.2682 -2.2794 H 0.22288 1.19992 -0.03392 H -1.34278 -1.45067 -0.10694 H -2.0346 0.24755 -0.05409 H -1.26622 -1.46145 -2.27741 H 2.24683 -0.01185 -2.35017 H 1.30796 -1.58787 -2.34625 H 1.22216 -1.71123 -0.12427 H 2.24221 -0.18727 -0.08295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.1911 5.9359 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0723 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0739 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3969 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0756 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.1993 1.5528 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0846 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0558 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.3884 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0739 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0723 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3888 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0756 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0739 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0723 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 91.5147 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.4289 121.8675 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.1273 121.8227 109.9612 estimate D2E/DX2 ! ! A4 A(6,1,7) 87.8174 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 90.5821 95.2423 109.4122 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.4438 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5484 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.8567 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.56 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 90.9317 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.7317 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.8791 109.9612 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 95.1997 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 90.38 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(13,3,14) 117.9732 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 90.2225 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.0633 109.4122 95.2423 estimate D2E/DX2 ! ! A18 A(3,4,16) 88.6777 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 121.1273 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 121.4289 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 117.4438 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.2996 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.8567 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.8437 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 89.9632 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 88.3492 95.2423 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 91.6507 145.9727 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 121.1226 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.412 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.4653 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 89.4486 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -88.3694 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.8161 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.002 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -2.1467 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -179.9648 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -3.0187 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -124.1569 23.5562 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.4066 -135.0765 -58.9374 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.4176 135.0765 58.9374 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 114.4441 -21.3673 -62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -2.9923 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.1404 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -2.9978 180.0 -180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.4343 21.3673 62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -85.9322 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 177.5409 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 5.0948 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 91.8714 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -4.6555 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.1015 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -2.3067 180.0 -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.8316 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -123.7392 58.9374 135.0765 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.6624 -58.9374 -135.0765 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -121.1992 62.8228 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -3.77 -180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -124.1987 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -3.0603 180.0 -180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 114.3689 -62.8228 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 91.379 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -88.5882 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.0024 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.9648 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.9652 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -0.002 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -88.0515 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -0.0021 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.9632 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 91.9157 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 179.9651 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 0.004 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152075 -0.393637 -2.266848 2 6 0 0.105589 0.194026 -2.292217 3 6 0 1.297958 -0.533717 -2.288936 4 6 0 1.269669 -0.638807 -0.092302 5 6 0 0.114078 0.130328 -0.064989 6 6 0 -1.173209 -0.390663 -0.075806 7 1 0 -2.045433 0.198586 -2.235429 8 1 0 0.158743 1.268195 -2.279398 9 1 0 0.222883 1.199920 -0.033920 10 1 0 -1.342784 -1.450672 -0.106942 11 1 0 -2.034597 0.247545 -0.054092 12 1 0 -1.266222 -1.461449 -2.277410 13 1 0 2.246830 -0.011852 -2.350168 14 1 0 1.307956 -1.587872 -2.346249 15 1 0 1.222157 -1.711228 -0.124267 16 1 0 2.242209 -0.187274 -0.082951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388419 0.000000 3 C 2.454133 1.396913 0.000000 4 C 3.263986 2.624562 2.199328 0.000000 5 C 2.593427 2.228155 2.605468 1.388419 0.000000 6 C 2.191146 2.624816 3.320402 2.455504 1.388760 7 H 1.072289 2.151776 3.423067 4.035359 3.062508 8 H 2.116622 1.075560 2.131851 3.107121 2.490048 9 H 3.068533 2.474972 3.040785 2.116622 1.075560 10 H 2.412237 3.094874 3.546184 2.735736 2.150295 11 H 2.467032 3.097170 4.087887 3.421294 2.151897 12 H 1.073948 2.150042 2.726874 3.447055 3.055125 13 H 3.421294 2.151897 1.084643 2.538873 3.129040 14 H 2.735736 2.150295 1.055760 2.445909 3.095433 15 H 3.458855 3.094629 2.465374 1.073948 2.150043 16 H 4.041430 3.096998 2.424459 1.072289 2.151776 6 7 8 9 10 6 C 0.000000 7 H 2.402490 0.000000 8 H 3.062959 2.450385 0.000000 9 H 2.116785 3.315805 2.247431 0.000000 10 H 1.073939 2.782844 3.790302 3.079331 0.000000 11 H 1.072274 2.181913 3.287013 2.450232 1.834486 12 H 2.449958 1.834298 3.079203 3.785970 2.171845 13 H 4.124668 4.298950 2.450232 3.306019 4.470750 14 H 3.569930 3.801175 3.079331 3.781010 3.472714 15 H 2.735693 4.333767 3.827845 3.079203 2.578200 16 H 3.421476 4.813099 3.359107 2.450386 3.801175 11 12 13 14 15 11 H 0.000000 12 H 2.907612 0.000000 13 H 4.865169 3.801074 0.000000 14 H 4.449202 2.578200 1.834486 0.000000 15 H 3.801074 3.300068 2.982024 2.227057 0.000000 16 H 4.298950 4.329927 2.273998 2.820820 1.834298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005240 -1.276835 -0.233035 2 6 0 -0.191279 -1.107608 0.450642 3 6 0 -1.413514 -0.864935 -0.180717 4 6 0 -1.003879 1.295505 -0.222448 5 6 0 0.190669 1.087564 0.453957 6 6 0 1.414656 0.874699 -0.166686 7 1 0 1.930369 -1.427350 0.287814 8 1 0 -0.163695 -1.131988 1.525572 9 1 0 0.166536 1.091046 1.529240 10 1 0 1.499115 0.860132 -1.237200 11 1 0 2.310004 0.718235 0.402209 12 1 0 1.038380 -1.261153 -1.306357 13 1 0 -2.318056 -0.782046 0.412060 14 1 0 -1.509528 -0.874165 -1.232061 15 1 0 -1.040270 1.301961 -1.295760 16 1 0 -1.924210 1.454988 0.304203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756961 4.2386975 2.5578619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7985117191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.536886072 A.U. after 14 cycles Convg = 0.2798D-08 -V/T = 2.0009 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16894 -11.16750 -11.16663 -11.16635 -11.16040 Alpha occ. eigenvalues -- -11.15806 -1.10695 -1.02350 -0.95256 -0.87045 Alpha occ. eigenvalues -- -0.79171 -0.72192 -0.67529 -0.62268 -0.61984 Alpha occ. eigenvalues -- -0.57267 -0.55297 -0.52926 -0.50810 -0.50180 Alpha occ. eigenvalues -- -0.47975 -0.28197 -0.26390 Alpha virt. eigenvalues -- 0.13457 0.14942 0.24271 0.27218 0.29307 Alpha virt. eigenvalues -- 0.33867 0.34469 0.34948 0.35489 0.37520 Alpha virt. eigenvalues -- 0.39556 0.43155 0.44674 0.48875 0.54910 Alpha virt. eigenvalues -- 0.58362 0.63319 0.84203 0.86233 0.95209 Alpha virt. eigenvalues -- 0.96316 0.98131 0.99676 1.00460 1.01917 Alpha virt. eigenvalues -- 1.05591 1.07940 1.13801 1.18390 1.20247 Alpha virt. eigenvalues -- 1.28792 1.29664 1.31075 1.33407 1.33930 Alpha virt. eigenvalues -- 1.36761 1.38708 1.39729 1.41387 1.45893 Alpha virt. eigenvalues -- 1.48140 1.50139 1.56314 1.67283 1.73474 Alpha virt. eigenvalues -- 1.82423 1.94857 2.03101 2.26930 2.78771 Alpha virt. eigenvalues -- 3.16047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.379273 0.461969 -0.093535 -0.017728 -0.058337 0.005058 2 C 0.461969 5.563823 0.455977 -0.057848 -0.299578 -0.057338 3 C -0.093535 0.455977 5.364362 0.022208 -0.055455 -0.014887 4 C -0.017728 -0.057848 0.022208 5.360791 0.456329 -0.090041 5 C -0.058337 -0.299578 -0.055455 0.456329 5.563016 0.460748 6 C 0.005058 -0.057338 -0.014887 -0.090041 0.460748 5.377142 7 H 0.396000 -0.047990 0.002480 0.000052 0.000780 -0.010554 8 H -0.040199 0.410671 -0.037799 0.000822 -0.004288 0.000661 9 H 0.000666 -0.004216 0.000534 -0.039144 0.409321 -0.039491 10 H -0.011328 0.000885 0.000383 0.001986 -0.053162 0.400606 11 H -0.009643 0.001101 0.000032 0.002432 -0.048817 0.396896 12 H 0.400611 -0.052671 0.001708 0.000525 0.000847 -0.011046 13 H 0.002597 -0.049158 0.394869 -0.009021 0.000983 0.000035 14 H 0.001991 -0.050665 0.400836 -0.010247 0.000628 0.000318 15 H 0.000539 0.001031 -0.010314 0.400526 -0.053680 0.001811 16 H 0.000044 0.000633 -0.009743 0.396519 -0.048213 0.002434 7 8 9 10 11 12 1 C 0.396000 -0.040199 0.000666 -0.011328 -0.009643 0.400611 2 C -0.047990 0.410671 -0.004216 0.000885 0.001101 -0.052671 3 C 0.002480 -0.037799 0.000534 0.000383 0.000032 0.001708 4 C 0.000052 0.000822 -0.039144 0.001986 0.002432 0.000525 5 C 0.000780 -0.004288 0.409321 -0.053162 -0.048817 0.000847 6 C -0.010554 0.000661 -0.039491 0.400606 0.396896 -0.011046 7 H 0.456547 -0.000957 0.000010 0.000082 -0.001297 -0.020456 8 H -0.000957 0.443458 -0.000355 0.000007 0.000022 0.001818 9 H 0.000010 -0.000355 0.443129 0.001810 -0.000998 0.000006 10 H 0.000082 0.000007 0.001810 0.458724 -0.020399 -0.001003 11 H -0.001297 0.000022 -0.000998 -0.020399 0.457594 0.000261 12 H -0.020456 0.001818 0.000006 -0.001003 0.000261 0.460241 13 H -0.000047 -0.001179 0.000016 -0.000002 -0.000001 0.000005 14 H 0.000001 0.001685 0.000012 -0.000008 -0.000002 0.001174 15 H -0.000004 0.000003 0.001821 0.001234 0.000008 -0.000003 16 H -0.000001 0.000008 -0.001013 0.000005 -0.000045 -0.000003 13 14 15 16 1 C 0.002597 0.001991 0.000539 0.000044 2 C -0.049158 -0.050665 0.001031 0.000633 3 C 0.394869 0.400836 -0.010314 -0.009743 4 C -0.009021 -0.010247 0.400526 0.396519 5 C 0.000983 0.000628 -0.053680 -0.048213 6 C 0.000035 0.000318 0.001811 0.002434 7 H -0.000047 0.000001 -0.000004 -0.000001 8 H -0.001179 0.001685 0.000003 0.000008 9 H 0.000016 0.000012 0.001821 -0.001013 10 H -0.000002 -0.000008 0.001234 0.000005 11 H -0.000001 -0.000002 0.000008 -0.000045 12 H 0.000005 0.001174 -0.000003 -0.000003 13 H 0.462311 -0.019749 0.000240 -0.001031 14 H -0.019749 0.448797 -0.000706 0.000057 15 H 0.000240 -0.000706 0.460742 -0.020314 16 H -0.001031 0.000057 -0.020314 0.454732 Mulliken atomic charges: 1 1 C -0.417977 2 C -0.276625 3 C -0.421655 4 C -0.418162 5 C -0.271123 6 C -0.422352 7 H 0.225354 8 H 0.225622 9 H 0.227892 10 H 0.220180 11 H 0.222855 12 H 0.217987 13 H 0.219131 14 H 0.225878 15 H 0.217063 16 H 0.225930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025365 2 C -0.051003 3 C 0.023354 4 C 0.024831 5 C -0.043231 6 C 0.020684 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 561.2619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0109 Y= -0.0565 Z= -0.0199 Tot= 0.0608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6703 YY= -47.9300 ZZ= -35.3644 XY= -1.9400 XZ= 0.0178 YZ= -0.0247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9846 YY= -8.2751 ZZ= 4.2905 XY= -1.9400 XZ= 0.0178 YZ= -0.0247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0250 YYY= 0.0020 ZZZ= -1.1211 XYY= -0.5269 XXY= -0.4698 XXZ= 1.7014 XZZ= -0.0799 YZZ= -0.1185 YYZ= -0.0715 XYZ= -0.3694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.6690 YYYY= -388.0581 ZZZZ= -91.1552 XXXY= -8.1534 XXXZ= 0.0495 YYYX= -7.9414 YYYZ= -0.1319 ZZZX= 0.1205 ZZZY= -0.0564 XXYY= -117.5242 XXZZ= -69.4576 YYZZ= -71.3375 XXYZ= -0.0504 YYXZ= 0.0733 ZZXY= -0.7067 N-N= 2.327985117191D+02 E-N=-1.003880900731D+03 KE= 2.313365384593D+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 6 0.024302494 0.014223803 0.015037357 2 6 -0.002531254 -0.030641128 -0.110625718 3 6 -0.019814918 0.037848259 0.013803104 4 6 -0.019115927 0.015998758 -0.022940642 5 6 -0.004727897 -0.028845815 0.116199867 6 6 0.027837178 0.009339900 -0.017333388 7 1 0.001556968 -0.000415944 -0.012573516 8 1 0.001119533 -0.002223217 0.001346851 9 1 -0.000121980 -0.001685909 -0.002058303 10 1 0.000879697 0.001553823 0.013351204 11 1 0.002009865 -0.000685805 0.009446728 12 1 0.000682389 0.002069985 -0.011234373 13 1 -0.008409959 -0.006064510 -0.004538734 14 1 -0.001250055 -0.011429001 -0.010642358 15 1 -0.000636120 0.001369749 0.011447719 16 1 -0.001780015 -0.000412945 0.011314202 ------------------------------------------------------------------- Cartesian Forces: Max 0.116199867 RMS 0.026655713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063229924 RMS 0.015016486 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00750 0.02186 0.02240 0.02979 0.03636 Eigenvalues --- 0.03701 0.04439 0.05415 0.05875 0.05935 Eigenvalues --- 0.05948 0.06033 0.06122 0.06268 0.08018 Eigenvalues --- 0.08097 0.08105 0.08113 0.08120 0.08164 Eigenvalues --- 0.08737 0.10014 0.10503 0.12912 0.15988 Eigenvalues --- 0.16000 0.18191 0.22001 0.35439 0.36536 Eigenvalues --- 0.36536 0.36735 0.36736 0.36737 0.36942 Eigenvalues --- 0.36942 0.36944 0.39089 0.41552 0.44476 Eigenvalues --- 0.46931 0.475241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D11 D29 D14 D12 1 0.22534 0.22498 0.22473 0.22412 0.22401 D27 D15 D26 D24 D23 1 0.22346 0.22315 0.22285 0.20419 0.20358 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03401 -0.03401 0.00319 0.05948 2 R2 -0.52149 0.52149 -0.00049 0.02186 3 R3 0.00141 -0.00141 -0.00074 0.02240 4 R4 0.00117 -0.00117 0.00068 0.02979 5 R5 -0.01116 0.01116 0.00230 0.03636 6 R6 0.00000 0.00000 0.03674 0.03701 7 R7 0.52055 -0.52055 -0.00187 0.04439 8 R8 -0.00141 0.00141 -0.00254 0.05415 9 R9 -0.00118 0.00118 -0.00118 0.05875 10 R10 -0.03304 0.03304 0.00114 0.05935 11 R11 -0.00118 0.00118 -0.00003 0.00750 12 R12 -0.00142 0.00142 0.04227 0.06033 13 R13 0.01012 -0.01012 0.00627 0.06122 14 R14 0.00000 0.00000 0.00191 0.06268 15 R15 0.00117 -0.00117 -0.00265 0.08018 16 R16 0.00141 -0.00141 0.00103 0.08097 17 A1 0.12105 -0.12105 0.00163 0.08105 18 A2 -0.06451 0.06451 -0.00043 0.08113 19 A3 0.02139 -0.02139 0.00163 0.08120 20 A4 -0.05533 0.05533 -0.00254 0.08164 21 A5 -0.00298 0.00298 0.00189 0.08737 22 A6 0.04316 -0.04316 -0.00118 0.10014 23 A7 -0.07897 0.07897 -0.02657 0.10503 24 A8 0.03604 -0.03604 0.00165 0.12912 25 A9 0.04306 -0.04306 0.00084 0.15988 26 A10 -0.07534 0.07534 -0.00001 0.16000 27 A11 0.11533 -0.11533 -0.00189 0.18191 28 A12 -0.06588 0.06588 -0.00100 0.22001 29 A13 0.02807 -0.02807 -0.00501 0.35439 30 A14 -0.01114 0.01114 -0.00087 0.36536 31 A15 -0.04212 0.04212 -0.00107 0.36536 32 A16 -0.11806 0.11806 -0.00018 0.36735 33 A17 0.00138 -0.00138 -0.00131 0.36736 34 A18 0.05437 -0.05437 -0.00102 0.36737 35 A19 -0.02055 0.02055 0.00011 0.36942 36 A20 0.06398 -0.06398 -0.00127 0.36942 37 A21 -0.04347 0.04347 -0.00091 0.36944 38 A22 0.07981 -0.07981 0.00599 0.39089 39 A23 -0.03544 0.03544 -0.00293 0.41552 40 A24 -0.04436 0.04436 0.00378 0.44476 41 A25 0.07687 -0.07687 -0.02055 0.46931 42 A26 0.01009 -0.01009 -0.02253 0.47524 43 A27 -0.03271 0.03271 0.000001000.00000 44 A28 0.06859 -0.06859 0.000001000.00000 45 A29 -0.11147 0.11147 0.000001000.00000 46 A30 0.04291 -0.04291 0.000001000.00000 47 D1 0.05975 -0.05975 0.000001000.00000 48 D2 0.05443 -0.05443 0.000001000.00000 49 D3 0.06823 -0.06823 0.000001000.00000 50 D4 0.06291 -0.06291 0.000001000.00000 51 D5 -0.01091 0.01091 0.000001000.00000 52 D6 -0.01622 0.01622 0.000001000.00000 53 D7 -0.08625 0.08625 0.000001000.00000 54 D8 -0.15208 0.15208 0.000001000.00000 55 D9 -0.19576 0.19576 0.000001000.00000 56 D10 -0.01781 0.01781 0.000001000.00000 57 D11 -0.08364 0.08364 0.000001000.00000 58 D12 -0.12732 0.12732 0.000001000.00000 59 D13 -0.06158 0.06158 0.000001000.00000 60 D14 -0.12741 0.12741 0.000001000.00000 61 D15 -0.17109 0.17109 0.000001000.00000 62 D16 0.04829 -0.04829 0.000001000.00000 63 D17 0.04991 -0.04991 0.000001000.00000 64 D18 -0.01352 0.01352 0.000001000.00000 65 D19 0.05347 -0.05347 0.000001000.00000 66 D20 0.05508 -0.05508 0.000001000.00000 67 D21 -0.00835 0.00835 0.000001000.00000 68 D22 0.08450 -0.08450 0.000001000.00000 69 D23 0.06113 -0.06113 0.000001000.00000 70 D24 0.01811 -0.01811 0.000001000.00000 71 D25 0.19398 -0.19398 0.000001000.00000 72 D26 0.17061 -0.17061 0.000001000.00000 73 D27 0.12759 -0.12759 0.000001000.00000 74 D28 0.15200 -0.15200 0.000001000.00000 75 D29 0.12864 -0.12864 0.000001000.00000 76 D30 0.08561 -0.08561 0.000001000.00000 77 D31 -0.05937 0.05937 0.000001000.00000 78 D32 -0.05465 0.05465 0.000001000.00000 79 D33 0.01072 -0.01072 0.000001000.00000 80 D34 0.01544 -0.01544 0.000001000.00000 81 D35 -0.06852 0.06852 0.000001000.00000 82 D36 -0.06380 0.06380 0.000001000.00000 83 D37 -0.04639 0.04639 0.000001000.00000 84 D38 0.01038 -0.01038 0.000001000.00000 85 D39 -0.05283 0.05283 0.000001000.00000 86 D40 -0.05110 0.05110 0.000001000.00000 87 D41 0.00567 -0.00567 0.000001000.00000 88 D42 -0.05754 0.05754 0.000001000.00000 RFO step: Lambda0=5.964840470D-02 Lambda=-4.21691681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.04470248 RMS(Int)= 0.00093999 Iteration 2 RMS(Cart)= 0.00140944 RMS(Int)= 0.00025266 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00025266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62373 -0.03052 0.00000 0.01192 0.01172 2.63545 R2 4.14067 0.06323 0.00000 -0.18567 -0.18565 3.95501 R3 2.02633 -0.00190 0.00000 0.00047 0.00047 2.02681 R4 2.02947 -0.00202 0.00000 0.00038 0.00038 2.02985 R5 2.63978 -0.03269 0.00000 -0.00474 -0.00452 2.63526 R6 2.03251 -0.00215 0.00000 -0.00005 -0.00005 2.03246 R7 4.15613 0.05614 0.00000 0.19676 0.19676 4.35289 R8 2.04968 -0.01002 0.00000 -0.00077 -0.00077 2.04891 R9 1.99510 0.01198 0.00000 -0.00016 -0.00016 1.99493 R10 2.62373 -0.02914 0.00000 -0.01269 -0.01291 2.61083 R11 2.02947 -0.00168 0.00000 -0.00047 -0.00047 2.02900 R12 2.02633 -0.00169 0.00000 -0.00056 -0.00056 2.02577 R13 2.62438 -0.03097 0.00000 0.00313 0.00330 2.62768 R14 2.03251 -0.00175 0.00000 -0.00004 -0.00004 2.03247 R15 2.02945 -0.00206 0.00000 0.00038 0.00038 2.02983 R16 2.02630 -0.00183 0.00000 0.00047 0.00047 2.02678 A1 1.59723 0.01335 0.00000 0.04587 0.04559 1.64282 A2 2.11933 0.00026 0.00000 -0.02368 -0.02342 2.09591 A3 2.11407 -0.00059 0.00000 0.00780 0.00727 2.12134 A4 1.53270 0.01389 0.00000 -0.01934 -0.01880 1.51390 A5 1.58096 -0.01115 0.00000 -0.00150 -0.00141 1.57955 A6 2.04978 0.00035 0.00000 0.01590 0.01576 2.06554 A7 2.15633 -0.00087 0.00000 -0.02905 -0.02904 2.12729 A8 2.05699 0.00138 0.00000 0.01328 0.01327 2.07026 A9 2.06926 -0.00113 0.00000 0.01574 0.01574 2.08501 A10 1.58706 0.01693 0.00000 -0.02613 -0.02598 1.56108 A11 2.08971 -0.00034 0.00000 0.04240 0.04224 2.13196 A12 2.12719 -0.00161 0.00000 -0.02439 -0.02446 2.10273 A13 1.66155 0.00669 0.00000 0.01079 0.01132 1.67287 A14 1.57743 -0.01116 0.00000 -0.00453 -0.00516 1.57227 A15 2.05902 0.00030 0.00000 -0.01552 -0.01553 2.04349 A16 1.57468 0.01400 0.00000 -0.04192 -0.04229 1.53239 A17 1.58935 -0.01103 0.00000 0.00010 0.00025 1.58961 A18 1.54772 0.01269 0.00000 0.02087 0.02136 1.56908 A19 2.11407 -0.00076 0.00000 -0.00759 -0.00806 2.10601 A20 2.11933 0.00037 0.00000 0.02351 0.02379 2.14312 A21 2.04978 0.00039 0.00000 -0.01594 -0.01604 2.03374 A22 2.16944 -0.00087 0.00000 0.02932 0.02929 2.19873 A23 2.05699 0.00036 0.00000 -0.01302 -0.01302 2.04397 A24 2.05676 0.00049 0.00000 -0.01629 -0.01629 2.04047 A25 1.57015 0.01508 0.00000 0.02972 0.02985 1.60001 A26 1.54199 -0.00896 0.00000 0.00345 0.00280 1.54478 A27 1.59961 0.00985 0.00000 -0.01127 -0.01059 1.58902 A28 2.11399 0.00027 0.00000 0.02523 0.02516 2.13915 A29 2.11904 -0.00084 0.00000 -0.04102 -0.04119 2.07785 A30 2.05016 0.00057 0.00000 0.01580 0.01577 2.06593 D1 1.56117 -0.02937 0.00000 0.01912 0.01960 1.58077 D2 -1.54234 -0.00971 0.00000 0.01951 0.02002 -1.52232 D3 3.10348 -0.00493 0.00000 0.02424 0.02400 3.12747 D4 -0.00003 0.01473 0.00000 0.02463 0.02442 0.02439 D5 -0.03747 -0.02438 0.00000 -0.00720 -0.00717 -0.04464 D6 -3.14098 -0.00472 0.00000 -0.00682 -0.00675 3.13546 D7 -0.05269 0.00032 0.00000 -0.03169 -0.03143 -0.08411 D8 -2.16695 0.00040 0.00000 -0.05586 -0.05590 -2.22285 D9 2.06659 0.00016 0.00000 -0.07193 -0.07191 1.99468 D10 -2.17150 0.00034 0.00000 -0.00653 -0.00623 -2.17772 D11 1.99743 0.00042 0.00000 -0.03070 -0.03070 1.96673 D12 -0.05223 0.00017 0.00000 -0.04677 -0.04671 -0.09893 D13 2.06194 -0.00031 0.00000 -0.02266 -0.02235 2.03959 D14 -0.05232 -0.00024 0.00000 -0.04683 -0.04682 -0.09914 D15 -2.10197 -0.00048 0.00000 -0.06290 -0.06283 -2.16480 D16 -1.49980 0.02573 0.00000 0.02035 0.02032 -1.47948 D17 3.09867 0.00827 0.00000 0.01949 0.01974 3.11841 D18 0.08892 0.02307 0.00000 -0.00191 -0.00162 0.08730 D19 1.60346 0.00598 0.00000 0.01990 0.01983 1.62329 D20 -0.08125 -0.01148 0.00000 0.01905 0.01925 -0.06200 D21 -3.09101 0.00333 0.00000 -0.00236 -0.00211 -3.09311 D22 -0.04026 -0.00080 0.00000 0.03096 0.03120 -0.00906 D23 2.07400 -0.00140 0.00000 0.02237 0.02266 2.09666 D24 -2.15966 -0.00071 0.00000 0.00661 0.00692 -2.15273 D25 2.05360 0.00127 0.00000 0.07143 0.07145 2.12504 D26 -2.11533 0.00068 0.00000 0.06283 0.06290 -2.05243 D27 -0.06580 0.00137 0.00000 0.04707 0.04716 -0.01864 D28 -2.16768 0.00076 0.00000 0.05594 0.05587 -2.11180 D29 -0.05341 0.00017 0.00000 0.04734 0.04733 -0.00608 D30 1.99611 0.00086 0.00000 0.03158 0.03159 2.02771 D31 1.59486 -0.02924 0.00000 -0.02468 -0.02422 1.57064 D32 -1.54616 -0.00888 0.00000 -0.02051 -0.02000 -1.56616 D33 0.00004 -0.02480 0.00000 0.00067 0.00070 0.00075 D34 -3.14098 -0.00444 0.00000 0.00484 0.00492 -3.13605 D35 3.14099 -0.00582 0.00000 -0.02611 -0.02635 3.11464 D36 -0.00003 0.01454 0.00000 -0.02194 -0.02213 -0.02216 D37 -1.53679 0.02693 0.00000 -0.01432 -0.01440 -1.55119 D38 -0.00004 0.02556 0.00000 0.00713 0.00743 0.00739 D39 -3.14095 0.00619 0.00000 -0.01845 -0.01813 3.12411 D40 1.60423 0.00657 0.00000 -0.01848 -0.01861 1.58562 D41 3.14098 0.00521 0.00000 0.00297 0.00322 -3.13898 D42 0.00007 -0.01417 0.00000 -0.02262 -0.02234 -0.02227 Item Value Threshold Converged? Maximum Force 0.063230 0.000450 NO RMS Force 0.015016 0.000300 NO Maximum Displacement 0.134525 0.001800 NO RMS Displacement 0.044723 0.001200 NO Predicted change in Energy= 3.528688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142516 -0.403267 -2.217452 2 6 0 0.104590 0.216087 -2.295479 3 6 0 1.289826 -0.517373 -2.339450 4 6 0 1.277975 -0.631892 -0.038878 5 6 0 0.111516 0.108151 -0.061160 6 6 0 -1.179694 -0.403927 -0.124880 7 1 0 -2.035290 0.189389 -2.172124 8 1 0 0.147556 1.290718 -2.285812 9 1 0 0.209639 1.178769 -0.030646 10 1 0 -1.382600 -1.458247 -0.156761 11 1 0 -2.010035 0.274909 -0.119870 12 1 0 -1.240441 -1.472883 -2.228928 13 1 0 2.260402 -0.041092 -2.421356 14 1 0 1.265553 -1.571378 -2.393597 15 1 0 1.246651 -1.704616 -0.072219 16 1 0 2.250621 -0.181922 -0.013311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394619 0.000000 3 C 2.438071 1.394518 0.000000 4 C 3.264542 2.681073 2.303451 0.000000 5 C 2.546319 2.236936 2.640133 1.381589 0.000000 6 C 2.092903 2.597172 3.318994 2.469717 1.390506 7 H 1.072539 2.143598 3.403513 4.025291 3.011900 8 H 2.130386 1.075533 2.139357 3.165911 2.519690 9 H 3.018822 2.463181 3.061744 2.102357 1.075538 10 H 2.327460 3.096651 3.576484 2.788444 2.166824 11 H 2.369043 3.034530 4.055037 3.411724 2.128905 12 H 1.074151 2.160129 2.706929 3.441803 3.004443 13 H 3.428207 2.174745 1.084237 2.643938 3.195389 14 H 2.682221 2.133658 1.055674 2.535249 3.097238 15 H 3.464629 3.152189 2.559639 1.073698 2.138873 16 H 4.052236 3.157872 2.539012 1.071992 2.159214 6 7 8 9 10 6 C 0.000000 7 H 2.296797 0.000000 8 H 3.050089 2.447584 0.000000 9 H 2.108092 3.256456 2.258797 0.000000 10 H 1.074141 2.683728 3.798822 3.083015 0.000000 11 H 1.072525 2.054190 3.221548 2.398307 1.843601 12 H 2.360800 1.843410 3.093099 3.737170 2.077089 13 H 4.152073 4.309085 2.501242 3.377749 4.517541 14 H 3.534014 3.747655 3.074594 3.776480 3.468277 15 H 2.753491 4.332204 3.883301 3.064479 2.642121 16 H 3.439302 4.813250 3.428675 2.453037 3.853554 11 12 13 14 15 11 H 0.000000 12 H 2.845203 0.000000 13 H 4.861412 3.787210 0.000000 14 H 4.394097 2.513330 1.825450 0.000000 15 H 3.811403 3.300110 3.051794 2.325276 0.000000 16 H 4.286402 4.331635 2.412179 2.926894 1.824835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999431 -1.229590 -0.243208 2 6 0 -0.198846 -1.115431 0.461108 3 6 0 -1.416703 -0.908332 -0.185898 4 6 0 -0.993530 1.355792 -0.209479 5 6 0 0.194260 1.086617 0.442815 6 6 0 1.416863 0.819708 -0.163412 7 1 0 1.921567 -1.375689 0.284676 8 1 0 -0.170543 -1.154288 1.535566 9 1 0 0.171983 1.078319 1.518090 10 1 0 1.542746 0.807067 -1.230076 11 1 0 2.275909 0.640673 0.453270 12 1 0 1.025044 -1.202604 -1.316714 13 1 0 -2.353501 -0.839995 0.355682 14 1 0 -1.470129 -0.910906 -1.240217 15 1 0 -1.037446 1.373374 -1.282134 16 1 0 -1.914473 1.531461 0.310302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777042 4.2242289 2.5529811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7700686361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.538258746 A.U. after 13 cycles Convg = 0.9323D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007148534 0.013671932 0.033567085 2 6 0.030939373 -0.035547794 -0.107532763 3 6 -0.032755308 0.045282665 -0.002105727 4 6 -0.033749383 0.016020715 -0.007193079 5 6 0.029413484 -0.026601567 0.114061979 6 6 0.011867046 0.004393464 -0.035833032 7 1 -0.000371198 -0.003047128 -0.019638797 8 1 0.000792100 -0.002623144 0.001308444 9 1 -0.000262115 -0.001056496 -0.002004375 10 1 0.001183361 0.002284235 0.019103136 11 1 -0.000396445 -0.003860348 0.015218846 12 1 0.000582593 0.003319978 -0.016453503 13 1 -0.009857220 -0.002429816 -0.000566641 14 1 -0.000955080 -0.012482339 -0.005928831 15 1 -0.000681261 0.000192920 0.007726595 16 1 -0.002898481 0.002482723 0.006270663 ------------------------------------------------------------------- Cartesian Forces: Max 0.114061979 RMS 0.027939850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059102123 RMS 0.015301099 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01575 0.00609 0.02186 0.02240 0.02917 Eigenvalues --- 0.03569 0.03779 0.04451 0.05168 0.05399 Eigenvalues --- 0.05871 0.05955 0.06071 0.06153 0.07864 Eigenvalues --- 0.08014 0.08115 0.08135 0.08174 0.08503 Eigenvalues --- 0.08763 0.10132 0.10540 0.12919 0.15986 Eigenvalues --- 0.15999 0.18187 0.21963 0.35439 0.36535 Eigenvalues --- 0.36536 0.36728 0.36736 0.36736 0.36942 Eigenvalues --- 0.36942 0.36944 0.39087 0.41579 0.43304 Eigenvalues --- 0.44770 0.472141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D9 D15 D8 1 0.58790 -0.53839 0.20452 0.16953 0.15470 A16 D26 A29 D12 D14 1 0.13323 -0.12519 0.12307 0.11974 0.11971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01538 -0.01538 0.00063 -0.01575 2 R2 -0.58790 0.58790 0.00143 0.00609 3 R3 0.00141 -0.00141 -0.00041 0.02186 4 R4 0.00117 -0.00117 0.00076 0.02240 5 R5 -0.00828 0.00828 -0.00718 0.02917 6 R6 -0.00002 0.00002 -0.01889 0.03569 7 R7 0.53839 -0.53839 0.02854 0.03779 8 R8 -0.00144 0.00144 -0.00241 0.04451 9 R9 -0.00166 0.00166 0.01861 0.05168 10 R10 -0.04156 0.04156 -0.00285 0.05399 11 R11 -0.00136 0.00136 -0.00136 0.05871 12 R12 -0.00165 0.00165 -0.01620 0.05955 13 R13 0.02882 -0.02882 0.03271 0.06071 14 R14 -0.00002 0.00002 -0.01626 0.06153 15 R15 0.00117 -0.00117 0.00031 0.07864 16 R16 0.00141 -0.00141 -0.00300 0.08014 17 A1 0.10299 -0.10299 0.00160 0.08115 18 A2 -0.07905 0.07905 -0.00072 0.08135 19 A3 0.02796 -0.02796 0.00362 0.08174 20 A4 -0.05971 0.05971 0.00416 0.08503 21 A5 0.01410 -0.01410 -0.00240 0.08763 22 A6 0.04931 -0.04931 -0.00446 0.10132 23 A7 -0.04141 0.04141 -0.02487 0.10540 24 A8 0.01641 -0.01641 0.00221 0.12919 25 A9 0.02501 -0.02501 0.00057 0.15986 26 A10 -0.08090 0.08090 0.00018 0.15999 27 A11 0.02172 -0.02172 -0.00192 0.18187 28 A12 0.02770 -0.02770 -0.00086 0.21963 29 A13 0.04098 -0.04098 -0.00496 0.35439 30 A14 -0.02382 0.02382 0.00052 0.36535 31 A15 -0.04220 0.04220 -0.00136 0.36536 32 A16 -0.13323 0.13323 0.00182 0.36728 33 A17 0.01505 -0.01505 -0.00130 0.36736 34 A18 0.04566 -0.04566 -0.00096 0.36736 35 A19 0.10312 -0.10312 -0.00044 0.36942 36 A20 -0.06084 0.06084 -0.00127 0.36942 37 A21 -0.04436 0.04436 -0.00102 0.36944 38 A22 0.03499 -0.03499 0.00666 0.39087 39 A23 -0.01285 0.01285 -0.00673 0.41579 40 A24 -0.02215 0.02215 0.01741 0.43304 41 A25 0.10779 -0.10779 0.00532 0.44770 42 A26 -0.00984 0.00984 -0.02851 0.47214 43 A27 -0.03744 0.03744 0.000001000.00000 44 A28 0.07247 -0.07247 0.000001000.00000 45 A29 -0.12307 0.12307 0.000001000.00000 46 A30 0.04914 -0.04914 0.000001000.00000 47 D1 0.07713 -0.07713 0.000001000.00000 48 D2 0.07635 -0.07635 0.000001000.00000 49 D3 0.06295 -0.06295 0.000001000.00000 50 D4 0.06217 -0.06217 0.000001000.00000 51 D5 -0.00617 0.00617 0.000001000.00000 52 D6 -0.00695 0.00695 0.000001000.00000 53 D7 -0.08369 0.08369 0.000001000.00000 54 D8 -0.15470 0.15470 0.000001000.00000 55 D9 -0.20452 0.20452 0.000001000.00000 56 D10 0.00110 -0.00110 0.000001000.00000 57 D11 -0.06991 0.06991 0.000001000.00000 58 D12 -0.11974 0.11974 0.000001000.00000 59 D13 -0.04870 0.04870 0.000001000.00000 60 D14 -0.11971 0.11971 0.000001000.00000 61 D15 -0.16953 0.16953 0.000001000.00000 62 D16 0.06851 -0.06851 0.000001000.00000 63 D17 0.06978 -0.06978 0.000001000.00000 64 D18 -0.00708 0.00708 0.000001000.00000 65 D19 0.06910 -0.06910 0.000001000.00000 66 D20 0.07037 -0.07037 0.000001000.00000 67 D21 -0.00649 0.00649 0.000001000.00000 68 D22 0.00763 -0.00763 0.000001000.00000 69 D23 0.11044 -0.11044 0.000001000.00000 70 D24 0.06711 -0.06711 0.000001000.00000 71 D25 0.02238 -0.02238 0.000001000.00000 72 D26 0.12519 -0.12519 0.000001000.00000 73 D27 0.08185 -0.08185 0.000001000.00000 74 D28 -0.02064 0.02064 0.000001000.00000 75 D29 0.08217 -0.08217 0.000001000.00000 76 D30 0.03883 -0.03883 0.000001000.00000 77 D31 -0.04456 0.04456 0.000001000.00000 78 D32 -0.04080 0.04080 0.000001000.00000 79 D33 0.02095 -0.02095 0.000001000.00000 80 D34 0.02471 -0.02471 0.000001000.00000 81 D35 -0.07280 0.07280 0.000001000.00000 82 D36 -0.06904 0.06904 0.000001000.00000 83 D37 -0.03975 0.03975 0.000001000.00000 84 D38 0.01894 -0.01894 0.000001000.00000 85 D39 -0.05078 0.05078 0.000001000.00000 86 D40 -0.04347 0.04347 0.000001000.00000 87 D41 0.01522 -0.01522 0.000001000.00000 88 D42 -0.05451 0.05451 0.000001000.00000 RFO step: Lambda0=2.492824628D-05 Lambda=-4.22393133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.06727585 RMS(Int)= 0.00184323 Iteration 2 RMS(Cart)= 0.00235237 RMS(Int)= 0.00059995 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00059995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.01019 0.00000 -0.00124 -0.00136 2.63409 R2 3.95501 0.05826 0.00000 0.16331 0.16316 4.11817 R3 2.02681 -0.00220 0.00000 -0.00176 -0.00176 2.02504 R4 2.02985 -0.00318 0.00000 -0.00277 -0.00277 2.02708 R5 2.63526 -0.05109 0.00000 -0.03738 -0.03733 2.59793 R6 2.03246 -0.00258 0.00000 -0.00219 -0.00219 2.03028 R7 4.35289 0.05910 0.00000 0.21358 0.21374 4.56663 R8 2.04891 -0.00985 0.00000 -0.00822 -0.00822 2.04069 R9 1.99493 0.01279 0.00000 0.00984 0.00984 2.00478 R10 2.61083 -0.04589 0.00000 -0.03437 -0.03443 2.57640 R11 2.02900 -0.00041 0.00000 -0.00010 -0.00010 2.02889 R12 2.02577 -0.00144 0.00000 -0.00117 -0.00117 2.02460 R13 2.62768 -0.00919 0.00000 -0.00109 -0.00101 2.62667 R14 2.03247 -0.00113 0.00000 -0.00077 -0.00077 2.03170 R15 2.02983 -0.00303 0.00000 -0.00260 -0.00260 2.02723 R16 2.02678 -0.00207 0.00000 -0.00163 -0.00163 2.02514 A1 1.64282 0.01416 0.00000 0.05213 0.05173 1.69455 A2 2.09591 0.00254 0.00000 0.00578 0.00286 2.09877 A3 2.12134 -0.00287 0.00000 -0.00786 -0.00918 2.11217 A4 1.51390 0.01752 0.00000 0.04677 0.04658 1.56047 A5 1.57955 -0.00823 0.00000 -0.00213 -0.00175 1.57779 A6 2.06554 -0.00037 0.00000 -0.00082 -0.00197 2.06357 A7 2.12729 0.00041 0.00000 0.00105 0.00006 2.12735 A8 2.07026 0.00032 0.00000 -0.00075 -0.00147 2.06878 A9 2.08501 -0.00136 0.00000 -0.00277 -0.00348 2.08153 A10 1.56108 0.01635 0.00000 0.04606 0.04623 1.60731 A11 2.13196 -0.00201 0.00000 -0.00166 -0.00243 2.12952 A12 2.10273 -0.00027 0.00000 -0.00283 -0.00267 2.10006 A13 1.67287 0.00463 0.00000 0.00979 0.00971 1.68258 A14 1.57227 -0.01348 0.00000 -0.02372 -0.02374 1.54853 A15 2.04349 0.00139 0.00000 0.00083 0.00077 2.04426 A16 1.53239 0.01116 0.00000 0.03736 0.03743 1.56983 A17 1.58961 -0.01118 0.00000 -0.01832 -0.01824 1.57137 A18 1.56908 0.00989 0.00000 0.02137 0.02138 1.59046 A19 2.10601 0.00137 0.00000 0.00222 0.00217 2.10818 A20 2.14312 -0.00239 0.00000 -0.00405 -0.00498 2.13815 A21 2.03374 0.00130 0.00000 0.00296 0.00291 2.03665 A22 2.19873 -0.00174 0.00000 -0.00177 -0.00239 2.19634 A23 2.04397 0.00107 0.00000 0.00147 0.00060 2.04457 A24 2.04047 0.00059 0.00000 0.00001 -0.00083 2.03964 A25 1.60001 0.01502 0.00000 0.05137 0.05121 1.65122 A26 1.54478 -0.00505 0.00000 0.00626 0.00634 1.55112 A27 1.58902 0.01261 0.00000 0.03526 0.03526 1.62428 A28 2.13915 -0.00114 0.00000 -0.00413 -0.00547 2.13368 A29 2.07785 0.00096 0.00000 0.00297 0.00046 2.07831 A30 2.06593 -0.00036 0.00000 -0.00112 -0.00226 2.06367 D1 1.58077 -0.02847 0.00000 -0.09076 -0.09093 1.48984 D2 -1.52232 -0.00949 0.00000 -0.01568 -0.01581 -1.53813 D3 3.12747 0.00013 0.00000 -0.00619 -0.00630 3.12118 D4 0.02439 0.01911 0.00000 0.06889 0.06882 0.09321 D5 -0.04464 -0.02724 0.00000 -0.11967 -0.11944 -0.16408 D6 3.13546 -0.00825 0.00000 -0.04459 -0.04432 3.09114 D7 -0.08411 0.00128 0.00000 0.00290 0.00336 -0.08075 D8 -2.22285 0.00270 0.00000 0.00755 0.00812 -2.21472 D9 1.99468 0.00334 0.00000 0.00932 0.01044 2.00511 D10 -2.17772 -0.00181 0.00000 -0.00399 -0.00484 -2.18256 D11 1.96673 -0.00039 0.00000 0.00065 -0.00008 1.96665 D12 -0.09893 0.00026 0.00000 0.00243 0.00223 -0.09670 D13 2.03959 -0.00157 0.00000 -0.00233 -0.00250 2.03709 D14 -0.09914 -0.00015 0.00000 0.00232 0.00226 -0.09688 D15 -2.16480 0.00050 0.00000 0.00409 0.00457 -2.16023 D16 -1.47948 0.02599 0.00000 0.08804 0.08807 -1.39141 D17 3.11841 0.01031 0.00000 0.04748 0.04746 -3.11732 D18 0.08730 0.01997 0.00000 0.08766 0.08764 0.17494 D19 1.62329 0.00688 0.00000 0.01239 0.01246 1.63575 D20 -0.06200 -0.00880 0.00000 -0.02818 -0.02815 -0.09015 D21 -3.09311 0.00086 0.00000 0.01200 0.01203 -3.08108 D22 -0.00906 -0.00201 0.00000 -0.00310 -0.00304 -0.01209 D23 2.09666 -0.00027 0.00000 -0.00030 -0.00057 2.09609 D24 -2.15273 0.00115 0.00000 0.00296 0.00240 -2.15034 D25 2.12504 -0.00190 0.00000 0.00104 0.00160 2.12664 D26 -2.05243 -0.00016 0.00000 0.00385 0.00406 -2.04836 D27 -0.01864 0.00125 0.00000 0.00710 0.00703 -0.01161 D28 -2.11180 -0.00181 0.00000 -0.00034 0.00006 -2.11174 D29 -0.00608 -0.00007 0.00000 0.00247 0.00252 -0.00356 D30 2.02771 0.00135 0.00000 0.00572 0.00549 2.03319 D31 1.57064 -0.02750 0.00000 -0.09215 -0.09189 1.47875 D32 -1.56616 -0.00846 0.00000 -0.01632 -0.01604 -1.58219 D33 0.00075 -0.02106 0.00000 -0.09290 -0.09287 -0.09213 D34 -3.13605 -0.00201 0.00000 -0.01707 -0.01702 3.13011 D35 3.11464 -0.00838 0.00000 -0.04236 -0.04238 3.07225 D36 -0.02216 0.01066 0.00000 0.03347 0.03347 0.01131 D37 -1.55119 0.02431 0.00000 0.07930 0.07957 -1.47161 D38 0.00739 0.02788 0.00000 0.11942 0.11930 0.12670 D39 3.12411 0.00146 0.00000 0.01016 0.01028 3.13439 D40 1.58562 0.00530 0.00000 0.00360 0.00391 1.58954 D41 -3.13898 0.00887 0.00000 0.04373 0.04364 -3.09534 D42 -0.02227 -0.01755 0.00000 -0.06553 -0.06538 -0.08765 Item Value Threshold Converged? Maximum Force 0.059102 0.000450 NO RMS Force 0.015301 0.000300 NO Maximum Displacement 0.288403 0.001800 NO RMS Displacement 0.068397 0.001200 NO Predicted change in Energy=-5.041835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137155 -0.396109 -2.261696 2 6 0 0.107414 0.213291 -2.412162 3 6 0 1.276759 -0.509423 -2.394838 4 6 0 1.270114 -0.630151 0.018692 5 6 0 0.118291 0.098589 0.050648 6 6 0 -1.169223 -0.407913 -0.082720 7 1 0 -2.031044 0.194908 -2.260588 8 1 0 0.153577 1.286354 -2.438428 9 1 0 0.215654 1.167375 0.114818 10 1 0 -1.369734 -1.461350 -0.112489 11 1 0 -2.001459 0.265488 -0.034023 12 1 0 -1.235030 -1.464217 -2.276430 13 1 0 2.243201 -0.036930 -2.489156 14 1 0 1.251686 -1.569600 -2.424291 15 1 0 1.240972 -1.702085 -0.034395 16 1 0 2.239729 -0.176800 0.065136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393900 0.000000 3 C 2.420237 1.374766 0.000000 4 C 3.324137 2.823529 2.416557 0.000000 5 C 2.677275 2.465503 2.773469 1.363370 0.000000 6 C 2.179244 2.728002 3.367347 2.451538 1.389972 7 H 1.071607 2.143902 3.384622 4.095544 3.157646 8 H 2.127887 1.074376 2.118549 3.310148 2.758175 9 H 3.149983 2.703261 3.199370 2.086199 1.075129 10 H 2.409963 3.205446 3.622045 2.770722 2.161999 11 H 2.479367 3.178933 4.113472 3.392364 2.127995 12 H 1.072685 2.152815 2.689746 3.498427 3.112737 13 H 3.406985 2.151772 1.079887 2.754652 3.314243 14 H 2.666473 2.118539 1.060883 2.617454 3.192610 15 H 3.510261 3.256900 2.644885 1.073643 2.123693 16 H 4.106773 3.291799 2.662597 1.071372 2.139287 6 7 8 9 10 6 C 0.000000 7 H 2.418520 0.000000 8 H 3.188997 2.448561 0.000000 9 H 2.106760 3.411144 2.556771 0.000000 10 H 1.072763 2.791926 3.909008 3.078201 0.000000 11 H 1.071660 2.227880 3.386372 2.398154 1.840435 12 H 2.435667 1.840268 3.085468 3.840290 2.168132 13 H 4.192039 4.286626 2.473899 3.513114 4.553110 14 H 3.562762 3.730497 3.059823 3.874464 3.496854 15 H 2.736103 4.388691 3.986549 3.050794 2.622945 16 H 3.419975 4.877157 3.572210 2.430258 3.835342 11 12 13 14 15 11 H 0.000000 12 H 2.933886 0.000000 13 H 4.912868 3.765699 0.000000 14 H 4.434398 2.493336 1.826578 0.000000 15 H 3.792717 3.348715 3.130982 2.393589 0.000000 16 H 4.265340 4.383414 2.558120 3.018835 1.825901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859681 -1.361744 -0.235736 2 6 0 -1.231862 -0.208309 0.452759 3 6 0 -1.388234 0.999526 -0.184944 4 6 0 0.995387 1.396485 -0.207780 5 6 0 1.197256 0.213481 0.439158 6 6 0 1.293851 -1.036373 -0.161307 7 1 0 -0.727097 -2.285634 0.290752 8 1 0 -1.295971 -0.248533 1.524467 9 1 0 1.213919 0.238720 1.513861 10 1 0 1.327775 -1.158616 -1.226542 11 1 0 1.460769 -1.898087 0.453546 12 1 0 -0.827549 -1.379461 -1.307793 13 1 0 -1.655020 1.898936 0.349885 14 1 0 -1.382915 1.050415 -1.244593 15 1 0 0.978418 1.440402 -1.280391 16 1 0 0.867371 2.323466 0.313906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242244 3.8098183 2.4032864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9469815671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.577581653 A.U. after 14 cycles Convg = 0.7288D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060922 0.011314079 0.042515821 2 6 0.021468975 -0.025425156 -0.053212871 3 6 -0.018860546 0.029690626 0.001525851 4 6 -0.018234819 0.007981246 -0.012268438 5 6 0.019309649 -0.014199243 0.061828741 6 6 0.005513838 0.004488630 -0.045464308 7 1 -0.001263874 -0.002959970 -0.014129576 8 1 0.000160221 -0.000522864 0.001422881 9 1 -0.000641079 0.000530430 -0.002020227 10 1 0.000482249 0.000853397 0.014357322 11 1 -0.001597593 -0.003668621 0.010596828 12 1 -0.000509409 0.001581850 -0.012114995 13 1 -0.006160393 -0.002038504 -0.000485242 14 1 0.000476698 -0.008852795 -0.002880633 15 1 0.000278835 -0.000127349 0.005001038 16 1 -0.001483675 0.001354244 0.005327808 ------------------------------------------------------------------- Cartesian Forces: Max 0.061828741 RMS 0.017716297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028362250 RMS 0.007337361 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02983 0.00471 0.02192 0.02239 0.02834 Eigenvalues --- 0.03543 0.03936 0.04783 0.04945 0.05485 Eigenvalues --- 0.05735 0.05988 0.06162 0.07835 0.07948 Eigenvalues --- 0.08074 0.08134 0.08224 0.08340 0.08687 Eigenvalues --- 0.09771 0.09865 0.13244 0.15875 0.15940 Eigenvalues --- 0.18078 0.18374 0.22014 0.35441 0.36535 Eigenvalues --- 0.36551 0.36731 0.36736 0.36744 0.36942 Eigenvalues --- 0.36943 0.36955 0.39085 0.42060 0.43473 Eigenvalues --- 0.44929 0.483361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D9 D15 D8 1 0.58605 -0.54128 0.20429 0.16795 0.15628 A16 D26 A29 D14 D12 1 0.13527 -0.12503 0.12447 0.11994 0.11982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01584 -0.01584 -0.00686 -0.02983 2 R2 -0.58605 0.58605 0.00272 0.00471 3 R3 0.00140 -0.00140 -0.00061 0.02192 4 R4 0.00115 -0.00115 -0.00137 0.02239 5 R5 -0.00897 0.00897 -0.00465 0.02834 6 R6 -0.00004 0.00004 0.01039 0.03543 7 R7 0.54128 -0.54128 0.00583 0.03936 8 R8 -0.00152 0.00152 0.00073 0.04783 9 R9 -0.00156 0.00156 0.00713 0.04945 10 R10 -0.04030 0.04030 0.00003 0.05485 11 R11 -0.00136 0.00136 0.00095 0.05735 12 R12 -0.00165 0.00165 0.00267 0.05988 13 R13 0.02717 -0.02717 -0.00229 0.06162 14 R14 -0.00003 0.00003 0.00016 0.07835 15 R15 0.00116 -0.00116 0.00027 0.07948 16 R16 0.00140 -0.00140 -0.00148 0.08074 17 A1 0.10407 -0.10407 0.00096 0.08134 18 A2 -0.08202 0.08202 -0.00121 0.08224 19 A3 0.02481 -0.02481 0.00002 0.08340 20 A4 -0.05803 0.05803 -0.00468 0.08687 21 A5 0.01680 -0.01680 -0.00075 0.09771 22 A6 0.04840 -0.04840 0.00231 0.09865 23 A7 -0.04239 0.04239 -0.00518 0.13244 24 A8 0.01817 -0.01817 0.00192 0.15875 25 A9 0.02418 -0.02418 -0.00176 0.15940 26 A10 -0.08235 0.08235 0.01818 0.18078 27 A11 0.02434 -0.02434 0.00940 0.18374 28 A12 0.02698 -0.02698 0.00031 0.22014 29 A13 0.03983 -0.03983 -0.00324 0.35441 30 A14 -0.02248 0.02248 0.00041 0.36535 31 A15 -0.04149 0.04149 -0.00023 0.36551 32 A16 -0.13527 0.13527 0.00051 0.36731 33 A17 0.01642 -0.01642 -0.00003 0.36736 34 A18 0.04576 -0.04576 -0.00114 0.36744 35 A19 0.10479 -0.10479 -0.00008 0.36942 36 A20 -0.05908 0.05908 0.00007 0.36943 37 A21 -0.04395 0.04395 -0.00073 0.36955 38 A22 0.03363 -0.03363 0.00458 0.39085 39 A23 -0.01532 0.01532 -0.00499 0.42060 40 A24 -0.01856 0.01856 0.01067 0.43473 41 A25 0.10635 -0.10635 0.00238 0.44929 42 A26 -0.00793 0.00793 -0.01647 0.48336 43 A27 -0.03371 0.03371 0.000001000.00000 44 A28 0.06780 -0.06780 0.000001000.00000 45 A29 -0.12447 0.12447 0.000001000.00000 46 A30 0.04855 -0.04855 0.000001000.00000 47 D1 0.08042 -0.08042 0.000001000.00000 48 D2 0.07911 -0.07911 0.000001000.00000 49 D3 0.06108 -0.06108 0.000001000.00000 50 D4 0.05977 -0.05977 0.000001000.00000 51 D5 -0.00761 0.00761 0.000001000.00000 52 D6 -0.00892 0.00892 0.000001000.00000 53 D7 -0.08595 0.08595 0.000001000.00000 54 D8 -0.15628 0.15628 0.000001000.00000 55 D9 -0.20429 0.20429 0.000001000.00000 56 D10 -0.00148 0.00148 0.000001000.00000 57 D11 -0.07181 0.07181 0.000001000.00000 58 D12 -0.11982 0.11982 0.000001000.00000 59 D13 -0.04961 0.04961 0.000001000.00000 60 D14 -0.11994 0.11994 0.000001000.00000 61 D15 -0.16795 0.16795 0.000001000.00000 62 D16 0.06614 -0.06614 0.000001000.00000 63 D17 0.06816 -0.06816 0.000001000.00000 64 D18 -0.00716 0.00716 0.000001000.00000 65 D19 0.06704 -0.06704 0.000001000.00000 66 D20 0.06906 -0.06906 0.000001000.00000 67 D21 -0.00626 0.00626 0.000001000.00000 68 D22 0.00392 -0.00392 0.000001000.00000 69 D23 0.10868 -0.10868 0.000001000.00000 70 D24 0.06556 -0.06556 0.000001000.00000 71 D25 0.02026 -0.02026 0.000001000.00000 72 D26 0.12503 -0.12503 0.000001000.00000 73 D27 0.08191 -0.08191 0.000001000.00000 74 D28 -0.02279 0.02279 0.000001000.00000 75 D29 0.08197 -0.08197 0.000001000.00000 76 D30 0.03886 -0.03886 0.000001000.00000 77 D31 -0.04196 0.04196 0.000001000.00000 78 D32 -0.03713 0.03713 0.000001000.00000 79 D33 0.01963 -0.01963 0.000001000.00000 80 D34 0.02446 -0.02446 0.000001000.00000 81 D35 -0.07471 0.07471 0.000001000.00000 82 D36 -0.06989 0.06989 0.000001000.00000 83 D37 -0.04194 0.04194 0.000001000.00000 84 D38 0.02267 -0.02267 0.000001000.00000 85 D39 -0.04599 0.04599 0.000001000.00000 86 D40 -0.04663 0.04663 0.000001000.00000 87 D41 0.01798 -0.01798 0.000001000.00000 88 D42 -0.05068 0.05068 0.000001000.00000 RFO step: Lambda0=1.502931459D-03 Lambda=-9.10808681D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05402988 RMS(Int)= 0.00237933 Iteration 2 RMS(Cart)= 0.00220125 RMS(Int)= 0.00103995 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00103994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 -0.00158 0.00000 0.00662 0.00588 2.63997 R2 4.11817 0.01290 0.00000 0.07345 0.07331 4.19148 R3 2.02504 -0.00059 0.00000 -0.00006 -0.00006 2.02498 R4 2.02708 -0.00136 0.00000 -0.00144 -0.00144 2.02564 R5 2.59793 -0.02836 0.00000 -0.02896 -0.02923 2.56870 R6 2.03028 -0.00055 0.00000 0.00058 0.00058 2.03086 R7 4.56663 0.02446 0.00000 -0.08219 -0.08204 4.48459 R8 2.04069 -0.00636 0.00000 -0.00801 -0.00801 2.03268 R9 2.00478 0.00892 0.00000 0.01198 0.01198 2.01676 R10 2.57640 -0.02284 0.00000 -0.01092 -0.01063 2.56576 R11 2.02889 -0.00013 0.00000 0.00068 0.00068 2.02957 R12 2.02460 -0.00054 0.00000 0.00021 0.00021 2.02481 R13 2.62667 -0.00027 0.00000 0.00480 0.00550 2.63217 R14 2.03170 0.00035 0.00000 0.00202 0.00202 2.03371 R15 2.02723 -0.00133 0.00000 -0.00141 -0.00141 2.02582 R16 2.02514 -0.00058 0.00000 -0.00013 -0.00013 2.02502 A1 1.69455 0.00692 0.00000 0.01933 0.01766 1.71221 A2 2.09877 0.00155 0.00000 0.02972 0.02616 2.12493 A3 2.11217 -0.00309 0.00000 -0.02224 -0.02397 2.08820 A4 1.56047 0.01042 0.00000 0.08092 0.08003 1.64050 A5 1.57779 -0.00111 0.00000 0.02747 0.02834 1.60614 A6 2.06357 -0.00075 0.00000 -0.02559 -0.02931 2.03426 A7 2.12735 -0.00032 0.00000 0.01497 0.01478 2.14213 A8 2.06878 -0.00023 0.00000 -0.01116 -0.01188 2.05690 A9 2.08153 -0.00034 0.00000 -0.00967 -0.01030 2.07123 A10 1.60731 0.00762 0.00000 0.04098 0.04104 1.64835 A11 2.12952 -0.00089 0.00000 0.00309 0.00225 2.13178 A12 2.10006 -0.00005 0.00000 -0.01728 -0.01720 2.08286 A13 1.68258 0.00259 0.00000 -0.00088 -0.00065 1.68193 A14 1.54853 -0.00640 0.00000 -0.00255 -0.00246 1.54607 A15 2.04426 0.00033 0.00000 0.00837 0.00820 2.05246 A16 1.56983 0.00413 0.00000 0.06019 0.06104 1.63087 A17 1.57137 -0.00455 0.00000 -0.00873 -0.00741 1.56395 A18 1.59046 0.00687 0.00000 0.02478 0.02305 1.61351 A19 2.10818 0.00156 0.00000 -0.03919 -0.04041 2.06777 A20 2.13815 -0.00230 0.00000 0.02377 0.02192 2.16007 A21 2.03665 0.00060 0.00000 0.01369 0.01310 2.04975 A22 2.19634 -0.00341 0.00000 -0.02588 -0.02692 2.16942 A23 2.04457 0.00219 0.00000 0.01515 0.01450 2.05908 A24 2.03964 0.00056 0.00000 0.00597 0.00544 2.04509 A25 1.65122 0.00893 0.00000 0.02310 0.02383 1.67505 A26 1.55112 0.00008 0.00000 0.05189 0.05252 1.60363 A27 1.62428 0.00694 0.00000 0.04958 0.04767 1.67195 A28 2.13368 -0.00147 0.00000 -0.04248 -0.04507 2.08861 A29 2.07831 0.00012 0.00000 0.05006 0.04720 2.12551 A30 2.06367 -0.00076 0.00000 -0.02427 -0.02778 2.03589 D1 1.48984 -0.01307 0.00000 -0.09474 -0.09524 1.39460 D2 -1.53813 -0.00401 0.00000 -0.03399 -0.03434 -1.57247 D3 3.12118 0.00346 0.00000 0.01602 0.01589 3.13706 D4 0.09321 0.01252 0.00000 0.07677 0.07679 0.17000 D5 -0.16408 -0.01546 0.00000 -0.13512 -0.13451 -0.29859 D6 3.09114 -0.00640 0.00000 -0.07437 -0.07361 3.01753 D7 -0.08075 0.00173 0.00000 0.06420 0.06459 -0.01616 D8 -2.21472 0.00295 0.00000 0.10190 0.10257 -2.11216 D9 2.00511 0.00366 0.00000 0.12329 0.12343 2.12854 D10 -2.18256 -0.00170 0.00000 0.02184 0.02190 -2.16066 D11 1.96665 -0.00048 0.00000 0.05954 0.05988 2.02652 D12 -0.09670 0.00023 0.00000 0.08092 0.08074 -0.01596 D13 2.03709 -0.00099 0.00000 0.04746 0.04688 2.08397 D14 -0.09688 0.00024 0.00000 0.08515 0.08485 -0.01203 D15 -2.16023 0.00095 0.00000 0.10654 0.10571 -2.05452 D16 -1.39141 0.01257 0.00000 0.03601 0.03682 -1.35459 D17 -3.11732 0.00476 0.00000 0.01048 0.01074 -3.10658 D18 0.17494 0.00962 0.00000 0.05644 0.05650 0.23144 D19 1.63575 0.00346 0.00000 -0.02525 -0.02464 1.61111 D20 -0.09015 -0.00436 0.00000 -0.05078 -0.05072 -0.14088 D21 -3.08108 0.00050 0.00000 -0.00482 -0.00496 -3.08604 D22 -0.01209 -0.00196 0.00000 0.01575 0.01693 0.00484 D23 2.09609 -0.00040 0.00000 -0.02343 -0.02296 2.07313 D24 -2.15034 0.00017 0.00000 -0.00967 -0.00981 -2.16015 D25 2.12664 -0.00137 0.00000 0.02519 0.02611 2.15275 D26 -2.04836 0.00019 0.00000 -0.01399 -0.01378 -2.06215 D27 -0.01161 0.00076 0.00000 -0.00023 -0.00063 -0.01224 D28 -2.11174 -0.00170 0.00000 0.03330 0.03406 -2.07768 D29 -0.00356 -0.00014 0.00000 -0.00588 -0.00583 -0.00939 D30 2.03319 0.00044 0.00000 0.00788 0.00732 2.04052 D31 1.47875 -0.01417 0.00000 -0.07940 -0.07972 1.39903 D32 -1.58219 -0.00414 0.00000 -0.00696 -0.00740 -1.58959 D33 -0.09213 -0.01134 0.00000 -0.10514 -0.10446 -0.19659 D34 3.13011 -0.00130 0.00000 -0.03270 -0.03214 3.09797 D35 3.07225 -0.00343 0.00000 -0.01133 -0.01063 3.06162 D36 0.01131 0.00661 0.00000 0.06111 0.06169 0.07300 D37 -1.47161 0.01159 0.00000 0.05432 0.05526 -1.41635 D38 0.12670 0.01719 0.00000 0.12636 0.12549 0.25219 D39 3.13439 -0.00150 0.00000 -0.02299 -0.02369 3.11070 D40 1.58954 0.00164 0.00000 -0.01756 -0.01614 1.57339 D41 -3.09534 0.00724 0.00000 0.05449 0.05409 -3.04125 D42 -0.08765 -0.01145 0.00000 -0.09486 -0.09509 -0.18273 Item Value Threshold Converged? Maximum Force 0.028362 0.000450 NO RMS Force 0.007337 0.000300 NO Maximum Displacement 0.169276 0.001800 NO RMS Displacement 0.053784 0.001200 NO Predicted change in Energy=-1.049223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142087 -0.361607 -2.283102 2 6 0 0.123732 0.202777 -2.458637 3 6 0 1.269992 -0.523245 -2.376987 4 6 0 1.271167 -0.598880 -0.005052 5 6 0 0.121443 0.115680 0.099859 6 6 0 -1.153563 -0.420068 -0.065866 7 1 0 -2.035510 0.226610 -2.346877 8 1 0 0.194038 1.274267 -2.502385 9 1 0 0.197960 1.185996 0.182114 10 1 0 -1.287156 -1.483709 -0.059393 11 1 0 -2.036097 0.175911 0.053530 12 1 0 -1.262483 -1.424668 -2.349642 13 1 0 2.241221 -0.073131 -2.482470 14 1 0 1.215568 -1.589055 -2.384548 15 1 0 1.206292 -1.670120 -0.046533 16 1 0 2.249235 -0.165331 0.054064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397011 0.000000 3 C 2.419312 1.359297 0.000000 4 C 3.327102 2.824774 2.373141 0.000000 5 C 2.739126 2.559979 2.803953 1.357744 0.000000 6 C 2.218037 2.782943 3.350455 2.432075 1.392885 7 H 1.071574 2.162263 3.389621 4.135178 3.263628 8 H 2.123534 1.074684 2.098678 3.302356 2.849432 9 H 3.204386 2.818829 3.258796 2.091073 1.076195 10 H 2.495002 3.254414 3.582281 2.707562 2.137184 11 H 2.558912 3.313090 4.162506 3.397312 2.158877 12 H 1.071924 2.140573 2.688260 3.549425 3.207487 13 H 3.401432 2.135522 1.075646 2.712013 3.346271 14 H 2.659973 2.099585 1.067225 2.577894 3.205543 15 H 3.497046 3.240051 2.598152 1.074004 2.094614 16 H 4.123341 3.311637 2.645190 1.071483 2.146757 6 7 8 9 10 6 C 0.000000 7 H 2.529632 0.000000 8 H 3.259359 2.468330 0.000000 9 H 2.113657 3.507793 2.685953 0.000000 10 H 1.072017 2.952593 3.970966 3.064509 0.000000 11 H 1.071594 2.400943 3.565472 2.455161 1.824281 12 H 2.497343 1.823266 3.070673 3.918960 2.291142 13 H 4.181495 4.289366 2.450884 3.586129 4.506714 14 H 3.515053 3.723918 3.042371 3.914612 3.417758 15 H 2.670565 4.404367 3.965511 3.037500 2.500439 16 H 3.414426 4.927188 3.582137 2.459717 3.775851 11 12 13 14 15 11 H 0.000000 12 H 2.989242 0.000000 13 H 4.978832 3.757691 0.000000 14 H 4.430875 2.483743 1.832915 0.000000 15 H 3.732416 3.385175 3.091155 2.339438 0.000000 16 H 4.298897 4.438006 2.538222 3.007040 1.833641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992857 -1.296771 -0.198625 2 6 0 -1.288843 -0.091698 0.443116 3 6 0 -1.280390 1.105392 -0.200773 4 6 0 1.084573 1.302046 -0.192275 5 6 0 1.262591 0.117273 0.446546 6 6 0 1.218535 -1.126302 -0.179321 7 1 0 -1.000244 -2.231385 0.325506 8 1 0 -1.370091 -0.100257 1.514690 9 1 0 1.306384 0.125076 1.521821 10 1 0 1.267634 -1.184208 -1.248647 11 1 0 1.392486 -2.035944 0.359756 12 1 0 -1.017594 -1.347450 -1.269065 13 1 0 -1.478911 2.031160 0.309677 14 1 0 -1.251731 1.125232 -1.267429 15 1 0 1.080466 1.309154 -1.266247 16 1 0 1.049947 2.248971 0.307936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573011 3.7189863 2.3703921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1763865211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590000620 A.U. after 14 cycles Convg = 0.6387D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004142439 0.004062911 0.036510323 2 6 0.002209875 -0.009315634 -0.035716415 3 6 -0.009060320 0.011223753 0.000825163 4 6 -0.013329447 0.000606595 -0.008047668 5 6 0.007364601 -0.002811312 0.042186165 6 6 0.006134335 0.001423727 -0.038971433 7 1 0.001202294 0.000480976 -0.008255074 8 1 -0.000094047 0.000314455 0.000570164 9 1 -0.000329308 -0.000002535 -0.001212947 10 1 -0.000899112 -0.000889507 0.007341666 11 1 0.001638587 0.000294808 0.006397756 12 1 -0.000685291 -0.000357506 -0.006378962 13 1 -0.003314374 -0.001422790 -0.000881396 14 1 0.002925573 -0.004523313 -0.002478961 15 1 0.004284385 -0.000394848 0.003072055 16 1 -0.002190191 0.001310222 0.005039563 ------------------------------------------------------------------- Cartesian Forces: Max 0.042186165 RMS 0.011995597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017739408 RMS 0.004580711 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02995 0.00612 0.01865 0.02205 0.02286 Eigenvalues --- 0.02942 0.03912 0.04876 0.04957 0.05670 Eigenvalues --- 0.05724 0.05987 0.06148 0.07583 0.07754 Eigenvalues --- 0.08070 0.08078 0.08130 0.08205 0.08575 Eigenvalues --- 0.09476 0.10222 0.13466 0.15728 0.15808 Eigenvalues --- 0.17998 0.18430 0.22060 0.35440 0.36535 Eigenvalues --- 0.36550 0.36729 0.36736 0.36745 0.36941 Eigenvalues --- 0.36943 0.36954 0.39077 0.42148 0.43035 Eigenvalues --- 0.44842 0.484271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D15 A1 D26 1 0.61590 -0.59685 -0.12581 0.12004 0.11994 A16 A3 A25 A10 D13 1 -0.11956 -0.11518 0.11389 -0.11128 -0.10227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02589 0.02589 0.01619 -0.02995 2 R2 -0.59685 -0.59685 0.00392 0.00612 3 R3 0.00171 0.00171 0.00917 0.01865 4 R4 0.00143 0.00143 0.00053 0.02205 5 R5 -0.02342 -0.02342 0.00200 0.02286 6 R6 0.00001 0.00001 0.00386 0.02942 7 R7 0.61590 0.61590 0.00038 0.03912 8 R8 -0.00163 -0.00163 0.00220 0.04876 9 R9 -0.00130 -0.00130 0.00077 0.04957 10 R10 -0.02705 -0.02705 -0.00079 0.05670 11 R11 -0.00134 -0.00134 -0.00003 0.05724 12 R12 -0.00161 -0.00161 0.00264 0.05987 13 R13 0.02444 0.02444 -0.00065 0.06148 14 R14 0.00000 0.00000 0.00030 0.07583 15 R15 0.00143 0.00143 0.00080 0.07754 16 R16 0.00171 0.00171 0.00127 0.08070 17 A1 0.12004 0.12004 -0.00082 0.08078 18 A2 0.04405 0.04405 0.00036 0.08130 19 A3 -0.11518 -0.11518 0.00150 0.08205 20 A4 -0.05194 -0.05194 -0.00240 0.08575 21 A5 0.01084 0.01084 -0.00150 0.09476 22 A6 0.04786 0.04786 -0.00275 0.10222 23 A7 -0.00349 -0.00349 -0.00346 0.13466 24 A8 0.00097 0.00097 0.00157 0.15728 25 A9 0.00282 0.00282 -0.00084 0.15808 26 A10 -0.11128 -0.11128 0.01209 0.17998 27 A11 0.03759 0.03759 0.00077 0.18430 28 A12 0.02638 0.02638 -0.00122 0.22060 29 A13 0.05244 0.05244 -0.00177 0.35440 30 A14 -0.01483 -0.01483 -0.00012 0.36535 31 A15 -0.04979 -0.04979 -0.00012 0.36550 32 A16 -0.11956 -0.11956 -0.00007 0.36729 33 A17 -0.00975 -0.00975 0.00008 0.36736 34 A18 0.05820 0.05820 0.00042 0.36745 35 A19 0.09333 0.09333 -0.00046 0.36941 36 A20 -0.03388 -0.03388 0.00006 0.36943 37 A21 -0.05107 -0.05107 -0.00050 0.36954 38 A22 0.00116 0.00116 0.00219 0.39077 39 A23 0.00088 0.00088 -0.00089 0.42148 40 A24 -0.00194 -0.00194 0.00154 0.43035 41 A25 0.11389 0.11389 0.00029 0.44842 42 A26 0.01320 0.01320 -0.00824 0.48427 43 A27 -0.04836 -0.04836 0.000001000.00000 44 A28 -0.03470 -0.03470 0.000001000.00000 45 A29 -0.03500 -0.03500 0.000001000.00000 46 A30 0.04765 0.04765 0.000001000.00000 47 D1 0.05576 0.05576 0.000001000.00000 48 D2 0.05345 0.05345 0.000001000.00000 49 D3 0.08273 0.08273 0.000001000.00000 50 D4 0.08042 0.08042 0.000001000.00000 51 D5 -0.00328 -0.00328 0.000001000.00000 52 D6 -0.00559 -0.00559 0.000001000.00000 53 D7 -0.00198 -0.00198 0.000001000.00000 54 D8 0.02000 0.02000 0.000001000.00000 55 D9 -0.02552 -0.02552 0.000001000.00000 56 D10 -0.05701 -0.05701 0.000001000.00000 57 D11 -0.03503 -0.03503 0.000001000.00000 58 D12 -0.08055 -0.08055 0.000001000.00000 59 D13 -0.10227 -0.10227 0.000001000.00000 60 D14 -0.08029 -0.08029 0.000001000.00000 61 D15 -0.12581 -0.12581 0.000001000.00000 62 D16 0.06542 0.06542 0.000001000.00000 63 D17 0.06802 0.06802 0.000001000.00000 64 D18 -0.01205 -0.01205 0.000001000.00000 65 D19 0.06756 0.06756 0.000001000.00000 66 D20 0.07017 0.07017 0.000001000.00000 67 D21 -0.00991 -0.00991 0.000001000.00000 68 D22 0.00346 0.00346 0.000001000.00000 69 D23 0.09339 0.09339 0.000001000.00000 70 D24 0.04267 0.04267 0.000001000.00000 71 D25 0.03001 0.03001 0.000001000.00000 72 D26 0.11994 0.11994 0.000001000.00000 73 D27 0.06922 0.06922 0.000001000.00000 74 D28 -0.02018 -0.02018 0.000001000.00000 75 D29 0.06974 0.06974 0.000001000.00000 76 D30 0.01902 0.01902 0.000001000.00000 77 D31 -0.05940 -0.05940 0.000001000.00000 78 D32 -0.06003 -0.06003 0.000001000.00000 79 D33 0.00989 0.00989 0.000001000.00000 80 D34 0.00926 0.00926 0.000001000.00000 81 D35 -0.07408 -0.07408 0.000001000.00000 82 D36 -0.07472 -0.07472 0.000001000.00000 83 D37 -0.06531 -0.06531 0.000001000.00000 84 D38 0.01080 0.01080 0.000001000.00000 85 D39 -0.07365 -0.07365 0.000001000.00000 86 D40 -0.06446 -0.06446 0.000001000.00000 87 D41 0.01165 0.01165 0.000001000.00000 88 D42 -0.07279 -0.07279 0.000001000.00000 RFO step: Lambda0=7.081839856D-03 Lambda=-6.59782315D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.05109078 RMS(Int)= 0.00307691 Iteration 2 RMS(Cart)= 0.00390154 RMS(Int)= 0.00062378 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00062376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63997 -0.00465 0.00000 0.00380 0.00326 2.64323 R2 4.19148 -0.00194 0.00000 0.10625 0.10596 4.29744 R3 2.02498 -0.00025 0.00000 -0.00030 -0.00030 2.02469 R4 2.02564 0.00083 0.00000 0.00247 0.00247 2.02811 R5 2.56870 -0.00882 0.00000 -0.00324 -0.00344 2.56526 R6 2.03086 0.00028 0.00000 0.00184 0.00184 2.03270 R7 4.48459 0.01774 0.00000 -0.22512 -0.22484 4.25975 R8 2.03268 -0.00350 0.00000 -0.00315 -0.00315 2.02953 R9 2.01676 0.00439 0.00000 0.00543 0.00543 2.02219 R10 2.56576 -0.01001 0.00000 -0.00189 -0.00161 2.56415 R11 2.02957 0.00002 0.00000 0.00202 0.00202 2.03160 R12 2.02481 -0.00119 0.00000 -0.00156 -0.00156 2.02325 R13 2.63217 -0.00258 0.00000 0.00500 0.00546 2.63763 R14 2.03371 -0.00012 0.00000 0.00093 0.00093 2.03464 R15 2.02582 0.00104 0.00000 0.00314 0.00314 2.02896 R16 2.02502 -0.00047 0.00000 -0.00091 -0.00091 2.02411 A1 1.71221 0.00540 0.00000 -0.00276 -0.00330 1.70890 A2 2.12493 -0.00240 0.00000 -0.04190 -0.04288 2.08205 A3 2.08820 -0.00065 0.00000 0.04736 0.04682 2.13502 A4 1.64050 0.00584 0.00000 0.06840 0.06943 1.70993 A5 1.60614 -0.00174 0.00000 0.01949 0.01918 1.62532 A6 2.03426 0.00031 0.00000 -0.02956 -0.03146 2.00280 A7 2.14213 -0.00230 0.00000 -0.00046 -0.00067 2.14146 A8 2.05690 0.00038 0.00000 -0.00769 -0.00831 2.04859 A9 2.07123 0.00097 0.00000 -0.00080 -0.00154 2.06969 A10 1.64835 0.00415 0.00000 0.06150 0.06155 1.70991 A11 2.13178 -0.00136 0.00000 -0.01545 -0.01616 2.11562 A12 2.08286 0.00161 0.00000 -0.00659 -0.00696 2.07590 A13 1.68193 0.00300 0.00000 -0.01158 -0.01116 1.67077 A14 1.54607 -0.00420 0.00000 -0.00253 -0.00221 1.54386 A15 2.05246 -0.00085 0.00000 0.01279 0.01248 2.06494 A16 1.63087 0.00274 0.00000 0.07293 0.07365 1.70452 A17 1.56395 -0.00405 0.00000 -0.00756 -0.00582 1.55813 A18 1.61351 0.00627 0.00000 0.00931 0.00797 1.62148 A19 2.06777 0.00381 0.00000 -0.03716 -0.03835 2.02942 A20 2.16007 -0.00382 0.00000 0.01106 0.00930 2.16936 A21 2.04975 -0.00058 0.00000 0.01730 0.01669 2.06644 A22 2.16942 -0.00462 0.00000 -0.02529 -0.02616 2.14327 A23 2.05908 0.00231 0.00000 0.01172 0.01110 2.07018 A24 2.04509 0.00139 0.00000 0.00527 0.00490 2.04998 A25 1.67505 0.00872 0.00000 0.00744 0.00816 1.68321 A26 1.60363 -0.00200 0.00000 0.03027 0.02969 1.63332 A27 1.67195 0.00313 0.00000 0.04865 0.04830 1.72025 A28 2.08861 -0.00003 0.00000 -0.00206 -0.00310 2.08551 A29 2.12551 -0.00315 0.00000 0.00733 0.00603 2.13153 A30 2.03589 0.00041 0.00000 -0.02905 -0.03073 2.00516 D1 1.39460 -0.00853 0.00000 -0.09014 -0.09008 1.30452 D2 -1.57247 -0.00224 0.00000 -0.03015 -0.03008 -1.60255 D3 3.13706 0.00142 0.00000 -0.02023 -0.02091 3.11616 D4 0.17000 0.00771 0.00000 0.03976 0.03910 0.20909 D5 -0.29859 -0.00955 0.00000 -0.12142 -0.12137 -0.41996 D6 3.01753 -0.00326 0.00000 -0.06144 -0.06137 2.95616 D7 -0.01616 0.00069 0.00000 0.03204 0.03186 0.01570 D8 -2.11216 0.00014 0.00000 0.02915 0.02947 -2.08268 D9 2.12854 -0.00030 0.00000 0.05019 0.05019 2.17873 D10 -2.16066 0.00095 0.00000 0.06079 0.06074 -2.09992 D11 2.02652 0.00040 0.00000 0.05790 0.05836 2.08489 D12 -0.01596 -0.00003 0.00000 0.07894 0.07908 0.06312 D13 2.08397 0.00037 0.00000 0.08351 0.08284 2.16681 D14 -0.01203 -0.00018 0.00000 0.08062 0.08046 0.06843 D15 -2.05452 -0.00061 0.00000 0.10166 0.10118 -1.95334 D16 -1.35459 0.00955 0.00000 0.03615 0.03613 -1.31846 D17 -3.10658 0.00352 0.00000 0.01284 0.01322 -3.09336 D18 0.23144 0.00720 0.00000 0.06732 0.06726 0.29870 D19 1.61111 0.00315 0.00000 -0.02496 -0.02520 1.58591 D20 -0.14088 -0.00288 0.00000 -0.04826 -0.04812 -0.18899 D21 -3.08604 0.00080 0.00000 0.00621 0.00592 -3.08012 D22 0.00484 -0.00190 0.00000 0.00356 0.00449 0.00933 D23 2.07313 0.00172 0.00000 -0.03236 -0.03180 2.04133 D24 -2.16015 0.00105 0.00000 -0.01524 -0.01526 -2.17541 D25 2.15275 -0.00203 0.00000 -0.00281 -0.00220 2.15055 D26 -2.06215 0.00159 0.00000 -0.03873 -0.03848 -2.10063 D27 -0.01224 0.00092 0.00000 -0.02161 -0.02194 -0.03418 D28 -2.07768 -0.00327 0.00000 0.00942 0.00982 -2.06786 D29 -0.00939 0.00035 0.00000 -0.02649 -0.02646 -0.03586 D30 2.04052 -0.00031 0.00000 -0.00937 -0.00992 2.03059 D31 1.39903 -0.01103 0.00000 -0.05718 -0.05718 1.34185 D32 -1.58959 -0.00394 0.00000 0.00782 0.00768 -1.58191 D33 -0.19659 -0.00818 0.00000 -0.08550 -0.08455 -0.28114 D34 3.09797 -0.00110 0.00000 -0.02050 -0.01969 3.07829 D35 3.06162 -0.00206 0.00000 0.00479 0.00527 3.06689 D36 0.07300 0.00503 0.00000 0.06979 0.07013 0.14313 D37 -1.41635 0.00813 0.00000 0.07212 0.07240 -1.34395 D38 0.25219 0.01089 0.00000 0.11131 0.11116 0.36336 D39 3.11070 -0.00059 0.00000 0.00740 0.00730 3.11800 D40 1.57339 0.00118 0.00000 0.00814 0.00878 1.58218 D41 -3.04125 0.00394 0.00000 0.04733 0.04755 -2.99370 D42 -0.18273 -0.00754 0.00000 -0.05658 -0.05632 -0.23906 Item Value Threshold Converged? Maximum Force 0.017739 0.000450 NO RMS Force 0.004581 0.000300 NO Maximum Displacement 0.177134 0.001800 NO RMS Displacement 0.052615 0.001200 NO Predicted change in Energy=-2.025610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142483 -0.359666 -2.313782 2 6 0 0.131706 0.189543 -2.490641 3 6 0 1.270349 -0.529365 -2.319156 4 6 0 1.273886 -0.576380 -0.065487 5 6 0 0.128850 0.124401 0.131882 6 6 0 -1.138657 -0.433958 -0.040891 7 1 0 -2.004374 0.264026 -2.440613 8 1 0 0.204098 1.260897 -2.553925 9 1 0 0.190264 1.194540 0.233283 10 1 0 -1.255158 -1.500806 -0.008440 11 1 0 -2.035769 0.123111 0.138395 12 1 0 -1.331768 -1.412006 -2.406380 13 1 0 2.237271 -0.072582 -2.418363 14 1 0 1.212075 -1.597856 -2.312525 15 1 0 1.176817 -1.646465 -0.101277 16 1 0 2.256646 -0.156008 -0.004005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398738 0.000000 3 C 2.418798 1.357477 0.000000 4 C 3.307662 2.787936 2.254162 0.000000 5 C 2.798549 2.623334 2.781729 1.356892 0.000000 6 C 2.274108 2.829108 3.317062 2.416869 1.395776 7 H 1.071417 2.137964 3.371651 4.134549 3.344827 8 H 2.120654 1.075660 2.096914 3.272974 2.917335 9 H 3.267922 2.903999 3.263951 2.097536 1.076685 10 H 2.574781 3.307869 3.558271 2.693304 2.139268 11 H 2.654092 3.407960 4.170814 3.388904 2.164629 12 H 1.073230 2.171133 2.749123 3.601039 3.307072 13 H 3.393536 2.123049 1.073979 2.591900 3.314814 14 H 2.660274 2.096120 1.070099 2.469092 3.180357 15 H 3.454009 3.189396 2.485085 1.075075 2.070885 16 H 4.114684 3.289094 2.544032 1.070659 2.150491 6 7 8 9 10 6 C 0.000000 7 H 2.644865 0.000000 8 H 3.315248 2.425684 0.000000 9 H 2.119720 3.582180 2.788032 0.000000 10 H 1.073681 3.097002 4.029383 3.067991 0.000000 11 H 1.071111 2.583045 3.682411 2.472284 1.807766 12 H 2.566984 1.806282 3.086271 4.009799 2.400806 13 H 4.144859 4.255039 2.435228 3.581488 4.477121 14 H 3.470003 3.718677 3.040849 3.914424 3.377198 15 H 2.614429 4.386621 3.926120 3.025976 2.438101 16 H 3.406861 4.926437 3.566885 2.479964 3.760488 11 12 13 14 15 11 H 0.000000 12 H 3.054190 0.000000 13 H 4.983390 3.812118 0.000000 14 H 4.417830 2.552349 1.840839 0.000000 15 H 3.675534 3.414889 2.995089 2.212063 0.000000 16 H 4.303837 4.497294 2.415876 2.915359 1.843084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071387 -1.265485 -0.182603 2 6 0 -1.320681 -0.035061 0.434143 3 6 0 -1.179508 1.150723 -0.211404 4 6 0 1.072176 1.253591 -0.187303 5 6 0 1.300145 0.078312 0.451372 6 6 0 1.200266 -1.159880 -0.185099 7 1 0 -1.177570 -2.167674 0.385478 8 1 0 -1.417998 -0.029460 1.505377 9 1 0 1.367805 0.080092 1.525928 10 1 0 1.268632 -1.211060 -1.255378 11 1 0 1.403260 -2.080108 0.324069 12 1 0 -1.125064 -1.395475 -1.246578 13 1 0 -1.334886 2.083548 0.297641 14 1 0 -1.139477 1.156604 -1.280738 15 1 0 1.071624 1.219060 -1.261824 16 1 0 1.077604 2.211266 0.291382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4796015 3.7065568 2.3695379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1323605218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.592167206 A.U. after 13 cycles Convg = 0.2236D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008887615 0.011524623 0.020305626 2 6 -0.017907900 -0.009876338 -0.024989974 3 6 0.000757084 0.002965883 0.006218064 4 6 -0.005440075 -0.007419993 -0.011269494 5 6 -0.014232470 0.000965349 0.029817610 6 6 0.012542122 0.004568304 -0.022117595 7 1 -0.000959944 0.000784068 -0.002121172 8 1 -0.000331564 -0.000376999 0.000118241 9 1 -0.000459133 -0.000466818 -0.000536515 10 1 0.000997226 -0.000612114 0.001265567 11 1 0.001635239 0.003161674 0.001841781 12 1 0.004669332 -0.000447969 -0.001463282 13 1 -0.001195896 -0.003061149 -0.003126367 14 1 0.004374498 -0.002045204 -0.004780113 15 1 0.008297770 -0.000109310 0.003960727 16 1 -0.001633903 0.000445994 0.006876897 ------------------------------------------------------------------- Cartesian Forces: Max 0.029817610 RMS 0.009057851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015582481 RMS 0.004284118 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06999 0.00786 0.01928 0.02228 0.02300 Eigenvalues --- 0.02905 0.04157 0.05133 0.05415 0.05628 Eigenvalues --- 0.05914 0.06296 0.06821 0.07314 0.07736 Eigenvalues --- 0.07932 0.07998 0.08201 0.08260 0.08951 Eigenvalues --- 0.09267 0.10428 0.14168 0.15539 0.15617 Eigenvalues --- 0.18040 0.18566 0.22089 0.35441 0.36536 Eigenvalues --- 0.36551 0.36733 0.36736 0.36749 0.36942 Eigenvalues --- 0.36943 0.36957 0.39084 0.42177 0.44171 Eigenvalues --- 0.44967 0.484711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D39 1 0.58455 -0.48221 -0.17282 0.17065 0.15090 D3 D5 R1 A1 D6 1 -0.14997 0.14508 -0.13202 -0.12565 0.12223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02644 -0.13202 -0.00724 -0.06999 2 R2 -0.60200 0.58455 0.00114 0.00786 3 R3 0.00132 0.00207 0.01047 0.01928 4 R4 0.00110 0.00168 -0.00130 0.02228 5 R5 -0.04081 0.10276 0.00273 0.02300 6 R6 -0.00003 -0.00052 0.00267 0.02905 7 R7 0.52417 -0.48221 0.00127 0.04157 8 R8 -0.00168 0.00251 -0.00049 0.05133 9 R9 -0.00153 -0.00699 0.00405 0.05415 10 R10 -0.00752 0.10877 -0.00119 0.05628 11 R11 -0.00140 -0.00677 -0.00063 0.05914 12 R12 -0.00176 0.00010 -0.00154 0.06296 13 R13 0.01797 -0.11883 -0.01310 0.06821 14 R14 -0.00001 -0.00510 0.00210 0.07314 15 R15 0.00111 0.00180 -0.00275 0.07736 16 R16 0.00131 0.00066 0.00231 0.07932 17 A1 0.10758 -0.12565 0.00127 0.07998 18 A2 -0.13503 0.03966 -0.00206 0.08201 19 A3 0.05889 0.04194 -0.00174 0.08260 20 A4 -0.03260 -0.05537 -0.00537 0.08951 21 A5 -0.00403 -0.07520 -0.00753 0.09267 22 A6 0.04959 0.01601 -0.00694 0.10428 23 A7 0.03477 0.04334 -0.01113 0.14168 24 A8 -0.01308 -0.01216 0.00236 0.15539 25 A9 -0.02285 -0.02576 -0.00111 0.15617 26 A10 -0.13749 0.06785 0.01607 0.18040 27 A11 0.03256 -0.06401 0.00026 0.18566 28 A12 0.02874 0.02057 -0.00149 0.22089 29 A13 0.04300 0.00767 -0.00199 0.35441 30 A14 0.00856 0.05157 -0.00032 0.36536 31 A15 -0.04026 0.01322 -0.00105 0.36551 32 A16 -0.08822 0.11087 -0.00088 0.36733 33 A17 -0.02041 0.02159 0.00081 0.36736 34 A18 0.03926 -0.01230 -0.00023 0.36749 35 A19 0.12525 -0.00974 -0.00117 0.36942 36 A20 -0.07147 -0.02453 -0.00027 0.36943 37 A21 -0.03943 0.01006 0.00083 0.36957 38 A22 -0.03917 -0.02527 0.00127 0.39084 39 A23 0.02088 0.00584 0.00049 0.42177 40 A24 0.01782 0.02291 -0.02071 0.44171 41 A25 0.09809 -0.08556 -0.01270 0.44967 42 A26 0.02900 -0.11215 -0.00945 0.48471 43 A27 -0.05591 -0.04032 0.000001000.00000 44 A28 0.01964 0.01748 0.000001000.00000 45 A29 -0.09382 0.05422 0.000001000.00000 46 A30 0.04833 0.01567 0.000001000.00000 47 D1 0.04734 -0.01887 0.000001000.00000 48 D2 0.05653 -0.04172 0.000001000.00000 49 D3 0.03674 -0.14997 0.000001000.00000 50 D4 0.04593 -0.17282 0.000001000.00000 51 D5 -0.03307 0.14508 0.000001000.00000 52 D6 -0.02387 0.12223 0.000001000.00000 53 D7 0.07237 0.01414 0.000001000.00000 54 D8 0.03401 0.02696 0.000001000.00000 55 D9 -0.01311 0.03887 0.000001000.00000 56 D10 0.19414 0.01777 0.000001000.00000 57 D11 0.15578 0.03058 0.000001000.00000 58 D12 0.10866 0.04249 0.000001000.00000 59 D13 0.14855 0.02215 0.000001000.00000 60 D14 0.11019 0.03497 0.000001000.00000 61 D15 0.06307 0.04688 0.000001000.00000 62 D16 0.04746 -0.06779 0.000001000.00000 63 D17 0.07620 -0.10377 0.000001000.00000 64 D18 -0.01490 0.03316 0.000001000.00000 65 D19 0.03953 -0.04280 0.000001000.00000 66 D20 0.06828 -0.07878 0.000001000.00000 67 D21 -0.02282 0.05815 0.000001000.00000 68 D22 -0.00478 -0.04381 0.000001000.00000 69 D23 0.11419 -0.04470 0.000001000.00000 70 D24 0.07418 -0.03369 0.000001000.00000 71 D25 0.00998 -0.09386 0.000001000.00000 72 D26 0.12894 -0.09475 0.000001000.00000 73 D27 0.08893 -0.08374 0.000001000.00000 74 D28 -0.02864 -0.07526 0.000001000.00000 75 D29 0.09033 -0.07615 0.000001000.00000 76 D30 0.05032 -0.06514 0.000001000.00000 77 D31 -0.04846 0.06061 0.000001000.00000 78 D32 -0.04841 0.03871 0.000001000.00000 79 D33 -0.00134 -0.01775 0.000001000.00000 80 D34 -0.00128 -0.03965 0.000001000.00000 81 D35 -0.08005 0.11832 0.000001000.00000 82 D36 -0.07999 0.09642 0.000001000.00000 83 D37 -0.08509 0.05909 0.000001000.00000 84 D38 0.00997 -0.11835 0.000001000.00000 85 D39 -0.05768 0.15090 0.000001000.00000 86 D40 -0.08468 0.07884 0.000001000.00000 87 D41 0.01038 -0.09860 0.000001000.00000 88 D42 -0.05727 0.17065 0.000001000.00000 RFO step: Lambda0=7.411722466D-04 Lambda=-1.17607443D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04241704 RMS(Int)= 0.00245442 Iteration 2 RMS(Cart)= 0.00215441 RMS(Int)= 0.00130562 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00130561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64323 -0.01558 0.00000 -0.04334 -0.04381 2.59942 R2 4.29744 -0.00463 0.00000 -0.01309 -0.01220 4.28524 R3 2.02469 0.00148 0.00000 0.00680 0.00680 2.03148 R4 2.02811 -0.00026 0.00000 -0.00032 -0.00032 2.02779 R5 2.56526 0.00650 0.00000 0.03468 0.03377 2.59903 R6 2.03270 -0.00040 0.00000 -0.00034 -0.00034 2.03236 R7 4.25975 0.01445 0.00000 -0.08979 -0.09067 4.16908 R8 2.02953 -0.00209 0.00000 -0.00494 -0.00494 2.02459 R9 2.02219 0.00177 0.00000 0.00369 0.00369 2.02589 R10 2.56415 0.00639 0.00000 0.03690 0.03747 2.60162 R11 2.03160 -0.00077 0.00000 -0.00206 -0.00206 2.02954 R12 2.02325 -0.00093 0.00000 -0.00271 -0.00271 2.02054 R13 2.63763 -0.01387 0.00000 -0.03668 -0.03593 2.60170 R14 2.03464 -0.00054 0.00000 -0.00102 -0.00102 2.03362 R15 2.02896 0.00054 0.00000 0.00301 0.00301 2.03197 R16 2.02411 0.00058 0.00000 0.00302 0.00302 2.02713 A1 1.70890 0.00469 0.00000 0.02908 0.02833 1.73723 A2 2.08205 0.00012 0.00000 0.00486 0.00398 2.08604 A3 2.13502 -0.00328 0.00000 -0.02584 -0.02543 2.10959 A4 1.70993 0.00155 0.00000 0.02275 0.02242 1.73235 A5 1.62532 -0.00288 0.00000 -0.02503 -0.02422 1.60110 A6 2.00280 0.00183 0.00000 0.01047 0.01049 2.01330 A7 2.14146 -0.00017 0.00000 0.01822 0.01677 2.15823 A8 2.04859 -0.00098 0.00000 -0.02357 -0.02437 2.02422 A9 2.06969 0.00020 0.00000 -0.01071 -0.01121 2.05848 A10 1.70991 0.00162 0.00000 0.04872 0.04650 1.75640 A11 2.11562 -0.00088 0.00000 -0.03016 -0.03291 2.08271 A12 2.07590 0.00182 0.00000 0.02849 0.02608 2.10199 A13 1.67077 0.00449 0.00000 0.04417 0.04642 1.71720 A14 1.54386 -0.00142 0.00000 0.02629 0.02524 1.56910 A15 2.06494 -0.00213 0.00000 -0.02768 -0.02996 2.03499 A16 1.70452 0.00173 0.00000 0.06549 0.06590 1.77042 A17 1.55813 -0.00255 0.00000 0.01869 0.01656 1.57469 A18 1.62148 0.00703 0.00000 0.06951 0.07167 1.69315 A19 2.02942 0.00541 0.00000 0.03933 0.03536 2.06477 A20 2.16936 -0.00461 0.00000 -0.04321 -0.04911 2.12025 A21 2.06644 -0.00212 0.00000 -0.02778 -0.03142 2.03502 A22 2.14327 -0.00395 0.00000 -0.04252 -0.04317 2.10009 A23 2.07018 0.00212 0.00000 0.01945 0.01853 2.08871 A24 2.04998 0.00086 0.00000 0.00850 0.00720 2.05719 A25 1.68321 0.00790 0.00000 0.05960 0.06080 1.74401 A26 1.63332 -0.00413 0.00000 -0.02855 -0.02755 1.60578 A27 1.72025 0.00008 0.00000 0.00890 0.00739 1.72764 A28 2.08551 -0.00066 0.00000 -0.02322 -0.02327 2.06223 A29 2.13153 -0.00292 0.00000 -0.00178 -0.00290 2.12864 A30 2.00516 0.00201 0.00000 0.00869 0.00854 2.01370 D1 1.30452 -0.00586 0.00000 -0.09824 -0.09784 1.20668 D2 -1.60255 -0.00121 0.00000 -0.01743 -0.01700 -1.61955 D3 3.11616 -0.00112 0.00000 -0.05223 -0.05221 3.06394 D4 0.20909 0.00352 0.00000 0.02858 0.02863 0.23772 D5 -0.41996 -0.00470 0.00000 -0.08111 -0.08081 -0.50077 D6 2.95616 -0.00005 0.00000 -0.00030 0.00003 2.95620 D7 0.01570 0.00158 0.00000 0.02268 0.02213 0.03782 D8 -2.08268 0.00185 0.00000 0.04280 0.04280 -2.03989 D9 2.17873 0.00059 0.00000 0.03829 0.03851 2.21725 D10 -2.09992 -0.00009 0.00000 0.00479 0.00407 -2.09585 D11 2.08489 0.00018 0.00000 0.02491 0.02474 2.10963 D12 0.06312 -0.00107 0.00000 0.02040 0.02046 0.08358 D13 2.16681 -0.00163 0.00000 -0.00423 -0.00474 2.16207 D14 0.06843 -0.00136 0.00000 0.01589 0.01593 0.08436 D15 -1.95334 -0.00261 0.00000 0.01139 0.01165 -1.94169 D16 -1.31846 0.00777 0.00000 0.09752 0.09808 -1.22038 D17 -3.09336 0.00158 0.00000 0.02105 0.02282 -3.07055 D18 0.29870 0.00735 0.00000 0.15988 0.16025 0.45894 D19 1.58591 0.00292 0.00000 0.01420 0.01420 1.60011 D20 -0.18899 -0.00328 0.00000 -0.06226 -0.06107 -0.25006 D21 -3.08012 0.00250 0.00000 0.07657 0.07636 -3.00376 D22 0.00933 -0.00221 0.00000 -0.04083 -0.03980 -0.03047 D23 2.04133 0.00298 0.00000 0.00505 0.00481 2.04615 D24 -2.17541 0.00082 0.00000 -0.02091 -0.02230 -2.19770 D25 2.15055 -0.00174 0.00000 -0.05156 -0.04988 2.10067 D26 -2.10063 0.00344 0.00000 -0.00567 -0.00527 -2.10589 D27 -0.03418 0.00128 0.00000 -0.03164 -0.03238 -0.06656 D28 -2.06786 -0.00392 0.00000 -0.07573 -0.07452 -2.14239 D29 -0.03586 0.00127 0.00000 -0.02985 -0.02991 -0.06577 D30 2.03059 -0.00089 0.00000 -0.05581 -0.05702 1.97357 D31 1.34185 -0.00882 0.00000 -0.08436 -0.08337 1.25848 D32 -1.58191 -0.00366 0.00000 -0.00646 -0.00550 -1.58741 D33 -0.28114 -0.00768 0.00000 -0.14457 -0.14488 -0.42602 D34 3.07829 -0.00253 0.00000 -0.06667 -0.06701 3.01128 D35 3.06689 -0.00003 0.00000 0.03755 0.03568 3.10257 D36 0.14313 0.00512 0.00000 0.11546 0.11355 0.25668 D37 -1.34395 0.00584 0.00000 0.09701 0.09565 -1.24830 D38 0.36336 0.00554 0.00000 0.09426 0.09346 0.45681 D39 3.11800 0.00120 0.00000 0.04635 0.04550 -3.11968 D40 1.58218 0.00090 0.00000 0.02133 0.02063 1.60281 D41 -2.99370 0.00060 0.00000 0.01858 0.01844 -2.97526 D42 -0.23906 -0.00374 0.00000 -0.02933 -0.02951 -0.26857 Item Value Threshold Converged? Maximum Force 0.015582 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.193928 0.001800 NO RMS Displacement 0.042359 0.001200 NO Predicted change in Energy=-6.573643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148073 -0.346717 -2.315069 2 6 0 0.109972 0.160726 -2.543051 3 6 0 1.269351 -0.538034 -2.299838 4 6 0 1.258892 -0.589056 -0.094272 5 6 0 0.120644 0.131287 0.190073 6 6 0 -1.122462 -0.410254 -0.048452 7 1 0 -2.007453 0.282498 -2.460721 8 1 0 0.176545 1.229898 -2.638402 9 1 0 0.186175 1.195491 0.335905 10 1 0 -1.219608 -1.481093 -0.039749 11 1 0 -2.025905 0.134906 0.144669 12 1 0 -1.335474 -1.401581 -2.375051 13 1 0 2.214005 -0.052566 -2.440462 14 1 0 1.272408 -1.609837 -2.322794 15 1 0 1.191357 -1.660712 -0.115203 16 1 0 2.233379 -0.173530 0.050492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375555 0.000000 3 C 2.425031 1.375347 0.000000 4 C 3.283923 2.806904 2.206180 0.000000 5 C 2.848486 2.733304 2.822618 1.376719 0.000000 6 C 2.267653 2.840412 3.287223 2.388497 1.376762 7 H 1.075016 2.122520 3.381804 4.126584 3.402700 8 H 2.084435 1.075478 2.105810 3.309481 3.034855 9 H 3.344591 3.060219 3.335494 2.126120 1.076147 10 H 2.543425 3.275649 3.491744 2.634704 2.109233 11 H 2.655722 3.433144 4.157784 3.372107 2.147032 12 H 1.073059 2.135027 2.745266 3.548645 3.324128 13 H 3.377250 2.117304 1.071366 2.589337 3.366850 14 H 2.730249 2.129475 1.072053 2.451221 3.266890 15 H 3.469716 3.222030 2.457462 1.073986 2.109711 16 H 4.130387 3.368539 2.566372 1.069226 2.139170 6 7 8 9 10 6 C 0.000000 7 H 2.661232 0.000000 8 H 3.329468 2.387254 0.000000 9 H 2.106817 3.669697 2.974522 0.000000 10 H 1.075272 3.097105 4.006459 3.046546 0.000000 11 H 1.072709 2.609632 3.714199 2.460631 1.815373 12 H 2.537945 1.815218 3.046348 4.050862 2.339526 13 H 4.120882 4.234782 2.415603 3.657589 4.426489 14 H 3.513834 3.789121 3.060167 4.014779 3.382160 15 H 2.630942 4.417002 3.968880 3.061337 2.418823 16 H 3.365635 4.949627 3.664742 2.479260 3.693370 11 12 13 14 15 11 H 0.000000 12 H 3.030920 0.000000 13 H 4.969394 3.797752 0.000000 14 H 4.473407 2.616706 1.823608 0.000000 15 H 3.693582 3.399844 3.006455 2.209664 0.000000 16 H 4.271476 4.486433 2.493964 2.935801 1.823452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121258 -1.222639 -0.181204 2 6 0 -1.367354 -0.008103 0.415863 3 6 0 -1.115269 1.202378 -0.186438 4 6 0 1.090909 1.204377 -0.188738 5 6 0 1.365654 0.015345 0.448502 6 6 0 1.146031 -1.183482 -0.191851 7 1 0 -1.275945 -2.128297 0.376931 8 1 0 -1.486592 -0.024087 1.484591 9 1 0 1.487652 -0.000366 1.517596 10 1 0 1.178850 -1.198187 -1.266521 11 1 0 1.332125 -2.125319 0.286705 12 1 0 -1.156955 -1.328824 -1.248400 13 1 0 -1.271802 2.106471 0.366680 14 1 0 -1.114637 1.287531 -1.255104 15 1 0 1.093956 1.219143 -1.262618 16 1 0 1.221065 2.144680 0.303332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5258115 3.6452584 2.3481656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7753239380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599680949 A.U. after 13 cycles Convg = 0.2732D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994019 0.002679608 0.005289371 2 6 -0.008948704 -0.001958724 -0.008393397 3 6 0.000617161 0.002637407 0.013363098 4 6 0.000823014 0.002573685 -0.013648407 5 6 -0.008695086 -0.004414616 0.008405148 6 6 0.002272405 0.000769700 -0.004519006 7 1 0.000705609 -0.001450155 -0.000353348 8 1 0.002742727 0.000462851 -0.000740906 9 1 0.002378224 -0.000988600 0.000336991 10 1 -0.001725893 0.000835015 -0.001614626 11 1 0.001163782 0.001412540 0.000226741 12 1 0.001086134 -0.000725192 0.001100286 13 1 0.001856816 -0.001923155 -0.002551384 14 1 0.000344385 -0.000454438 -0.003970695 15 1 0.002534168 0.000407258 0.003351824 16 1 0.001851239 0.000136817 0.003718312 ------------------------------------------------------------------- Cartesian Forces: Max 0.013648407 RMS 0.004225710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003716799 RMS 0.001604701 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07022 0.00693 0.01378 0.02246 0.02313 Eigenvalues --- 0.02940 0.04348 0.05048 0.05402 0.05509 Eigenvalues --- 0.06175 0.06391 0.06473 0.06904 0.07514 Eigenvalues --- 0.08006 0.08100 0.08215 0.08311 0.08815 Eigenvalues --- 0.09858 0.10581 0.14815 0.15288 0.15407 Eigenvalues --- 0.17895 0.18857 0.22138 0.35447 0.36535 Eigenvalues --- 0.36551 0.36730 0.36738 0.36748 0.36943 Eigenvalues --- 0.36948 0.36960 0.39083 0.42312 0.43932 Eigenvalues --- 0.44934 0.484941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D39 1 0.57754 -0.49601 -0.16771 0.16630 0.15339 D3 D5 R1 A1 D6 1 -0.14961 0.14096 -0.13349 -0.12345 0.12286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04208 -0.13349 0.00145 -0.07022 2 R2 -0.52661 0.57754 -0.00400 0.00693 3 R3 0.00141 0.00035 0.00863 0.01378 4 R4 0.00117 0.00222 -0.00045 0.02246 5 R5 -0.04217 0.10536 -0.00012 0.02313 6 R6 0.00000 0.00040 -0.00099 0.02940 7 R7 0.52234 -0.49601 -0.00044 0.04348 8 R8 -0.00143 0.00407 0.00227 0.05048 9 R9 -0.00119 -0.00633 0.00078 0.05402 10 R10 0.00419 0.11214 -0.00133 0.05509 11 R11 -0.00119 -0.00751 -0.00257 0.06175 12 R12 -0.00143 0.00306 0.00463 0.06391 13 R13 -0.00397 -0.11884 0.00075 0.06473 14 R14 0.00000 -0.00604 0.00014 0.06904 15 R15 0.00117 0.00087 0.00150 0.07514 16 R16 0.00141 0.00041 0.00006 0.08006 17 A1 0.13121 -0.12345 -0.00092 0.08100 18 A2 -0.12177 0.04278 0.00039 0.08215 19 A3 0.04694 0.04391 0.00075 0.08311 20 A4 -0.01980 -0.05259 -0.00073 0.08815 21 A5 -0.03138 -0.08127 0.00169 0.09858 22 A6 0.04349 0.01888 -0.00377 0.10581 23 A7 0.00082 0.04442 -0.00188 0.14815 24 A8 0.01557 -0.00614 0.00004 0.15288 25 A9 -0.01625 -0.03153 0.00365 0.15407 26 A10 -0.13163 0.06958 0.00304 0.17895 27 A11 0.11996 -0.06853 -0.00005 0.18857 28 A12 -0.04936 0.01269 0.00239 0.22138 29 A13 0.01976 0.01842 0.00104 0.35447 30 A14 0.03084 0.05094 -0.00107 0.36535 31 A15 -0.04232 0.00485 0.00001 0.36551 32 A16 -0.07015 0.11309 -0.00094 0.36730 33 A17 -0.03809 0.01903 -0.00052 0.36738 34 A18 0.04275 -0.00019 -0.00020 0.36748 35 A19 -0.01374 -0.01850 -0.00034 0.36943 36 A20 0.07322 -0.03276 0.00213 0.36948 37 A21 -0.03752 0.00115 -0.00145 0.36960 38 A22 0.00207 -0.01862 0.00045 0.39083 39 A23 0.00185 -0.00316 0.00068 0.42312 40 A24 -0.00391 0.02526 -0.00535 0.43932 41 A25 0.06854 -0.08025 -0.00162 0.44934 42 A26 0.03966 -0.12025 0.00107 0.48494 43 A27 -0.04220 -0.03999 0.000001000.00000 44 A28 0.01396 0.02474 0.000001000.00000 45 A29 -0.07649 0.05516 0.000001000.00000 46 A30 0.03749 0.01915 0.000001000.00000 47 D1 0.01879 -0.02220 0.000001000.00000 48 D2 0.02101 -0.04030 0.000001000.00000 49 D3 0.03737 -0.14961 0.000001000.00000 50 D4 0.03958 -0.16771 0.000001000.00000 51 D5 -0.03783 0.14096 0.000001000.00000 52 D6 -0.03561 0.12286 0.000001000.00000 53 D7 0.09830 0.01035 0.000001000.00000 54 D8 0.06588 0.02242 0.000001000.00000 55 D9 0.02492 0.03079 0.000001000.00000 56 D10 0.19379 0.01785 0.000001000.00000 57 D11 0.16138 0.02992 0.000001000.00000 58 D12 0.12042 0.03829 0.000001000.00000 59 D13 0.15786 0.02051 0.000001000.00000 60 D14 0.12544 0.03258 0.000001000.00000 61 D15 0.08448 0.04095 0.000001000.00000 62 D16 0.01892 -0.06128 0.000001000.00000 63 D17 0.03644 -0.10339 0.000001000.00000 64 D18 -0.03744 0.04495 0.000001000.00000 65 D19 0.02205 -0.03826 0.000001000.00000 66 D20 0.03957 -0.08037 0.000001000.00000 67 D21 -0.03431 0.06796 0.000001000.00000 68 D22 0.10056 -0.03777 0.000001000.00000 69 D23 0.06938 -0.03914 0.000001000.00000 70 D24 0.02902 -0.03533 0.000001000.00000 71 D25 0.19532 -0.08421 0.000001000.00000 72 D26 0.16415 -0.08559 0.000001000.00000 73 D27 0.12378 -0.08178 0.000001000.00000 74 D28 0.15895 -0.06958 0.000001000.00000 75 D29 0.12777 -0.07095 0.000001000.00000 76 D30 0.08741 -0.06714 0.000001000.00000 77 D31 -0.08668 0.05100 0.000001000.00000 78 D32 -0.08606 0.03322 0.000001000.00000 79 D33 0.00103 -0.03020 0.000001000.00000 80 D34 0.00165 -0.04798 0.000001000.00000 81 D35 -0.05461 0.11660 0.000001000.00000 82 D36 -0.05399 0.09882 0.000001000.00000 83 D37 -0.08653 0.06791 0.000001000.00000 84 D38 0.00164 -0.11080 0.000001000.00000 85 D39 -0.05401 0.15339 0.000001000.00000 86 D40 -0.08621 0.08082 0.000001000.00000 87 D41 0.00197 -0.09789 0.000001000.00000 88 D42 -0.05368 0.16630 0.000001000.00000 RFO step: Lambda0=2.983841083D-05 Lambda=-6.05473709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04305500 RMS(Int)= 0.00251701 Iteration 2 RMS(Cart)= 0.00261710 RMS(Int)= 0.00155169 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00155169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59942 -0.00209 0.00000 0.00690 0.00741 2.60683 R2 4.28524 -0.00237 0.00000 -0.13466 -0.13438 4.15086 R3 2.03148 -0.00136 0.00000 -0.00410 -0.00410 2.02739 R4 2.02779 0.00046 0.00000 0.00138 0.00138 2.02917 R5 2.59903 0.00362 0.00000 0.01380 0.01401 2.61304 R6 2.03236 0.00070 0.00000 0.00374 0.00374 2.03610 R7 4.16908 -0.00139 0.00000 -0.17761 -0.17789 3.99118 R8 2.02459 0.00110 0.00000 0.00614 0.00614 2.03073 R9 2.02589 0.00054 0.00000 0.00344 0.00344 2.02933 R10 2.60162 0.00336 0.00000 0.01489 0.01454 2.61616 R11 2.02954 -0.00063 0.00000 -0.00168 -0.00168 2.02786 R12 2.02054 0.00224 0.00000 0.01119 0.01119 2.03174 R13 2.60170 -0.00215 0.00000 0.00651 0.00612 2.60783 R14 2.03362 -0.00079 0.00000 -0.00297 -0.00297 2.03065 R15 2.03197 -0.00069 0.00000 -0.00287 -0.00287 2.02910 R16 2.02713 -0.00022 0.00000 0.00028 0.00028 2.02741 A1 1.73723 0.00126 0.00000 0.05022 0.04914 1.78638 A2 2.08604 -0.00060 0.00000 -0.00968 -0.01292 2.07311 A3 2.10959 0.00028 0.00000 -0.01086 -0.01143 2.09816 A4 1.73235 0.00083 0.00000 0.05820 0.05815 1.79050 A5 1.60110 -0.00208 0.00000 -0.01942 -0.01853 1.58257 A6 2.01330 0.00030 0.00000 -0.01647 -0.01715 1.99615 A7 2.15823 0.00086 0.00000 -0.00315 -0.00448 2.15375 A8 2.02422 0.00185 0.00000 0.01742 0.01652 2.04074 A9 2.05848 -0.00305 0.00000 -0.03386 -0.03404 2.02444 A10 1.75640 0.00110 0.00000 0.06087 0.05955 1.81595 A11 2.08271 -0.00014 0.00000 -0.00045 -0.00472 2.07799 A12 2.10199 -0.00036 0.00000 -0.02304 -0.02705 2.07494 A13 1.71720 0.00215 0.00000 0.04516 0.04524 1.76243 A14 1.56910 0.00049 0.00000 0.04006 0.04093 1.61003 A15 2.03499 -0.00093 0.00000 -0.03282 -0.03639 1.99859 A16 1.77042 0.00055 0.00000 0.05873 0.05660 1.82702 A17 1.57469 -0.00001 0.00000 0.02876 0.02924 1.60393 A18 1.69315 0.00330 0.00000 0.07712 0.07858 1.77173 A19 2.06477 -0.00011 0.00000 -0.01131 -0.01493 2.04984 A20 2.12025 -0.00044 0.00000 -0.02008 -0.02648 2.09377 A21 2.03502 -0.00093 0.00000 -0.03161 -0.03645 1.99857 A22 2.10009 0.00192 0.00000 0.01557 0.01356 2.11366 A23 2.08871 -0.00335 0.00000 -0.04149 -0.04164 2.04707 A24 2.05719 0.00106 0.00000 0.00429 0.00321 2.06040 A25 1.74401 0.00156 0.00000 0.05285 0.05055 1.79456 A26 1.60578 -0.00264 0.00000 -0.01794 -0.01706 1.58871 A27 1.72764 0.00066 0.00000 0.03845 0.03935 1.76698 A28 2.06223 0.00085 0.00000 0.00287 0.00258 2.06482 A29 2.12864 -0.00093 0.00000 -0.01667 -0.01871 2.10992 A30 2.01370 0.00021 0.00000 -0.01826 -0.01880 1.99490 D1 1.20668 -0.00245 0.00000 -0.11758 -0.11781 1.08887 D2 -1.61955 -0.00066 0.00000 -0.04070 -0.03996 -1.65951 D3 3.06394 -0.00085 0.00000 -0.01898 -0.02005 3.04389 D4 0.23772 0.00094 0.00000 0.05790 0.05780 0.29552 D5 -0.50077 -0.00084 0.00000 -0.12316 -0.12311 -0.62388 D6 2.95620 0.00095 0.00000 -0.04628 -0.04526 2.91093 D7 0.03782 -0.00052 0.00000 0.00673 0.00706 0.04488 D8 -2.03989 -0.00103 0.00000 0.00048 0.00137 -2.03852 D9 2.21725 -0.00081 0.00000 0.01808 0.01967 2.23691 D10 -2.09585 -0.00052 0.00000 -0.01558 -0.01712 -2.11297 D11 2.10963 -0.00103 0.00000 -0.02184 -0.02281 2.08682 D12 0.08358 -0.00081 0.00000 -0.00424 -0.00451 0.07907 D13 2.16207 -0.00052 0.00000 -0.00158 -0.00212 2.15995 D14 0.08436 -0.00102 0.00000 -0.00784 -0.00781 0.07655 D15 -1.94169 -0.00080 0.00000 0.00977 0.01049 -1.93121 D16 -1.22038 0.00255 0.00000 0.09641 0.09689 -1.12348 D17 -3.07055 -0.00068 0.00000 0.00346 0.00410 -3.06645 D18 0.45894 0.00372 0.00000 0.17536 0.17363 0.63257 D19 1.60011 0.00157 0.00000 0.02683 0.02813 1.62824 D20 -0.25006 -0.00166 0.00000 -0.06613 -0.06467 -0.31473 D21 -3.00376 0.00273 0.00000 0.10578 0.10487 -2.89889 D22 -0.03047 0.00063 0.00000 0.02666 0.02717 -0.00331 D23 2.04615 0.00058 0.00000 0.02861 0.02820 2.07434 D24 -2.19770 -0.00014 0.00000 0.00585 0.00453 -2.19317 D25 2.10067 0.00149 0.00000 0.05814 0.05948 2.16015 D26 -2.10589 0.00144 0.00000 0.06008 0.06052 -2.04538 D27 -0.06656 0.00071 0.00000 0.03733 0.03685 -0.02971 D28 -2.14239 0.00078 0.00000 0.03476 0.03525 -2.10714 D29 -0.06577 0.00073 0.00000 0.03670 0.03628 -0.02948 D30 1.97357 0.00000 0.00000 0.01394 0.01262 1.98619 D31 1.25848 -0.00333 0.00000 -0.12475 -0.12512 1.13336 D32 -1.58741 -0.00210 0.00000 -0.04158 -0.04243 -1.62983 D33 -0.42602 -0.00360 0.00000 -0.18848 -0.18697 -0.61299 D34 3.01128 -0.00238 0.00000 -0.10531 -0.10428 2.90699 D35 3.10257 0.00095 0.00000 0.00337 0.00134 3.10391 D36 0.25668 0.00218 0.00000 0.08653 0.08403 0.34071 D37 -1.24830 0.00274 0.00000 0.11042 0.11069 -1.13762 D38 0.45681 0.00077 0.00000 0.12011 0.12029 0.57711 D39 -3.11968 0.00117 0.00000 0.03174 0.03322 -3.08646 D40 1.60281 0.00080 0.00000 0.02107 0.01998 1.62279 D41 -2.97526 -0.00118 0.00000 0.03075 0.02959 -2.94567 D42 -0.26857 -0.00078 0.00000 -0.05762 -0.05748 -0.32605 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.164545 0.001800 NO RMS Displacement 0.042617 0.001200 NO Predicted change in Energy=-3.895501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159175 -0.332780 -2.278920 2 6 0 0.101750 0.142597 -2.573933 3 6 0 1.264495 -0.533362 -2.252796 4 6 0 1.270846 -0.567789 -0.141043 5 6 0 0.114293 0.099715 0.224221 6 6 0 -1.130552 -0.410007 -0.083923 7 1 0 -2.007178 0.292943 -2.479833 8 1 0 0.199604 1.204847 -2.725475 9 1 0 0.194563 1.153151 0.420542 10 1 0 -1.254159 -1.476490 -0.100583 11 1 0 -2.023413 0.134224 0.156148 12 1 0 -1.364406 -1.385727 -2.325937 13 1 0 2.211679 -0.066820 -2.452745 14 1 0 1.274557 -1.605533 -2.312430 15 1 0 1.249516 -1.640522 -0.122917 16 1 0 2.231333 -0.137021 0.077699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379474 0.000000 3 C 2.432097 1.382761 0.000000 4 C 3.245112 2.791126 2.112043 0.000000 5 C 2.841564 2.798510 2.803455 1.384411 0.000000 6 C 2.196542 2.832682 3.233493 2.407254 1.380003 7 H 1.072848 2.116373 3.382037 4.117795 3.442366 8 H 2.099997 1.077458 2.092556 3.311961 3.151080 9 H 3.365664 3.161758 3.337037 2.106038 1.074576 10 H 2.462163 3.252290 3.444580 2.683845 2.112482 11 H 2.625749 3.459730 4.130257 3.381315 2.139068 12 H 1.073791 2.132343 2.764597 3.519565 3.300968 13 H 3.385795 2.123756 1.074615 2.545604 3.404835 14 H 2.746649 2.121278 1.073875 2.406626 3.269355 15 H 3.487167 3.241043 2.400502 1.073098 2.106576 16 H 4.133706 3.412398 2.554029 1.075149 2.135269 6 7 8 9 10 6 C 0.000000 7 H 2.646317 0.000000 8 H 3.369698 2.400374 0.000000 9 H 2.110421 3.741630 3.146446 0.000000 10 H 1.073752 3.059209 4.024059 3.047192 0.000000 11 H 1.072857 2.640805 3.793651 2.455104 1.803348 12 H 2.456287 1.804099 3.052348 4.052090 2.229931 13 H 4.110912 4.234255 2.395822 3.716566 4.419487 14 H 3.489997 3.794999 3.037165 4.030616 3.362042 15 H 2.679629 4.460874 3.996467 3.035273 2.509142 16 H 3.376820 4.968985 3.712993 2.435266 3.738264 11 12 13 14 15 11 H 0.000000 12 H 2.984173 0.000000 13 H 4.978227 3.813657 0.000000 14 H 4.471828 2.648136 1.807076 0.000000 15 H 3.733586 3.427945 2.971598 2.189936 0.000000 16 H 4.264106 4.501785 2.531493 2.963893 1.806856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120447 -1.201068 -0.161623 2 6 0 -1.398242 0.029282 0.396963 3 6 0 -1.034094 1.229379 -0.185437 4 6 0 1.077461 1.186371 -0.170862 5 6 0 1.399676 -0.023785 0.419301 6 6 0 1.075868 -1.220833 -0.186201 7 1 0 -1.356019 -2.086670 0.396246 8 1 0 -1.573652 0.054214 1.459754 9 1 0 1.571750 -0.024288 1.480010 10 1 0 1.082686 -1.267012 -1.258938 11 1 0 1.282016 -2.156126 0.297278 12 1 0 -1.146165 -1.328863 -1.227472 13 1 0 -1.223819 2.145196 0.343790 14 1 0 -1.067035 1.317946 -1.255147 15 1 0 1.121534 1.241770 -1.241623 16 1 0 1.307375 2.107752 0.333263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240138 3.7183200 2.3564125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2654407289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602745513 A.U. after 13 cycles Convg = 0.2310D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006711246 0.000898185 -0.007940269 2 6 -0.009656801 0.005430005 0.002308927 3 6 0.004786436 -0.005284123 0.008749633 4 6 0.004498657 -0.004121534 -0.007382487 5 6 -0.010864865 0.001997817 -0.003629184 6 6 0.006273394 0.000618434 0.007692236 7 1 -0.001302227 0.000636437 0.001869260 8 1 -0.001519832 -0.000050820 -0.000489183 9 1 -0.001080473 0.001217103 0.001207045 10 1 -0.000201955 -0.000564909 -0.002291920 11 1 0.000402287 0.002271089 -0.001170721 12 1 0.001701095 -0.000574405 0.002130884 13 1 -0.000347101 -0.000555171 -0.000817206 14 1 0.000150533 -0.000667480 -0.000658800 15 1 0.001549398 -0.001482733 0.000582900 16 1 -0.001099793 0.000232104 -0.000161114 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864865 RMS 0.003901768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007850713 RMS 0.001865522 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06998 0.00781 0.01718 0.02270 0.02363 Eigenvalues --- 0.02952 0.04446 0.04743 0.05263 0.05469 Eigenvalues --- 0.06316 0.06462 0.06661 0.06850 0.07296 Eigenvalues --- 0.07933 0.08132 0.08306 0.08358 0.08846 Eigenvalues --- 0.10266 0.11022 0.14955 0.15039 0.15619 Eigenvalues --- 0.18036 0.19347 0.22220 0.35448 0.36539 Eigenvalues --- 0.36553 0.36736 0.36737 0.36750 0.36943 Eigenvalues --- 0.36950 0.36967 0.39083 0.42314 0.44043 Eigenvalues --- 0.45061 0.484981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D4 1 0.56235 -0.53535 -0.15677 0.14950 0.14267 D42 A16 R1 A26 R10 1 -0.14043 -0.13190 0.13132 0.11762 -0.11682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02855 0.13132 -0.00833 -0.06998 2 R2 -0.61376 -0.53535 0.00031 0.00781 3 R3 0.00156 -0.00045 -0.00091 0.01718 4 R4 0.00129 -0.00233 -0.00030 0.02270 5 R5 -0.03641 -0.10839 -0.00037 0.02363 6 R6 0.00001 -0.00104 -0.00205 0.02952 7 R7 0.57986 0.56235 0.00153 0.04446 8 R8 -0.00168 -0.00507 -0.00199 0.04743 9 R9 -0.00142 0.00529 -0.00005 0.05263 10 R10 -0.01070 -0.11682 -0.00022 0.05469 11 R11 -0.00143 0.00701 -0.00068 0.06316 12 R12 -0.00168 -0.00472 -0.00022 0.06462 13 R13 0.01712 0.11645 -0.00067 0.06661 14 R14 -0.00003 0.00593 -0.00023 0.06850 15 R15 0.00129 -0.00065 0.00018 0.07296 16 R16 0.00156 -0.00089 0.00017 0.07933 17 A1 0.11881 0.10796 0.00020 0.08132 18 A2 -0.06421 -0.04641 0.00025 0.08306 19 A3 0.05063 -0.04615 -0.00075 0.08358 20 A4 -0.04105 0.03244 0.00036 0.08846 21 A5 -0.00842 0.08221 -0.00029 0.10266 22 A6 -0.02127 -0.02042 -0.00155 0.11022 23 A7 0.01324 -0.04217 -0.00079 0.14955 24 A8 0.00294 0.00461 0.00264 0.15039 25 A9 -0.01784 0.03686 0.00085 0.15619 26 A10 -0.13325 -0.08525 -0.00315 0.18036 27 A11 0.04571 0.07678 0.00027 0.19347 28 A12 0.04780 0.00315 -0.00328 0.22220 29 A13 0.04224 -0.03418 -0.00026 0.35448 30 A14 -0.00043 -0.05997 0.00089 0.36539 31 A15 -0.04391 0.01436 0.00074 0.36553 32 A16 -0.10273 -0.13190 0.00112 0.36736 33 A17 -0.02366 -0.02439 -0.00022 0.36737 34 A18 0.04620 -0.02234 0.00084 0.36750 35 A19 0.12269 0.03188 0.00009 0.36943 36 A20 -0.03340 0.05024 -0.00027 0.36950 37 A21 -0.04094 0.01847 0.00126 0.36967 38 A22 -0.01717 0.01751 0.00057 0.39083 39 A23 0.00758 0.01074 0.00097 0.42314 40 A24 0.00890 -0.02340 -0.01266 0.44043 41 A25 0.10599 0.06423 -0.00493 0.45061 42 A26 0.03087 0.11762 0.00095 0.48498 43 A27 -0.05560 0.02939 0.000001000.00000 44 A28 -0.04833 -0.02817 0.000001000.00000 45 A29 -0.03673 -0.05571 0.000001000.00000 46 A30 0.04486 -0.01895 0.000001000.00000 47 D1 0.04805 0.05735 0.000001000.00000 48 D2 0.05703 0.05053 0.000001000.00000 49 D3 0.04907 0.14950 0.000001000.00000 50 D4 0.05805 0.14267 0.000001000.00000 51 D5 -0.03090 -0.09386 0.000001000.00000 52 D6 -0.02192 -0.10069 0.000001000.00000 53 D7 0.04278 -0.00954 0.000001000.00000 54 D8 0.06873 -0.02179 0.000001000.00000 55 D9 0.02195 -0.03245 0.000001000.00000 56 D10 0.08139 -0.01633 0.000001000.00000 57 D11 0.10735 -0.02859 0.000001000.00000 58 D12 0.06056 -0.03924 0.000001000.00000 59 D13 0.11030 -0.01983 0.000001000.00000 60 D14 0.13626 -0.03209 0.000001000.00000 61 D15 0.08947 -0.04274 0.000001000.00000 62 D16 0.05239 0.02810 0.000001000.00000 63 D17 0.07020 0.09247 0.000001000.00000 64 D18 -0.01206 -0.09440 0.000001000.00000 65 D19 0.04768 0.02844 0.000001000.00000 66 D20 0.06549 0.09282 0.000001000.00000 67 D21 -0.01676 -0.09406 0.000001000.00000 68 D22 0.00442 0.02463 0.000001000.00000 69 D23 0.10687 0.02616 0.000001000.00000 70 D24 0.06520 0.03629 0.000001000.00000 71 D25 0.01964 0.06051 0.000001000.00000 72 D26 0.12208 0.06204 0.000001000.00000 73 D27 0.08042 0.07217 0.000001000.00000 74 D28 -0.01984 0.05661 0.000001000.00000 75 D29 0.08261 0.05814 0.000001000.00000 76 D30 0.04094 0.06827 0.000001000.00000 77 D31 -0.04988 -0.00729 0.000001000.00000 78 D32 -0.05000 -0.01634 0.000001000.00000 79 D33 -0.00689 0.08584 0.000001000.00000 80 D34 -0.00701 0.07679 0.000001000.00000 81 D35 -0.08453 -0.10627 0.000001000.00000 82 D36 -0.08465 -0.11532 0.000001000.00000 83 D37 -0.07864 -0.09944 0.000001000.00000 84 D38 0.00398 0.06738 0.000001000.00000 85 D39 -0.06859 -0.15677 0.000001000.00000 86 D40 -0.07885 -0.08310 0.000001000.00000 87 D41 0.00377 0.08372 0.000001000.00000 88 D42 -0.06881 -0.14043 0.000001000.00000 RFO step: Lambda0=9.769413295D-04 Lambda=-9.79220688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01619548 RMS(Int)= 0.00017694 Iteration 2 RMS(Cart)= 0.00020573 RMS(Int)= 0.00006940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60683 -0.00717 0.00000 0.00212 0.00212 2.60894 R2 4.15086 0.00064 0.00000 -0.08205 -0.08203 4.06883 R3 2.02739 0.00105 0.00000 0.00250 0.00250 2.02989 R4 2.02917 0.00014 0.00000 -0.00004 -0.00004 2.02913 R5 2.61304 0.00730 0.00000 0.00022 0.00024 2.61328 R6 2.03610 -0.00012 0.00000 -0.00063 -0.00063 2.03548 R7 3.99118 -0.00580 0.00000 0.03844 0.03843 4.02961 R8 2.03073 -0.00039 0.00000 -0.00197 -0.00197 2.02876 R9 2.02933 0.00070 0.00000 0.00272 0.00272 2.03205 R10 2.61616 0.00711 0.00000 -0.00247 -0.00249 2.61366 R11 2.02786 0.00146 0.00000 0.00504 0.00504 2.03290 R12 2.03174 -0.00092 0.00000 -0.00315 -0.00315 2.02859 R13 2.60783 -0.00785 0.00000 -0.00191 -0.00189 2.60594 R14 2.03065 0.00133 0.00000 0.00448 0.00448 2.03513 R15 2.02910 0.00062 0.00000 0.00138 0.00138 2.03047 R16 2.02741 0.00056 0.00000 0.00123 0.00123 2.02863 A1 1.78638 0.00035 0.00000 0.01750 0.01751 1.80388 A2 2.07311 0.00051 0.00000 0.00511 0.00504 2.07815 A3 2.09816 -0.00001 0.00000 -0.01615 -0.01627 2.08189 A4 1.79050 -0.00157 0.00000 -0.00222 -0.00234 1.78816 A5 1.58257 -0.00111 0.00000 0.00359 0.00378 1.58635 A6 1.99615 0.00063 0.00000 0.00057 0.00051 1.99666 A7 2.15375 -0.00184 0.00000 -0.01838 -0.01842 2.13534 A8 2.04074 -0.00048 0.00000 -0.00169 -0.00168 2.03906 A9 2.02444 0.00244 0.00000 0.02134 0.02139 2.04583 A10 1.81595 0.00005 0.00000 -0.00630 -0.00624 1.80971 A11 2.07799 -0.00063 0.00000 0.00448 0.00443 2.08242 A12 2.07494 0.00037 0.00000 0.00321 0.00317 2.07810 A13 1.76243 0.00033 0.00000 -0.00404 -0.00401 1.75842 A14 1.61003 0.00054 0.00000 -0.00337 -0.00342 1.60661 A15 1.99859 -0.00020 0.00000 -0.00041 -0.00044 1.99815 A16 1.82702 0.00004 0.00000 -0.01808 -0.01815 1.80888 A17 1.60393 0.00052 0.00000 0.00331 0.00348 1.60740 A18 1.77173 -0.00024 0.00000 -0.00935 -0.00955 1.76217 A19 2.04984 0.00056 0.00000 0.02258 0.02257 2.07241 A20 2.09377 -0.00037 0.00000 -0.00816 -0.00848 2.08529 A21 1.99857 -0.00034 0.00000 0.00041 0.00034 1.99891 A22 2.11366 -0.00118 0.00000 0.00384 0.00390 2.11756 A23 2.04707 0.00189 0.00000 0.00892 0.00890 2.05597 A24 2.06040 -0.00050 0.00000 -0.01116 -0.01121 2.04919 A25 1.79456 -0.00010 0.00000 0.00540 0.00542 1.79999 A26 1.58871 -0.00120 0.00000 0.00924 0.00921 1.59792 A27 1.76698 -0.00073 0.00000 0.00275 0.00277 1.76975 A28 2.06482 0.00043 0.00000 0.00245 0.00240 2.06722 A29 2.10992 -0.00014 0.00000 -0.01359 -0.01365 2.09627 A30 1.99490 0.00073 0.00000 0.00329 0.00324 1.99814 D1 1.08887 0.00075 0.00000 0.00751 0.00750 1.09637 D2 -1.65951 -0.00015 0.00000 -0.00119 -0.00123 -1.66073 D3 3.04389 -0.00070 0.00000 0.01904 0.01910 3.06299 D4 0.29552 -0.00161 0.00000 0.01034 0.01037 0.30589 D5 -0.62388 0.00186 0.00000 -0.00271 -0.00259 -0.62647 D6 2.91093 0.00096 0.00000 -0.01142 -0.01132 2.89961 D7 0.04488 -0.00024 0.00000 -0.00342 -0.00337 0.04151 D8 -2.03852 -0.00034 0.00000 -0.00927 -0.00927 -2.04779 D9 2.23691 -0.00074 0.00000 -0.01505 -0.01506 2.22186 D10 -2.11297 -0.00031 0.00000 -0.01539 -0.01534 -2.12831 D11 2.08682 -0.00041 0.00000 -0.02124 -0.02125 2.06557 D12 0.07907 -0.00081 0.00000 -0.02703 -0.02703 0.05203 D13 2.15995 -0.00049 0.00000 -0.01662 -0.01654 2.14341 D14 0.07655 -0.00060 0.00000 -0.02246 -0.02244 0.05411 D15 -1.93121 -0.00099 0.00000 -0.02825 -0.02823 -1.95943 D16 -1.12348 -0.00060 0.00000 -0.00229 -0.00223 -1.12572 D17 -3.06645 -0.00074 0.00000 0.00493 0.00496 -3.06149 D18 0.63257 0.00021 0.00000 -0.00902 -0.00900 0.62357 D19 1.62824 -0.00030 0.00000 0.00170 0.00175 1.62999 D20 -0.31473 -0.00043 0.00000 0.00892 0.00894 -0.30579 D21 -2.89889 0.00051 0.00000 -0.00503 -0.00502 -2.90391 D22 -0.00331 0.00031 0.00000 0.01575 0.01580 0.01249 D23 2.07434 0.00107 0.00000 0.03720 0.03719 2.11153 D24 -2.19317 0.00082 0.00000 0.03716 0.03708 -2.15609 D25 2.16015 -0.00023 0.00000 0.01642 0.01649 2.17665 D26 -2.04538 0.00053 0.00000 0.03787 0.03788 -2.00750 D27 -0.02971 0.00028 0.00000 0.03783 0.03778 0.00807 D28 -2.10714 -0.00026 0.00000 0.01466 0.01472 -2.09242 D29 -0.02948 0.00050 0.00000 0.03611 0.03611 0.00662 D30 1.98619 0.00025 0.00000 0.03607 0.03601 2.02219 D31 1.13336 0.00076 0.00000 -0.00411 -0.00424 1.12912 D32 -1.62983 0.00024 0.00000 -0.00641 -0.00657 -1.63640 D33 -0.61299 -0.00007 0.00000 -0.00574 -0.00564 -0.61863 D34 2.90699 -0.00059 0.00000 -0.00804 -0.00797 2.89903 D35 3.10391 0.00029 0.00000 -0.03360 -0.03355 3.07036 D36 0.34071 -0.00023 0.00000 -0.03590 -0.03588 0.30483 D37 -1.13762 -0.00062 0.00000 -0.01374 -0.01375 -1.15137 D38 0.57711 -0.00195 0.00000 0.00100 0.00102 0.57812 D39 -3.08646 0.00044 0.00000 -0.01462 -0.01458 -3.10104 D40 1.62279 0.00040 0.00000 -0.00719 -0.00724 1.61555 D41 -2.94567 -0.00093 0.00000 0.00755 0.00753 -2.93814 D42 -0.32605 0.00146 0.00000 -0.00807 -0.00807 -0.33412 Item Value Threshold Converged? Maximum Force 0.007851 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.048179 0.001800 NO RMS Displacement 0.016224 0.001200 NO Predicted change in Energy= 2.384059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.152353 -0.325046 -2.256839 2 6 0 0.103597 0.155501 -2.569414 3 6 0 1.259252 -0.538385 -2.260610 4 6 0 1.271957 -0.574101 -0.128571 5 6 0 0.111276 0.094614 0.215788 6 6 0 -1.130356 -0.412068 -0.105578 7 1 0 -2.010607 0.289733 -2.455050 8 1 0 0.193139 1.217736 -2.723819 9 1 0 0.179857 1.151264 0.412250 10 1 0 -1.260236 -1.478595 -0.118227 11 1 0 -2.017352 0.141296 0.138232 12 1 0 -1.340088 -1.380714 -2.314335 13 1 0 2.212617 -0.086391 -2.458999 14 1 0 1.254724 -1.612205 -2.317081 15 1 0 1.275011 -1.649650 -0.107230 16 1 0 2.223314 -0.121562 0.077560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380593 0.000000 3 C 2.421026 1.382887 0.000000 4 C 3.235558 2.802695 2.132376 0.000000 5 C 2.808337 2.785877 2.801978 1.383092 0.000000 6 C 2.153133 2.813407 3.220302 2.407881 1.379004 7 H 1.074170 2.121546 3.378693 4.115088 3.416700 8 H 2.099665 1.077127 2.105973 3.333143 3.147919 9 H 3.328410 3.144468 3.341286 2.112357 1.076944 10 H 2.432277 3.246325 3.438258 2.688907 2.113669 11 H 2.588834 3.439473 4.117347 3.376764 2.130552 12 H 1.073771 2.123499 2.732942 3.500138 3.268726 13 H 3.379474 2.125716 1.073574 2.559999 3.406299 14 H 2.730280 2.124512 1.075313 2.422299 3.261308 15 H 3.502498 3.270035 2.423263 1.075765 2.121574 16 H 4.109252 3.402416 2.563240 1.073481 2.127567 6 7 8 9 10 6 C 0.000000 7 H 2.605262 0.000000 8 H 3.356052 2.406226 0.000000 9 H 2.104474 3.709688 3.136802 0.000000 10 H 1.074481 3.025026 4.021394 3.044902 0.000000 11 H 1.073507 2.597536 3.773106 2.433691 1.806389 12 H 2.420924 1.805489 3.044734 4.019380 2.199738 13 H 4.101234 4.239941 2.418506 3.729339 4.413405 14 H 3.466941 3.781375 3.049749 4.030056 3.343327 15 H 2.705070 4.479816 4.029750 3.051940 2.541035 16 H 3.371207 4.950694 3.709859 2.430600 3.743660 11 12 13 14 15 11 H 0.000000 12 H 2.964842 0.000000 13 H 4.968912 3.783901 0.000000 14 H 4.450822 2.605119 1.807155 0.000000 15 H 3.755981 3.432547 2.975516 2.210261 0.000000 16 H 4.249238 4.472635 2.536825 2.982364 1.807894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099595 -1.193074 -0.164317 2 6 0 -1.395908 0.029863 0.403715 3 6 0 -1.039357 1.227070 -0.189532 4 6 0 1.092508 1.186740 -0.165953 5 6 0 1.389267 -0.030615 0.419644 6 6 0 1.053200 -1.220694 -0.190622 7 1 0 -1.336196 -2.090664 0.376233 8 1 0 -1.579111 0.041310 1.465086 9 1 0 1.556343 -0.048803 1.483394 10 1 0 1.068627 -1.267647 -1.263965 11 1 0 1.259411 -2.153756 0.298550 12 1 0 -1.130686 -1.297355 -1.232560 13 1 0 -1.227979 2.147640 0.329635 14 1 0 -1.064504 1.306762 -1.261594 15 1 0 1.145349 1.272086 -1.237024 16 1 0 1.308052 2.094690 0.364641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324421 3.7468522 2.3735117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6555453892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602678047 A.U. after 12 cycles Convg = 0.3646D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001106047 -0.000877676 -0.003761446 2 6 -0.002203420 0.002082711 0.001641712 3 6 0.000807083 -0.001638765 0.002196298 4 6 0.001275909 -0.000795864 -0.002454906 5 6 -0.002186356 0.000762123 -0.000794656 6 6 0.000069949 -0.000883238 0.002786796 7 1 -0.000346786 0.000076424 0.001441144 8 1 0.000559455 -0.000314945 -0.000036936 9 1 0.000547082 -0.000597658 0.000299075 10 1 -0.000278444 -0.000009681 -0.000737913 11 1 0.000000446 0.001050526 -0.001088217 12 1 0.000544312 -0.000559622 0.000859225 13 1 0.000351277 -0.000019210 -0.000536588 14 1 -0.000479024 0.000603813 0.000360455 15 1 -0.000199269 0.001032053 -0.000437333 16 1 0.000431739 0.000089008 0.000263288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761446 RMS 0.001201890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146191 RMS 0.000496784 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05524 0.00849 0.01225 0.02261 0.02354 Eigenvalues --- 0.02672 0.04383 0.04877 0.05246 0.05492 Eigenvalues --- 0.06310 0.06417 0.06665 0.06854 0.07351 Eigenvalues --- 0.07954 0.08124 0.08294 0.08353 0.08816 Eigenvalues --- 0.10278 0.10950 0.14972 0.15199 0.15625 Eigenvalues --- 0.17967 0.19311 0.22157 0.35452 0.36540 Eigenvalues --- 0.36563 0.36737 0.36748 0.36781 0.36943 Eigenvalues --- 0.36955 0.36971 0.39096 0.42294 0.43797 Eigenvalues --- 0.45007 0.485051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 A16 D3 1 0.57661 -0.53100 -0.13970 -0.13678 0.13598 D18 D33 R1 D4 D42 1 -0.12915 0.12830 0.12684 0.12023 -0.11796 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02266 0.12684 -0.00216 -0.05524 2 R2 -0.64649 -0.53100 0.00000 0.00849 3 R3 0.00155 -0.00076 -0.00094 0.01225 4 R4 0.00125 0.00095 -0.00037 0.02261 5 R5 -0.03394 -0.10783 -0.00038 0.02354 6 R6 0.00000 -0.00365 -0.00117 0.02672 7 R7 0.57477 0.57661 0.00048 0.04383 8 R8 -0.00180 -0.00170 0.00035 0.04877 9 R9 -0.00148 -0.00062 -0.00047 0.05246 10 R10 -0.01457 -0.11322 -0.00003 0.05492 11 R11 -0.00147 -0.00321 -0.00049 0.06310 12 R12 -0.00180 -0.00076 0.00019 0.06417 13 R13 0.02274 0.11718 -0.00008 0.06665 14 R14 0.00000 0.00063 0.00000 0.06854 15 R15 0.00127 -0.00067 0.00114 0.07351 16 R16 0.00153 0.00106 0.00031 0.07954 17 A1 0.11314 0.10369 0.00066 0.08124 18 A2 -0.06788 -0.04417 0.00020 0.08294 19 A3 0.05026 -0.03971 0.00051 0.08353 20 A4 -0.04627 0.00282 -0.00070 0.08816 21 A5 0.00302 0.08257 0.00039 0.10278 22 A6 -0.01822 -0.01571 -0.00052 0.10950 23 A7 0.01538 -0.04403 -0.00001 0.14972 24 A8 -0.00147 0.02054 -0.00110 0.15199 25 A9 -0.01644 0.02661 0.00129 0.15625 26 A10 -0.13631 -0.09431 -0.00123 0.17967 27 A11 -0.04495 0.08082 0.00032 0.19311 28 A12 0.05423 0.00068 -0.00095 0.22157 29 A13 0.05625 -0.03379 0.00042 0.35452 30 A14 0.00907 -0.07334 0.00002 0.36540 31 A15 0.03496 0.02189 -0.00042 0.36563 32 A16 -0.10661 -0.13678 0.00005 0.36737 33 A17 -0.00579 -0.04115 0.00029 0.36748 34 A18 0.04911 -0.02461 -0.00111 0.36781 35 A19 0.04532 0.01861 0.00003 0.36943 36 A20 -0.04346 0.06522 0.00061 0.36955 37 A21 0.03747 0.02348 0.00039 0.36971 38 A22 -0.02148 0.01837 -0.00066 0.39096 39 A23 0.00777 -0.00141 -0.00034 0.42294 40 A24 0.01256 -0.00946 -0.00125 0.43797 41 A25 0.11560 0.05938 -0.00017 0.45007 42 A26 0.02751 0.11110 0.00092 0.48505 43 A27 -0.05750 0.01426 0.000001000.00000 44 A28 -0.04348 -0.02763 0.000001000.00000 45 A29 -0.04806 -0.04969 0.000001000.00000 46 A30 0.04811 -0.01558 0.000001000.00000 47 D1 0.05824 0.08133 0.000001000.00000 48 D2 0.06946 0.06558 0.000001000.00000 49 D3 0.04681 0.13598 0.000001000.00000 50 D4 0.05803 0.12023 0.000001000.00000 51 D5 -0.03006 -0.06673 0.000001000.00000 52 D6 -0.01884 -0.08249 0.000001000.00000 53 D7 0.03742 -0.02088 0.000001000.00000 54 D8 0.05582 -0.03347 0.000001000.00000 55 D9 0.00710 -0.04546 0.000001000.00000 56 D10 0.08471 -0.01744 0.000001000.00000 57 D11 0.10311 -0.03003 0.000001000.00000 58 D12 0.05440 -0.04203 0.000001000.00000 59 D13 0.10835 -0.02235 0.000001000.00000 60 D14 0.12675 -0.03494 0.000001000.00000 61 D15 0.07804 -0.04694 0.000001000.00000 62 D16 0.04878 0.01572 0.000001000.00000 63 D17 0.09494 0.08473 0.000001000.00000 64 D18 -0.00449 -0.12915 0.000001000.00000 65 D19 0.04065 0.03020 0.000001000.00000 66 D20 0.08681 0.09920 0.000001000.00000 67 D21 -0.01262 -0.11468 0.000001000.00000 68 D22 -0.00415 0.01994 0.000001000.00000 69 D23 0.02186 0.00178 0.000001000.00000 70 D24 0.06553 0.01308 0.000001000.00000 71 D25 -0.08356 0.05764 0.000001000.00000 72 D26 -0.05755 0.03948 0.000001000.00000 73 D27 -0.01388 0.05078 0.000001000.00000 74 D28 -0.03832 0.05906 0.000001000.00000 75 D29 -0.01231 0.04090 0.000001000.00000 76 D30 0.03136 0.05220 0.000001000.00000 77 D31 -0.05289 0.00355 0.000001000.00000 78 D32 -0.05241 -0.01664 0.000001000.00000 79 D33 0.00241 0.12830 0.000001000.00000 80 D34 0.00289 0.10812 0.000001000.00000 81 D35 -0.08730 -0.09163 0.000001000.00000 82 D36 -0.08683 -0.11181 0.000001000.00000 83 D37 -0.07727 -0.10322 0.000001000.00000 84 D38 0.00894 0.05399 0.000001000.00000 85 D39 -0.06499 -0.13970 0.000001000.00000 86 D40 -0.07870 -0.08148 0.000001000.00000 87 D41 0.00751 0.07573 0.000001000.00000 88 D42 -0.06641 -0.11796 0.000001000.00000 RFO step: Lambda0=8.461546436D-05 Lambda=-2.32667628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094682 RMS(Int)= 0.00007165 Iteration 2 RMS(Cart)= 0.00008010 RMS(Int)= 0.00001868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60894 -0.00081 0.00000 0.00333 0.00332 2.61226 R2 4.06883 -0.00004 0.00000 -0.03136 -0.03136 4.03747 R3 2.02989 0.00005 0.00000 -0.00004 -0.00004 2.02984 R4 2.02913 0.00041 0.00000 0.00129 0.00129 2.03043 R5 2.61328 0.00097 0.00000 -0.00464 -0.00463 2.60865 R6 2.03548 -0.00026 0.00000 -0.00120 -0.00120 2.03428 R7 4.02961 -0.00215 0.00000 0.00834 0.00834 4.03795 R8 2.02876 0.00040 0.00000 0.00108 0.00108 2.02984 R9 2.03205 -0.00062 0.00000 -0.00185 -0.00185 2.03020 R10 2.61366 0.00133 0.00000 -0.00359 -0.00361 2.61006 R11 2.03290 -0.00104 0.00000 -0.00353 -0.00353 2.02937 R12 2.02859 0.00047 0.00000 0.00139 0.00139 2.02997 R13 2.60594 -0.00033 0.00000 0.00510 0.00511 2.61105 R14 2.03513 -0.00050 0.00000 -0.00151 -0.00151 2.03362 R15 2.03047 0.00005 0.00000 -0.00005 -0.00005 2.03043 R16 2.02863 0.00029 0.00000 0.00092 0.00092 2.02955 A1 1.80388 0.00008 0.00000 0.00438 0.00433 1.80821 A2 2.07815 0.00037 0.00000 0.00777 0.00780 2.08595 A3 2.08189 0.00012 0.00000 -0.00615 -0.00616 2.07573 A4 1.78816 -0.00110 0.00000 -0.01524 -0.01522 1.77294 A5 1.58635 -0.00034 0.00000 0.00151 0.00156 1.58791 A6 1.99666 0.00021 0.00000 0.00279 0.00277 1.99943 A7 2.13534 -0.00047 0.00000 -0.00865 -0.00866 2.12667 A8 2.03906 0.00092 0.00000 0.00983 0.00982 2.04888 A9 2.04583 -0.00036 0.00000 0.00159 0.00159 2.04742 A10 1.80971 0.00007 0.00000 -0.00328 -0.00329 1.80643 A11 2.08242 -0.00006 0.00000 0.00427 0.00425 2.08667 A12 2.07810 -0.00012 0.00000 -0.00254 -0.00256 2.07554 A13 1.75842 0.00012 0.00000 0.00186 0.00189 1.76031 A14 1.60661 -0.00006 0.00000 -0.00697 -0.00701 1.59960 A15 1.99815 0.00012 0.00000 0.00247 0.00246 2.00062 A16 1.80888 0.00020 0.00000 -0.00468 -0.00472 1.80416 A17 1.60740 -0.00034 0.00000 -0.00609 -0.00606 1.60134 A18 1.76217 0.00005 0.00000 -0.00180 -0.00180 1.76038 A19 2.07241 -0.00020 0.00000 0.00485 0.00481 2.07721 A20 2.08529 0.00016 0.00000 -0.00003 -0.00003 2.08525 A21 1.99891 0.00007 0.00000 0.00190 0.00187 2.00078 A22 2.11756 -0.00018 0.00000 0.00754 0.00751 2.12507 A23 2.05597 -0.00056 0.00000 -0.00828 -0.00828 2.04769 A24 2.04919 0.00077 0.00000 0.00067 0.00069 2.04988 A25 1.79999 -0.00032 0.00000 0.00213 0.00209 1.80208 A26 1.59792 -0.00045 0.00000 0.00071 0.00070 1.59862 A27 1.76975 -0.00045 0.00000 -0.00798 -0.00796 1.76179 A28 2.06722 0.00020 0.00000 0.00405 0.00406 2.07128 A29 2.09627 0.00023 0.00000 -0.00401 -0.00402 2.09225 A30 1.99814 0.00020 0.00000 0.00294 0.00294 2.00108 D1 1.09637 0.00042 0.00000 0.01487 0.01489 1.11126 D2 -1.66073 0.00021 0.00000 0.00621 0.00622 -1.65451 D3 3.06299 -0.00072 0.00000 0.00279 0.00278 3.06577 D4 0.30589 -0.00093 0.00000 -0.00588 -0.00589 0.30000 D5 -0.62647 0.00073 0.00000 0.01243 0.01246 -0.61401 D6 2.89961 0.00052 0.00000 0.00377 0.00379 2.90340 D7 0.04151 -0.00027 0.00000 -0.01645 -0.01644 0.02507 D8 -2.04779 -0.00030 0.00000 -0.02121 -0.02121 -2.06900 D9 2.22186 -0.00034 0.00000 -0.02340 -0.02340 2.19846 D10 -2.12831 -0.00023 0.00000 -0.02031 -0.02029 -2.14860 D11 2.06557 -0.00026 0.00000 -0.02507 -0.02506 2.04051 D12 0.05203 -0.00030 0.00000 -0.02726 -0.02725 0.02479 D13 2.14341 -0.00023 0.00000 -0.02172 -0.02171 2.12169 D14 0.05411 -0.00025 0.00000 -0.02648 -0.02648 0.02762 D15 -1.95943 -0.00030 0.00000 -0.02867 -0.02867 -1.98810 D16 -1.12572 -0.00045 0.00000 -0.00639 -0.00635 -1.13207 D17 -3.06149 -0.00062 0.00000 -0.00846 -0.00843 -3.06993 D18 0.62357 -0.00052 0.00000 -0.01761 -0.01758 0.60599 D19 1.62999 0.00003 0.00000 0.00400 0.00402 1.63400 D20 -0.30579 -0.00015 0.00000 0.00193 0.00193 -0.30386 D21 -2.90391 -0.00004 0.00000 -0.00722 -0.00722 -2.91113 D22 0.01249 0.00024 0.00000 0.00612 0.00614 0.01863 D23 2.11153 -0.00004 0.00000 0.00849 0.00851 2.12004 D24 -2.15609 -0.00004 0.00000 0.00878 0.00880 -2.14728 D25 2.17665 0.00025 0.00000 0.01032 0.01033 2.18698 D26 -2.00750 -0.00003 0.00000 0.01268 0.01269 -1.99480 D27 0.00807 -0.00003 0.00000 0.01298 0.01299 0.02106 D28 -2.09242 0.00037 0.00000 0.01150 0.01151 -2.08091 D29 0.00662 0.00010 0.00000 0.01387 0.01387 0.02049 D30 2.02219 0.00009 0.00000 0.01417 0.01417 2.03636 D31 1.12912 0.00002 0.00000 -0.00696 -0.00697 1.12215 D32 -1.63640 -0.00023 0.00000 -0.00675 -0.00675 -1.64315 D33 -0.61863 0.00038 0.00000 0.00144 0.00145 -0.61718 D34 2.89903 0.00012 0.00000 0.00165 0.00168 2.90070 D35 3.07036 0.00031 0.00000 -0.01250 -0.01251 3.05784 D36 0.30483 0.00005 0.00000 -0.01229 -0.01229 0.29254 D37 -1.15137 0.00022 0.00000 0.00853 0.00855 -1.14282 D38 0.57812 -0.00043 0.00000 0.01193 0.01193 0.59006 D39 -3.10104 0.00090 0.00000 0.01893 0.01894 -3.08211 D40 1.61555 0.00021 0.00000 0.00647 0.00649 1.62203 D41 -2.93814 -0.00045 0.00000 0.00986 0.00987 -2.92827 D42 -0.33412 0.00088 0.00000 0.01686 0.01687 -0.31725 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.039925 0.001800 NO RMS Displacement 0.010948 0.001200 NO Predicted change in Energy=-7.508865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148590 -0.329426 -2.249059 2 6 0 0.104440 0.162259 -2.563777 3 6 0 1.257216 -0.535134 -2.263178 4 6 0 1.272997 -0.575639 -0.126828 5 6 0 0.111018 0.088762 0.213823 6 6 0 -1.134946 -0.410398 -0.114100 7 1 0 -2.016605 0.274929 -2.436406 8 1 0 0.195484 1.223691 -2.718407 9 1 0 0.185754 1.143333 0.414779 10 1 0 -1.277550 -1.475306 -0.123663 11 1 0 -2.016638 0.157600 0.117105 12 1 0 -1.320890 -1.388420 -2.306521 13 1 0 2.213697 -0.089574 -2.464188 14 1 0 1.243552 -1.608164 -2.314366 15 1 0 1.281807 -1.649430 -0.114449 16 1 0 2.223007 -0.117655 0.077311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382348 0.000000 3 C 2.414625 1.380438 0.000000 4 C 3.229330 2.801561 2.136792 0.000000 5 C 2.797727 2.778580 2.799741 1.381184 0.000000 6 C 2.136538 2.804448 3.218156 2.413640 1.381709 7 H 1.074147 2.127850 3.376997 4.108418 3.403696 8 H 2.106892 1.076493 2.104276 3.333903 3.145341 9 H 3.323481 3.137023 3.337175 2.104828 1.076145 10 H 2.418053 3.247410 3.447678 2.704571 2.118567 11 H 2.566989 3.418497 4.106549 3.379178 2.130965 12 H 1.074456 2.121874 2.715990 3.484240 3.253392 13 H 3.377689 2.126571 1.074144 2.566013 3.409516 14 H 2.713260 2.119949 1.074337 2.419152 3.248681 15 H 3.493680 3.266132 2.420599 1.073898 2.121278 16 H 4.101770 3.397356 2.566112 1.074216 2.126439 6 7 8 9 10 6 C 0.000000 7 H 2.576839 0.000000 8 H 3.350031 2.423429 0.000000 9 H 2.106666 3.705909 3.134231 0.000000 10 H 1.074456 2.993043 4.023321 3.047696 0.000000 11 H 1.073992 2.556205 3.751021 2.431216 1.808481 12 H 2.407864 1.807655 3.048305 4.010638 2.185016 13 H 4.103565 4.246067 2.421255 3.731094 4.425733 14 H 3.454427 3.766902 3.046490 4.017201 3.342571 15 H 2.715859 4.469246 4.026850 3.046463 2.565290 16 H 3.376120 4.944412 3.704876 2.419582 3.759988 11 12 13 14 15 11 H 0.000000 12 H 2.957736 0.000000 13 H 4.961844 3.768973 0.000000 14 H 4.433826 2.573852 1.808243 0.000000 15 H 3.768118 3.412820 2.970327 2.200637 0.000000 16 H 4.248758 4.456087 2.541671 2.983466 1.808027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082704 -1.197456 -0.167511 2 6 0 -1.391220 0.020251 0.409458 3 6 0 -1.051319 1.216870 -0.189024 4 6 0 1.085267 1.195967 -0.167991 5 6 0 1.387074 -0.019242 0.414973 6 6 0 1.053651 -1.217391 -0.187014 7 1 0 -1.302005 -2.105225 0.363202 8 1 0 -1.575594 0.033287 1.469965 9 1 0 1.558018 -0.028553 1.477414 10 1 0 1.073184 -1.278513 -1.259553 11 1 0 1.253513 -2.143815 0.318211 12 1 0 -1.111704 -1.287742 -1.237774 13 1 0 -1.249690 2.140325 0.322508 14 1 0 -1.071035 1.285684 -1.260974 15 1 0 1.129473 1.286061 -1.237190 16 1 0 1.291342 2.104496 0.366844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5324175 3.7663922 2.3815149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8852752835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602763250 A.U. after 11 cycles Convg = 0.8298D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309132 -0.000771567 -0.000450121 2 6 -0.001022680 0.000852304 0.000033425 3 6 0.000838606 -0.000612600 -0.000388390 4 6 0.000528768 0.000333122 0.000022811 5 6 -0.000589957 0.000277444 0.000279666 6 6 0.000403153 -0.000135906 0.000060068 7 1 0.000078996 0.000018051 0.000225166 8 1 -0.000141590 0.000031638 0.000133313 9 1 -0.000214966 0.000214731 0.000075169 10 1 -0.000136389 0.000083949 0.000171884 11 1 0.000281566 0.000241989 -0.000007082 12 1 0.000214499 0.000126309 -0.000195304 13 1 -0.000086983 -0.000112888 -0.000075340 14 1 -0.000113537 -0.000026935 0.000293319 15 1 -0.000220280 -0.000273424 -0.000506332 16 1 -0.000128338 -0.000246217 0.000327748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022680 RMS 0.000358012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000811974 RMS 0.000207633 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05484 0.00769 0.01299 0.02202 0.02343 Eigenvalues --- 0.02568 0.04367 0.05042 0.05241 0.05487 Eigenvalues --- 0.06311 0.06403 0.06644 0.06842 0.07336 Eigenvalues --- 0.07965 0.08160 0.08299 0.08370 0.08789 Eigenvalues --- 0.10277 0.10923 0.14989 0.15214 0.15702 Eigenvalues --- 0.17981 0.19308 0.22100 0.35453 0.36540 Eigenvalues --- 0.36564 0.36737 0.36750 0.36789 0.36943 Eigenvalues --- 0.36962 0.36971 0.39096 0.42279 0.43663 Eigenvalues --- 0.45000 0.484991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D18 D39 1 0.58374 -0.51705 0.14344 -0.14007 -0.13864 D3 A16 D21 R1 D34 1 0.13500 -0.13231 -0.12476 0.12222 0.12175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02553 0.12222 0.00004 -0.05484 2 R2 -0.63346 -0.51705 -0.00041 0.00769 3 R3 0.00173 -0.00190 0.00007 0.01299 4 R4 0.00144 -0.00088 -0.00026 0.02202 5 R5 -0.02488 -0.10014 0.00005 0.02343 6 R6 0.00000 -0.00355 -0.00022 0.02568 7 R7 0.63364 0.58374 0.00014 0.04367 8 R8 -0.00173 -0.00310 0.00072 0.05042 9 R9 -0.00144 -0.00041 0.00007 0.05241 10 R10 -0.02530 -0.10910 0.00000 0.05487 11 R11 -0.00144 -0.00004 -0.00001 0.06311 12 R12 -0.00173 -0.00264 0.00001 0.06403 13 R13 0.02464 0.11225 -0.00010 0.06644 14 R14 0.00000 0.00305 0.00005 0.06842 15 R15 0.00144 -0.00149 0.00008 0.07336 16 R16 0.00173 -0.00027 -0.00025 0.07965 17 A1 0.12266 0.10127 -0.00014 0.08160 18 A2 0.02707 -0.04537 0.00000 0.08299 19 A3 -0.04008 -0.03946 0.00006 0.08370 20 A4 -0.06096 -0.00418 0.00036 0.08789 21 A5 0.00770 0.09261 -0.00014 0.10277 22 A6 -0.02859 -0.01278 -0.00007 0.10923 23 A7 -0.00142 -0.05044 -0.00006 0.14989 24 A8 0.00354 0.02082 -0.00011 0.15214 25 A9 -0.00213 0.03297 -0.00052 0.15702 26 A10 -0.12261 -0.09687 0.00011 0.17981 27 A11 -0.02703 0.08339 0.00009 0.19308 28 A12 0.03985 -0.00168 -0.00088 0.22100 29 A13 0.06049 -0.03198 -0.00009 0.35453 30 A14 -0.00759 -0.07828 -0.00009 0.36540 31 A15 0.02829 0.02260 0.00013 0.36564 32 A16 -0.12219 -0.13231 0.00000 0.36737 33 A17 -0.00814 -0.05305 -0.00010 0.36750 34 A18 0.06075 -0.01757 0.00025 0.36789 35 A19 0.04108 0.01507 0.00003 0.36943 36 A20 -0.02836 0.06529 -0.00023 0.36962 37 A21 0.02828 0.02406 -0.00003 0.36971 38 A22 0.00140 0.00848 -0.00001 0.39096 39 A23 -0.00342 0.00751 0.00036 0.42279 40 A24 0.00203 -0.00813 -0.00112 0.43663 41 A25 0.12238 0.06297 -0.00024 0.45000 42 A26 0.00826 0.11193 0.00014 0.48499 43 A27 -0.06100 0.01590 0.000001000.00000 44 A28 -0.03973 -0.02712 0.000001000.00000 45 A29 0.02735 -0.05409 0.000001000.00000 46 A30 -0.02833 -0.01371 0.000001000.00000 47 D1 0.06137 0.09071 0.000001000.00000 48 D2 0.06181 0.07293 0.000001000.00000 49 D3 0.08535 0.13500 0.000001000.00000 50 D4 0.08578 0.11722 0.000001000.00000 51 D5 -0.00776 -0.06687 0.000001000.00000 52 D6 -0.00733 -0.08465 0.000001000.00000 53 D7 0.00121 -0.02521 0.000001000.00000 54 D8 0.01963 -0.03978 0.000001000.00000 55 D9 0.05432 -0.05314 0.000001000.00000 56 D10 -0.05327 -0.01511 0.000001000.00000 57 D11 -0.03484 -0.02969 0.000001000.00000 58 D12 -0.00015 -0.04304 0.000001000.00000 59 D13 -0.01864 -0.02324 0.000001000.00000 60 D14 -0.00021 -0.03782 0.000001000.00000 61 D15 0.03448 -0.05117 0.000001000.00000 62 D16 0.06123 0.01192 0.000001000.00000 63 D17 0.08464 0.07987 0.000001000.00000 64 D18 -0.00805 -0.14007 0.000001000.00000 65 D19 0.06196 0.02723 0.000001000.00000 66 D20 0.08536 0.09518 0.000001000.00000 67 D21 -0.00733 -0.12476 0.000001000.00000 68 D22 -0.00108 0.01669 0.000001000.00000 69 D23 0.01800 -0.00630 0.000001000.00000 70 D24 0.05277 0.00413 0.000001000.00000 71 D25 -0.05388 0.05681 0.000001000.00000 72 D26 -0.03480 0.03382 0.000001000.00000 73 D27 -0.00002 0.04425 0.000001000.00000 74 D28 -0.01912 0.05834 0.000001000.00000 75 D29 -0.00004 0.03535 0.000001000.00000 76 D30 0.03473 0.04578 0.000001000.00000 77 D31 -0.06212 0.00548 0.000001000.00000 78 D32 -0.06252 -0.01621 0.000001000.00000 79 D33 0.00749 0.14344 0.000001000.00000 80 D34 0.00709 0.12175 0.000001000.00000 81 D35 -0.08507 -0.07768 0.000001000.00000 82 D36 -0.08548 -0.09938 0.000001000.00000 83 D37 -0.06150 -0.09996 0.000001000.00000 84 D38 0.00779 0.06122 0.000001000.00000 85 D39 -0.08489 -0.13864 0.000001000.00000 86 D40 -0.06221 -0.07503 0.000001000.00000 87 D41 0.00708 0.08615 0.000001000.00000 88 D42 -0.08561 -0.11371 0.000001000.00000 RFO step: Lambda0=2.241920979D-08 Lambda=-5.01033235D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700319 RMS(Int)= 0.00002437 Iteration 2 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 -0.00042 0.00000 -0.00214 -0.00214 2.61011 R2 4.03747 0.00018 0.00000 0.00877 0.00877 4.04624 R3 2.02984 -0.00009 0.00000 -0.00049 -0.00049 2.02936 R4 2.03043 -0.00015 0.00000 -0.00054 -0.00054 2.02989 R5 2.60865 0.00081 0.00000 0.00193 0.00193 2.61058 R6 2.03428 0.00000 0.00000 0.00004 0.00004 2.03432 R7 4.03795 0.00023 0.00000 0.00182 0.00182 4.03977 R8 2.02984 -0.00011 0.00000 -0.00045 -0.00045 2.02939 R9 2.03020 0.00001 0.00000 0.00004 0.00004 2.03024 R10 2.61006 0.00045 0.00000 0.00108 0.00108 2.61114 R11 2.02937 0.00027 0.00000 0.00084 0.00084 2.03022 R12 2.02997 -0.00016 0.00000 -0.00051 -0.00051 2.02946 R13 2.61105 -0.00053 0.00000 -0.00165 -0.00165 2.60940 R14 2.03362 0.00021 0.00000 0.00068 0.00068 2.03430 R15 2.03043 -0.00007 0.00000 -0.00033 -0.00033 2.03010 R16 2.02955 -0.00010 0.00000 -0.00046 -0.00046 2.02909 A1 1.80821 0.00006 0.00000 -0.00288 -0.00291 1.80530 A2 2.08595 -0.00003 0.00000 0.00159 0.00157 2.08752 A3 2.07573 -0.00005 0.00000 -0.00100 -0.00099 2.07474 A4 1.77294 -0.00025 0.00000 -0.00571 -0.00569 1.76725 A5 1.58791 0.00022 0.00000 0.00468 0.00469 1.59260 A6 1.99943 0.00007 0.00000 0.00158 0.00159 2.00101 A7 2.12667 -0.00045 0.00000 -0.00263 -0.00265 2.12403 A8 2.04888 0.00012 0.00000 0.00057 0.00058 2.04946 A9 2.04742 0.00032 0.00000 0.00281 0.00281 2.05023 A10 1.80643 -0.00011 0.00000 -0.00117 -0.00120 1.80523 A11 2.08667 0.00012 0.00000 0.00108 0.00109 2.08776 A12 2.07554 -0.00006 0.00000 -0.00070 -0.00070 2.07484 A13 1.76031 0.00003 0.00000 0.00209 0.00209 1.76241 A14 1.59960 -0.00006 0.00000 -0.00290 -0.00290 1.59670 A15 2.00062 0.00002 0.00000 0.00057 0.00057 2.00118 A16 1.80416 0.00023 0.00000 0.00141 0.00140 1.80556 A17 1.60134 -0.00042 0.00000 -0.00426 -0.00426 1.59708 A18 1.76038 0.00017 0.00000 0.00266 0.00266 1.76304 A19 2.07721 0.00000 0.00000 -0.00027 -0.00026 2.07695 A20 2.08525 -0.00007 0.00000 -0.00015 -0.00015 2.08510 A21 2.00078 0.00007 0.00000 0.00041 0.00041 2.00119 A22 2.12507 -0.00053 0.00000 -0.00124 -0.00125 2.12382 A23 2.04769 0.00041 0.00000 0.00191 0.00191 2.04961 A24 2.04988 0.00012 0.00000 -0.00045 -0.00045 2.04943 A25 1.80208 0.00028 0.00000 0.00109 0.00106 1.80314 A26 1.59862 -0.00008 0.00000 0.00023 0.00024 1.59886 A27 1.76179 0.00000 0.00000 -0.00098 -0.00097 1.76081 A28 2.07128 0.00001 0.00000 0.00154 0.00154 2.07282 A29 2.09225 -0.00020 0.00000 -0.00238 -0.00237 2.08988 A30 2.00108 0.00008 0.00000 0.00079 0.00079 2.00186 D1 1.11126 0.00023 0.00000 0.01086 0.01084 1.12211 D2 -1.65451 0.00016 0.00000 0.00800 0.00799 -1.64652 D3 3.06577 -0.00005 0.00000 0.00246 0.00244 3.06822 D4 0.30000 -0.00012 0.00000 -0.00040 -0.00041 0.29959 D5 -0.61401 -0.00005 0.00000 0.00734 0.00734 -0.60668 D6 2.90340 -0.00012 0.00000 0.00448 0.00449 2.90789 D7 0.02507 -0.00009 0.00000 -0.01246 -0.01246 0.01261 D8 -2.06900 -0.00013 0.00000 -0.01432 -0.01431 -2.08331 D9 2.19846 -0.00019 0.00000 -0.01506 -0.01505 2.18340 D10 -2.14860 0.00003 0.00000 -0.01054 -0.01055 -2.15916 D11 2.04051 -0.00001 0.00000 -0.01240 -0.01241 2.02811 D12 0.02479 -0.00007 0.00000 -0.01314 -0.01315 0.01164 D13 2.12169 -0.00006 0.00000 -0.01261 -0.01261 2.10909 D14 0.02762 -0.00010 0.00000 -0.01446 -0.01446 0.01316 D15 -1.98810 -0.00017 0.00000 -0.01521 -0.01521 -2.00331 D16 -1.13207 -0.00010 0.00000 -0.00196 -0.00196 -1.13403 D17 -3.06993 -0.00011 0.00000 -0.00425 -0.00425 -3.07417 D18 0.60599 -0.00026 0.00000 -0.00636 -0.00636 0.59962 D19 1.63400 -0.00007 0.00000 0.00044 0.00043 1.63443 D20 -0.30386 -0.00009 0.00000 -0.00185 -0.00185 -0.30571 D21 -2.91113 -0.00024 0.00000 -0.00396 -0.00397 -2.91510 D22 0.01863 -0.00005 0.00000 -0.00722 -0.00722 0.01141 D23 2.12004 -0.00013 0.00000 -0.00850 -0.00850 2.11153 D24 -2.14728 -0.00014 0.00000 -0.00872 -0.00872 -2.15601 D25 2.18698 0.00005 0.00000 -0.00562 -0.00562 2.18136 D26 -1.99480 -0.00004 0.00000 -0.00690 -0.00690 -2.00170 D27 0.02106 -0.00004 0.00000 -0.00711 -0.00712 0.01394 D28 -2.08091 0.00006 0.00000 -0.00544 -0.00544 -2.08635 D29 0.02049 -0.00003 0.00000 -0.00672 -0.00672 0.01377 D30 2.03636 -0.00003 0.00000 -0.00693 -0.00694 2.02942 D31 1.12215 -0.00008 0.00000 0.00279 0.00279 1.12494 D32 -1.64315 -0.00008 0.00000 0.00221 0.00220 -1.64095 D33 -0.61718 0.00028 0.00000 0.00711 0.00711 -0.61007 D34 2.90070 0.00028 0.00000 0.00652 0.00652 2.90723 D35 3.05784 0.00026 0.00000 0.00700 0.00700 3.06484 D36 0.29254 0.00026 0.00000 0.00641 0.00641 0.29895 D37 -1.14282 0.00010 0.00000 0.00714 0.00714 -1.13568 D38 0.59006 0.00017 0.00000 0.00857 0.00857 0.59863 D39 -3.08211 -0.00001 0.00000 0.00872 0.00873 -3.07338 D40 1.62203 0.00015 0.00000 0.00821 0.00821 1.63024 D41 -2.92827 0.00023 0.00000 0.00964 0.00964 -2.91864 D42 -0.31725 0.00005 0.00000 0.00979 0.00980 -0.30745 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.023566 0.001800 NO RMS Displacement 0.007004 0.001200 NO Predicted change in Energy=-2.511207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146292 -0.335753 -2.251940 2 6 0 0.102946 0.164314 -2.563525 3 6 0 1.258468 -0.531436 -2.264985 4 6 0 1.271521 -0.578708 -0.127792 5 6 0 0.111976 0.089728 0.215579 6 6 0 -1.134734 -0.405407 -0.111926 7 1 0 -2.018621 0.262458 -2.437482 8 1 0 0.188099 1.226710 -2.715022 9 1 0 0.188962 1.144038 0.418981 10 1 0 -1.283806 -1.469290 -0.115587 11 1 0 -2.012653 0.169869 0.114454 12 1 0 -1.309645 -1.395898 -2.308992 13 1 0 2.214048 -0.084297 -2.465499 14 1 0 1.246018 -1.604488 -2.316478 15 1 0 1.274207 -1.653039 -0.123329 16 1 0 2.223258 -0.127374 0.081619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381213 0.000000 3 C 2.412744 1.381457 0.000000 4 C 3.227515 2.801864 2.137756 0.000000 5 C 2.802307 2.780119 2.802407 1.381758 0.000000 6 C 2.141178 2.804776 3.221639 2.412540 1.380835 7 H 1.073890 2.127573 3.376290 4.106978 3.407054 8 H 2.106261 1.076517 2.106965 3.335731 3.144352 9 H 3.332642 3.140477 3.339869 2.106833 1.076508 10 H 2.422359 3.253328 3.458704 2.706101 2.118588 11 H 2.570225 3.412824 4.105337 3.377107 2.128544 12 H 1.074173 2.120015 2.710061 3.476759 3.256002 13 H 3.376496 2.127949 1.073906 2.568594 3.411329 14 H 2.708690 2.120449 1.074358 2.417275 3.250804 15 H 3.482103 3.260242 2.417629 1.074344 2.121998 16 H 4.103997 3.402586 2.569171 1.073945 2.126638 6 7 8 9 10 6 C 0.000000 7 H 2.575948 0.000000 8 H 3.345117 2.424134 0.000000 9 H 2.105900 3.716179 3.135093 0.000000 10 H 1.074282 2.988328 4.023927 3.047013 0.000000 11 H 1.073747 2.553622 3.737133 2.426696 1.808585 12 H 2.416353 1.808121 3.047322 4.017329 2.194784 13 H 4.105698 4.246942 2.425999 3.732292 4.435682 14 H 3.459165 3.762711 3.048559 4.019265 3.355921 15 H 2.712879 4.457258 4.023613 3.048851 2.564616 16 H 3.375037 4.948877 3.714380 2.422532 3.760203 11 12 13 14 15 11 H 0.000000 12 H 2.969670 0.000000 13 H 4.958404 3.763138 0.000000 14 H 4.435844 2.564172 1.808389 0.000000 15 H 3.766031 3.394044 2.971533 2.193867 0.000000 16 H 4.246455 4.450346 2.547499 2.981230 1.808412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078200 -1.201278 -0.172892 2 6 0 -1.390493 0.010014 0.412764 3 6 0 -1.060563 1.211375 -0.184146 4 6 0 1.077137 1.201091 -0.172541 5 6 0 1.389552 -0.010279 0.414174 6 6 0 1.062927 -1.211382 -0.183634 7 1 0 -1.289492 -2.114278 0.351537 8 1 0 -1.570662 0.015807 1.474081 9 1 0 1.564265 -0.016479 1.476391 10 1 0 1.087378 -1.278836 -1.255517 11 1 0 1.263956 -2.133392 0.328634 12 1 0 -1.107370 -1.282584 -1.243586 13 1 0 -1.263438 2.132525 0.329271 14 1 0 -1.082234 1.281435 -1.255999 15 1 0 1.111590 1.285635 -1.242998 16 1 0 1.283848 2.112929 0.355835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355033 3.7592035 2.3803511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8426092244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602794859 A.U. after 11 cycles Convg = 0.4859D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092807 -0.000326752 -0.000458412 2 6 -0.000457785 0.000271434 0.000002535 3 6 0.000388301 -0.000123773 0.000380267 4 6 0.000483049 0.000169459 -0.000322114 5 6 -0.000292808 0.000242827 -0.000126038 6 6 -0.000014656 -0.000115872 0.000448123 7 1 -0.000052552 0.000052578 0.000101294 8 1 0.000096183 -0.000094055 0.000085426 9 1 0.000042342 -0.000087314 -0.000031494 10 1 -0.000127342 -0.000014839 -0.000263294 11 1 -0.000037044 0.000123159 0.000083341 12 1 0.000026516 -0.000078988 0.000135042 13 1 0.000038313 -0.000000686 -0.000054778 14 1 -0.000084995 0.000066674 -0.000070530 15 1 -0.000213913 0.000099258 -0.000074117 16 1 0.000113582 -0.000183111 0.000164749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483049 RMS 0.000204233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309503 RMS 0.000092199 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05255 0.00429 0.01338 0.02142 0.02349 Eigenvalues --- 0.02542 0.04351 0.04894 0.05258 0.05487 Eigenvalues --- 0.06313 0.06414 0.06642 0.06838 0.07331 Eigenvalues --- 0.07950 0.08162 0.08296 0.08394 0.08760 Eigenvalues --- 0.10337 0.10915 0.14992 0.15231 0.15727 Eigenvalues --- 0.17943 0.19290 0.22114 0.35455 0.36539 Eigenvalues --- 0.36569 0.36737 0.36750 0.36802 0.36943 Eigenvalues --- 0.36967 0.36977 0.39095 0.42294 0.43701 Eigenvalues --- 0.45007 0.484921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D42 D3 1 0.56591 -0.54611 -0.14862 -0.13231 0.13046 A16 R1 D4 D33 D18 1 -0.13044 0.12569 0.12376 0.12163 -0.11730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02529 0.12569 -0.00033 -0.05255 2 R2 -0.63368 -0.54611 -0.00023 0.00429 3 R3 0.00173 -0.00092 0.00006 0.01338 4 R4 0.00144 0.00038 -0.00008 0.02142 5 R5 -0.02493 -0.10060 -0.00001 0.02349 6 R6 0.00000 -0.00400 -0.00002 0.02542 7 R7 0.63326 0.56591 0.00007 0.04351 8 R8 -0.00173 -0.00184 0.00012 0.04894 9 R9 -0.00144 -0.00069 0.00010 0.05258 10 R10 -0.02526 -0.10838 -0.00005 0.05487 11 R11 -0.00144 -0.00197 -0.00009 0.06313 12 R12 -0.00173 -0.00107 0.00005 0.06414 13 R13 0.02491 0.11511 -0.00007 0.06642 14 R14 0.00000 0.00161 -0.00003 0.06838 15 R15 0.00144 -0.00093 0.00010 0.07331 16 R16 0.00173 0.00112 -0.00014 0.07950 17 A1 0.12249 0.11046 0.00001 0.08162 18 A2 0.02734 -0.04895 0.00005 0.08296 19 A3 -0.04004 -0.03881 -0.00016 0.08394 20 A4 -0.06104 0.00651 0.00018 0.08760 21 A5 0.00809 0.08629 0.00037 0.10337 22 A6 -0.02840 -0.01629 -0.00008 0.10915 23 A7 -0.00074 -0.04836 -0.00004 0.14992 24 A8 0.00306 0.02178 -0.00019 0.15231 25 A9 -0.00233 0.02671 0.00004 0.15727 26 A10 -0.12249 -0.09072 -0.00005 0.17943 27 A11 -0.02740 0.08245 0.00003 0.19290 28 A12 0.03994 -0.00475 0.00003 0.22114 29 A13 0.06081 -0.03123 0.00004 0.35455 30 A14 -0.00794 -0.07149 -0.00005 0.36539 31 A15 0.02842 0.01902 -0.00011 0.36569 32 A16 -0.12238 -0.13044 0.00000 0.36737 33 A17 -0.00799 -0.04629 0.00004 0.36750 34 A18 0.06078 -0.01371 -0.00012 0.36802 35 A19 0.04058 0.01181 0.00004 0.36943 36 A20 -0.02794 0.06562 0.00013 0.36967 37 A21 0.02843 0.02047 0.00008 0.36977 38 A22 0.00078 0.01034 -0.00007 0.39095 39 A23 -0.00312 0.00189 0.00000 0.42294 40 A24 0.00234 -0.00686 -0.00016 0.43701 41 A25 0.12242 0.06547 0.00002 0.45007 42 A26 0.00820 0.10988 0.00040 0.48492 43 A27 -0.06092 0.02214 0.000001000.00000 44 A28 -0.03987 -0.02853 0.000001000.00000 45 A29 0.02738 -0.05329 0.000001000.00000 46 A30 -0.02825 -0.01686 0.000001000.00000 47 D1 0.06176 0.06802 0.000001000.00000 48 D2 0.06226 0.06132 0.000001000.00000 49 D3 0.08515 0.13046 0.000001000.00000 50 D4 0.08565 0.12376 0.000001000.00000 51 D5 -0.00771 -0.08763 0.000001000.00000 52 D6 -0.00721 -0.09434 0.000001000.00000 53 D7 0.00066 -0.00977 0.000001000.00000 54 D8 0.01906 -0.02300 0.000001000.00000 55 D9 0.05367 -0.03332 0.000001000.00000 56 D10 -0.05316 -0.00320 0.000001000.00000 57 D11 -0.03476 -0.01642 0.000001000.00000 58 D12 -0.00015 -0.02675 0.000001000.00000 59 D13 -0.01862 -0.00716 0.000001000.00000 60 D14 -0.00022 -0.02039 0.000001000.00000 61 D15 0.03439 -0.03071 0.000001000.00000 62 D16 0.06164 0.02358 0.000001000.00000 63 D17 0.08498 0.08690 0.000001000.00000 64 D18 -0.00780 -0.11730 0.000001000.00000 65 D19 0.06223 0.02928 0.000001000.00000 66 D20 0.08558 0.09259 0.000001000.00000 67 D21 -0.00720 -0.11160 0.000001000.00000 68 D22 -0.00061 0.02864 0.000001000.00000 69 D23 0.01850 0.00519 0.000001000.00000 70 D24 0.05326 0.01396 0.000001000.00000 71 D25 -0.05393 0.07026 0.000001000.00000 72 D26 -0.03483 0.04681 0.000001000.00000 73 D27 -0.00006 0.05558 0.000001000.00000 74 D28 -0.01921 0.06975 0.000001000.00000 75 D29 -0.00011 0.04629 0.000001000.00000 76 D30 0.03465 0.05506 0.000001000.00000 77 D31 -0.06196 -0.00802 0.000001000.00000 78 D32 -0.06240 -0.02255 0.000001000.00000 79 D33 0.00760 0.12163 0.000001000.00000 80 D34 0.00716 0.10711 0.000001000.00000 81 D35 -0.08515 -0.08499 0.000001000.00000 82 D36 -0.08559 -0.09952 0.000001000.00000 83 D37 -0.06166 -0.10024 0.000001000.00000 84 D38 0.00780 0.05982 0.000001000.00000 85 D39 -0.08483 -0.14862 0.000001000.00000 86 D40 -0.06233 -0.08392 0.000001000.00000 87 D41 0.00713 0.07613 0.000001000.00000 88 D42 -0.08550 -0.13231 0.000001000.00000 RFO step: Lambda0=2.053854929D-06 Lambda=-1.69760530D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673914 RMS(Int)= 0.00002066 Iteration 2 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 0.00005 0.00000 0.00071 0.00071 2.61082 R2 4.04624 0.00009 0.00000 -0.00267 -0.00268 4.04356 R3 2.02936 0.00005 0.00000 0.00002 0.00002 2.02938 R4 2.02989 0.00007 0.00000 0.00020 0.00020 2.03009 R5 2.61058 0.00029 0.00000 0.00003 0.00003 2.61061 R6 2.03432 -0.00010 0.00000 -0.00049 -0.00049 2.03383 R7 4.03977 -0.00022 0.00000 0.00753 0.00753 4.04730 R8 2.02939 0.00004 0.00000 0.00006 0.00006 2.02944 R9 2.03024 -0.00006 0.00000 -0.00023 -0.00023 2.03001 R10 2.61114 0.00031 0.00000 -0.00038 -0.00038 2.61076 R11 2.03022 -0.00010 0.00000 -0.00036 -0.00036 2.02986 R12 2.02946 0.00006 0.00000 0.00019 0.00019 2.02965 R13 2.60940 0.00011 0.00000 0.00129 0.00129 2.61069 R14 2.03430 -0.00009 0.00000 -0.00031 -0.00031 2.03399 R15 2.03010 0.00003 0.00000 0.00000 0.00000 2.03010 R16 2.02909 0.00011 0.00000 0.00040 0.00040 2.02949 A1 1.80530 -0.00003 0.00000 -0.00055 -0.00057 1.80473 A2 2.08752 -0.00001 0.00000 0.00100 0.00100 2.08852 A3 2.07474 0.00007 0.00000 -0.00039 -0.00038 2.07436 A4 1.76725 -0.00008 0.00000 -0.00390 -0.00389 1.76335 A5 1.59260 -0.00004 0.00000 0.00199 0.00200 1.59459 A6 2.00101 0.00002 0.00000 0.00069 0.00069 2.00170 A7 2.12403 0.00002 0.00000 -0.00075 -0.00076 2.12327 A8 2.04946 0.00009 0.00000 0.00125 0.00125 2.05071 A9 2.05023 -0.00011 0.00000 -0.00044 -0.00044 2.04979 A10 1.80523 -0.00001 0.00000 -0.00146 -0.00147 1.80376 A11 2.08776 0.00007 0.00000 0.00242 0.00242 2.09018 A12 2.07484 -0.00013 0.00000 -0.00256 -0.00255 2.07229 A13 1.76241 0.00000 0.00000 0.00127 0.00128 1.76368 A14 1.59670 0.00008 0.00000 -0.00088 -0.00089 1.59581 A15 2.00118 0.00002 0.00000 0.00057 0.00057 2.00176 A16 1.80556 0.00003 0.00000 -0.00210 -0.00212 1.80344 A17 1.59708 -0.00006 0.00000 -0.00169 -0.00169 1.59539 A18 1.76304 0.00009 0.00000 0.00212 0.00212 1.76516 A19 2.07695 -0.00013 0.00000 -0.00267 -0.00268 2.07427 A20 2.08510 0.00008 0.00000 0.00316 0.00316 2.08826 A21 2.00119 0.00001 0.00000 0.00023 0.00023 2.00142 A22 2.12382 0.00004 0.00000 0.00165 0.00164 2.12546 A23 2.04961 -0.00006 0.00000 -0.00116 -0.00115 2.04845 A24 2.04943 0.00005 0.00000 0.00014 0.00014 2.04957 A25 1.80314 -0.00003 0.00000 0.00081 0.00079 1.80393 A26 1.59886 -0.00020 0.00000 -0.00317 -0.00317 1.59569 A27 1.76081 0.00010 0.00000 0.00179 0.00180 1.76261 A28 2.07282 0.00012 0.00000 0.00276 0.00276 2.07558 A29 2.08988 -0.00005 0.00000 -0.00214 -0.00214 2.08774 A30 2.00186 0.00000 0.00000 -0.00030 -0.00030 2.00156 D1 1.12211 0.00006 0.00000 0.00877 0.00877 1.13087 D2 -1.64652 0.00007 0.00000 0.00866 0.00867 -1.63785 D3 3.06822 -0.00007 0.00000 0.00400 0.00399 3.07220 D4 0.29959 -0.00007 0.00000 0.00389 0.00389 0.30348 D5 -0.60668 0.00010 0.00000 0.00686 0.00686 -0.59982 D6 2.90789 0.00010 0.00000 0.00675 0.00676 2.91465 D7 0.01261 -0.00005 0.00000 -0.01199 -0.01199 0.00062 D8 -2.08331 -0.00011 0.00000 -0.01409 -0.01409 -2.09740 D9 2.18340 -0.00008 0.00000 -0.01328 -0.01328 2.17012 D10 -2.15916 0.00001 0.00000 -0.01121 -0.01121 -2.17037 D11 2.02811 -0.00005 0.00000 -0.01331 -0.01331 2.01480 D12 0.01164 -0.00002 0.00000 -0.01250 -0.01250 -0.00086 D13 2.10909 0.00001 0.00000 -0.01191 -0.01191 2.09718 D14 0.01316 -0.00005 0.00000 -0.01401 -0.01400 -0.00084 D15 -2.00331 -0.00002 0.00000 -0.01320 -0.01320 -2.01650 D16 -1.13403 -0.00005 0.00000 0.00168 0.00169 -1.13234 D17 -3.07417 -0.00008 0.00000 -0.00003 -0.00002 -3.07419 D18 0.59962 0.00000 0.00000 -0.00109 -0.00109 0.59853 D19 1.63443 -0.00002 0.00000 0.00213 0.00213 1.63656 D20 -0.30571 -0.00004 0.00000 0.00042 0.00042 -0.30529 D21 -2.91510 0.00003 0.00000 -0.00065 -0.00065 -2.91574 D22 0.01141 0.00000 0.00000 -0.00809 -0.00809 0.00332 D23 2.11153 -0.00015 0.00000 -0.01173 -0.01173 2.09980 D24 -2.15601 -0.00014 0.00000 -0.01163 -0.01163 -2.16763 D25 2.18136 0.00007 0.00000 -0.00547 -0.00547 2.17589 D26 -2.00170 -0.00007 0.00000 -0.00911 -0.00911 -2.01081 D27 0.01394 -0.00007 0.00000 -0.00900 -0.00900 0.00494 D28 -2.08635 0.00011 0.00000 -0.00493 -0.00492 -2.09127 D29 0.01377 -0.00004 0.00000 -0.00857 -0.00856 0.00521 D30 2.02942 -0.00003 0.00000 -0.00846 -0.00846 2.02096 D31 1.12494 -0.00001 0.00000 0.00390 0.00390 1.12883 D32 -1.64095 -0.00008 0.00000 0.00200 0.00200 -1.63895 D33 -0.61007 0.00009 0.00000 0.00807 0.00807 -0.60200 D34 2.90723 0.00002 0.00000 0.00617 0.00617 2.91340 D35 3.06484 0.00016 0.00000 0.00656 0.00656 3.07139 D36 0.29895 0.00009 0.00000 0.00466 0.00466 0.30361 D37 -1.13568 0.00006 0.00000 0.00463 0.00464 -1.13104 D38 0.59863 -0.00016 0.00000 0.00226 0.00226 0.60089 D39 -3.07338 -0.00002 0.00000 0.00285 0.00285 -3.07053 D40 1.63024 0.00011 0.00000 0.00627 0.00627 1.63652 D41 -2.91864 -0.00012 0.00000 0.00390 0.00389 -2.91474 D42 -0.30745 0.00002 0.00000 0.00448 0.00448 -0.30297 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.023244 0.001800 NO RMS Displacement 0.006741 0.001200 NO Predicted change in Energy=-7.490349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145035 -0.342049 -2.251280 2 6 0 0.101644 0.165267 -2.563051 3 6 0 1.260430 -0.526430 -2.267678 4 6 0 1.271266 -0.581521 -0.126673 5 6 0 0.113287 0.090024 0.215099 6 6 0 -1.135969 -0.400630 -0.112339 7 1 0 -2.021443 0.250158 -2.436935 8 1 0 0.182624 1.228122 -2.711764 9 1 0 0.194289 1.143714 0.419282 10 1 0 -1.292657 -1.463422 -0.114029 11 1 0 -2.010302 0.181215 0.112125 12 1 0 -1.301053 -1.403565 -2.305262 13 1 0 2.215119 -0.076733 -2.466873 14 1 0 1.249597 -1.599233 -2.322108 15 1 0 1.266298 -1.655663 -0.127868 16 1 0 2.225658 -0.137826 0.087429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381587 0.000000 3 C 2.412577 1.381476 0.000000 4 C 3.226424 2.803863 2.141740 0.000000 5 C 2.802336 2.779194 2.803593 1.381556 0.000000 6 C 2.139762 2.803198 3.225529 2.414064 1.381520 7 H 1.073903 2.128523 3.376748 4.107424 3.408226 8 H 2.107170 1.076259 2.106497 3.338060 3.141115 9 H 3.336642 3.140104 3.338531 2.105797 1.076343 10 H 2.418080 3.254907 3.469065 2.711385 2.120896 11 H 2.570637 3.408393 4.106326 3.377496 2.128039 12 H 1.074277 2.120201 2.707762 3.469702 3.253212 13 H 3.377501 2.129458 1.073936 2.573364 3.411522 14 H 2.705511 2.118799 1.074237 2.419946 3.253031 15 H 3.471165 3.256121 2.419501 1.074154 2.120020 16 H 4.107656 3.410036 2.574724 1.074043 2.128457 6 7 8 9 10 6 C 0.000000 7 H 2.571252 0.000000 8 H 3.338942 2.426903 0.000000 9 H 2.106467 3.723693 3.132206 0.000000 10 H 1.074282 2.977143 4.021081 3.048375 0.000000 11 H 1.073958 2.550017 3.725492 2.425072 1.808588 12 H 2.417031 1.808617 3.048331 4.018434 2.192066 13 H 4.108349 4.249260 2.427685 3.728691 4.445591 14 H 3.465639 3.759406 3.046998 4.019036 3.370032 15 H 2.710394 4.446705 4.020831 3.047144 2.566204 16 H 3.377797 4.955887 3.724954 2.424651 3.765147 11 12 13 14 15 11 H 0.000000 12 H 2.976293 0.000000 13 H 4.957011 3.761658 0.000000 14 H 4.440994 2.558200 1.808645 0.000000 15 H 3.764018 3.375780 2.977285 2.195029 0.000000 16 H 4.248030 4.445757 2.555053 2.982326 1.808467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071209 -1.205330 -0.177601 2 6 0 -1.389632 0.001687 0.414430 3 6 0 -1.069520 1.207246 -0.179396 4 6 0 1.072219 1.206211 -0.177226 5 6 0 1.389560 -0.001784 0.413317 6 6 0 1.068551 -1.207850 -0.179098 7 1 0 -1.277438 -2.122621 0.341353 8 1 0 -1.566299 0.003124 1.476089 9 1 0 1.565902 -0.002270 1.475116 10 1 0 1.094455 -1.283657 -1.250388 11 1 0 1.272577 -2.125356 0.340462 12 1 0 -1.097608 -1.280173 -1.248942 13 1 0 -1.275461 2.126636 0.336016 14 1 0 -1.095271 1.278025 -1.250990 15 1 0 1.099752 1.282541 -1.248311 16 1 0 1.279579 2.122668 0.343041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333322 3.7580367 2.3794352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8070871901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800397 A.U. after 11 cycles Convg = 0.2054D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046426 -0.000008816 0.000211120 2 6 0.000305222 -0.000063904 -0.000027364 3 6 -0.000315465 -0.000130064 -0.000074237 4 6 -0.000331459 -0.000065502 0.000139103 5 6 0.000356768 0.000054757 0.000041506 6 6 0.000017531 0.000052619 -0.000233176 7 1 0.000012379 0.000022486 -0.000054433 8 1 -0.000086872 0.000079305 -0.000032649 9 1 -0.000100697 0.000056009 0.000022483 10 1 0.000091519 0.000023450 0.000046625 11 1 0.000025345 -0.000035783 0.000094549 12 1 0.000012989 0.000033258 -0.000081580 13 1 -0.000103031 0.000118680 0.000018726 14 1 0.000154037 -0.000062837 0.000120820 15 1 0.000018722 -0.000099502 -0.000122137 16 1 -0.000103412 0.000025844 -0.000069355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356768 RMS 0.000125877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257786 RMS 0.000072849 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05452 0.00352 0.01331 0.02146 0.02339 Eigenvalues --- 0.02531 0.04361 0.04828 0.05252 0.05482 Eigenvalues --- 0.06329 0.06448 0.06641 0.06837 0.07339 Eigenvalues --- 0.07942 0.08159 0.08297 0.08428 0.08753 Eigenvalues --- 0.10377 0.10914 0.14997 0.15229 0.15748 Eigenvalues --- 0.17934 0.19287 0.22129 0.35456 0.36540 Eigenvalues --- 0.36571 0.36737 0.36750 0.36810 0.36943 Eigenvalues --- 0.36968 0.36985 0.39096 0.42296 0.43773 Eigenvalues --- 0.45015 0.485051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 A16 1 0.55775 -0.55108 -0.13961 0.13453 -0.12872 D42 D4 R1 D18 D33 1 -0.12663 0.12603 0.12438 -0.11648 0.11514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02508 0.12438 0.00005 -0.05452 2 R2 -0.63336 -0.55108 -0.00001 0.00352 3 R3 0.00173 -0.00121 0.00002 0.01331 4 R4 0.00144 0.00001 0.00004 0.02146 5 R5 -0.02503 -0.10421 0.00000 0.02339 6 R6 0.00000 -0.00264 0.00004 0.02531 7 R7 0.63358 0.55775 -0.00004 0.04361 8 R8 -0.00173 -0.00223 -0.00002 0.04828 9 R9 -0.00144 -0.00002 -0.00003 0.05252 10 R10 -0.02517 -0.11193 -0.00002 0.05482 11 R11 -0.00144 -0.00116 0.00006 0.06329 12 R12 -0.00173 -0.00180 -0.00015 0.06448 13 R13 0.02512 0.11399 0.00001 0.06641 14 R14 0.00000 0.00234 -0.00007 0.06837 15 R15 0.00144 -0.00147 0.00000 0.07339 16 R16 0.00173 0.00031 -0.00003 0.07942 17 A1 0.12239 0.11111 -0.00001 0.08159 18 A2 0.02769 -0.04524 -0.00001 0.08297 19 A3 -0.04007 -0.04340 0.00018 0.08428 20 A4 -0.06098 0.00630 0.00001 0.08753 21 A5 0.00817 0.08759 -0.00022 0.10377 22 A6 -0.02844 -0.01596 -0.00021 0.10914 23 A7 -0.00013 -0.05126 0.00003 0.14997 24 A8 0.00273 0.02116 0.00013 0.15229 25 A9 -0.00259 0.03055 -0.00015 0.15748 26 A10 -0.12240 -0.08833 -0.00001 0.17934 27 A11 -0.02743 0.07749 0.00002 0.19287 28 A12 0.03992 0.00088 -0.00030 0.22129 29 A13 0.06107 -0.02934 -0.00004 0.35456 30 A14 -0.00831 -0.07583 0.00005 0.36540 31 A15 0.02835 0.01824 0.00007 0.36571 32 A16 -0.12244 -0.12872 0.00003 0.36737 33 A17 -0.00808 -0.04612 -0.00002 0.36750 34 A18 0.06092 -0.01684 0.00010 0.36810 35 A19 0.03994 0.01819 0.00001 0.36943 36 A20 -0.02737 0.06003 0.00000 0.36968 37 A21 0.02835 0.02029 -0.00013 0.36985 38 A22 0.00010 0.00993 0.00006 0.39096 39 A23 -0.00276 0.00293 0.00002 0.42296 40 A24 0.00266 -0.00869 0.00014 0.43773 41 A25 0.12242 0.06707 0.00002 0.45015 42 A26 0.00798 0.11310 -0.00033 0.48505 43 A27 -0.06082 0.02007 0.000001000.00000 44 A28 -0.03994 -0.03031 0.000001000.00000 45 A29 0.02758 -0.05389 0.000001000.00000 46 A30 -0.02840 -0.01573 0.000001000.00000 47 D1 0.06181 0.07008 0.000001000.00000 48 D2 0.06233 0.06158 0.000001000.00000 49 D3 0.08516 0.13453 0.000001000.00000 50 D4 0.08567 0.12603 0.000001000.00000 51 D5 -0.00766 -0.08596 0.000001000.00000 52 D6 -0.00715 -0.09446 0.000001000.00000 53 D7 0.00019 -0.01726 0.000001000.00000 54 D8 0.01902 -0.02962 0.000001000.00000 55 D9 0.05364 -0.04158 0.000001000.00000 56 D10 -0.05348 -0.01440 0.000001000.00000 57 D11 -0.03465 -0.02676 0.000001000.00000 58 D12 -0.00002 -0.03871 0.000001000.00000 59 D13 -0.01889 -0.01869 0.000001000.00000 60 D14 -0.00006 -0.03105 0.000001000.00000 61 D15 0.03457 -0.04301 0.000001000.00000 62 D16 0.06173 0.02567 0.000001000.00000 63 D17 0.08506 0.08762 0.000001000.00000 64 D18 -0.00767 -0.11648 0.000001000.00000 65 D19 0.06229 0.03226 0.000001000.00000 66 D20 0.08563 0.09422 0.000001000.00000 67 D21 -0.00711 -0.10988 0.000001000.00000 68 D22 -0.00004 0.02739 0.000001000.00000 69 D23 0.01890 0.01167 0.000001000.00000 70 D24 0.05352 0.01986 0.000001000.00000 71 D25 -0.05347 0.06514 0.000001000.00000 72 D26 -0.03453 0.04943 0.000001000.00000 73 D27 0.00009 0.05761 0.000001000.00000 74 D28 -0.01889 0.06300 0.000001000.00000 75 D29 0.00005 0.04728 0.000001000.00000 76 D30 0.03467 0.05547 0.000001000.00000 77 D31 -0.06170 -0.01042 0.000001000.00000 78 D32 -0.06226 -0.02104 0.000001000.00000 79 D33 0.00776 0.11514 0.000001000.00000 80 D34 0.00721 0.10453 0.000001000.00000 81 D35 -0.08499 -0.09333 0.000001000.00000 82 D36 -0.08554 -0.10395 0.000001000.00000 83 D37 -0.06175 -0.09317 0.000001000.00000 84 D38 0.00779 0.07147 0.000001000.00000 85 D39 -0.08500 -0.13961 0.000001000.00000 86 D40 -0.06230 -0.08018 0.000001000.00000 87 D41 0.00724 0.08446 0.000001000.00000 88 D42 -0.08555 -0.12663 0.000001000.00000 RFO step: Lambda0=5.439199386D-08 Lambda=-3.07128115D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094308 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00008 0.00000 -0.00045 -0.00045 2.61037 R2 4.04356 -0.00002 0.00000 0.00035 0.00035 4.04392 R3 2.02938 0.00001 0.00000 0.00003 0.00003 2.02941 R4 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R5 2.61061 -0.00021 0.00000 -0.00020 -0.00020 2.61041 R6 2.03383 0.00008 0.00000 0.00022 0.00022 2.03405 R7 4.04730 -0.00006 0.00000 -0.00157 -0.00157 4.04574 R8 2.02944 -0.00005 0.00000 -0.00012 -0.00012 2.02933 R9 2.03001 0.00006 0.00000 0.00015 0.00015 2.03016 R10 2.61076 -0.00026 0.00000 -0.00032 -0.00032 2.61045 R11 2.02986 0.00010 0.00000 0.00026 0.00026 2.03012 R12 2.02965 -0.00010 0.00000 -0.00024 -0.00024 2.02941 R13 2.61069 -0.00011 0.00000 -0.00043 -0.00043 2.61026 R14 2.03399 0.00005 0.00000 0.00012 0.00012 2.03411 R15 2.03010 -0.00004 0.00000 -0.00010 -0.00010 2.03000 R16 2.02949 -0.00002 0.00000 -0.00004 -0.00004 2.02944 A1 1.80473 0.00002 0.00000 -0.00006 -0.00006 1.80467 A2 2.08852 -0.00001 0.00000 -0.00011 -0.00011 2.08841 A3 2.07436 -0.00004 0.00000 -0.00036 -0.00036 2.07400 A4 1.76335 0.00004 0.00000 0.00055 0.00055 1.76391 A5 1.59459 0.00002 0.00000 0.00046 0.00046 1.59505 A6 2.00170 0.00001 0.00000 -0.00002 -0.00002 2.00169 A7 2.12327 -0.00013 0.00000 -0.00036 -0.00036 2.12291 A8 2.05071 -0.00002 0.00000 -0.00039 -0.00039 2.05032 A9 2.04979 0.00015 0.00000 0.00066 0.00066 2.05045 A10 1.80376 0.00004 0.00000 0.00046 0.00046 1.80422 A11 2.09018 -0.00010 0.00000 -0.00120 -0.00120 2.08898 A12 2.07229 0.00013 0.00000 0.00144 0.00144 2.07373 A13 1.76368 0.00000 0.00000 -0.00005 -0.00005 1.76363 A14 1.59581 -0.00011 0.00000 -0.00095 -0.00095 1.59486 A15 2.00176 0.00001 0.00000 0.00008 0.00008 2.00184 A16 1.80344 0.00009 0.00000 0.00058 0.00058 1.80402 A17 1.59539 -0.00011 0.00000 -0.00085 -0.00085 1.59453 A18 1.76516 -0.00005 0.00000 -0.00055 -0.00055 1.76461 A19 2.07427 0.00010 0.00000 0.00068 0.00068 2.07496 A20 2.08826 -0.00009 0.00000 -0.00057 -0.00057 2.08769 A21 2.00142 0.00003 0.00000 0.00032 0.00032 2.00174 A22 2.12546 -0.00017 0.00000 -0.00083 -0.00083 2.12463 A23 2.04845 0.00018 0.00000 0.00097 0.00097 2.04943 A24 2.04957 -0.00002 0.00000 -0.00019 -0.00019 2.04939 A25 1.80393 0.00006 0.00000 0.00038 0.00038 1.80431 A26 1.59569 -0.00001 0.00000 -0.00019 -0.00019 1.59551 A27 1.76261 0.00006 0.00000 0.00107 0.00107 1.76368 A28 2.07558 -0.00005 0.00000 -0.00055 -0.00055 2.07503 A29 2.08774 -0.00003 0.00000 -0.00021 -0.00021 2.08753 A30 2.00156 0.00003 0.00000 0.00011 0.00011 2.00167 D1 1.13087 -0.00003 0.00000 -0.00009 -0.00009 1.13078 D2 -1.63785 -0.00004 0.00000 0.00004 0.00004 -1.63781 D3 3.07220 0.00003 0.00000 0.00051 0.00051 3.07271 D4 0.30348 0.00003 0.00000 0.00064 0.00064 0.30412 D5 -0.59982 -0.00006 0.00000 -0.00049 -0.00049 -0.60030 D6 2.91465 -0.00007 0.00000 -0.00036 -0.00036 2.91429 D7 0.00062 0.00001 0.00000 -0.00070 -0.00070 -0.00008 D8 -2.09740 0.00006 0.00000 -0.00014 -0.00014 -2.09753 D9 2.17012 0.00003 0.00000 -0.00033 -0.00033 2.16979 D10 -2.17037 0.00000 0.00000 -0.00079 -0.00079 -2.17116 D11 2.01480 0.00004 0.00000 -0.00023 -0.00023 2.01457 D12 -0.00086 0.00001 0.00000 -0.00042 -0.00042 -0.00129 D13 2.09718 -0.00002 0.00000 -0.00095 -0.00095 2.09623 D14 -0.00084 0.00002 0.00000 -0.00038 -0.00038 -0.00123 D15 -2.01650 -0.00001 0.00000 -0.00058 -0.00058 -2.01709 D16 -1.13234 0.00002 0.00000 0.00075 0.00075 -1.13159 D17 -3.07419 0.00004 0.00000 0.00106 0.00106 -3.07314 D18 0.59853 -0.00004 0.00000 0.00037 0.00037 0.59891 D19 1.63656 0.00000 0.00000 0.00041 0.00041 1.63698 D20 -0.30529 0.00001 0.00000 0.00072 0.00072 -0.30457 D21 -2.91574 -0.00006 0.00000 0.00003 0.00003 -2.91571 D22 0.00332 -0.00002 0.00000 -0.00115 -0.00115 0.00217 D23 2.09980 0.00007 0.00000 -0.00059 -0.00059 2.09922 D24 -2.16763 0.00006 0.00000 -0.00052 -0.00052 -2.16815 D25 2.17589 -0.00012 0.00000 -0.00231 -0.00231 2.17359 D26 -2.01081 -0.00003 0.00000 -0.00174 -0.00174 -2.01255 D27 0.00494 -0.00003 0.00000 -0.00167 -0.00167 0.00327 D28 -2.09127 -0.00013 0.00000 -0.00245 -0.00245 -2.09372 D29 0.00521 -0.00004 0.00000 -0.00189 -0.00189 0.00332 D30 2.02096 -0.00005 0.00000 -0.00182 -0.00182 2.01914 D31 1.12883 -0.00001 0.00000 0.00017 0.00017 1.12900 D32 -1.63895 0.00001 0.00000 0.00033 0.00033 -1.63862 D33 -0.60200 0.00003 0.00000 0.00061 0.00061 -0.60139 D34 2.91340 0.00006 0.00000 0.00077 0.00077 2.91417 D35 3.07139 -0.00006 0.00000 -0.00038 -0.00038 3.07101 D36 0.30361 -0.00003 0.00000 -0.00022 -0.00022 0.30338 D37 -1.13104 0.00003 0.00000 0.00086 0.00086 -1.13018 D38 0.60089 0.00004 0.00000 0.00068 0.00068 0.60156 D39 -3.07053 -0.00007 0.00000 -0.00064 -0.00064 -3.07117 D40 1.63652 0.00004 0.00000 0.00093 0.00093 1.63745 D41 -2.91474 0.00005 0.00000 0.00075 0.00075 -2.91399 D42 -0.30297 -0.00006 0.00000 -0.00056 -0.00056 -0.30353 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003197 0.001800 NO RMS Displacement 0.000943 0.001200 YES Predicted change in Energy=-1.508440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144760 -0.342332 -2.251389 2 6 0 0.101576 0.165105 -2.563285 3 6 0 1.260188 -0.526396 -2.267273 4 6 0 1.270565 -0.582135 -0.127112 5 6 0 0.113495 0.090263 0.215385 6 6 0 -1.135658 -0.399891 -0.112234 7 1 0 -2.021314 0.249417 -2.437911 8 1 0 0.181873 1.228075 -2.712386 9 1 0 0.194521 1.143917 0.420074 10 1 0 -1.292183 -1.462654 -0.113614 11 1 0 -2.009753 0.181938 0.113084 12 1 0 -1.300208 -1.403893 -2.305357 13 1 0 2.214292 -0.075408 -2.466026 14 1 0 1.250929 -1.599325 -2.321034 15 1 0 1.265125 -1.656411 -0.129560 16 1 0 2.225064 -0.138843 0.086715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381349 0.000000 3 C 2.412034 1.381368 0.000000 4 C 3.225500 2.803540 2.140912 0.000000 5 C 2.802734 2.779703 2.803349 1.381389 0.000000 6 C 2.139948 2.803144 3.224945 2.413160 1.381292 7 H 1.073920 2.128259 3.376278 4.107035 3.409211 8 H 2.106811 1.076376 2.106907 3.338525 3.141836 9 H 3.337563 3.141201 3.338776 2.106309 1.076406 10 H 2.418044 3.254696 3.468346 2.709828 2.120311 11 H 2.571731 3.408950 4.106135 3.376683 2.127687 12 H 1.074238 2.119736 2.706858 3.468272 3.253490 13 H 3.376470 2.128586 1.073875 2.572530 3.410390 14 H 2.706328 2.119649 1.074315 2.418336 3.252981 15 H 3.469368 3.254963 2.418011 1.074293 2.120404 16 H 4.106562 3.409412 2.573411 1.073917 2.127856 6 7 8 9 10 6 C 0.000000 7 H 2.571917 0.000000 8 H 3.338704 2.426343 0.000000 9 H 2.106199 3.725337 3.133616 0.000000 10 H 1.074228 2.977444 4.020755 3.047839 0.000000 11 H 1.073935 2.551913 3.725708 2.424556 1.808585 12 H 2.417619 1.808591 3.047867 4.019145 2.192545 13 H 4.107041 4.248136 2.427033 3.727707 4.444509 14 H 3.466011 3.760197 3.047988 4.019334 3.370282 15 H 2.709779 4.445374 4.020533 3.047971 2.564687 16 H 3.376711 4.955422 3.725327 2.424810 3.763460 11 12 13 14 15 11 H 0.000000 12 H 2.977779 0.000000 13 H 4.955864 3.760638 0.000000 14 H 4.441832 2.558660 1.808704 0.000000 15 H 3.763407 3.373247 2.976502 2.192263 0.000000 16 H 4.247031 4.444086 2.553552 2.979798 1.808665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070906 -1.205341 -0.178050 2 6 0 -1.389815 0.001057 0.414426 3 6 0 -1.069566 1.206692 -0.178922 4 6 0 1.071346 1.206009 -0.177704 5 6 0 1.389887 -0.001192 0.413423 6 6 0 1.069041 -1.207149 -0.178769 7 1 0 -1.277605 -2.122946 0.340198 8 1 0 -1.566753 0.001466 1.476159 9 1 0 1.566861 -0.001871 1.475181 10 1 0 1.095158 -1.282507 -1.250033 11 1 0 1.274307 -2.124487 0.340551 12 1 0 -1.097385 -1.279341 -1.249409 13 1 0 -1.275367 2.125189 0.338009 14 1 0 -1.094786 1.279318 -1.250482 15 1 0 1.097475 1.282179 -1.248975 16 1 0 1.278180 2.122542 0.342379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354051 3.7579333 2.3800264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8298590663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801973 A.U. after 10 cycles Convg = 0.2839D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182674 -0.000038286 0.000124965 2 6 0.000201043 -0.000007042 0.000007006 3 6 -0.000038765 -0.000031008 -0.000022933 4 6 -0.000076326 -0.000057704 0.000055345 5 6 0.000239999 0.000110487 -0.000008818 6 6 -0.000198905 -0.000020667 -0.000128280 7 1 -0.000001740 0.000011722 -0.000001879 8 1 0.000011154 -0.000023079 -0.000021156 9 1 0.000005263 -0.000012346 0.000014418 10 1 0.000030948 -0.000016175 0.000001845 11 1 -0.000027654 -0.000035716 0.000021401 12 1 -0.000026764 -0.000004352 -0.000017721 13 1 0.000008757 0.000048418 -0.000001658 14 1 0.000049420 0.000049245 -0.000001714 15 1 -0.000022376 0.000042547 0.000004309 16 1 0.000028623 -0.000016044 -0.000025130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239999 RMS 0.000072204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216046 RMS 0.000036712 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05337 0.00005 0.01254 0.01912 0.02348 Eigenvalues --- 0.02403 0.04306 0.04780 0.05235 0.05463 Eigenvalues --- 0.06330 0.06453 0.06663 0.06791 0.07340 Eigenvalues --- 0.07953 0.08145 0.08295 0.08381 0.08778 Eigenvalues --- 0.10240 0.10900 0.14987 0.15255 0.15733 Eigenvalues --- 0.17947 0.19285 0.22414 0.35468 0.36546 Eigenvalues --- 0.36576 0.36740 0.36751 0.36843 0.36944 Eigenvalues --- 0.36968 0.37015 0.39128 0.42300 0.43801 Eigenvalues --- 0.45050 0.491271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.54511 -0.54362 -0.14719 0.14328 -0.14201 D33 D42 A16 R1 D34 1 -0.13404 0.12745 0.12587 -0.12193 -0.12144 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02508 -0.12193 -0.00009 -0.05337 2 R2 -0.63336 0.54511 -0.00005 0.00005 3 R3 0.00173 0.00122 0.00006 0.01254 4 R4 0.00144 -0.00021 -0.00004 0.01912 5 R5 -0.02504 0.10167 -0.00001 0.02348 6 R6 0.00000 0.00229 -0.00003 0.02403 7 R7 0.63353 -0.54362 -0.00002 0.04306 8 R8 -0.00173 0.00172 -0.00001 0.04780 9 R9 -0.00144 0.00055 0.00000 0.05235 10 R10 -0.02515 0.11020 -0.00002 0.05463 11 R11 -0.00144 0.00175 0.00000 0.06330 12 R12 -0.00173 0.00156 -0.00001 0.06453 13 R13 0.02512 -0.11380 -0.00001 0.06663 14 R14 0.00000 -0.00190 -0.00002 0.06791 15 R15 0.00144 0.00160 0.00001 0.07340 16 R16 0.00173 -0.00038 0.00001 0.07953 17 A1 0.12241 -0.10657 0.00002 0.08145 18 A2 0.02758 0.04525 0.00001 0.08295 19 A3 -0.04005 0.04653 -0.00001 0.08381 20 A4 -0.06100 -0.01132 0.00002 0.08778 21 A5 0.00820 -0.09625 -0.00002 0.10240 22 A6 -0.02843 0.01749 -0.00001 0.10900 23 A7 -0.00008 0.04556 0.00001 0.14987 24 A8 0.00270 -0.01507 -0.00001 0.15255 25 A9 -0.00262 -0.02992 -0.00001 0.15733 26 A10 -0.12240 0.08380 -0.00004 0.17947 27 A11 -0.02747 -0.06183 0.00001 0.19285 28 A12 0.03991 -0.01935 0.00003 0.22414 29 A13 0.06102 0.02974 0.00002 0.35468 30 A14 -0.00823 0.08650 -0.00001 0.36546 31 A15 0.02838 -0.01931 0.00000 0.36576 32 A16 -0.12246 0.12587 -0.00001 0.36740 33 A17 -0.00805 0.05193 0.00000 0.36751 34 A18 0.06091 0.02673 -0.00002 0.36843 35 A19 0.03990 -0.01923 0.00000 0.36944 36 A20 -0.02742 -0.06071 0.00001 0.36968 37 A21 0.02837 -0.02490 0.00001 0.37015 38 A22 0.00008 -0.00686 -0.00003 0.39128 39 A23 -0.00274 -0.00694 0.00001 0.42300 40 A24 0.00267 0.00898 -0.00021 0.43801 41 A25 0.12245 -0.07167 0.00010 0.45050 42 A26 0.00802 -0.10696 0.00019 0.49127 43 A27 -0.06086 -0.03725 0.000001000.00000 44 A28 -0.03999 0.03682 0.000001000.00000 45 A29 0.02751 0.05463 0.000001000.00000 46 A30 -0.02841 0.01709 0.000001000.00000 47 D1 0.06183 -0.07969 0.000001000.00000 48 D2 0.06235 -0.07451 0.000001000.00000 49 D3 0.08514 -0.14719 0.000001000.00000 50 D4 0.08566 -0.14201 0.000001000.00000 51 D5 -0.00765 0.08285 0.000001000.00000 52 D6 -0.00713 0.08803 0.000001000.00000 53 D7 0.00007 0.04822 0.000001000.00000 54 D8 0.01896 0.05281 0.000001000.00000 55 D9 0.05361 0.06417 0.000001000.00000 56 D10 -0.05354 0.04572 0.000001000.00000 57 D11 -0.03466 0.05031 0.000001000.00000 58 D12 -0.00001 0.06168 0.000001000.00000 59 D13 -0.01892 0.05111 0.000001000.00000 60 D14 -0.00004 0.05569 0.000001000.00000 61 D15 0.03461 0.06706 0.000001000.00000 62 D16 0.06181 -0.04699 0.000001000.00000 63 D17 0.08506 -0.11358 0.000001000.00000 64 D18 -0.00771 0.09929 0.000001000.00000 65 D19 0.06238 -0.04915 0.000001000.00000 66 D20 0.08563 -0.11573 0.000001000.00000 67 D21 -0.00714 0.09713 0.000001000.00000 68 D22 -0.00001 0.01231 0.000001000.00000 69 D23 0.01895 0.02810 0.000001000.00000 70 D24 0.05352 0.01764 0.000001000.00000 71 D25 -0.05347 -0.00984 0.000001000.00000 72 D26 -0.03451 0.00595 0.000001000.00000 73 D27 0.00007 -0.00452 0.000001000.00000 74 D28 -0.01892 -0.00639 0.000001000.00000 75 D29 0.00004 0.00940 0.000001000.00000 76 D30 0.03462 -0.00106 0.000001000.00000 77 D31 -0.06176 -0.00349 0.000001000.00000 78 D32 -0.06232 0.00910 0.000001000.00000 79 D33 0.00778 -0.13404 0.000001000.00000 80 D34 0.00722 -0.12144 0.000001000.00000 81 D35 -0.08501 0.08930 0.000001000.00000 82 D36 -0.08557 0.10189 0.000001000.00000 83 D37 -0.06175 0.07260 0.000001000.00000 84 D38 0.00775 -0.08524 0.000001000.00000 85 D39 -0.08503 0.14328 0.000001000.00000 86 D40 -0.06230 0.05677 0.000001000.00000 87 D41 0.00721 -0.10108 0.000001000.00000 88 D42 -0.08557 0.12745 0.000001000.00000 RFO step: Lambda0=1.625986163D-07 Lambda=-3.67433375D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08160960 RMS(Int)= 0.00311019 Iteration 2 RMS(Cart)= 0.00385928 RMS(Int)= 0.00084254 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00084253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00021 0.00000 0.00639 0.00621 2.61658 R2 4.04392 -0.00007 0.00000 0.02538 0.02568 4.06960 R3 2.02941 0.00001 0.00000 0.00110 0.00110 2.03051 R4 2.03002 0.00001 0.00000 0.00135 0.00135 2.03136 R5 2.61041 -0.00004 0.00000 0.01136 0.01132 2.62173 R6 2.03405 -0.00002 0.00000 -0.00165 -0.00165 2.03240 R7 4.04574 0.00000 0.00000 -0.04219 -0.04245 4.00329 R8 2.02933 0.00003 0.00000 0.00499 0.00499 2.03432 R9 2.03016 -0.00005 0.00000 -0.00686 -0.00686 2.02330 R10 2.61045 -0.00004 0.00000 0.00634 0.00620 2.61665 R11 2.03012 -0.00004 0.00000 -0.00533 -0.00533 2.02479 R12 2.02941 0.00001 0.00000 0.00184 0.00184 2.03125 R13 2.61026 0.00022 0.00000 0.01339 0.01369 2.62395 R14 2.03411 -0.00001 0.00000 -0.00183 -0.00183 2.03228 R15 2.03000 0.00001 0.00000 0.00091 0.00091 2.03091 R16 2.02944 0.00001 0.00000 0.00161 0.00161 2.03105 A1 1.80467 -0.00002 0.00000 -0.01816 -0.02017 1.78450 A2 2.08841 0.00001 0.00000 0.00648 0.00699 2.09540 A3 2.07400 -0.00001 0.00000 0.00295 0.00280 2.07680 A4 1.76391 0.00001 0.00000 -0.00098 0.00018 1.76409 A5 1.59505 0.00001 0.00000 0.00577 0.00612 1.60117 A6 2.00169 -0.00001 0.00000 -0.00233 -0.00250 1.99918 A7 2.12291 0.00005 0.00000 0.03883 0.03679 2.15970 A8 2.05032 -0.00001 0.00000 -0.01637 -0.01542 2.03490 A9 2.05045 -0.00003 0.00000 -0.02216 -0.02128 2.02916 A10 1.80422 -0.00002 0.00000 0.00990 0.00638 1.81060 A11 2.08898 0.00000 0.00000 -0.03238 -0.03190 2.05708 A12 2.07373 0.00001 0.00000 0.02755 0.02776 2.10149 A13 1.76363 0.00001 0.00000 0.02071 0.02242 1.78605 A14 1.59486 0.00000 0.00000 -0.00065 0.00015 1.59501 A15 2.00184 0.00000 0.00000 -0.00921 -0.00954 1.99229 A16 1.80402 0.00001 0.00000 0.01006 0.00654 1.81056 A17 1.59453 0.00000 0.00000 0.01133 0.01256 1.60709 A18 1.76461 -0.00002 0.00000 -0.01297 -0.01158 1.75303 A19 2.07496 0.00001 0.00000 -0.01926 -0.01912 2.05583 A20 2.08769 0.00000 0.00000 0.01659 0.01726 2.10496 A21 2.00174 0.00000 0.00000 -0.00270 -0.00293 1.99881 A22 2.12463 0.00001 0.00000 -0.00754 -0.00856 2.11607 A23 2.04943 -0.00001 0.00000 0.00765 0.00767 2.05710 A24 2.04939 0.00000 0.00000 0.01080 0.01110 2.06049 A25 1.80431 -0.00001 0.00000 0.01116 0.00918 1.81349 A26 1.59551 0.00000 0.00000 -0.04821 -0.04825 1.54725 A27 1.76368 0.00002 0.00000 0.04191 0.04282 1.80651 A28 2.07503 -0.00001 0.00000 -0.00765 -0.00740 2.06763 A29 2.08753 0.00001 0.00000 0.00758 0.00685 2.09438 A30 2.00167 0.00000 0.00000 -0.00434 -0.00376 1.99791 D1 1.13078 0.00000 0.00000 0.02556 0.02457 1.15535 D2 -1.63781 0.00000 0.00000 0.02987 0.02950 -1.60832 D3 3.07271 0.00000 0.00000 0.01465 0.01388 3.08659 D4 0.30412 0.00000 0.00000 0.01896 0.01880 0.32292 D5 -0.60030 -0.00001 0.00000 0.02856 0.02844 -0.57187 D6 2.91429 -0.00001 0.00000 0.03286 0.03336 2.94765 D7 -0.00008 0.00001 0.00000 -0.09700 -0.09668 -0.09676 D8 -2.09753 0.00002 0.00000 -0.07694 -0.07677 -2.17431 D9 2.16979 0.00003 0.00000 -0.06654 -0.06570 2.10410 D10 -2.17116 0.00000 0.00000 -0.09647 -0.09650 -2.26766 D11 2.01457 0.00002 0.00000 -0.07641 -0.07660 1.93797 D12 -0.00129 0.00002 0.00000 -0.06600 -0.06552 -0.06681 D13 2.09623 0.00001 0.00000 -0.09527 -0.09536 2.00087 D14 -0.00123 0.00002 0.00000 -0.07521 -0.07546 -0.07668 D15 -2.01709 0.00002 0.00000 -0.06481 -0.06438 -2.08147 D16 -1.13159 0.00000 0.00000 0.08395 0.08454 -1.04705 D17 -3.07314 0.00000 0.00000 0.06661 0.06768 -3.00545 D18 0.59891 0.00000 0.00000 0.09815 0.09810 0.69701 D19 1.63698 0.00001 0.00000 0.08082 0.08077 1.71775 D20 -0.30457 0.00001 0.00000 0.06349 0.06391 -0.24065 D21 -2.91571 0.00001 0.00000 0.09502 0.09433 -2.82138 D22 0.00217 -0.00002 0.00000 -0.15061 -0.15059 -0.14842 D23 2.09922 -0.00001 0.00000 -0.16573 -0.16571 1.93351 D24 -2.16815 -0.00002 0.00000 -0.16746 -0.16732 -2.33547 D25 2.17359 -0.00003 0.00000 -0.17363 -0.17371 1.99988 D26 -2.01255 -0.00002 0.00000 -0.18875 -0.18882 -2.20137 D27 0.00327 -0.00002 0.00000 -0.19048 -0.19044 -0.18717 D28 -2.09372 -0.00003 0.00000 -0.18075 -0.18070 -2.27442 D29 0.00332 -0.00002 0.00000 -0.19587 -0.19581 -0.19249 D30 2.01914 -0.00003 0.00000 -0.19760 -0.19743 1.82171 D31 1.12900 0.00002 0.00000 0.06007 0.05951 1.18851 D32 -1.63862 0.00000 0.00000 0.02483 0.02492 -1.61371 D33 -0.60139 0.00000 0.00000 0.04694 0.04719 -0.55420 D34 2.91417 -0.00001 0.00000 0.01170 0.01260 2.92677 D35 3.07101 -0.00001 0.00000 0.05889 0.05803 3.12903 D36 0.30338 -0.00002 0.00000 0.02365 0.02344 0.32682 D37 -1.13018 0.00000 0.00000 0.06291 0.06427 -1.06592 D38 0.60156 -0.00001 0.00000 0.00973 0.01017 0.61173 D39 -3.07117 -0.00002 0.00000 -0.00069 0.00020 -3.07097 D40 1.63745 0.00001 0.00000 0.09751 0.09821 1.73566 D41 -2.91399 0.00000 0.00000 0.04433 0.04411 -2.86988 D42 -0.30353 -0.00001 0.00000 0.03391 0.03414 -0.26939 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.291186 0.001800 NO RMS Displacement 0.081395 0.001200 NO Predicted change in Energy=-1.199201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151973 -0.400548 -2.254347 2 6 0 0.085757 0.135156 -2.567814 3 6 0 1.291400 -0.477537 -2.258302 4 6 0 1.249006 -0.633234 -0.146009 5 6 0 0.132635 0.101820 0.215552 6 6 0 -1.148109 -0.330516 -0.101950 7 1 0 -2.048192 0.148740 -2.477120 8 1 0 0.121510 1.196209 -2.739830 9 1 0 0.270961 1.141239 0.454383 10 1 0 -1.349457 -1.386156 -0.092554 11 1 0 -1.996716 0.286685 0.130625 12 1 0 -1.271896 -1.468786 -2.252037 13 1 0 2.197006 0.078681 -2.429738 14 1 0 1.402452 -1.537562 -2.360209 15 1 0 1.153056 -1.699593 -0.187544 16 1 0 2.236313 -0.283170 0.094971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384635 0.000000 3 C 2.444588 1.387359 0.000000 4 C 3.203736 2.794407 2.118447 0.000000 5 C 2.828955 2.783960 2.792551 1.384671 0.000000 6 C 2.153539 2.796383 3.259244 2.416555 1.388534 7 H 1.074502 2.135918 3.404847 4.113037 3.465356 8 H 2.099306 1.075500 2.098079 3.368384 3.151522 9 H 3.426232 3.190639 3.319697 2.113243 1.075437 10 H 2.384066 3.240547 3.534145 2.705875 2.122640 11 H 2.621825 3.411924 4.135543 3.384891 2.139047 12 H 1.074950 2.124986 2.748290 3.389461 3.244765 13 H 3.387636 2.116513 1.076518 2.573120 3.355551 14 H 2.798052 2.138872 1.070687 2.396672 3.306744 15 H 3.357431 3.189219 2.408443 1.071472 2.109226 16 H 4.124748 3.448233 2.543331 1.074891 2.142013 6 7 8 9 10 6 C 0.000000 7 H 2.584815 0.000000 8 H 3.301701 2.423596 0.000000 9 H 2.118803 3.867459 3.198180 0.000000 10 H 1.074712 2.920667 3.980003 3.051659 0.000000 11 H 1.074785 2.611898 3.681525 2.444880 1.807526 12 H 2.435951 1.808228 3.046591 4.064153 2.162455 13 H 4.095831 4.246040 2.377542 3.627235 4.492837 14 H 3.614147 3.842425 3.042766 4.046996 3.569061 15 H 2.679003 4.348158 3.995487 3.043105 2.523854 16 H 3.390476 5.015893 3.833673 2.453717 3.756260 11 12 13 14 15 11 H 0.000000 12 H 3.046985 0.000000 13 H 4.917929 3.802566 0.000000 14 H 4.592001 2.677418 1.802329 0.000000 15 H 3.737325 3.193085 3.046231 2.192926 0.000000 16 H 4.271363 4.384251 2.550812 2.880405 1.805412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002050 -1.267741 -0.224794 2 6 0 -1.385898 -0.092396 0.398456 3 6 0 -1.132115 1.170945 -0.115673 4 6 0 0.981251 1.248248 -0.240282 5 6 0 1.391464 0.098570 0.413384 6 6 0 1.146231 -1.159676 -0.120194 7 1 0 -1.184542 -2.213688 0.251060 8 1 0 -1.572344 -0.147068 1.456260 9 1 0 1.610208 0.168616 1.464008 10 1 0 1.178834 -1.278590 -1.187809 11 1 0 1.415143 -2.040244 0.434286 12 1 0 -0.980605 -1.304970 -1.298885 13 1 0 -1.357113 2.021236 0.505029 14 1 0 -1.226847 1.357771 -1.165670 15 1 0 0.957645 1.232514 -1.311378 16 1 0 1.166324 2.216730 0.187716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4948592 3.7636878 2.3681297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3928228007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601746178 A.U. after 13 cycles Convg = 0.3259D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008719757 0.000574959 -0.004443905 2 6 -0.006659894 -0.000053511 -0.000955016 3 6 -0.000757026 0.002274903 0.002995224 4 6 -0.000316972 0.002167248 -0.003455937 5 6 -0.008287730 -0.002519996 0.001152307 6 6 0.008885663 -0.000940540 0.004674825 7 1 0.001124706 0.000737275 0.000524946 8 1 -0.000596785 0.001299928 0.000655921 9 1 -0.000231704 0.000644372 -0.001035817 10 1 0.000009631 0.000679642 0.000645731 11 1 0.001024859 0.000690462 -0.001518067 12 1 0.000259931 0.000430270 0.000334530 13 1 -0.000668415 -0.001635544 -0.000243589 14 1 -0.001753774 -0.002777107 0.000035285 15 1 0.000602831 -0.002567270 0.000409207 16 1 -0.001355080 0.000994907 0.000224354 ------------------------------------------------------------------- Cartesian Forces: Max 0.008885663 RMS 0.002835955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009896998 RMS 0.001789211 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05348 0.00321 0.01299 0.01926 0.02346 Eigenvalues --- 0.02399 0.04229 0.04749 0.05256 0.05424 Eigenvalues --- 0.06323 0.06471 0.06676 0.06798 0.07350 Eigenvalues --- 0.07918 0.08146 0.08302 0.08354 0.08857 Eigenvalues --- 0.10267 0.10906 0.15091 0.15377 0.15808 Eigenvalues --- 0.17926 0.19434 0.22463 0.35469 0.36547 Eigenvalues --- 0.36576 0.36740 0.36751 0.36846 0.36944 Eigenvalues --- 0.36968 0.37018 0.39134 0.42244 0.43913 Eigenvalues --- 0.45094 0.492701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D4 1 0.54735 -0.54631 -0.14453 0.14388 0.13790 D42 A16 D33 R1 D34 1 -0.13388 -0.12623 0.12446 0.12313 0.11699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03273 0.12313 -0.00396 -0.05348 2 R2 -0.53950 -0.54631 0.00197 0.00321 3 R3 0.00141 -0.00115 -0.00155 0.01299 4 R4 0.00117 0.00013 -0.00146 0.01926 5 R5 -0.00515 -0.10212 0.00082 0.02346 6 R6 -0.00001 -0.00235 0.00127 0.02399 7 R7 0.52567 0.54735 -0.00111 0.04229 8 R8 -0.00144 -0.00212 0.00059 0.04749 9 R9 -0.00122 -0.00015 -0.00097 0.05256 10 R10 -0.02978 -0.11061 0.00068 0.05424 11 R11 -0.00122 -0.00159 0.00045 0.06323 12 R12 -0.00145 -0.00163 -0.00010 0.06471 13 R13 0.00308 0.11253 0.00010 0.06676 14 R14 -0.00001 0.00212 0.00074 0.06798 15 R15 0.00117 -0.00149 -0.00074 0.07350 16 R16 0.00141 0.00034 0.00015 0.07918 17 A1 0.13190 0.10880 0.00131 0.08146 18 A2 -0.08262 -0.04612 -0.00004 0.08302 19 A3 0.00028 -0.04436 0.00023 0.08354 20 A4 -0.04902 0.01332 -0.00035 0.08857 21 A5 0.00085 0.09364 0.00051 0.10267 22 A6 0.04202 -0.01648 0.00120 0.10906 23 A7 -0.06846 -0.04561 0.00036 0.15091 24 A8 0.04578 0.01508 -0.00083 0.15377 25 A9 0.02410 0.03007 0.00180 0.15808 26 A10 -0.06901 -0.08353 0.00003 0.17926 27 A11 0.12011 0.06612 -0.00022 0.19434 28 A12 -0.05282 0.01867 -0.00588 0.22463 29 A13 0.00306 -0.03503 -0.00088 0.35469 30 A14 -0.00273 -0.08356 0.00074 0.36547 31 A15 -0.03598 0.02257 0.00028 0.36576 32 A16 -0.13154 -0.12623 0.00043 0.36740 33 A17 -0.00512 -0.05549 0.00000 0.36751 34 A18 0.05097 -0.02338 0.00148 0.36846 35 A19 0.00472 0.02165 0.00007 0.36944 36 A20 0.07817 0.05970 -0.00072 0.36968 37 A21 -0.04002 0.02575 -0.00146 0.37018 38 A22 0.07016 0.00407 0.00201 0.39134 39 A23 -0.04504 0.00778 -0.00055 0.42244 40 A24 -0.02754 -0.00907 0.00700 0.43913 41 A25 0.06997 0.06660 -0.00264 0.45094 42 A26 0.00953 0.11481 -0.01192 0.49270 43 A27 -0.00786 0.03243 0.000001000.00000 44 A28 0.05548 -0.03702 0.000001000.00000 45 A29 -0.12022 -0.05379 0.000001000.00000 46 A30 0.03618 -0.01771 0.000001000.00000 47 D1 0.06525 0.07193 0.000001000.00000 48 D2 0.05395 0.06595 0.000001000.00000 49 D3 0.05965 0.14388 0.000001000.00000 50 D4 0.04835 0.13790 0.000001000.00000 51 D5 -0.01435 -0.09005 0.000001000.00000 52 D6 -0.02565 -0.09603 0.000001000.00000 53 D7 -0.07668 -0.03762 0.000001000.00000 54 D8 -0.14447 -0.03764 0.000001000.00000 55 D9 -0.18355 -0.05127 0.000001000.00000 56 D10 -0.01774 -0.03444 0.000001000.00000 57 D11 -0.08553 -0.03446 0.000001000.00000 58 D12 -0.12461 -0.04808 0.000001000.00000 59 D13 -0.05488 -0.04085 0.000001000.00000 60 D14 -0.12267 -0.04087 0.000001000.00000 61 D15 -0.16175 -0.05449 0.000001000.00000 62 D16 0.03345 0.03208 0.000001000.00000 63 D17 0.01834 0.09942 0.000001000.00000 64 D18 -0.03246 -0.11594 0.000001000.00000 65 D19 0.04908 0.03515 0.000001000.00000 66 D20 0.03396 0.10249 0.000001000.00000 67 D21 -0.01684 -0.11286 0.000001000.00000 68 D22 0.08255 0.01862 0.000001000.00000 69 D23 0.06243 0.00200 0.000001000.00000 70 D24 0.02680 0.01312 0.000001000.00000 71 D25 0.18843 0.04182 0.000001000.00000 72 D26 0.16831 0.02520 0.000001000.00000 73 D27 0.13268 0.03632 0.000001000.00000 74 D28 0.15101 0.03946 0.000001000.00000 75 D29 0.13089 0.02283 0.000001000.00000 76 D30 0.09526 0.03396 0.000001000.00000 77 D31 -0.07107 -0.00656 0.000001000.00000 78 D32 -0.05695 -0.01403 0.000001000.00000 79 D33 0.00931 0.12446 0.000001000.00000 80 D34 0.02343 0.11699 0.000001000.00000 81 D35 -0.06427 -0.09875 0.000001000.00000 82 D36 -0.05015 -0.10622 0.000001000.00000 83 D37 -0.03700 -0.08223 0.000001000.00000 84 D38 0.03128 0.07977 0.000001000.00000 85 D39 -0.01455 -0.14453 0.000001000.00000 86 D40 -0.05439 -0.07158 0.000001000.00000 87 D41 0.01390 0.09042 0.000001000.00000 88 D42 -0.03193 -0.13388 0.000001000.00000 RFO step: Lambda0=2.911344829D-04 Lambda=-1.85434694D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05147883 RMS(Int)= 0.00134629 Iteration 2 RMS(Cart)= 0.00163676 RMS(Int)= 0.00034542 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00034542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61658 -0.00958 0.00000 -0.00746 -0.00756 2.60902 R2 4.06960 0.00245 0.00000 -0.02515 -0.02497 4.04463 R3 2.03051 -0.00067 0.00000 -0.00140 -0.00140 2.02912 R4 2.03136 -0.00046 0.00000 -0.00125 -0.00125 2.03011 R5 2.62173 -0.00121 0.00000 -0.01093 -0.01094 2.61079 R6 2.03240 0.00116 0.00000 0.00186 0.00186 2.03427 R7 4.00329 -0.00139 0.00000 0.03980 0.03962 4.04291 R8 2.03432 -0.00137 0.00000 -0.00453 -0.00453 2.02980 R9 2.02330 0.00256 0.00000 0.00640 0.00640 2.02970 R10 2.61665 -0.00107 0.00000 -0.00795 -0.00803 2.60862 R11 2.02479 0.00249 0.00000 0.00547 0.00547 2.03026 R12 2.03125 -0.00087 0.00000 -0.00200 -0.00200 2.02925 R13 2.62395 -0.00990 0.00000 -0.01250 -0.01232 2.61163 R14 2.03228 0.00036 0.00000 0.00149 0.00149 2.03378 R15 2.03091 -0.00066 0.00000 -0.00131 -0.00131 2.02961 R16 2.03105 -0.00074 0.00000 -0.00161 -0.00161 2.02944 A1 1.78450 0.00132 0.00000 0.01731 0.01655 1.80106 A2 2.09540 -0.00093 0.00000 -0.00677 -0.00653 2.08886 A3 2.07680 0.00036 0.00000 -0.00298 -0.00313 2.07367 A4 1.76409 -0.00065 0.00000 -0.00440 -0.00397 1.76011 A5 1.60117 -0.00063 0.00000 0.00069 0.00088 1.60205 A6 1.99918 0.00057 0.00000 0.00290 0.00281 2.00200 A7 2.15970 -0.00419 0.00000 -0.03240 -0.03325 2.12645 A8 2.03490 0.00149 0.00000 0.01336 0.01374 2.04864 A9 2.02916 0.00243 0.00000 0.01871 0.01911 2.04827 A10 1.81060 0.00109 0.00000 -0.00285 -0.00428 1.80633 A11 2.05708 -0.00022 0.00000 0.02272 0.02293 2.08001 A12 2.10149 -0.00044 0.00000 -0.02071 -0.02064 2.08085 A13 1.78605 -0.00050 0.00000 -0.01568 -0.01495 1.77111 A14 1.59501 -0.00015 0.00000 -0.00322 -0.00299 1.59202 A15 1.99229 0.00040 0.00000 0.00844 0.00829 2.00058 A16 1.81056 0.00063 0.00000 -0.00495 -0.00643 1.80414 A17 1.60709 0.00044 0.00000 -0.00841 -0.00786 1.59923 A18 1.75303 -0.00034 0.00000 0.00585 0.00639 1.75942 A19 2.05583 -0.00037 0.00000 0.01238 0.01244 2.06828 A20 2.10496 -0.00020 0.00000 -0.01132 -0.01105 2.09390 A21 1.99881 0.00020 0.00000 0.00346 0.00336 2.00216 A22 2.11607 -0.00297 0.00000 0.00268 0.00234 2.11842 A23 2.05710 0.00157 0.00000 -0.00364 -0.00374 2.05336 A24 2.06049 0.00114 0.00000 -0.00669 -0.00664 2.05384 A25 1.81349 0.00036 0.00000 -0.00399 -0.00467 1.80882 A26 1.54725 0.00082 0.00000 0.03819 0.03805 1.58531 A27 1.80651 -0.00140 0.00000 -0.03150 -0.03128 1.77523 A28 2.06763 0.00005 0.00000 0.00674 0.00677 2.07440 A29 2.09438 -0.00015 0.00000 -0.00871 -0.00915 2.08523 A30 1.99791 0.00026 0.00000 0.00301 0.00340 2.00132 D1 1.15535 -0.00004 0.00000 -0.00625 -0.00656 1.14879 D2 -1.60832 0.00019 0.00000 -0.00996 -0.01003 -1.61834 D3 3.08659 -0.00034 0.00000 -0.00263 -0.00291 3.08368 D4 0.32292 -0.00012 0.00000 -0.00634 -0.00638 0.31655 D5 -0.57187 -0.00019 0.00000 -0.01646 -0.01647 -0.58834 D6 2.94765 0.00004 0.00000 -0.02017 -0.01994 2.92771 D7 -0.09676 -0.00017 0.00000 0.05317 0.05333 -0.04342 D8 -2.17431 -0.00049 0.00000 0.03631 0.03631 -2.13800 D9 2.10410 -0.00084 0.00000 0.02621 0.02661 2.13070 D10 -2.26766 0.00060 0.00000 0.05565 0.05568 -2.21199 D11 1.93797 0.00028 0.00000 0.03879 0.03865 1.97662 D12 -0.06681 -0.00007 0.00000 0.02868 0.02895 -0.03786 D13 2.00087 0.00024 0.00000 0.05307 0.05309 2.05396 D14 -0.07668 -0.00007 0.00000 0.03621 0.03606 -0.04062 D15 -2.08147 -0.00043 0.00000 0.02610 0.02636 -2.05510 D16 -1.04705 -0.00041 0.00000 -0.05711 -0.05676 -1.10381 D17 -3.00545 -0.00042 0.00000 -0.04684 -0.04638 -3.05183 D18 0.69701 -0.00005 0.00000 -0.07010 -0.07007 0.62694 D19 1.71775 -0.00081 0.00000 -0.05442 -0.05435 1.66340 D20 -0.24065 -0.00082 0.00000 -0.04414 -0.04396 -0.28462 D21 -2.82138 -0.00045 0.00000 -0.06740 -0.06766 -2.88904 D22 -0.14842 0.00074 0.00000 0.09592 0.09592 -0.05250 D23 1.93351 0.00060 0.00000 0.10545 0.10545 2.03896 D24 -2.33547 0.00085 0.00000 0.10788 0.10794 -2.22753 D25 1.99988 0.00074 0.00000 0.11318 0.11314 2.11302 D26 -2.20137 0.00059 0.00000 0.12271 0.12267 -2.07870 D27 -0.18717 0.00085 0.00000 0.12514 0.12516 -0.06201 D28 -2.27442 0.00105 0.00000 0.11905 0.11908 -2.15534 D29 -0.19249 0.00090 0.00000 0.12858 0.12861 -0.06388 D30 1.82171 0.00116 0.00000 0.13101 0.13110 1.95281 D31 1.18851 0.00021 0.00000 -0.03498 -0.03516 1.15335 D32 -1.61371 0.00084 0.00000 -0.00827 -0.00820 -1.62190 D33 -0.55420 -0.00054 0.00000 -0.02641 -0.02628 -0.58048 D34 2.92677 0.00008 0.00000 0.00030 0.00068 2.92745 D35 3.12903 0.00015 0.00000 -0.03678 -0.03711 3.09192 D36 0.32682 0.00077 0.00000 -0.01006 -0.01015 0.31667 D37 -1.06592 -0.00065 0.00000 -0.04250 -0.04194 -1.10786 D38 0.61173 0.00054 0.00000 0.00229 0.00252 0.61425 D39 -3.07097 0.00094 0.00000 0.00538 0.00566 -3.06530 D40 1.73566 -0.00119 0.00000 -0.06868 -0.06836 1.66730 D41 -2.86988 -0.00001 0.00000 -0.02390 -0.02391 -2.89378 D42 -0.26939 0.00040 0.00000 -0.02081 -0.02076 -0.29015 Item Value Threshold Converged? Maximum Force 0.009897 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.201641 0.001800 NO RMS Displacement 0.051542 0.001200 NO Predicted change in Energy=-9.419242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141370 -0.366239 -2.250111 2 6 0 0.095235 0.160840 -2.564982 3 6 0 1.268514 -0.505415 -2.267903 4 6 0 1.259913 -0.602870 -0.130727 5 6 0 0.120242 0.094613 0.216019 6 6 0 -1.137966 -0.375185 -0.109805 7 1 0 -2.028873 0.204716 -2.448385 8 1 0 0.155556 1.224708 -2.717851 9 1 0 0.222414 1.144929 0.427359 10 1 0 -1.314695 -1.434505 -0.098368 11 1 0 -2.000118 0.225465 0.112097 12 1 0 -1.274997 -1.431514 -2.287918 13 1 0 2.208200 -0.020267 -2.455944 14 1 0 1.295749 -1.576755 -2.339469 15 1 0 1.218351 -1.676274 -0.149267 16 1 0 2.227597 -0.194820 0.093332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380632 0.000000 3 C 2.413965 1.381570 0.000000 4 C 3.211532 2.804518 2.139414 0.000000 5 C 2.808176 2.781902 2.801506 1.380422 0.000000 6 C 2.140328 2.799286 3.235042 2.408755 1.382013 7 H 1.073762 2.127758 3.377814 4.103638 3.424890 8 H 2.105210 1.076487 2.105815 3.354527 3.144194 9 H 3.363389 3.152573 3.329025 2.107764 1.076228 10 H 2.408575 3.258406 3.499009 2.705784 2.120398 11 H 2.582168 3.400210 4.108838 3.372374 2.126934 12 H 1.074290 2.118937 2.706938 3.430144 3.247377 13 H 3.373675 2.123514 1.074122 2.577849 3.392956 14 H 2.722660 2.123988 1.074073 2.414183 3.271974 15 H 3.420237 3.236055 2.421166 1.074368 2.115495 16 H 4.107438 3.426382 2.567438 1.073834 2.130673 6 7 8 9 10 6 C 0.000000 7 H 2.568844 0.000000 8 H 3.321861 2.425846 0.000000 9 H 2.109485 3.771234 3.146932 0.000000 10 H 1.074021 2.952910 4.011825 3.048372 0.000000 11 H 1.073931 2.560728 3.695135 2.425789 1.808204 12 H 2.424620 1.808681 3.047432 4.031505 2.189912 13 H 4.102092 4.243049 2.414934 3.689779 4.468671 14 H 3.512569 3.773408 3.048181 4.026780 3.443427 15 H 2.691954 4.400969 4.017817 3.046896 2.545067 16 H 3.376508 4.973680 3.769769 2.434597 3.757845 11 12 13 14 15 11 H 0.000000 12 H 3.005237 0.000000 13 H 4.936108 3.761983 0.000000 14 H 4.485634 2.575361 1.807980 0.000000 15 H 3.747461 3.294012 3.007144 2.193827 0.000000 16 H 4.248596 4.412247 2.555318 2.949001 1.808905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040117 -1.225364 -0.199452 2 6 0 -1.389866 -0.038199 0.412480 3 6 0 -1.099677 1.187461 -0.155220 4 6 0 1.038949 1.222373 -0.201633 5 6 0 1.390972 0.038683 0.415234 6 6 0 1.099406 -1.185203 -0.156650 7 1 0 -1.234712 -2.157169 0.297375 8 1 0 -1.567930 -0.062044 1.473870 9 1 0 1.576487 0.063738 1.475057 10 1 0 1.138166 -1.280141 -1.225765 11 1 0 1.323660 -2.086923 0.381810 12 1 0 -1.051248 -1.277708 -1.272408 13 1 0 -1.316163 2.083966 0.395370 14 1 0 -1.147414 1.295379 -1.222790 15 1 0 1.045544 1.262759 -1.275221 16 1 0 1.235612 2.159637 0.284144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398449 3.7554608 2.3806387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8496840517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602706331 A.U. after 12 cycles Convg = 0.8912D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321812 0.000335776 -0.000297227 2 6 -0.000050924 0.000244048 0.000019652 3 6 0.000621386 0.000134415 -0.000057244 4 6 0.000739295 -0.000160020 -0.000058656 5 6 -0.000617919 -0.000271867 0.000133784 6 6 0.000002307 0.000006426 0.000188057 7 1 -0.000129053 0.000089424 0.000102485 8 1 -0.000081864 -0.000021687 0.000165711 9 1 -0.000019998 0.000030381 -0.000216130 10 1 0.000013606 -0.000076805 0.000073975 11 1 -0.000217327 -0.000055022 -0.000297345 12 1 -0.000058053 -0.000023934 0.000105828 13 1 0.000243224 -0.000430366 -0.000007579 14 1 -0.000432454 -0.000053934 0.000255772 15 1 0.000383251 -0.000028081 -0.000006155 16 1 -0.000073664 0.000281246 -0.000104928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739295 RMS 0.000245183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707025 RMS 0.000176792 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05321 0.00298 0.01222 0.01899 0.02353 Eigenvalues --- 0.02392 0.04298 0.04759 0.05245 0.05459 Eigenvalues --- 0.06328 0.06465 0.06667 0.06795 0.07351 Eigenvalues --- 0.07949 0.08155 0.08307 0.08367 0.08790 Eigenvalues --- 0.10251 0.10907 0.15000 0.15273 0.15752 Eigenvalues --- 0.17940 0.19301 0.22539 0.35470 0.36548 Eigenvalues --- 0.36576 0.36740 0.36750 0.36847 0.36944 Eigenvalues --- 0.36968 0.37019 0.39134 0.42302 0.43838 Eigenvalues --- 0.45054 0.493631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.54696 -0.54601 0.14322 -0.14207 0.13757 D42 A16 D33 R1 D34 1 -0.13272 -0.12906 0.12587 0.12321 0.11988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03219 0.12321 -0.00006 -0.05321 2 R2 -0.58930 -0.54601 0.00080 0.00298 3 R3 0.00159 -0.00052 -0.00031 0.01222 4 R4 0.00132 0.00031 0.00019 0.01899 5 R5 -0.01187 -0.09998 0.00009 0.02353 6 R6 0.00000 -0.00258 0.00018 0.02392 7 R7 0.58750 0.54696 0.00012 0.04298 8 R8 -0.00160 -0.00204 -0.00003 0.04759 9 R9 -0.00133 0.00005 -0.00013 0.05245 10 R10 -0.03179 -0.10792 0.00010 0.05459 11 R11 -0.00133 -0.00166 0.00004 0.06328 12 R12 -0.00160 -0.00145 -0.00009 0.06465 13 R13 0.01148 0.11352 0.00011 0.06667 14 R14 0.00000 0.00189 0.00008 0.06795 15 R15 0.00132 -0.00114 0.00020 0.07351 16 R16 0.00159 0.00076 0.00011 0.07949 17 A1 0.13014 0.10805 -0.00024 0.08155 18 A2 -0.03312 -0.04448 -0.00016 0.08307 19 A3 -0.05723 -0.04665 0.00006 0.08367 20 A4 -0.05321 0.01270 -0.00018 0.08790 21 A5 0.01056 0.09312 -0.00006 0.10251 22 A6 0.04476 -0.01796 0.00016 0.10907 23 A7 -0.03878 -0.04470 -0.00003 0.15000 24 A8 0.02710 0.01411 0.00025 0.15273 25 A9 0.01305 0.03014 0.00023 0.15752 26 A10 -0.09674 -0.08488 -0.00011 0.17940 27 A11 0.05434 0.06715 -0.00011 0.19301 28 A12 -0.04922 0.01692 0.00063 0.22539 29 A13 0.03423 -0.03448 0.00002 0.35470 30 A14 -0.00066 -0.08679 -0.00002 0.36548 31 A15 0.02750 0.02070 -0.00006 0.36576 32 A16 -0.13004 -0.12906 -0.00002 0.36740 33 A17 -0.01133 -0.05370 0.00005 0.36750 34 A18 0.05379 -0.02481 0.00000 0.36847 35 A19 0.05774 0.02169 -0.00002 0.36944 36 A20 0.03227 0.06020 0.00013 0.36968 37 A21 -0.04447 0.02456 0.00009 0.37019 38 A22 0.03879 0.01108 0.00002 0.39134 39 A23 -0.02683 0.00421 0.00006 0.42302 40 A24 -0.01346 -0.01246 0.00046 0.43838 41 A25 0.09673 0.06677 -0.00020 0.45054 42 A26 0.00181 0.11587 0.00091 0.49363 43 A27 -0.03490 0.02849 0.000001000.00000 44 A28 0.04956 -0.03683 0.000001000.00000 45 A29 -0.05485 -0.05255 0.000001000.00000 46 A30 -0.02727 -0.01780 0.000001000.00000 47 D1 0.06502 0.07271 0.000001000.00000 48 D2 0.05748 0.06705 0.000001000.00000 49 D3 0.07441 0.14322 0.000001000.00000 50 D4 0.06687 0.13757 0.000001000.00000 51 D5 -0.00634 -0.08704 0.000001000.00000 52 D6 -0.01389 -0.09269 0.000001000.00000 53 D7 -0.04244 -0.03200 0.000001000.00000 54 D8 -0.10973 -0.03758 0.000001000.00000 55 D9 -0.07813 -0.04995 0.000001000.00000 56 D10 -0.03494 -0.03066 0.000001000.00000 57 D11 -0.10223 -0.03624 0.000001000.00000 58 D12 -0.07063 -0.04861 0.000001000.00000 59 D13 -0.07655 -0.03501 0.000001000.00000 60 D14 -0.14383 -0.04059 0.000001000.00000 61 D15 -0.11224 -0.05296 0.000001000.00000 62 D16 0.04996 0.03344 0.000001000.00000 63 D17 0.04871 0.10311 0.000001000.00000 64 D18 -0.02580 -0.11587 0.000001000.00000 65 D19 0.06036 0.03584 0.000001000.00000 66 D20 0.05911 0.10551 0.000001000.00000 67 D21 -0.01540 -0.11347 0.000001000.00000 68 D22 0.04275 0.01646 0.000001000.00000 69 D23 0.07762 0.00165 0.000001000.00000 70 D24 0.03608 0.01170 0.000001000.00000 71 D25 0.07805 0.04143 0.000001000.00000 72 D26 0.11293 0.02661 0.000001000.00000 73 D27 0.07138 0.03666 0.000001000.00000 74 D28 0.11026 0.03817 0.000001000.00000 75 D29 0.14513 0.02335 0.000001000.00000 76 D30 0.10359 0.03340 0.000001000.00000 77 D31 -0.06550 -0.00667 0.000001000.00000 78 D32 -0.05758 -0.01265 0.000001000.00000 79 D33 0.00551 0.12587 0.000001000.00000 80 D34 0.01343 0.11988 0.000001000.00000 81 D35 -0.07520 -0.10052 0.000001000.00000 82 D36 -0.06729 -0.10651 0.000001000.00000 83 D37 -0.05040 -0.08499 0.000001000.00000 84 D38 0.02557 0.08026 0.000001000.00000 85 D39 -0.04838 -0.14207 0.000001000.00000 86 D40 -0.06101 -0.07564 0.000001000.00000 87 D41 0.01496 0.08960 0.000001000.00000 88 D42 -0.05899 -0.13272 0.000001000.00000 RFO step: Lambda0=6.502628771D-08 Lambda=-2.18844330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03179063 RMS(Int)= 0.00042779 Iteration 2 RMS(Cart)= 0.00055009 RMS(Int)= 0.00012553 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60902 0.00027 0.00000 0.00211 0.00213 2.61114 R2 4.04463 -0.00012 0.00000 -0.00001 0.00001 4.04465 R3 2.02912 0.00014 0.00000 0.00080 0.00080 2.02991 R4 2.03011 0.00003 0.00000 0.00001 0.00001 2.03012 R5 2.61079 0.00065 0.00000 0.00163 0.00161 2.61240 R6 2.03427 -0.00005 0.00000 -0.00050 -0.00050 2.03377 R7 4.04291 -0.00017 0.00000 -0.00028 -0.00030 4.04260 R8 2.02980 0.00002 0.00000 -0.00034 -0.00034 2.02945 R9 2.02970 0.00003 0.00000 0.00039 0.00039 2.03009 R10 2.60862 0.00071 0.00000 0.00375 0.00376 2.61238 R11 2.03026 0.00001 0.00000 -0.00022 -0.00022 2.03004 R12 2.02925 0.00002 0.00000 0.00022 0.00022 2.02947 R13 2.61163 0.00020 0.00000 -0.00056 -0.00057 2.61105 R14 2.03378 -0.00001 0.00000 0.00027 0.00027 2.03404 R15 2.02961 0.00007 0.00000 0.00068 0.00068 2.03029 R16 2.02944 0.00008 0.00000 0.00032 0.00032 2.02975 A1 1.80106 -0.00006 0.00000 0.00324 0.00292 1.80398 A2 2.08886 0.00011 0.00000 0.00202 0.00205 2.09092 A3 2.07367 -0.00002 0.00000 -0.00077 -0.00073 2.07294 A4 1.76011 -0.00003 0.00000 0.00296 0.00316 1.76328 A5 1.60205 -0.00008 0.00000 -0.00805 -0.00803 1.59401 A6 2.00200 -0.00001 0.00000 -0.00068 -0.00069 2.00130 A7 2.12645 0.00029 0.00000 -0.00164 -0.00187 2.12458 A8 2.04864 -0.00018 0.00000 0.00051 0.00062 2.04927 A9 2.04827 -0.00010 0.00000 0.00176 0.00183 2.05011 A10 1.80633 -0.00004 0.00000 -0.00145 -0.00197 1.80436 A11 2.08001 0.00011 0.00000 0.00998 0.01008 2.09009 A12 2.08085 -0.00001 0.00000 -0.00710 -0.00709 2.07376 A13 1.77111 -0.00006 0.00000 -0.00789 -0.00767 1.76343 A14 1.59202 -0.00008 0.00000 0.00139 0.00155 1.59358 A15 2.00058 -0.00001 0.00000 0.00076 0.00071 2.00129 A16 1.80414 -0.00021 0.00000 -0.00053 -0.00100 1.80314 A17 1.59923 0.00009 0.00000 -0.00427 -0.00414 1.59508 A18 1.75942 -0.00002 0.00000 0.00412 0.00435 1.76376 A19 2.06828 0.00000 0.00000 0.00742 0.00747 2.07575 A20 2.09390 0.00012 0.00000 -0.00570 -0.00564 2.08826 A21 2.00216 -0.00005 0.00000 -0.00116 -0.00119 2.00097 A22 2.11842 0.00045 0.00000 0.00947 0.00925 2.12767 A23 2.05336 -0.00020 0.00000 -0.00551 -0.00544 2.04792 A24 2.05384 -0.00026 0.00000 -0.00666 -0.00658 2.04727 A25 1.80882 -0.00014 0.00000 -0.00549 -0.00587 1.80295 A26 1.58531 0.00021 0.00000 0.01216 0.01224 1.59754 A27 1.77523 -0.00027 0.00000 -0.01514 -0.01494 1.76029 A28 2.07440 -0.00001 0.00000 0.00101 0.00103 2.07542 A29 2.08523 0.00017 0.00000 0.00353 0.00350 2.08873 A30 2.00132 -0.00007 0.00000 0.00016 0.00018 2.00150 D1 1.14879 -0.00007 0.00000 -0.01850 -0.01871 1.13008 D2 -1.61834 -0.00007 0.00000 -0.02077 -0.02087 -1.63922 D3 3.08368 -0.00009 0.00000 -0.01161 -0.01175 3.07193 D4 0.31655 -0.00009 0.00000 -0.01388 -0.01392 0.30263 D5 -0.58834 0.00007 0.00000 -0.01062 -0.01067 -0.59900 D6 2.92771 0.00007 0.00000 -0.01289 -0.01283 2.91488 D7 -0.04342 0.00011 0.00000 0.04411 0.04406 0.00064 D8 -2.13800 0.00008 0.00000 0.04041 0.04041 -2.09759 D9 2.13070 0.00013 0.00000 0.03910 0.03916 2.16986 D10 -2.21199 0.00002 0.00000 0.03939 0.03932 -2.17266 D11 1.97662 -0.00001 0.00000 0.03569 0.03568 2.01230 D12 -0.03786 0.00004 0.00000 0.03439 0.03443 -0.00344 D13 2.05396 0.00006 0.00000 0.04154 0.04147 2.09543 D14 -0.04062 0.00002 0.00000 0.03784 0.03782 -0.00280 D15 -2.05510 0.00008 0.00000 0.03654 0.03657 -2.01853 D16 -1.10381 -0.00007 0.00000 -0.02887 -0.02880 -1.13261 D17 -3.05183 -0.00003 0.00000 -0.02284 -0.02270 -3.07453 D18 0.62694 -0.00020 0.00000 -0.03046 -0.03048 0.59645 D19 1.66340 -0.00009 0.00000 -0.02685 -0.02688 1.63652 D20 -0.28462 -0.00004 0.00000 -0.02082 -0.02078 -0.30540 D21 -2.88904 -0.00021 0.00000 -0.02844 -0.02856 -2.91760 D22 -0.05250 0.00022 0.00000 0.05663 0.05659 0.00409 D23 2.03896 0.00021 0.00000 0.06303 0.06301 2.10197 D24 -2.22753 0.00017 0.00000 0.06138 0.06138 -2.16616 D25 2.11302 0.00030 0.00000 0.06370 0.06367 2.17669 D26 -2.07870 0.00029 0.00000 0.07011 0.07009 -2.00861 D27 -0.06201 0.00026 0.00000 0.06846 0.06846 0.00645 D28 -2.15534 0.00026 0.00000 0.06386 0.06385 -2.09149 D29 -0.06388 0.00026 0.00000 0.07027 0.07027 0.00639 D30 1.95281 0.00022 0.00000 0.06862 0.06863 2.02145 D31 1.15335 -0.00002 0.00000 -0.02457 -0.02470 1.12865 D32 -1.62190 0.00007 0.00000 -0.01478 -0.01481 -1.63671 D33 -0.58048 0.00001 0.00000 -0.02165 -0.02165 -0.60213 D34 2.92745 0.00010 0.00000 -0.01186 -0.01176 2.91569 D35 3.09192 -0.00013 0.00000 -0.02252 -0.02267 3.06925 D36 0.31667 -0.00004 0.00000 -0.01273 -0.01278 0.30389 D37 -1.10786 -0.00016 0.00000 -0.02318 -0.02303 -1.13088 D38 0.61425 0.00001 0.00000 -0.01166 -0.01164 0.60260 D39 -3.06530 0.00019 0.00000 -0.00210 -0.00195 -3.06725 D40 1.66730 -0.00024 0.00000 -0.03273 -0.03269 1.63461 D41 -2.89378 -0.00007 0.00000 -0.02122 -0.02130 -2.91509 D42 -0.29015 0.00011 0.00000 -0.01166 -0.01161 -0.30176 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.108755 0.001800 NO RMS Displacement 0.031803 0.001200 NO Predicted change in Energy=-1.171762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146024 -0.340689 -2.251580 2 6 0 0.101647 0.165493 -2.561983 3 6 0 1.261196 -0.526611 -2.266127 4 6 0 1.272483 -0.582498 -0.127633 5 6 0 0.113187 0.088386 0.214440 6 6 0 -1.137088 -0.400799 -0.112108 7 1 0 -2.023323 0.250824 -2.436863 8 1 0 0.182241 1.228359 -2.710579 9 1 0 0.193479 1.142522 0.416732 10 1 0 -1.295234 -1.463478 -0.112558 11 1 0 -2.011102 0.182561 0.110328 12 1 0 -1.301424 -1.402307 -2.305706 13 1 0 2.215865 -0.076755 -2.465086 14 1 0 1.251523 -1.599563 -2.318595 15 1 0 1.269942 -1.656746 -0.129597 16 1 0 2.226385 -0.137270 0.084992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381758 0.000000 3 C 2.414433 1.382422 0.000000 4 C 3.227816 2.802928 2.139254 0.000000 5 C 2.801958 2.777518 2.801671 1.382413 0.000000 6 C 2.140334 2.803041 3.226049 2.416462 1.381710 7 H 1.074184 2.130361 3.379589 4.109660 3.408881 8 H 2.106390 1.076225 2.107510 3.337580 3.140071 9 H 3.333777 3.136202 3.335230 2.106247 1.076370 10 H 2.420399 3.256457 3.471443 2.714687 2.121052 11 H 2.569194 3.406648 4.105898 3.379922 2.128923 12 H 1.074296 2.119501 2.708401 3.470027 3.251835 13 H 3.378985 2.130255 1.073940 2.570882 3.410042 14 H 2.708780 2.120584 1.074279 2.415611 3.249808 15 H 3.474436 3.256067 2.417033 1.074253 2.121775 16 H 4.107808 3.407734 2.571174 1.073949 2.129150 6 7 8 9 10 6 C 0.000000 7 H 2.571869 0.000000 8 H 3.338688 2.427964 0.000000 9 H 2.105212 3.721873 3.128509 0.000000 10 H 1.074382 2.978479 4.022267 3.047565 0.000000 11 H 1.074098 2.548135 3.723166 2.423961 1.808753 12 H 2.417002 1.808640 3.047226 4.015291 2.194010 13 H 4.108990 4.251919 2.428829 3.725796 4.448057 14 H 3.465701 3.763315 3.048632 4.015035 3.372106 15 H 2.715051 4.450606 4.020994 3.048467 2.572503 16 H 3.379533 4.956852 3.722725 2.425000 3.768243 11 12 13 14 15 11 H 0.000000 12 H 2.975344 0.000000 13 H 4.956536 3.762155 0.000000 14 H 4.440761 2.560590 1.808414 0.000000 15 H 3.769067 3.378183 2.974165 2.189823 0.000000 16 H 4.249615 4.445357 2.550818 2.977565 1.808215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073751 -1.204323 -0.177642 2 6 0 -1.388985 0.004025 0.413778 3 6 0 -1.065693 1.210096 -0.179489 4 6 0 1.073555 1.205630 -0.176522 5 6 0 1.388520 -0.004532 0.412860 6 6 0 1.066573 -1.210820 -0.179036 7 1 0 -1.281686 -2.122349 0.339912 8 1 0 -1.566341 0.004833 1.475289 9 1 0 1.562147 -0.006639 1.475132 10 1 0 1.094377 -1.287574 -1.250312 11 1 0 1.266440 -2.128759 0.341665 12 1 0 -1.099612 -1.277918 -1.249102 13 1 0 -1.270094 2.129553 0.336424 14 1 0 -1.088525 1.282647 -1.251072 15 1 0 1.101294 1.284919 -1.247485 16 1 0 1.280692 2.120830 0.345847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273111 3.7623790 2.3791643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7844018264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602792935 A.U. after 12 cycles Convg = 0.8504D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643566 -0.000376084 -0.000046102 2 6 0.000093889 -0.000247801 -0.000225357 3 6 -0.000895858 0.000102495 0.000282033 4 6 -0.000946218 0.000090369 -0.000198152 5 6 0.000144036 0.000007782 0.000101076 6 6 0.000580378 -0.000121208 0.000088175 7 1 0.000370285 0.000068155 -0.000052880 8 1 0.000119223 0.000103487 -0.000051166 9 1 0.000085701 0.000056820 0.000070924 10 1 0.000064393 0.000073234 -0.000124011 11 1 0.000227398 -0.000049125 0.000222541 12 1 -0.000090974 0.000012699 -0.000012675 13 1 -0.000153303 0.000167100 -0.000064917 14 1 -0.000008996 0.000029088 -0.000230836 15 1 -0.000126472 -0.000002326 0.000124618 16 1 -0.000107048 0.000085315 0.000116730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946218 RMS 0.000266264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001060686 RMS 0.000246491 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05679 -0.00194 0.00388 0.01759 0.02090 Eigenvalues --- 0.02398 0.04237 0.04668 0.05223 0.05425 Eigenvalues --- 0.06332 0.06415 0.06654 0.06798 0.07527 Eigenvalues --- 0.07669 0.08286 0.08359 0.08555 0.08920 Eigenvalues --- 0.10469 0.10946 0.14913 0.14987 0.15934 Eigenvalues --- 0.17976 0.19274 0.23577 0.35471 0.36548 Eigenvalues --- 0.36590 0.36742 0.36746 0.36853 0.36944 Eigenvalues --- 0.37019 0.37046 0.39142 0.42318 0.43812 Eigenvalues --- 0.45066 0.511661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D42 D4 1 0.56485 -0.54162 -0.18820 -0.14546 0.13385 D3 D33 R1 D36 R13 1 0.13325 0.13259 0.12932 -0.12300 0.12113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02505 0.12932 -0.00012 -0.05679 2 R2 -0.63368 -0.54162 0.00006 -0.00194 3 R3 0.00173 0.00149 -0.00009 0.00388 4 R4 0.00144 -0.00201 -0.00008 0.01759 5 R5 -0.02501 -0.09505 0.00000 0.02090 6 R6 0.00000 -0.00338 0.00005 0.02398 7 R7 0.63347 0.56485 -0.00006 0.04237 8 R8 -0.00173 -0.00122 -0.00001 0.04668 9 R9 -0.00144 0.00082 0.00004 0.05223 10 R10 -0.02517 -0.10342 -0.00007 0.05425 11 R11 -0.00144 -0.00177 0.00002 0.06332 12 R12 -0.00173 -0.00041 0.00007 0.06415 13 R13 0.02513 0.12113 -0.00003 0.06654 14 R14 0.00000 -0.00095 -0.00003 0.06798 15 R15 0.00144 -0.00271 -0.00011 0.07527 16 R16 0.00173 0.00211 0.00015 0.07669 17 A1 0.12235 0.10405 0.00003 0.08286 18 A2 0.02754 -0.06111 0.00007 0.08359 19 A3 -0.03984 -0.03429 -0.00025 0.08555 20 A4 -0.06106 0.01984 0.00022 0.08920 21 A5 0.00822 0.09942 -0.00023 0.10469 22 A6 -0.02838 -0.01705 -0.00006 0.10946 23 A7 -0.00014 -0.02670 0.00022 0.14913 24 A8 0.00275 0.00387 0.00004 0.14987 25 A9 -0.00262 0.02105 0.00002 0.15934 26 A10 -0.12240 -0.09479 0.00014 0.17976 27 A11 -0.02757 0.06213 0.00011 0.19274 28 A12 0.03984 0.01810 -0.00107 0.23577 29 A13 0.06100 -0.03488 -0.00004 0.35471 30 A14 -0.00811 -0.06903 0.00002 0.36548 31 A15 0.02844 0.01999 0.00012 0.36590 32 A16 -0.12238 -0.11981 -0.00004 0.36742 33 A17 -0.00788 -0.06575 -0.00002 0.36746 34 A18 0.06076 -0.01269 0.00001 0.36853 35 A19 0.03997 0.01328 0.00002 0.36944 36 A20 -0.02763 0.06233 0.00003 0.37019 37 A21 0.02840 0.02519 -0.00029 0.37046 38 A22 0.00017 0.00613 -0.00002 0.39142 39 A23 -0.00287 0.01103 -0.00009 0.42318 40 A24 0.00271 -0.00362 -0.00046 0.43812 41 A25 0.12239 0.07601 0.00005 0.45066 42 A26 0.00791 0.08695 -0.00188 0.51166 43 A27 -0.06073 0.05962 0.000001000.00000 44 A28 -0.04001 -0.04717 0.000001000.00000 45 A29 0.02771 -0.04680 0.000001000.00000 46 A30 -0.02829 -0.01844 0.000001000.00000 47 D1 0.06163 0.06414 0.000001000.00000 48 D2 0.06217 0.06474 0.000001000.00000 49 D3 0.08511 0.13325 0.000001000.00000 50 D4 0.08565 0.13385 0.000001000.00000 51 D5 -0.00773 -0.10442 0.000001000.00000 52 D6 -0.00718 -0.10383 0.000001000.00000 53 D7 0.00024 -0.01194 0.000001000.00000 54 D8 0.01897 -0.00078 0.000001000.00000 55 D9 0.05355 -0.00867 0.000001000.00000 56 D10 -0.05327 0.00548 0.000001000.00000 57 D11 -0.03454 0.01663 0.000001000.00000 58 D12 0.00004 0.00874 0.000001000.00000 59 D13 -0.01879 -0.00195 0.000001000.00000 60 D14 -0.00006 0.00921 0.000001000.00000 61 D15 0.03452 0.00132 0.000001000.00000 62 D16 0.06162 0.03874 0.000001000.00000 63 D17 0.08513 0.11947 0.000001000.00000 64 D18 -0.00775 -0.09371 0.000001000.00000 65 D19 0.06217 0.03465 0.000001000.00000 66 D20 0.08568 0.11538 0.000001000.00000 67 D21 -0.00721 -0.09779 0.000001000.00000 68 D22 -0.00006 0.00623 0.000001000.00000 69 D23 0.01898 -0.01875 0.000001000.00000 70 D24 0.05361 -0.00942 0.000001000.00000 71 D25 -0.05365 0.02210 0.000001000.00000 72 D26 -0.03461 -0.00287 0.000001000.00000 73 D27 0.00002 0.00646 0.000001000.00000 74 D28 -0.01912 0.02282 0.000001000.00000 75 D29 -0.00007 -0.00215 0.000001000.00000 76 D30 0.03455 0.00718 0.000001000.00000 77 D31 -0.06157 -0.01288 0.000001000.00000 78 D32 -0.06212 -0.05264 0.000001000.00000 79 D33 0.00785 0.13259 0.000001000.00000 80 D34 0.00729 0.09282 0.000001000.00000 81 D35 -0.08498 -0.08323 0.000001000.00000 82 D36 -0.08554 -0.12300 0.000001000.00000 83 D37 -0.06158 -0.08285 0.000001000.00000 84 D38 0.00787 0.05047 0.000001000.00000 85 D39 -0.08486 -0.18820 0.000001000.00000 86 D40 -0.06216 -0.04011 0.000001000.00000 87 D41 0.00729 0.09321 0.000001000.00000 88 D42 -0.08545 -0.14546 0.000001000.00000 RFO step: Lambda0=2.356301918D-07 Lambda=-1.94480686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07142589 RMS(Int)= 0.00813874 Iteration 2 RMS(Cart)= 0.00689857 RMS(Int)= 0.00071375 Iteration 3 RMS(Cart)= 0.00005878 RMS(Int)= 0.00071113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61114 -0.00069 0.00000 0.00520 0.00494 2.61608 R2 4.04465 0.00029 0.00000 0.08395 0.08387 4.12851 R3 2.02991 -0.00026 0.00000 0.00539 0.00539 2.03530 R4 2.03012 0.00000 0.00000 -0.00499 -0.00499 2.02513 R5 2.61240 -0.00106 0.00000 0.01871 0.01877 2.63117 R6 2.03377 0.00012 0.00000 -0.00110 -0.00110 2.03267 R7 4.04260 0.00011 0.00000 0.03642 0.03648 4.07909 R8 2.02945 -0.00005 0.00000 0.00207 0.00207 2.03153 R9 2.03009 -0.00002 0.00000 0.00114 0.00114 2.03124 R10 2.61238 -0.00101 0.00000 0.01876 0.01872 2.63111 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02947 -0.00004 0.00000 0.00139 0.00139 2.03086 R13 2.61105 -0.00073 0.00000 0.00557 0.00583 2.61689 R14 2.03404 0.00008 0.00000 -0.00663 -0.00663 2.02741 R15 2.03029 -0.00008 0.00000 -0.00172 -0.00172 2.02857 R16 2.02975 -0.00017 0.00000 0.00190 0.00190 2.03165 A1 1.80398 0.00016 0.00000 -0.02360 -0.02479 1.77919 A2 2.09092 -0.00021 0.00000 -0.04562 -0.04512 2.04580 A3 2.07294 0.00008 0.00000 0.04782 0.04776 2.12070 A4 1.76328 0.00001 0.00000 0.02219 0.02146 1.78474 A5 1.59401 -0.00004 0.00000 -0.00413 -0.00287 1.59114 A6 2.00130 0.00007 0.00000 0.00388 0.00379 2.00509 A7 2.12458 -0.00063 0.00000 0.07531 0.07482 2.19939 A8 2.04927 0.00038 0.00000 -0.04353 -0.04339 2.00587 A9 2.05011 0.00020 0.00000 -0.03183 -0.03123 2.01887 A10 1.80436 0.00017 0.00000 -0.02642 -0.02633 1.77802 A11 2.09009 -0.00014 0.00000 -0.02040 -0.02134 2.06874 A12 2.07376 -0.00006 0.00000 0.02872 0.02899 2.10275 A13 1.76343 0.00001 0.00000 -0.02076 -0.02126 1.74218 A14 1.59358 0.00007 0.00000 0.03131 0.03084 1.62442 A15 2.00129 0.00007 0.00000 0.00255 0.00282 2.00411 A16 1.80314 0.00027 0.00000 0.01879 0.01872 1.82185 A17 1.59508 -0.00003 0.00000 -0.03819 -0.03849 1.55659 A18 1.76376 0.00000 0.00000 0.00847 0.00779 1.77155 A19 2.07575 -0.00004 0.00000 -0.02798 -0.02784 2.04791 A20 2.08826 -0.00018 0.00000 0.02877 0.02843 2.11669 A21 2.00097 0.00010 0.00000 0.00189 0.00200 2.00297 A22 2.12767 -0.00068 0.00000 -0.02254 -0.02453 2.10314 A23 2.04792 0.00026 0.00000 0.03464 0.03207 2.07999 A24 2.04727 0.00040 0.00000 0.03026 0.02756 2.07482 A25 1.80295 0.00015 0.00000 -0.00033 -0.00260 1.80035 A26 1.59754 -0.00019 0.00000 -0.06228 -0.06307 1.53447 A27 1.76029 0.00017 0.00000 0.05615 0.05471 1.81499 A28 2.07542 0.00007 0.00000 -0.04936 -0.04984 2.02558 A29 2.08873 -0.00020 0.00000 0.05044 0.04927 2.13800 A30 2.00150 0.00007 0.00000 -0.00204 -0.00062 2.00087 D1 1.13008 -0.00001 0.00000 -0.05711 -0.05701 1.07307 D2 -1.63922 0.00006 0.00000 -0.04910 -0.04890 -1.68812 D3 3.07193 0.00003 0.00000 -0.06791 -0.06753 3.00440 D4 0.30263 0.00009 0.00000 -0.05989 -0.05942 0.24321 D5 -0.59900 -0.00008 0.00000 -0.05388 -0.05335 -0.65236 D6 2.91488 -0.00002 0.00000 -0.04587 -0.04525 2.86963 D7 0.00064 -0.00001 0.00000 0.11989 0.12014 0.12078 D8 -2.09759 -0.00005 0.00000 0.18935 0.18873 -1.90886 D9 2.16986 -0.00010 0.00000 0.19867 0.19921 2.36907 D10 -2.17266 0.00015 0.00000 0.17026 0.17075 -2.00192 D11 2.01230 0.00011 0.00000 0.23972 0.23933 2.25163 D12 -0.00344 0.00006 0.00000 0.24904 0.24981 0.24638 D13 2.09543 0.00009 0.00000 0.16460 0.16490 2.26032 D14 -0.00280 0.00005 0.00000 0.23406 0.23348 0.23069 D15 -2.01853 0.00000 0.00000 0.24338 0.24396 -1.77457 D16 -1.13261 0.00003 0.00000 -0.00678 -0.00572 -1.13833 D17 -3.07453 -0.00004 0.00000 0.04751 0.04742 -3.02711 D18 0.59645 0.00020 0.00000 0.02413 0.02442 0.62087 D19 1.63652 0.00000 0.00000 -0.01715 -0.01612 1.62040 D20 -0.30540 -0.00007 0.00000 0.03713 0.03702 -0.26838 D21 -2.91760 0.00017 0.00000 0.01376 0.01401 -2.90359 D22 0.00409 -0.00004 0.00000 0.00884 0.00870 0.01279 D23 2.10197 -0.00005 0.00000 -0.02816 -0.02855 2.07343 D24 -2.16616 0.00004 0.00000 -0.03391 -0.03431 -2.20046 D25 2.17669 -0.00012 0.00000 -0.03301 -0.03249 2.14420 D26 -2.00861 -0.00013 0.00000 -0.07001 -0.06973 -2.07834 D27 0.00645 -0.00003 0.00000 -0.07576 -0.07549 -0.06905 D28 -2.09149 -0.00003 0.00000 -0.02574 -0.02552 -2.11701 D29 0.00639 -0.00003 0.00000 -0.06274 -0.06276 -0.05637 D30 2.02145 0.00006 0.00000 -0.06849 -0.06852 1.95293 D31 1.12865 -0.00001 0.00000 0.00098 0.00068 1.12932 D32 -1.63671 -0.00002 0.00000 -0.13286 -0.13344 -1.77015 D33 -0.60213 -0.00012 0.00000 0.04435 0.04432 -0.55781 D34 2.91569 -0.00014 0.00000 -0.08949 -0.08979 2.82590 D35 3.06925 0.00010 0.00000 0.03837 0.03876 3.10801 D36 0.30389 0.00008 0.00000 -0.09548 -0.09536 0.20853 D37 -1.13088 0.00010 0.00000 -0.05673 -0.05693 -1.18781 D38 0.60260 -0.00001 0.00000 -0.14729 -0.14681 0.45580 D39 -3.06725 -0.00013 0.00000 -0.15010 -0.15058 3.06536 D40 1.63461 0.00009 0.00000 0.07797 0.07776 1.71237 D41 -2.91509 -0.00002 0.00000 -0.01259 -0.01212 -2.92720 D42 -0.30176 -0.00014 0.00000 -0.01540 -0.01589 -0.31764 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.298583 0.001800 NO RMS Displacement 0.074996 0.001200 NO Predicted change in Energy=-6.231456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180823 -0.318911 -2.280326 2 6 0 0.103717 0.101621 -2.579652 3 6 0 1.279647 -0.579757 -2.277048 4 6 0 1.277028 -0.533397 -0.118989 5 6 0 0.103716 0.139609 0.211100 6 6 0 -1.130654 -0.406727 -0.097952 7 1 0 -1.982109 0.377255 -2.462808 8 1 0 0.207447 1.159375 -2.745202 9 1 0 0.156114 1.171877 0.498683 10 1 0 -1.165812 -1.476540 -0.179219 11 1 0 -2.056218 0.050698 0.201946 12 1 0 -1.459428 -1.352147 -2.337325 13 1 0 2.218906 -0.093579 -2.469734 14 1 0 1.311846 -1.653604 -2.311563 15 1 0 1.248658 -1.607252 -0.111214 16 1 0 2.241716 -0.107095 0.087377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384372 0.000000 3 C 2.474261 1.392357 0.000000 4 C 3.280002 2.799066 2.158559 0.000000 5 C 2.840332 2.791010 2.844501 1.392321 0.000000 6 C 2.184716 2.817964 3.253913 2.411104 1.384798 7 H 1.077036 2.107201 3.404326 4.116400 3.399548 8 H 2.080562 1.075644 2.096035 3.302495 3.128962 9 H 3.425309 3.259499 3.469183 2.132118 1.072859 10 H 2.398954 3.140760 3.344455 2.619278 2.091886 11 H 2.657932 3.522101 4.203675 3.399220 2.161782 12 H 1.071655 2.148391 2.846533 3.616567 3.341142 13 H 3.412449 2.127019 1.075037 2.570326 3.422759 14 H 2.827681 2.147618 1.074884 2.462409 3.322503 15 H 3.502463 3.213149 2.397404 1.074258 2.113363 16 H 4.167092 3.424565 2.596054 1.074683 2.155740 6 7 8 9 10 6 C 0.000000 7 H 2.632897 0.000000 8 H 3.354269 2.342139 0.000000 9 H 2.122201 3.738161 3.244315 0.000000 10 H 1.073472 3.052487 3.926597 3.036635 0.000000 11 H 1.075102 2.685711 3.878019 2.497901 1.808470 12 H 2.452897 1.811014 3.041805 4.125968 2.181538 13 H 4.116183 4.227323 2.385737 3.829881 4.314552 14 H 3.524285 3.872648 3.052965 4.149282 3.273688 15 H 2.665063 4.461627 3.959323 3.047817 2.418961 16 H 3.390723 4.957695 3.710216 2.480862 3.682078 11 12 13 14 15 11 H 0.000000 12 H 2.961762 0.000000 13 H 5.043350 3.889944 0.000000 14 H 4.535000 2.787741 1.811479 0.000000 15 H 3.710670 3.514879 2.965672 2.201745 0.000000 16 H 4.302355 4.596499 2.557249 3.001877 1.809994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119297 -1.224106 -0.132722 2 6 0 -1.390094 0.029128 0.389351 3 6 0 -1.060769 1.248645 -0.196294 4 6 0 1.096659 1.194067 -0.152634 5 6 0 1.399931 -0.036324 0.424187 6 6 0 1.063714 -1.215909 -0.218621 7 1 0 -1.320157 -2.074136 0.497444 8 1 0 -1.554026 0.051748 1.452189 9 1 0 1.687888 -0.072959 1.457031 10 1 0 0.982434 -1.163709 -1.287738 11 1 0 1.342500 -2.181516 0.163120 12 1 0 -1.181791 -1.417978 -1.184841 13 1 0 -1.232726 2.150160 0.363532 14 1 0 -1.093799 1.367246 -1.264104 15 1 0 1.104552 1.251361 -1.225334 16 1 0 1.324264 2.116779 0.349104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4628588 3.6955651 2.3291402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2656917042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599694996 A.U. after 12 cycles Convg = 0.9691D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007067239 0.004351106 -0.003449904 2 6 0.000615652 -0.001191181 -0.000164490 3 6 -0.009293664 0.003923391 0.004732221 4 6 -0.007647341 0.000494334 -0.007358393 5 6 -0.002468204 -0.007452901 0.006135830 6 6 0.011395688 -0.003109919 0.001656807 7 1 -0.000078727 -0.003045124 0.000800092 8 1 0.001500099 0.001500399 0.000873837 9 1 0.000682661 0.002585538 -0.002800736 10 1 -0.003250316 -0.000959504 0.001244175 11 1 0.002695461 0.003583612 -0.003656700 12 1 0.001699342 -0.001763972 0.001451633 13 1 -0.000829871 -0.001254326 -0.001664899 14 1 -0.001451007 0.000714975 0.000548286 15 1 0.001476104 0.000229684 0.000965053 16 1 -0.002113115 0.001393887 0.000687188 ------------------------------------------------------------------- Cartesian Forces: Max 0.011395688 RMS 0.003719300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010271071 RMS 0.002475972 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05677 0.00163 0.01127 0.01752 0.02041 Eigenvalues --- 0.02369 0.04027 0.04632 0.05319 0.05456 Eigenvalues --- 0.06265 0.06466 0.06700 0.06767 0.07521 Eigenvalues --- 0.07704 0.08189 0.08330 0.08738 0.08868 Eigenvalues --- 0.10435 0.10901 0.14895 0.15323 0.16175 Eigenvalues --- 0.17939 0.19289 0.23706 0.35472 0.36548 Eigenvalues --- 0.36597 0.36742 0.36750 0.36856 0.36944 Eigenvalues --- 0.37019 0.37060 0.39145 0.42341 0.44017 Eigenvalues --- 0.45096 0.518761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D42 D3 1 0.55724 -0.55360 -0.17052 -0.14435 0.13593 D4 R1 D33 A16 R13 1 0.13522 0.12681 0.12199 -0.11804 0.11787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02622 0.12681 -0.00329 -0.05677 2 R2 -0.59771 -0.55360 -0.00055 0.00163 3 R3 0.00148 0.00013 -0.00711 0.01127 4 R4 0.00111 -0.00099 0.00084 0.01752 5 R5 -0.04043 -0.10246 -0.00187 0.02041 6 R6 -0.00003 -0.00271 0.00020 0.02369 7 R7 0.53259 0.55724 -0.00173 0.04027 8 R8 -0.00163 -0.00181 -0.00038 0.04632 9 R9 -0.00138 0.00007 0.00235 0.05319 10 R10 -0.00348 -0.10876 -0.00022 0.05456 11 R11 -0.00139 -0.00224 -0.00078 0.06265 12 R12 -0.00164 -0.00112 -0.00091 0.06466 13 R13 0.01273 0.11787 0.00009 0.06700 14 R14 -0.00009 0.00028 0.00101 0.06767 15 R15 0.00114 -0.00204 0.00059 0.07521 16 R16 0.00144 0.00115 -0.00170 0.07704 17 A1 0.10104 0.10722 -0.00071 0.08189 18 A2 -0.13686 -0.05435 -0.00022 0.08330 19 A3 0.05671 -0.03831 -0.00173 0.08738 20 A4 -0.01870 0.01817 -0.00089 0.08868 21 A5 -0.00448 0.09504 0.00122 0.10435 22 A6 0.04619 -0.01708 -0.00142 0.10901 23 A7 0.02903 -0.04042 0.00050 0.14895 24 A8 -0.00281 0.01344 0.00090 0.15323 25 A9 -0.02849 0.02504 -0.00236 0.16175 26 A10 -0.13594 -0.09232 -0.00248 0.17939 27 A11 0.04392 0.06315 -0.00114 0.19289 28 A12 0.04195 0.01304 -0.00785 0.23706 29 A13 0.03381 -0.03326 -0.00065 0.35472 30 A14 0.01429 -0.06989 -0.00019 0.36548 31 A15 -0.04169 0.01865 0.00186 0.36597 32 A16 -0.09230 -0.11804 0.00007 0.36742 33 A17 -0.01922 -0.06587 0.00163 0.36750 34 A18 0.04120 -0.01158 -0.00090 0.36856 35 A19 0.12813 0.01762 -0.00001 0.36944 36 A20 -0.04983 0.05592 -0.00003 0.37019 37 A21 -0.03707 0.02453 -0.00246 0.37060 38 A22 -0.03675 0.00668 -0.00094 0.39145 39 A23 0.01950 0.00607 -0.00142 0.42341 40 A24 0.01726 -0.00736 -0.00247 0.44017 41 A25 0.10099 0.07846 -0.00208 0.45096 42 A26 0.03927 0.09514 -0.01868 0.51876 43 A27 -0.05583 0.04896 0.000001000.00000 44 A28 0.01480 -0.03850 0.000001000.00000 45 A29 -0.09090 -0.05544 0.000001000.00000 46 A30 0.04118 -0.01778 0.000001000.00000 47 D1 0.03792 0.06947 0.000001000.00000 48 D2 0.05185 0.06876 0.000001000.00000 49 D3 0.02160 0.13593 0.000001000.00000 50 D4 0.03553 0.13522 0.000001000.00000 51 D5 -0.04022 -0.10401 0.000001000.00000 52 D6 -0.02629 -0.10472 0.000001000.00000 53 D7 0.07678 -0.02613 0.000001000.00000 54 D8 0.04444 -0.01546 0.000001000.00000 55 D9 -0.00402 -0.02531 0.000001000.00000 56 D10 0.19448 -0.01501 0.000001000.00000 57 D11 0.16215 -0.00434 0.000001000.00000 58 D12 0.11369 -0.01419 0.000001000.00000 59 D13 0.15036 -0.02358 0.000001000.00000 60 D14 0.11802 -0.01291 0.000001000.00000 61 D15 0.06956 -0.02276 0.000001000.00000 62 D16 0.04175 0.03452 0.000001000.00000 63 D17 0.07059 0.10860 0.000001000.00000 64 D18 -0.01423 -0.10447 0.000001000.00000 65 D19 0.03271 0.03290 0.000001000.00000 66 D20 0.06155 0.10698 0.000001000.00000 67 D21 -0.02328 -0.10609 0.000001000.00000 68 D22 -0.00759 -0.00230 0.000001000.00000 69 D23 0.10901 -0.01687 0.000001000.00000 70 D24 0.07015 -0.00706 0.000001000.00000 71 D25 0.00600 0.02271 0.000001000.00000 72 D26 0.12260 0.00814 0.000001000.00000 73 D27 0.08374 0.01796 0.000001000.00000 74 D28 -0.02877 0.02179 0.000001000.00000 75 D29 0.08783 0.00722 0.000001000.00000 76 D30 0.04898 0.01704 0.000001000.00000 77 D31 -0.03851 -0.01443 0.000001000.00000 78 D32 -0.04105 -0.03883 0.000001000.00000 79 D33 -0.00605 0.12199 0.000001000.00000 80 D34 -0.00859 0.09759 0.000001000.00000 81 D35 -0.08370 -0.09026 0.000001000.00000 82 D36 -0.08624 -0.11466 0.000001000.00000 83 D37 -0.09475 -0.07308 0.000001000.00000 84 D38 0.00545 0.06531 0.000001000.00000 85 D39 -0.05227 -0.17052 0.000001000.00000 86 D40 -0.09188 -0.04692 0.000001000.00000 87 D41 0.00832 0.09147 0.000001000.00000 88 D42 -0.04940 -0.14435 0.000001000.00000 RFO step: Lambda0=1.900596604D-04 Lambda=-4.75797013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04465608 RMS(Int)= 0.00154206 Iteration 2 RMS(Cart)= 0.00153897 RMS(Int)= 0.00039609 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00039609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61608 -0.00812 0.00000 -0.00590 -0.00604 2.61004 R2 4.12851 -0.00004 0.00000 -0.07407 -0.07397 4.05455 R3 2.03530 -0.00205 0.00000 -0.00577 -0.00577 2.02953 R4 2.02513 0.00118 0.00000 0.00430 0.00430 2.02943 R5 2.63117 -0.01027 0.00000 -0.02488 -0.02488 2.60630 R6 2.03267 0.00149 0.00000 0.00214 0.00214 2.03482 R7 4.07909 -0.00305 0.00000 -0.01273 -0.01284 4.06625 R8 2.03153 -0.00099 0.00000 -0.00258 -0.00258 2.02894 R9 2.03124 -0.00078 0.00000 -0.00146 -0.00146 2.02977 R10 2.63111 -0.00839 0.00000 -0.02202 -0.02207 2.60904 R11 2.03005 -0.00026 0.00000 -0.00064 -0.00064 2.02942 R12 2.03086 -0.00121 0.00000 -0.00198 -0.00198 2.02888 R13 2.61689 -0.00959 0.00000 -0.00946 -0.00927 2.60762 R14 2.02741 0.00177 0.00000 0.00629 0.00629 2.03370 R15 2.02857 0.00097 0.00000 0.00209 0.00209 2.03066 R16 2.03165 -0.00182 0.00000 -0.00327 -0.00327 2.02838 A1 1.77919 0.00075 0.00000 0.02296 0.02304 1.80223 A2 2.04580 0.00032 0.00000 0.02690 0.02699 2.07278 A3 2.12070 0.00008 0.00000 -0.02993 -0.03001 2.09069 A4 1.78474 -0.00052 0.00000 -0.01179 -0.01247 1.77227 A5 1.59114 -0.00124 0.00000 -0.00319 -0.00279 1.58836 A6 2.00509 0.00007 0.00000 -0.00317 -0.00321 2.00189 A7 2.19939 -0.00565 0.00000 -0.05993 -0.06004 2.13936 A8 2.00587 0.00407 0.00000 0.03656 0.03659 2.04246 A9 2.01887 0.00124 0.00000 0.02208 0.02233 2.04120 A10 1.77802 0.00277 0.00000 0.01722 0.01735 1.79537 A11 2.06874 -0.00133 0.00000 0.01483 0.01450 2.08324 A12 2.10275 0.00004 0.00000 -0.01945 -0.01933 2.08342 A13 1.74218 0.00015 0.00000 0.01064 0.01035 1.75253 A14 1.62442 -0.00126 0.00000 -0.02139 -0.02156 1.60286 A15 2.00411 0.00046 0.00000 0.00049 0.00060 2.00471 A16 1.82185 0.00050 0.00000 -0.01442 -0.01441 1.80744 A17 1.55659 0.00117 0.00000 0.02308 0.02307 1.57966 A18 1.77155 -0.00023 0.00000 -0.00333 -0.00388 1.76767 A19 2.04791 0.00017 0.00000 0.02267 0.02278 2.07069 A20 2.11669 -0.00098 0.00000 -0.02275 -0.02293 2.09377 A21 2.00297 0.00017 0.00000 0.00045 0.00049 2.00346 A22 2.10314 -0.00469 0.00000 0.00967 0.00892 2.11206 A23 2.07999 0.00130 0.00000 -0.01786 -0.01935 2.06064 A24 2.07482 0.00288 0.00000 -0.01163 -0.01319 2.06163 A25 1.80035 0.00126 0.00000 0.00420 0.00373 1.80409 A26 1.53447 0.00104 0.00000 0.05200 0.05122 1.58569 A27 1.81499 -0.00297 0.00000 -0.04672 -0.04786 1.76713 A28 2.02558 0.00114 0.00000 0.03509 0.03468 2.06026 A29 2.13800 -0.00075 0.00000 -0.03452 -0.03548 2.10252 A30 2.00087 0.00014 0.00000 0.00180 0.00282 2.00370 D1 1.07307 -0.00042 0.00000 0.02345 0.02347 1.09654 D2 -1.68812 0.00012 0.00000 0.02025 0.02028 -1.66784 D3 3.00440 -0.00045 0.00000 0.03504 0.03537 3.03977 D4 0.24321 0.00010 0.00000 0.03184 0.03218 0.27539 D5 -0.65236 0.00058 0.00000 0.02159 0.02178 -0.63058 D6 2.86963 0.00112 0.00000 0.01839 0.01859 2.88823 D7 0.12078 -0.00002 0.00000 -0.04922 -0.04905 0.07173 D8 -1.90886 -0.00154 0.00000 -0.09829 -0.09867 -2.00753 D9 2.36907 -0.00172 0.00000 -0.11002 -0.10952 2.25955 D10 -2.00192 -0.00045 0.00000 -0.08295 -0.08274 -2.08465 D11 2.25163 -0.00197 0.00000 -0.13201 -0.13236 2.11927 D12 0.24638 -0.00215 0.00000 -0.14375 -0.14321 0.10317 D13 2.26032 -0.00014 0.00000 -0.07737 -0.07724 2.18309 D14 0.23069 -0.00166 0.00000 -0.12644 -0.12686 0.10383 D15 -1.77457 -0.00185 0.00000 -0.13817 -0.13771 -1.91228 D16 -1.13833 -0.00011 0.00000 -0.00925 -0.00899 -1.14732 D17 -3.02711 -0.00153 0.00000 -0.03907 -0.03922 -3.06633 D18 0.62087 0.00015 0.00000 -0.03037 -0.03033 0.59054 D19 1.62040 -0.00014 0.00000 -0.00346 -0.00308 1.61732 D20 -0.26838 -0.00156 0.00000 -0.03329 -0.03331 -0.30169 D21 -2.90359 0.00013 0.00000 -0.02458 -0.02442 -2.92801 D22 0.01279 0.00057 0.00000 0.02550 0.02547 0.03826 D23 2.07343 0.00114 0.00000 0.05386 0.05373 2.12715 D24 -2.20046 0.00155 0.00000 0.05909 0.05899 -2.14148 D25 2.14420 0.00012 0.00000 0.05104 0.05121 2.19542 D26 -2.07834 0.00069 0.00000 0.07940 0.07947 -1.99887 D27 -0.06905 0.00111 0.00000 0.08463 0.08473 0.01568 D28 -2.11701 0.00034 0.00000 0.04840 0.04849 -2.06852 D29 -0.05637 0.00091 0.00000 0.07676 0.07675 0.02038 D30 1.95293 0.00133 0.00000 0.08199 0.08201 2.03493 D31 1.12932 0.00031 0.00000 -0.01395 -0.01382 1.11551 D32 -1.77015 0.00229 0.00000 0.08116 0.08093 -1.68923 D33 -0.55781 -0.00139 0.00000 -0.04024 -0.04007 -0.59788 D34 2.82590 0.00059 0.00000 0.05488 0.05467 2.88057 D35 3.10801 -0.00013 0.00000 -0.04171 -0.04130 3.06670 D36 0.20853 0.00185 0.00000 0.05340 0.05344 0.26197 D37 -1.18781 -0.00023 0.00000 0.01900 0.01892 -1.16889 D38 0.45580 0.00191 0.00000 0.09016 0.09053 0.54633 D39 3.06536 0.00308 0.00000 0.09698 0.09654 -3.12129 D40 1.71237 -0.00241 0.00000 -0.07670 -0.07672 1.63565 D41 -2.92720 -0.00027 0.00000 -0.00554 -0.00510 -2.93231 D42 -0.31764 0.00090 0.00000 0.00128 0.00090 -0.31674 Item Value Threshold Converged? Maximum Force 0.010271 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.178127 0.001800 NO RMS Displacement 0.044972 0.001200 NO Predicted change in Energy=-2.804179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154499 -0.319584 -2.256984 2 6 0 0.107049 0.148111 -2.569084 3 6 0 1.254857 -0.556023 -2.270917 4 6 0 1.273343 -0.553322 -0.119233 5 6 0 0.106934 0.106111 0.213656 6 6 0 -1.125765 -0.420407 -0.113971 7 1 0 -2.000115 0.319300 -2.430765 8 1 0 0.211326 1.208644 -2.723515 9 1 0 0.166012 1.156648 0.439620 10 1 0 -1.225782 -1.489813 -0.146917 11 1 0 -2.026515 0.108704 0.132642 12 1 0 -1.365167 -1.370608 -2.322489 13 1 0 2.211718 -0.113255 -2.473749 14 1 0 1.237897 -1.629493 -2.303855 15 1 0 1.278636 -1.627175 -0.108407 16 1 0 2.223824 -0.096412 0.082045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381176 0.000000 3 C 2.420970 1.379192 0.000000 4 C 3.243305 2.802502 2.151765 0.000000 5 C 2.806508 2.783057 2.815893 1.380644 0.000000 6 C 2.145575 2.805463 3.215303 2.402793 1.379893 7 H 1.073983 2.118627 3.374402 4.101241 3.387929 8 H 2.102049 1.076779 2.099488 3.318838 3.139020 9 H 3.345845 3.173787 3.386124 2.112462 1.076187 10 H 2.413897 3.213429 3.396603 2.668971 2.110241 11 H 2.579565 3.442815 4.121451 3.375023 2.134988 12 H 1.073929 2.129492 2.744218 3.533274 3.283262 13 H 3.379493 2.122977 1.073669 2.572537 3.420582 14 H 2.727932 2.123449 1.074109 2.435564 3.260254 15 H 3.499474 3.252565 2.413376 1.073921 2.116811 16 H 4.115085 3.401325 2.585840 1.073635 2.130625 6 7 8 9 10 6 C 0.000000 7 H 2.584412 0.000000 8 H 3.354301 2.401481 0.000000 9 H 2.112404 3.692203 3.163887 0.000000 10 H 1.074578 3.014704 3.998225 3.047108 0.000000 11 H 1.073371 2.572178 3.791495 2.449407 1.809580 12 H 2.416143 1.808500 3.049376 4.044845 2.183289 13 H 4.098985 4.234205 2.410678 3.779588 4.373266 14 H 3.441566 3.781352 3.047127 4.054402 3.277439 15 H 2.690253 4.464562 4.002475 3.047611 2.508477 16 H 3.370926 4.932412 3.691136 2.435695 3.727435 11 12 13 14 15 11 H 0.000000 12 H 2.941668 0.000000 13 H 4.980477 3.794459 0.000000 14 H 4.428795 2.615972 1.810019 0.000000 15 H 3.741042 3.457987 2.959296 2.195827 0.000000 16 H 4.255586 4.504022 2.555878 3.002484 1.809112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107611 -1.188545 -0.149285 2 6 0 -1.390519 0.043374 0.407478 3 6 0 -1.041782 1.230978 -0.200922 4 6 0 1.108880 1.179187 -0.155507 5 6 0 1.391139 -0.044097 0.419023 6 6 0 1.036942 -1.221988 -0.206454 7 1 0 -1.321278 -2.074086 0.419576 8 1 0 -1.564539 0.071870 1.469720 9 1 0 1.596058 -0.072264 1.475144 10 1 0 1.024044 -1.239469 -1.280813 11 1 0 1.244035 -2.167826 0.256828 12 1 0 -1.156871 -1.316635 -1.214409 13 1 0 -1.224399 2.157586 0.309779 14 1 0 -1.052012 1.296578 -1.272977 15 1 0 1.143081 1.265569 -1.225402 16 1 0 1.329581 2.085215 0.376561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394816 3.7406757 2.3742402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7064221795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602509502 A.U. after 12 cycles Convg = 0.9770D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001087917 0.000382955 0.001200179 2 6 0.000700338 0.001117406 -0.000228696 3 6 0.000428152 0.000419939 -0.000047775 4 6 0.000102332 -0.000075417 -0.000958086 5 6 0.001085349 -0.000570374 0.002316002 6 6 -0.000683478 -0.001120943 -0.001587056 7 1 -0.000751650 -0.000750376 -0.000167969 8 1 -0.000081445 -0.000035866 0.000212569 9 1 -0.000139314 0.000020264 -0.001004905 10 1 -0.000952502 0.000210228 0.000821134 11 1 0.000126337 0.000865230 -0.000539185 12 1 0.000874815 -0.000109180 -0.000105498 13 1 0.000353462 -0.000461712 -0.000295565 14 1 -0.000293656 -0.000001753 0.000248443 15 1 0.000320988 -0.000048074 -0.000122329 16 1 -0.000001810 0.000157674 0.000258737 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316002 RMS 0.000699130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001323140 RMS 0.000343439 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06423 0.00328 0.01191 0.01707 0.02024 Eigenvalues --- 0.02360 0.04204 0.04692 0.05278 0.05424 Eigenvalues --- 0.06286 0.06447 0.06647 0.06774 0.07511 Eigenvalues --- 0.07665 0.08282 0.08343 0.08607 0.08846 Eigenvalues --- 0.10461 0.10868 0.14901 0.15078 0.15974 Eigenvalues --- 0.17904 0.19244 0.23732 0.35473 0.36549 Eigenvalues --- 0.36599 0.36742 0.36753 0.36858 0.36944 Eigenvalues --- 0.37017 0.37059 0.39144 0.42343 0.44078 Eigenvalues --- 0.45068 0.519341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 D42 1 0.57284 -0.54141 0.15521 -0.13515 0.12914 R13 D3 D4 D36 D33 1 -0.12875 -0.12574 -0.12203 0.12200 -0.11322 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01107 -0.13515 -0.00082 -0.06423 2 R2 -0.60846 0.57284 -0.00098 0.00328 3 R3 0.00140 -0.00177 0.00191 0.01191 4 R4 0.00113 0.00185 0.00000 0.01707 5 R5 -0.03730 0.10382 -0.00049 0.02024 6 R6 0.00000 0.00364 0.00008 0.02360 7 R7 0.52985 -0.54141 -0.00018 0.04204 8 R8 -0.00168 0.00056 0.00031 0.04692 9 R9 -0.00141 0.00075 -0.00026 0.05278 10 R10 -0.00522 0.11017 0.00017 0.05424 11 R11 -0.00142 0.00271 0.00001 0.06286 12 R12 -0.00168 0.00072 -0.00009 0.06447 13 R13 0.02730 -0.12875 -0.00006 0.06647 14 R14 -0.00002 0.00169 0.00024 0.06774 15 R15 0.00115 0.00306 -0.00002 0.07511 16 R16 0.00138 -0.00261 0.00037 0.07665 17 A1 0.08664 -0.10718 0.00008 0.08282 18 A2 -0.13512 0.04763 0.00007 0.08343 19 A3 0.05832 0.04505 -0.00028 0.08607 20 A4 -0.01914 -0.00736 0.00022 0.08846 21 A5 0.00822 -0.10131 0.00054 0.10461 22 A6 0.04434 0.01714 0.00016 0.10868 23 A7 0.05192 0.03812 0.00029 0.14901 24 A8 -0.01755 -0.01077 0.00001 0.15078 25 A9 -0.03763 -0.02650 0.00008 0.15974 26 A10 -0.13562 0.09425 -0.00023 0.17904 27 A11 0.01294 -0.06250 -0.00001 0.19244 28 A12 -0.00768 -0.01587 0.00017 0.23732 29 A13 0.05313 0.02655 0.00013 0.35473 30 A14 0.01172 0.07309 0.00009 0.36549 31 A15 0.03346 -0.01693 -0.00013 0.36599 32 A16 -0.09102 0.11117 0.00007 0.36742 33 A17 0.01515 0.07693 -0.00014 0.36753 34 A18 0.03575 0.00707 0.00013 0.36858 35 A19 -0.05051 -0.02508 0.00003 0.36944 36 A20 -0.03305 -0.05070 -0.00008 0.37017 37 A21 0.11031 -0.02221 0.00019 0.37059 38 A22 -0.05728 -0.00702 0.00006 0.39144 39 A23 0.02353 -0.00762 0.00008 0.42343 40 A24 0.03400 0.00725 -0.00049 0.44078 41 A25 0.12454 -0.08381 0.00038 0.45068 42 A26 0.02042 -0.09086 0.00181 0.51934 43 A27 -0.05860 -0.04285 0.000001000.00000 44 A28 0.00871 0.04142 0.000001000.00000 45 A29 -0.09451 0.05251 0.000001000.00000 46 A30 0.04597 0.01498 0.000001000.00000 47 D1 0.04452 -0.06590 0.000001000.00000 48 D2 0.06322 -0.06219 0.000001000.00000 49 D3 0.01679 -0.12574 0.000001000.00000 50 D4 0.03549 -0.12203 0.000001000.00000 51 D5 -0.03792 0.10678 0.000001000.00000 52 D6 -0.01922 0.11048 0.000001000.00000 53 D7 0.06770 0.01493 0.000001000.00000 54 D8 0.03431 0.00991 0.000001000.00000 55 D9 -0.01095 0.01999 0.000001000.00000 56 D10 0.18997 0.00850 0.000001000.00000 57 D11 0.15658 0.00347 0.000001000.00000 58 D12 0.11132 0.01355 0.000001000.00000 59 D13 0.14472 0.01552 0.000001000.00000 60 D14 0.11134 0.01049 0.000001000.00000 61 D15 0.06607 0.02057 0.000001000.00000 62 D16 0.06193 -0.03195 0.000001000.00000 63 D17 0.08313 -0.10092 0.000001000.00000 64 D18 -0.00923 0.10749 0.000001000.00000 65 D19 0.04727 -0.03249 0.000001000.00000 66 D20 0.06847 -0.10146 0.000001000.00000 67 D21 -0.02388 0.10695 0.000001000.00000 68 D22 -0.05574 -0.01543 0.000001000.00000 69 D23 -0.11740 -0.00334 0.000001000.00000 70 D24 0.00282 -0.00806 0.000001000.00000 71 D25 -0.07107 -0.03802 0.000001000.00000 72 D26 -0.13272 -0.02592 0.000001000.00000 73 D27 -0.01250 -0.03064 0.000001000.00000 74 D28 -0.02764 -0.03604 0.000001000.00000 75 D29 -0.08929 -0.02394 0.000001000.00000 76 D30 0.03093 -0.02866 0.000001000.00000 77 D31 -0.03227 0.03498 0.000001000.00000 78 D32 -0.04011 0.05825 0.000001000.00000 79 D33 0.01943 -0.11322 0.000001000.00000 80 D34 0.01160 -0.08994 0.000001000.00000 81 D35 -0.06893 0.09873 0.000001000.00000 82 D36 -0.07676 0.12200 0.000001000.00000 83 D37 -0.08492 0.06593 0.000001000.00000 84 D38 0.01322 -0.07584 0.000001000.00000 85 D39 -0.05538 0.15521 0.000001000.00000 86 D40 -0.07905 0.03986 0.000001000.00000 87 D41 0.01909 -0.10190 0.000001000.00000 88 D42 -0.04951 0.12914 0.000001000.00000 RFO step: Lambda0=1.042850187D-05 Lambda=-5.73027578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03443621 RMS(Int)= 0.00066199 Iteration 2 RMS(Cart)= 0.00076416 RMS(Int)= 0.00012731 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61004 0.00122 0.00000 0.00072 0.00069 2.61074 R2 4.05455 -0.00079 0.00000 -0.00662 -0.00665 4.04790 R3 2.02953 0.00017 0.00000 0.00013 0.00013 2.02966 R4 2.02943 -0.00006 0.00000 0.00056 0.00056 2.03000 R5 2.60630 0.00050 0.00000 0.00603 0.00607 2.61237 R6 2.03482 -0.00007 0.00000 -0.00071 -0.00071 2.03411 R7 4.06625 -0.00002 0.00000 -0.02404 -0.02400 4.04224 R8 2.02894 0.00018 0.00000 0.00078 0.00078 2.02972 R9 2.02977 0.00000 0.00000 0.00055 0.00055 2.03033 R10 2.60904 0.00044 0.00000 0.00343 0.00340 2.61244 R11 2.02942 0.00005 0.00000 0.00093 0.00093 2.03035 R12 2.02888 0.00011 0.00000 0.00085 0.00085 2.02972 R13 2.60762 0.00132 0.00000 0.00269 0.00270 2.61032 R14 2.03370 -0.00020 0.00000 0.00019 0.00019 2.03388 R15 2.03066 -0.00015 0.00000 -0.00081 -0.00081 2.02985 R16 2.02838 0.00020 0.00000 0.00130 0.00130 2.02967 A1 1.80223 0.00009 0.00000 0.00399 0.00345 1.80568 A2 2.07278 0.00020 0.00000 0.01372 0.01386 2.08664 A3 2.09069 -0.00023 0.00000 -0.01525 -0.01526 2.07544 A4 1.77227 -0.00006 0.00000 -0.00522 -0.00510 1.76717 A5 1.58836 0.00010 0.00000 0.00420 0.00446 1.59282 A6 2.00189 -0.00005 0.00000 -0.00088 -0.00092 2.00097 A7 2.13936 0.00002 0.00000 -0.01482 -0.01509 2.12427 A8 2.04246 -0.00007 0.00000 0.00661 0.00669 2.04915 A9 2.04120 0.00007 0.00000 0.00879 0.00896 2.05016 A10 1.79537 -0.00004 0.00000 0.01045 0.01027 1.80564 A11 2.08324 0.00014 0.00000 0.00565 0.00551 2.08875 A12 2.08342 -0.00006 0.00000 -0.00994 -0.00993 2.07349 A13 1.75253 0.00017 0.00000 0.01094 0.01101 1.76354 A14 1.60286 -0.00015 0.00000 -0.00681 -0.00685 1.59601 A15 2.00471 -0.00008 0.00000 -0.00369 -0.00369 2.00101 A16 1.80744 -0.00017 0.00000 -0.00358 -0.00383 1.80361 A17 1.57966 0.00018 0.00000 0.01859 0.01857 1.59824 A18 1.76767 0.00001 0.00000 -0.00323 -0.00309 1.76458 A19 2.07069 0.00008 0.00000 0.00297 0.00297 2.07366 A20 2.09377 -0.00001 0.00000 -0.00554 -0.00553 2.08824 A21 2.00346 -0.00007 0.00000 -0.00259 -0.00262 2.00084 A22 2.11206 0.00031 0.00000 0.01269 0.01241 2.12447 A23 2.06064 -0.00020 0.00000 -0.01121 -0.01136 2.04928 A24 2.06163 -0.00024 0.00000 -0.01248 -0.01265 2.04898 A25 1.80409 -0.00013 0.00000 -0.00185 -0.00241 1.80167 A26 1.58569 0.00065 0.00000 0.01424 0.01433 1.60003 A27 1.76713 -0.00047 0.00000 -0.00699 -0.00685 1.76028 A28 2.06026 -0.00003 0.00000 0.01267 0.01273 2.07299 A29 2.10252 0.00015 0.00000 -0.01197 -0.01197 2.09055 A30 2.00370 -0.00013 0.00000 -0.00223 -0.00223 2.00147 D1 1.09654 0.00013 0.00000 0.02706 0.02707 1.12361 D2 -1.66784 0.00005 0.00000 0.02317 0.02324 -1.64460 D3 3.03977 0.00021 0.00000 0.02976 0.02970 3.06947 D4 0.27539 0.00013 0.00000 0.02586 0.02587 0.30125 D5 -0.63058 0.00004 0.00000 0.02459 0.02468 -0.60589 D6 2.88823 -0.00005 0.00000 0.02069 0.02085 2.90908 D7 0.07173 -0.00027 0.00000 -0.06319 -0.06312 0.00861 D8 -2.00753 -0.00040 0.00000 -0.08007 -0.08005 -2.08758 D9 2.25955 -0.00036 0.00000 -0.08024 -0.08021 2.17934 D10 -2.08465 -0.00050 0.00000 -0.07774 -0.07766 -2.16231 D11 2.11927 -0.00063 0.00000 -0.09461 -0.09459 2.02468 D12 0.10317 -0.00059 0.00000 -0.09478 -0.09475 0.00842 D13 2.18309 -0.00046 0.00000 -0.07721 -0.07715 2.10593 D14 0.10383 -0.00060 0.00000 -0.09408 -0.09408 0.00974 D15 -1.91228 -0.00056 0.00000 -0.09425 -0.09425 -2.00652 D16 -1.14732 0.00002 0.00000 0.01616 0.01644 -1.13088 D17 -3.06633 -0.00022 0.00000 -0.00696 -0.00686 -3.07319 D18 0.59054 -0.00020 0.00000 0.01115 0.01121 0.60175 D19 1.61732 0.00007 0.00000 0.01962 0.01982 1.63713 D20 -0.30169 -0.00017 0.00000 -0.00351 -0.00349 -0.30518 D21 -2.92801 -0.00015 0.00000 0.01461 0.01458 -2.91343 D22 0.03826 -0.00001 0.00000 -0.03228 -0.03234 0.00591 D23 2.12715 0.00010 0.00000 -0.02446 -0.02454 2.10261 D24 -2.14148 0.00007 0.00000 -0.02327 -0.02335 -2.16483 D25 2.19542 0.00020 0.00000 -0.01789 -0.01782 2.17760 D26 -1.99887 0.00031 0.00000 -0.01007 -0.01002 -2.00889 D27 0.01568 0.00027 0.00000 -0.00888 -0.00883 0.00685 D28 -2.06852 0.00011 0.00000 -0.02181 -0.02179 -2.09030 D29 0.02038 0.00022 0.00000 -0.01399 -0.01399 0.00639 D30 2.03493 0.00019 0.00000 -0.01280 -0.01280 2.02214 D31 1.11551 0.00008 0.00000 0.01499 0.01481 1.13032 D32 -1.68923 0.00059 0.00000 0.05423 0.05413 -1.63510 D33 -0.59788 -0.00007 0.00000 -0.00588 -0.00592 -0.60380 D34 2.88057 0.00045 0.00000 0.03336 0.03340 2.91397 D35 3.06670 -0.00004 0.00000 0.00566 0.00555 3.07225 D36 0.26197 0.00048 0.00000 0.04489 0.04487 0.30684 D37 -1.16889 0.00000 0.00000 0.03220 0.03227 -1.13663 D38 0.54633 0.00068 0.00000 0.05192 0.05192 0.59825 D39 -3.12129 0.00061 0.00000 0.04825 0.04834 -3.07295 D40 1.63565 -0.00050 0.00000 -0.00681 -0.00681 1.62885 D41 -2.93231 0.00018 0.00000 0.01291 0.01284 -2.91947 D42 -0.31674 0.00011 0.00000 0.00923 0.00926 -0.30748 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.121640 0.001800 NO RMS Displacement 0.034439 0.001200 NO Predicted change in Energy=-3.071812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146228 -0.338190 -2.251569 2 6 0 0.101972 0.164796 -2.564076 3 6 0 1.260261 -0.528262 -2.265609 4 6 0 1.272060 -0.580447 -0.127216 5 6 0 0.112678 0.090478 0.214605 6 6 0 -1.135429 -0.404042 -0.110554 7 1 0 -2.019733 0.258161 -2.438483 8 1 0 0.184277 1.227279 -2.715748 9 1 0 0.190947 1.145225 0.414034 10 1 0 -1.286131 -1.467567 -0.111097 11 1 0 -2.012984 0.173073 0.114021 12 1 0 -1.307596 -1.398779 -2.307042 13 1 0 2.215211 -0.079175 -2.465725 14 1 0 1.249723 -1.601294 -2.318831 15 1 0 1.268698 -1.654851 -0.123927 16 1 0 2.226026 -0.134978 0.085294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.414024 1.382405 0.000000 4 C 3.227953 2.804065 2.139063 0.000000 5 C 2.801894 2.779695 2.802008 1.382443 0.000000 6 C 2.142054 2.806155 3.224752 2.414001 1.381321 7 H 1.074051 2.127470 3.377382 4.108665 3.407957 8 H 2.106276 1.076406 2.107674 3.339408 3.143948 9 H 3.330765 3.136606 3.335338 2.107059 1.076285 10 H 2.424188 3.257077 3.465304 2.707690 2.119022 11 H 2.570734 3.412523 4.107146 3.378980 2.129643 12 H 1.074228 2.120782 2.711717 3.475045 3.254807 13 H 3.378199 2.129548 1.074083 2.570882 3.410806 14 H 2.709342 2.120507 1.074403 2.417810 3.251656 15 H 3.477402 3.259860 2.419933 1.074414 2.120651 16 H 4.107836 3.408904 2.571793 1.074083 2.129270 6 7 8 9 10 6 C 0.000000 7 H 2.576773 0.000000 8 H 3.345126 2.423577 0.000000 9 H 2.105872 3.716294 3.130864 0.000000 10 H 1.074149 2.988819 4.025979 3.047000 0.000000 11 H 1.074058 2.553931 3.734555 2.427427 1.808506 12 H 2.417375 1.808277 3.047771 4.015201 2.197127 13 H 4.108426 4.248446 2.427762 3.726904 4.441994 14 H 3.463936 3.763142 3.048531 4.016581 3.364897 15 H 2.710079 4.453153 4.024945 3.048176 2.561717 16 H 3.377889 4.954844 3.724288 2.426630 3.761597 11 12 13 14 15 11 H 0.000000 12 H 2.971504 0.000000 13 H 4.959472 3.765197 0.000000 14 H 4.439866 2.565353 1.808477 0.000000 15 H 3.763956 3.386570 2.977022 2.195640 0.000000 16 H 4.250286 4.450500 2.551653 2.980448 1.808387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075097 -1.203560 -0.175577 2 6 0 -1.391319 0.006048 0.412225 3 6 0 -1.063780 1.210429 -0.182106 4 6 0 1.075259 1.203856 -0.174318 5 6 0 1.388345 -0.006612 0.415508 6 6 0 1.066939 -1.210120 -0.181414 7 1 0 -1.286034 -2.117817 0.347132 8 1 0 -1.572267 0.009041 1.473308 9 1 0 1.558532 -0.010717 1.478244 10 1 0 1.095200 -1.279643 -1.252938 11 1 0 1.267823 -2.131246 0.333147 12 1 0 -1.101914 -1.283368 -1.246500 13 1 0 -1.268571 2.130569 0.332731 14 1 0 -1.086744 1.281930 -1.253881 15 1 0 1.108879 1.282026 -1.245357 16 1 0 1.283008 2.118986 0.348206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310997 3.7575263 2.3786712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7678768201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602795932 A.U. after 12 cycles Convg = 0.6980D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352145 -0.000128886 -0.000682119 2 6 -0.000002018 -0.000221725 0.000294141 3 6 -0.000322144 -0.000003918 0.000330671 4 6 -0.000469064 0.000047123 -0.000318189 5 6 -0.000083172 -0.000050859 -0.000171541 6 6 0.000454148 0.000203669 0.000372795 7 1 0.000006168 -0.000031760 0.000190032 8 1 0.000103408 -0.000018828 0.000060090 9 1 0.000056267 0.000057554 0.000153632 10 1 -0.000102902 -0.000123541 -0.000320594 11 1 0.000246718 0.000080312 0.000073194 12 1 0.000093874 -0.000042687 0.000154055 13 1 -0.000158535 0.000041049 -0.000042462 14 1 -0.000006770 0.000070216 0.000010470 15 1 -0.000012984 0.000068493 -0.000094695 16 1 -0.000155140 0.000053788 -0.000009479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682119 RMS 0.000208966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000575420 RMS 0.000154971 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06361 0.00331 0.01005 0.01728 0.01757 Eigenvalues --- 0.02377 0.04004 0.04550 0.05225 0.05421 Eigenvalues --- 0.06313 0.06418 0.06647 0.06776 0.07498 Eigenvalues --- 0.07554 0.08273 0.08352 0.08546 0.08808 Eigenvalues --- 0.10381 0.10891 0.14627 0.14980 0.15871 Eigenvalues --- 0.17867 0.19268 0.23710 0.35474 0.36550 Eigenvalues --- 0.36599 0.36744 0.36752 0.36861 0.36944 Eigenvalues --- 0.37016 0.37069 0.39143 0.42328 0.44135 Eigenvalues --- 0.45093 0.521061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 D42 1 0.55579 -0.55237 0.16141 -0.13584 0.13051 R13 D36 D3 D33 D4 1 -0.13003 0.12889 -0.12636 -0.12209 -0.11942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02524 -0.13584 0.00040 -0.06361 2 R2 -0.63369 0.55579 -0.00009 0.00331 3 R3 0.00173 -0.00128 0.00010 0.01005 4 R4 0.00144 0.00213 0.00017 0.01728 5 R5 -0.02505 0.10773 0.00008 0.01757 6 R6 0.00000 0.00279 -0.00002 0.02377 7 R7 0.63330 -0.55237 -0.00007 0.04004 8 R8 -0.00173 0.00094 -0.00008 0.04550 9 R9 -0.00144 0.00134 -0.00005 0.05225 10 R10 -0.02514 0.11432 -0.00012 0.05421 11 R11 -0.00144 0.00385 -0.00012 0.06313 12 R12 -0.00173 0.00105 -0.00005 0.06418 13 R13 0.02496 -0.13003 0.00005 0.06647 14 R14 0.00000 0.00181 -0.00013 0.06776 15 R15 0.00144 0.00338 0.00015 0.07498 16 R16 0.00173 -0.00257 -0.00018 0.07554 17 A1 0.12247 -0.09849 0.00008 0.08273 18 A2 0.02721 0.04767 -0.00012 0.08352 19 A3 -0.03994 0.04289 0.00006 0.08546 20 A4 -0.06090 -0.00540 -0.00016 0.08808 21 A5 0.00798 -0.10805 -0.00013 0.10381 22 A6 -0.02840 0.01743 -0.00040 0.10891 23 A7 -0.00042 0.02724 -0.00029 0.14627 24 A8 0.00293 -0.00542 -0.00008 0.14980 25 A9 -0.00252 -0.02243 -0.00001 0.15871 26 A10 -0.12249 0.09987 -0.00032 0.17867 27 A11 -0.02735 -0.06153 0.00003 0.19268 28 A12 0.03996 -0.02263 -0.00034 0.23710 29 A13 0.06089 0.03059 -0.00010 0.35474 30 A14 -0.00802 0.07297 -0.00007 0.36550 31 A15 0.02844 -0.01935 0.00005 0.36599 32 A16 -0.12232 0.10619 -0.00008 0.36744 33 A17 -0.00825 0.08881 0.00011 0.36752 34 A18 0.06096 0.01157 -0.00013 0.36861 35 A19 0.04044 -0.02779 -0.00005 0.36944 36 A20 -0.02775 -0.05292 -0.00003 0.37016 37 A21 0.02840 -0.02503 -0.00012 0.37069 38 A22 0.00044 -0.00184 -0.00007 0.39143 39 A23 -0.00293 -0.01228 0.00002 0.42328 40 A24 0.00249 0.00464 -0.00022 0.44135 41 A25 0.12227 -0.08732 -0.00005 0.45093 42 A26 0.00832 -0.07700 -0.00105 0.52106 43 A27 -0.06096 -0.05125 0.000001000.00000 44 A28 -0.04004 0.04205 0.000001000.00000 45 A29 0.02765 0.05232 0.000001000.00000 46 A30 -0.02823 0.01481 0.000001000.00000 47 D1 0.06169 -0.07324 0.000001000.00000 48 D2 0.06223 -0.06630 0.000001000.00000 49 D3 0.08505 -0.12636 0.000001000.00000 50 D4 0.08559 -0.11942 0.000001000.00000 51 D5 -0.00778 0.09994 0.000001000.00000 52 D6 -0.00724 0.10687 0.000001000.00000 53 D7 0.00039 0.01476 0.000001000.00000 54 D8 0.01889 0.00805 0.000001000.00000 55 D9 0.05352 0.01666 0.000001000.00000 56 D10 -0.05330 0.00425 0.000001000.00000 57 D11 -0.03480 -0.00246 0.000001000.00000 58 D12 -0.00017 0.00614 0.000001000.00000 59 D13 -0.01873 0.01193 0.000001000.00000 60 D14 -0.00024 0.00522 0.000001000.00000 61 D15 0.03439 0.01383 0.000001000.00000 62 D16 0.06154 -0.02579 0.000001000.00000 63 D17 0.08506 -0.10485 0.000001000.00000 64 D18 -0.00774 0.11296 0.000001000.00000 65 D19 0.06210 -0.02926 0.000001000.00000 66 D20 0.08563 -0.10832 0.000001000.00000 67 D21 -0.00718 0.10949 0.000001000.00000 68 D22 -0.00042 -0.01518 0.000001000.00000 69 D23 0.01859 -0.00038 0.000001000.00000 70 D24 0.05340 -0.00417 0.000001000.00000 71 D25 -0.05386 -0.03011 0.000001000.00000 72 D26 -0.03485 -0.01531 0.000001000.00000 73 D27 -0.00004 -0.01910 0.000001000.00000 74 D28 -0.01915 -0.02961 0.000001000.00000 75 D29 -0.00014 -0.01482 0.000001000.00000 76 D30 0.03467 -0.01860 0.000001000.00000 77 D31 -0.06186 0.03759 0.000001000.00000 78 D32 -0.06234 0.06502 0.000001000.00000 79 D33 0.00753 -0.12209 0.000001000.00000 80 D34 0.00704 -0.09466 0.000001000.00000 81 D35 -0.08514 0.10146 0.000001000.00000 82 D36 -0.08563 0.12889 0.000001000.00000 83 D37 -0.06181 0.06089 0.000001000.00000 84 D38 0.00771 -0.06869 0.000001000.00000 85 D39 -0.08487 0.16141 0.000001000.00000 86 D40 -0.06243 0.03000 0.000001000.00000 87 D41 0.00709 -0.09959 0.000001000.00000 88 D42 -0.08549 0.13051 0.000001000.00000 RFO step: Lambda0=2.525910071D-06 Lambda=-1.37665952D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393530 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.00043 0.00000 -0.00014 -0.00014 2.61060 R2 4.04790 0.00008 0.00000 -0.00515 -0.00516 4.04274 R3 2.02966 -0.00006 0.00000 -0.00020 -0.00020 2.02947 R4 2.03000 0.00002 0.00000 0.00007 0.00007 2.03006 R5 2.61237 -0.00058 0.00000 -0.00180 -0.00180 2.61056 R6 2.03411 -0.00002 0.00000 -0.00013 -0.00013 2.03398 R7 4.04224 -0.00040 0.00000 0.00180 0.00180 4.04405 R8 2.02972 -0.00012 0.00000 -0.00030 -0.00030 2.02942 R9 2.03033 -0.00007 0.00000 -0.00025 -0.00025 2.03007 R10 2.61244 -0.00052 0.00000 -0.00190 -0.00190 2.61054 R11 2.03035 -0.00007 0.00000 -0.00028 -0.00028 2.03007 R12 2.02972 -0.00012 0.00000 -0.00028 -0.00028 2.02944 R13 2.61032 -0.00057 0.00000 0.00003 0.00003 2.61035 R14 2.03388 0.00009 0.00000 0.00022 0.00022 2.03410 R15 2.02985 0.00014 0.00000 0.00027 0.00027 2.03012 R16 2.02967 -0.00014 0.00000 -0.00029 -0.00029 2.02939 A1 1.80568 -0.00007 0.00000 -0.00040 -0.00041 1.80527 A2 2.08664 0.00007 0.00000 0.00123 0.00123 2.08788 A3 2.07544 0.00001 0.00000 -0.00110 -0.00110 2.07433 A4 1.76717 -0.00011 0.00000 -0.00266 -0.00266 1.76451 A5 1.59282 -0.00004 0.00000 0.00154 0.00154 1.59436 A6 2.00097 0.00003 0.00000 0.00064 0.00065 2.00162 A7 2.12427 -0.00013 0.00000 -0.00102 -0.00103 2.12324 A8 2.04915 0.00017 0.00000 0.00113 0.00113 2.05029 A9 2.05016 -0.00004 0.00000 -0.00013 -0.00013 2.05003 A10 1.80564 0.00002 0.00000 -0.00078 -0.00078 1.80485 A11 2.08875 -0.00006 0.00000 -0.00037 -0.00037 2.08838 A12 2.07349 0.00000 0.00000 0.00043 0.00043 2.07392 A13 1.76354 0.00002 0.00000 0.00035 0.00035 1.76389 A14 1.59601 0.00001 0.00000 -0.00088 -0.00088 1.59513 A15 2.00101 0.00004 0.00000 0.00065 0.00065 2.00167 A16 1.80361 0.00023 0.00000 0.00026 0.00025 1.80386 A17 1.59824 -0.00019 0.00000 -0.00226 -0.00226 1.59598 A18 1.76458 -0.00001 0.00000 -0.00056 -0.00056 1.76402 A19 2.07366 0.00007 0.00000 0.00098 0.00098 2.07463 A20 2.08824 -0.00015 0.00000 -0.00049 -0.00049 2.08775 A21 2.00084 0.00007 0.00000 0.00083 0.00083 2.00168 A22 2.12447 -0.00030 0.00000 -0.00033 -0.00033 2.12414 A23 2.04928 0.00011 0.00000 0.00037 0.00037 2.04965 A24 2.04898 0.00019 0.00000 0.00096 0.00096 2.04994 A25 1.80167 0.00012 0.00000 0.00230 0.00230 1.80397 A26 1.60003 -0.00034 0.00000 -0.00393 -0.00393 1.59610 A27 1.76028 0.00013 0.00000 0.00338 0.00338 1.76366 A28 2.07299 0.00015 0.00000 0.00146 0.00146 2.07445 A29 2.09055 -0.00017 0.00000 -0.00260 -0.00260 2.08795 A30 2.00147 0.00007 0.00000 0.00024 0.00024 2.00171 D1 1.12361 0.00003 0.00000 0.00498 0.00498 1.12859 D2 -1.64460 0.00005 0.00000 0.00507 0.00507 -1.63953 D3 3.06947 -0.00012 0.00000 0.00198 0.00198 3.07145 D4 0.30125 -0.00010 0.00000 0.00207 0.00207 0.30332 D5 -0.60589 0.00011 0.00000 0.00376 0.00376 -0.60214 D6 2.90908 0.00013 0.00000 0.00384 0.00385 2.91292 D7 0.00861 0.00003 0.00000 -0.00692 -0.00693 0.00168 D8 -2.08758 -0.00005 0.00000 -0.00770 -0.00770 -2.09528 D9 2.17934 -0.00006 0.00000 -0.00747 -0.00747 2.17187 D10 -2.16231 0.00003 0.00000 -0.00699 -0.00700 -2.16931 D11 2.02468 -0.00005 0.00000 -0.00777 -0.00777 2.01691 D12 0.00842 -0.00006 0.00000 -0.00754 -0.00754 0.00088 D13 2.10593 0.00002 0.00000 -0.00769 -0.00770 2.09824 D14 0.00974 -0.00006 0.00000 -0.00847 -0.00847 0.00127 D15 -2.00652 -0.00007 0.00000 -0.00824 -0.00824 -2.01476 D16 -1.13088 -0.00005 0.00000 0.00075 0.00075 -1.13012 D17 -3.07319 -0.00006 0.00000 0.00105 0.00105 -3.07214 D18 0.60175 -0.00002 0.00000 -0.00062 -0.00062 0.60113 D19 1.63713 -0.00002 0.00000 0.00092 0.00092 1.63805 D20 -0.30518 -0.00003 0.00000 0.00122 0.00122 -0.30397 D21 -2.91343 0.00000 0.00000 -0.00045 -0.00045 -2.91387 D22 0.00591 -0.00005 0.00000 -0.00408 -0.00408 0.00183 D23 2.10261 0.00000 0.00000 -0.00368 -0.00368 2.09893 D24 -2.16483 0.00003 0.00000 -0.00341 -0.00341 -2.16824 D25 2.17760 -0.00009 0.00000 -0.00466 -0.00466 2.17294 D26 -2.00889 -0.00004 0.00000 -0.00425 -0.00425 -2.01314 D27 0.00685 -0.00002 0.00000 -0.00399 -0.00399 0.00287 D28 -2.09030 -0.00005 0.00000 -0.00415 -0.00415 -2.09445 D29 0.00639 0.00000 0.00000 -0.00374 -0.00374 0.00265 D30 2.02214 0.00002 0.00000 -0.00348 -0.00348 2.01866 D31 1.13032 -0.00007 0.00000 -0.00048 -0.00048 1.12984 D32 -1.63510 -0.00010 0.00000 -0.00368 -0.00368 -1.63877 D33 -0.60380 0.00000 0.00000 0.00174 0.00174 -0.60207 D34 2.91397 -0.00003 0.00000 -0.00146 -0.00146 2.91251 D35 3.07225 0.00001 0.00000 -0.00122 -0.00123 3.07103 D36 0.30684 -0.00002 0.00000 -0.00443 -0.00443 0.30241 D37 -1.13663 0.00015 0.00000 0.00499 0.00499 -1.13164 D38 0.59825 -0.00012 0.00000 0.00217 0.00217 0.60042 D39 -3.07295 -0.00001 0.00000 0.00039 0.00040 -3.07255 D40 1.62885 0.00017 0.00000 0.00807 0.00807 1.63691 D41 -2.91947 -0.00011 0.00000 0.00525 0.00525 -2.91421 D42 -0.30748 0.00000 0.00000 0.00347 0.00348 -0.30400 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.013991 0.001800 NO RMS Displacement 0.003935 0.001200 NO Predicted change in Energy=-5.627296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145083 -0.341899 -2.250906 2 6 0 0.101557 0.164564 -2.563697 3 6 0 1.260224 -0.526560 -2.266632 4 6 0 1.270497 -0.581890 -0.127355 5 6 0 0.113389 0.090734 0.214769 6 6 0 -1.135538 -0.400425 -0.112402 7 1 0 -2.021020 0.250758 -2.437597 8 1 0 0.182304 1.227264 -2.714203 9 1 0 0.194268 1.144408 0.419378 10 1 0 -1.290622 -1.463464 -0.113611 11 1 0 -2.010261 0.180251 0.113314 12 1 0 -1.301755 -1.403319 -2.304574 13 1 0 2.214085 -0.075075 -2.465687 14 1 0 1.251648 -1.599442 -2.320486 15 1 0 1.265023 -1.656140 -0.128057 16 1 0 2.225040 -0.138338 0.085823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381469 0.000000 3 C 2.412436 1.381451 0.000000 4 C 3.225228 2.803458 2.140017 0.000000 5 C 2.801870 2.779472 2.802433 1.381438 0.000000 6 C 2.139326 2.803295 3.224328 2.412915 1.381339 7 H 1.073947 2.128066 3.376390 4.106654 3.408278 8 H 2.106864 1.076338 2.106686 3.339009 3.142503 9 H 3.336673 3.141246 3.338120 2.106488 1.076399 10 H 2.418081 3.254467 3.467002 2.708633 2.120050 11 H 2.571129 3.409752 4.106068 3.376708 2.127956 12 H 1.074262 2.120068 2.708114 3.468647 3.252987 13 H 3.376586 2.128334 1.073924 2.571967 3.409583 14 H 2.707504 2.119807 1.074268 2.417766 3.252668 15 H 3.470206 3.255911 2.418570 1.074264 2.120226 16 H 4.106028 3.408942 2.572087 1.073934 2.127949 6 7 8 9 10 6 C 0.000000 7 H 2.571896 0.000000 8 H 3.339977 2.425843 0.000000 9 H 2.106581 3.724032 3.134699 0.000000 10 H 1.074292 2.978749 4.021517 3.047946 0.000000 11 H 1.073906 2.551907 3.728059 2.425535 1.808639 12 H 2.416412 1.808593 3.047982 4.018572 2.191816 13 H 4.106553 4.247713 2.426104 3.726983 4.443293 14 H 3.465824 3.761291 3.047750 4.019157 3.369261 15 H 2.709199 4.446157 4.021747 3.047831 2.562938 16 H 3.376605 4.954601 3.725290 2.425022 3.762394 11 12 13 14 15 11 H 0.000000 12 H 2.975879 0.000000 13 H 4.955959 3.761824 0.000000 14 H 4.441930 2.560974 1.808608 0.000000 15 H 3.762722 3.374833 2.977415 2.193203 0.000000 16 H 4.247355 4.444374 2.552318 2.978698 1.808618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070669 -1.205414 -0.177688 2 6 0 -1.390245 0.001496 0.413664 3 6 0 -1.068562 1.207021 -0.179326 4 6 0 1.071454 1.205686 -0.177386 5 6 0 1.389225 -0.001596 0.414106 6 6 0 1.068655 -1.207227 -0.179009 7 1 0 -1.277867 -2.122377 0.341551 8 1 0 -1.568749 0.002517 1.475096 9 1 0 1.565946 -0.002378 1.475899 10 1 0 1.095112 -1.281225 -1.250424 11 1 0 1.274038 -2.125113 0.339235 12 1 0 -1.096704 -1.280731 -1.248990 13 1 0 -1.274538 2.125333 0.337963 14 1 0 -1.093682 1.280240 -1.250801 15 1 0 1.099519 1.281709 -1.248590 16 1 0 1.277773 2.122239 0.342898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352527 3.7592692 2.3804794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8406584486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802081 A.U. after 11 cycles Convg = 0.3224D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101740 -0.000041815 -0.000018999 2 6 0.000118012 -0.000042358 0.000056456 3 6 -0.000015920 -0.000039829 -0.000093783 4 6 -0.000044350 0.000050910 0.000030679 5 6 0.000161113 0.000019265 0.000139809 6 6 -0.000073455 0.000008884 -0.000043904 7 1 -0.000011590 -0.000017183 0.000003293 8 1 -0.000018837 0.000021420 0.000019245 9 1 -0.000024490 -0.000008834 -0.000039808 10 1 0.000006938 0.000029693 -0.000010839 11 1 -0.000027803 -0.000002736 0.000016253 12 1 0.000002740 0.000016476 -0.000030615 13 1 0.000001139 0.000012573 -0.000001039 14 1 0.000029546 0.000003488 0.000030829 15 1 -0.000013203 0.000011063 -0.000071645 16 1 0.000011901 -0.000021017 0.000014068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161113 RMS 0.000049198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105314 RMS 0.000024540 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06448 0.00229 0.00931 0.01682 0.01827 Eigenvalues --- 0.02384 0.03960 0.04521 0.05193 0.05403 Eigenvalues --- 0.06277 0.06395 0.06645 0.06762 0.07387 Eigenvalues --- 0.07486 0.08266 0.08329 0.08524 0.08821 Eigenvalues --- 0.10301 0.10851 0.14334 0.14985 0.15900 Eigenvalues --- 0.17704 0.19265 0.23816 0.35475 0.36552 Eigenvalues --- 0.36602 0.36744 0.36751 0.36864 0.36945 Eigenvalues --- 0.37020 0.37079 0.39146 0.42332 0.44171 Eigenvalues --- 0.45094 0.523601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R13 1 0.56513 -0.54251 0.16031 -0.13666 -0.13089 D42 D36 D3 D33 D4 1 0.12862 0.12854 -0.12371 -0.12356 -0.11807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02512 -0.13666 -0.00004 -0.06448 2 R2 -0.63340 0.56513 -0.00003 0.00229 3 R3 0.00173 -0.00186 0.00001 0.00931 4 R4 0.00144 0.00225 0.00004 0.01682 5 R5 -0.02507 0.10900 0.00003 0.01827 6 R6 0.00000 0.00316 0.00000 0.02384 7 R7 0.63350 -0.54251 -0.00003 0.03960 8 R8 -0.00173 0.00088 0.00005 0.04521 9 R9 -0.00144 0.00186 -0.00001 0.05193 10 R10 -0.02512 0.11606 -0.00001 0.05403 11 R11 -0.00144 0.00379 0.00001 0.06277 12 R12 -0.00173 0.00165 0.00000 0.06395 13 R13 0.02507 -0.13089 -0.00002 0.06645 14 R14 0.00000 0.00189 -0.00001 0.06762 15 R15 0.00144 0.00316 0.00004 0.07387 16 R16 0.00173 -0.00239 0.00002 0.07486 17 A1 0.12244 -0.09981 0.00000 0.08266 18 A2 0.02747 0.04589 0.00000 0.08329 19 A3 -0.04001 0.04482 -0.00001 0.08524 20 A4 -0.06096 -0.00457 -0.00004 0.08821 21 A5 0.00812 -0.10852 0.00004 0.10301 22 A6 -0.02843 0.01756 -0.00002 0.10851 23 A7 -0.00012 0.02701 -0.00009 0.14334 24 A8 0.00275 -0.00484 0.00001 0.14985 25 A9 -0.00263 -0.02236 -0.00008 0.15900 26 A10 -0.12244 0.09756 -0.00002 0.17704 27 A11 -0.02740 -0.05696 0.00000 0.19265 28 A12 0.03994 -0.02670 0.00002 0.23816 29 A13 0.06096 0.02781 0.00000 0.35475 30 A14 -0.00814 0.07649 0.00002 0.36552 31 A15 0.02839 -0.01886 0.00001 0.36602 32 A16 -0.12241 0.10361 0.00000 0.36744 33 A17 -0.00814 0.09313 -0.00003 0.36751 34 A18 0.06092 0.00997 0.00001 0.36864 35 A19 0.04006 -0.02937 0.00002 0.36945 36 A20 -0.02753 -0.05051 -0.00001 0.37020 37 A21 0.02836 -0.02537 0.00001 0.37079 38 A22 0.00011 0.00114 0.00001 0.39146 39 A23 -0.00272 -0.01420 0.00001 0.42332 40 A24 0.00262 0.00354 -0.00009 0.44171 41 A25 0.12242 -0.09028 0.00006 0.45094 42 A26 0.00812 -0.07481 0.00009 0.52360 43 A27 -0.06091 -0.05298 0.000001000.00000 44 A28 -0.04002 0.04358 0.000001000.00000 45 A29 0.02752 0.05312 0.000001000.00000 46 A30 -0.02839 0.01425 0.000001000.00000 47 D1 0.06176 -0.06973 0.000001000.00000 48 D2 0.06230 -0.06409 0.000001000.00000 49 D3 0.08512 -0.12371 0.000001000.00000 50 D4 0.08565 -0.11807 0.000001000.00000 51 D5 -0.00769 0.10398 0.000001000.00000 52 D6 -0.00716 0.10962 0.000001000.00000 53 D7 0.00012 0.01631 0.000001000.00000 54 D8 0.01898 0.00767 0.000001000.00000 55 D9 0.05364 0.01657 0.000001000.00000 56 D10 -0.05349 0.00765 0.000001000.00000 57 D11 -0.03464 -0.00099 0.000001000.00000 58 D12 0.00002 0.00791 0.000001000.00000 59 D13 -0.01888 0.01498 0.000001000.00000 60 D14 -0.00002 0.00634 0.000001000.00000 61 D15 0.03463 0.01524 0.000001000.00000 62 D16 0.06174 -0.03217 0.000001000.00000 63 D17 0.08505 -0.10828 0.000001000.00000 64 D18 -0.00773 0.10806 0.000001000.00000 65 D19 0.06230 -0.03424 0.000001000.00000 66 D20 0.08561 -0.11035 0.000001000.00000 67 D21 -0.00716 0.10599 0.000001000.00000 68 D22 -0.00006 -0.01093 0.000001000.00000 69 D23 0.01885 0.00273 0.000001000.00000 70 D24 0.05348 -0.00079 0.000001000.00000 71 D25 -0.05351 -0.02297 0.000001000.00000 72 D26 -0.03460 -0.00931 0.000001000.00000 73 D27 0.00003 -0.01283 0.000001000.00000 74 D28 -0.01892 -0.02151 0.000001000.00000 75 D29 -0.00001 -0.00786 0.000001000.00000 76 D30 0.03463 -0.01138 0.000001000.00000 77 D31 -0.06183 0.03932 0.000001000.00000 78 D32 -0.06237 0.06740 0.000001000.00000 79 D33 0.00770 -0.12356 0.000001000.00000 80 D34 0.00717 -0.09547 0.000001000.00000 81 D35 -0.08503 0.10046 0.000001000.00000 82 D36 -0.08557 0.12854 0.000001000.00000 83 D37 -0.06180 0.05622 0.000001000.00000 84 D38 0.00771 -0.07220 0.000001000.00000 85 D39 -0.08503 0.16031 0.000001000.00000 86 D40 -0.06235 0.02453 0.000001000.00000 87 D41 0.00716 -0.10389 0.000001000.00000 88 D42 -0.08558 0.12862 0.000001000.00000 RFO step: Lambda0=3.126487468D-08 Lambda=-8.77919554D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176634 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 0.00009 0.00000 -0.00003 -0.00003 2.61056 R2 4.04274 0.00002 0.00000 0.00180 0.00180 4.04454 R3 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02944 R4 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R5 2.61056 -0.00001 0.00000 0.00012 0.00012 2.61068 R6 2.03398 0.00002 0.00000 0.00007 0.00007 2.03406 R7 4.04405 0.00002 0.00000 0.00045 0.00045 4.04450 R8 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R9 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R10 2.61054 -0.00002 0.00000 0.00007 0.00007 2.61061 R11 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R13 2.61035 0.00011 0.00000 0.00026 0.00026 2.61062 R14 2.03410 -0.00002 0.00000 -0.00008 -0.00008 2.03402 R15 2.03012 -0.00003 0.00000 -0.00013 -0.00013 2.02999 R16 2.02939 0.00002 0.00000 0.00009 0.00009 2.02948 A1 1.80527 -0.00003 0.00000 -0.00090 -0.00090 1.80438 A2 2.08788 0.00003 0.00000 0.00019 0.00019 2.08806 A3 2.07433 -0.00002 0.00000 0.00007 0.00007 2.07440 A4 1.76451 0.00000 0.00000 -0.00045 -0.00045 1.76406 A5 1.59436 0.00004 0.00000 0.00074 0.00074 1.59509 A6 2.00162 -0.00001 0.00000 0.00009 0.00009 2.00171 A7 2.12324 0.00005 0.00000 0.00050 0.00050 2.12375 A8 2.05029 -0.00004 0.00000 -0.00037 -0.00037 2.04992 A9 2.05003 0.00000 0.00000 -0.00006 -0.00006 2.04996 A10 1.80485 -0.00003 0.00000 -0.00037 -0.00037 1.80449 A11 2.08838 0.00001 0.00000 -0.00036 -0.00036 2.08802 A12 2.07392 0.00001 0.00000 0.00056 0.00056 2.07449 A13 1.76389 0.00000 0.00000 0.00017 0.00017 1.76406 A14 1.59513 0.00000 0.00000 -0.00024 -0.00024 1.59489 A15 2.00167 -0.00001 0.00000 0.00005 0.00005 2.00172 A16 1.80386 0.00004 0.00000 0.00023 0.00022 1.80409 A17 1.59598 -0.00007 0.00000 -0.00048 -0.00048 1.59550 A18 1.76402 0.00001 0.00000 -0.00037 -0.00037 1.76365 A19 2.07463 0.00002 0.00000 -0.00033 -0.00033 2.07431 A20 2.08775 -0.00001 0.00000 0.00048 0.00048 2.08823 A21 2.00168 0.00000 0.00000 0.00013 0.00013 2.00180 A22 2.12414 -0.00001 0.00000 -0.00018 -0.00018 2.12396 A23 2.04965 0.00002 0.00000 0.00029 0.00029 2.04994 A24 2.04994 -0.00002 0.00000 -0.00001 -0.00001 2.04992 A25 1.80397 0.00002 0.00000 0.00022 0.00022 1.80419 A26 1.59610 -0.00003 0.00000 -0.00105 -0.00105 1.59505 A27 1.76366 0.00002 0.00000 0.00081 0.00081 1.76448 A28 2.07445 0.00000 0.00000 -0.00010 -0.00010 2.07435 A29 2.08795 0.00000 0.00000 0.00014 0.00014 2.08809 A30 2.00171 0.00000 0.00000 -0.00007 -0.00007 2.00164 D1 1.12859 0.00002 0.00000 0.00210 0.00210 1.13069 D2 -1.63953 0.00001 0.00000 0.00191 0.00191 -1.63763 D3 3.07145 0.00001 0.00000 0.00100 0.00100 3.07245 D4 0.30332 0.00000 0.00000 0.00081 0.00081 0.30413 D5 -0.60214 0.00000 0.00000 0.00174 0.00174 -0.60040 D6 2.91292 -0.00001 0.00000 0.00154 0.00154 2.91447 D7 0.00168 0.00000 0.00000 -0.00271 -0.00271 -0.00103 D8 -2.09528 0.00001 0.00000 -0.00234 -0.00234 -2.09762 D9 2.17187 0.00002 0.00000 -0.00213 -0.00213 2.16974 D10 -2.16931 -0.00001 0.00000 -0.00237 -0.00237 -2.17168 D11 2.01691 0.00000 0.00000 -0.00199 -0.00199 2.01492 D12 0.00088 0.00000 0.00000 -0.00178 -0.00178 -0.00090 D13 2.09824 -0.00001 0.00000 -0.00258 -0.00258 2.09566 D14 0.00127 0.00000 0.00000 -0.00220 -0.00220 -0.00093 D15 -2.01476 0.00001 0.00000 -0.00199 -0.00199 -2.01675 D16 -1.13012 -0.00002 0.00000 0.00039 0.00039 -1.12974 D17 -3.07214 0.00000 0.00000 0.00061 0.00061 -3.07154 D18 0.60113 -0.00003 0.00000 0.00007 0.00007 0.60120 D19 1.63805 -0.00002 0.00000 0.00052 0.00052 1.63857 D20 -0.30397 0.00000 0.00000 0.00074 0.00074 -0.30323 D21 -2.91387 -0.00003 0.00000 0.00020 0.00020 -2.91367 D22 0.00183 -0.00001 0.00000 -0.00284 -0.00284 -0.00100 D23 2.09893 0.00000 0.00000 -0.00327 -0.00327 2.09566 D24 -2.16824 -0.00002 0.00000 -0.00330 -0.00330 -2.17154 D25 2.17294 -0.00002 0.00000 -0.00331 -0.00331 2.16963 D26 -2.01314 -0.00001 0.00000 -0.00375 -0.00375 -2.01690 D27 0.00287 -0.00002 0.00000 -0.00378 -0.00378 -0.00091 D28 -2.09445 -0.00002 0.00000 -0.00329 -0.00329 -2.09774 D29 0.00265 -0.00001 0.00000 -0.00373 -0.00373 -0.00108 D30 2.01866 -0.00002 0.00000 -0.00376 -0.00376 2.01491 D31 1.12984 -0.00003 0.00000 0.00120 0.00120 1.13104 D32 -1.63877 0.00000 0.00000 0.00090 0.00090 -1.63787 D33 -0.60207 0.00002 0.00000 0.00174 0.00174 -0.60032 D34 2.91251 0.00005 0.00000 0.00144 0.00144 2.91395 D35 3.07103 -0.00001 0.00000 0.00113 0.00113 3.07215 D36 0.30241 0.00002 0.00000 0.00082 0.00082 0.30324 D37 -1.13164 0.00004 0.00000 0.00156 0.00156 -1.13008 D38 0.60042 0.00002 0.00000 0.00041 0.00041 0.60083 D39 -3.07255 0.00001 0.00000 0.00032 0.00032 -3.07223 D40 1.63691 0.00002 0.00000 0.00192 0.00192 1.63883 D41 -2.91421 -0.00001 0.00000 0.00077 0.00077 -2.91344 D42 -0.30400 -0.00001 0.00000 0.00068 0.00068 -0.30332 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005628 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-4.233734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145044 -0.343474 -2.251418 2 6 0 0.101235 0.164245 -2.563535 3 6 0 1.260834 -0.525649 -2.266957 4 6 0 1.270063 -0.582871 -0.127486 5 6 0 0.113829 0.091139 0.215016 6 6 0 -1.135804 -0.398803 -0.111876 7 1 0 -2.021596 0.248070 -2.438673 8 1 0 0.180714 1.227175 -2.713361 9 1 0 0.195750 1.144633 0.419906 10 1 0 -1.291959 -1.461617 -0.112622 11 1 0 -2.009988 0.182821 0.113719 12 1 0 -1.300436 -1.405096 -2.304309 13 1 0 2.213955 -0.072245 -2.465279 14 1 0 1.254232 -1.598494 -2.321511 15 1 0 1.262526 -1.657090 -0.129643 16 1 0 2.225442 -0.141317 0.086105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412815 1.381515 0.000000 4 C 3.225080 2.803333 2.140256 0.000000 5 C 2.803025 2.779541 2.802898 1.381475 0.000000 6 C 2.140278 2.803199 3.225576 2.412949 1.381479 7 H 1.073934 2.128151 3.376755 4.106953 3.409800 8 H 2.106648 1.076376 2.106734 3.339116 3.141727 9 H 3.338886 3.141817 3.338185 2.106669 1.076356 10 H 2.417907 3.254442 3.468998 2.708574 2.120056 11 H 2.572740 3.409589 4.107045 3.376862 2.128207 12 H 1.074237 2.120073 2.708306 3.467287 3.253592 13 H 3.376711 2.128185 1.073941 2.572343 3.408990 14 H 2.708599 2.120195 1.074251 2.417744 3.254128 15 H 3.467551 3.254181 2.418320 1.074247 2.120046 16 H 4.106709 3.409724 2.571980 1.073937 2.128277 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338376 2.425752 0.000000 9 H 2.106661 3.727186 3.134390 0.000000 10 H 1.074225 2.977568 4.020226 3.047852 0.000000 11 H 1.073953 2.553252 3.725887 2.425719 1.808583 12 H 2.417952 1.808614 3.047947 4.020079 2.192432 13 H 4.106828 4.247730 2.425718 3.725351 4.444861 14 H 3.469008 3.762257 3.048015 4.020012 3.373575 15 H 2.708429 4.443727 4.020560 3.047895 2.562009 16 H 3.376903 4.956154 3.727022 2.425849 3.762286 11 12 13 14 15 11 H 0.000000 12 H 2.978557 0.000000 13 H 4.955602 3.762094 0.000000 14 H 4.445060 2.562035 1.808639 0.000000 15 H 3.762159 3.370674 2.978616 2.192667 0.000000 16 H 4.247905 4.443313 2.552345 2.977117 1.808680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069418 -1.206843 -0.178869 2 6 0 -1.389908 -0.000879 0.413874 3 6 0 -1.070766 1.205972 -0.177939 4 6 0 1.069490 1.206912 -0.178815 5 6 0 1.389633 0.000857 0.413987 6 6 0 1.070860 -1.206036 -0.177854 7 1 0 -1.275583 -2.124647 0.339266 8 1 0 -1.567320 -0.001426 1.475528 9 1 0 1.567069 0.001371 1.475616 10 1 0 1.097450 -1.281064 -1.249126 11 1 0 1.277668 -2.123158 0.341273 12 1 0 -1.094981 -1.280893 -1.250245 13 1 0 -1.277218 2.123082 0.341325 14 1 0 -1.097115 1.281141 -1.249233 15 1 0 1.095551 1.280945 -1.250191 16 1 0 1.275126 2.124746 0.339487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345972 3.7582343 2.3799146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8222104925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802386 A.U. after 10 cycles Convg = 0.6569D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012492 0.000035674 -0.000006525 2 6 0.000033320 -0.000063566 0.000014862 3 6 -0.000046869 0.000029424 0.000015365 4 6 -0.000069259 0.000057028 -0.000040058 5 6 0.000004788 -0.000044645 0.000070773 6 6 0.000064775 0.000015152 -0.000002364 7 1 -0.000006019 -0.000002742 0.000014850 8 1 0.000002473 -0.000008167 0.000003792 9 1 0.000003973 0.000014089 -0.000026363 10 1 -0.000005875 -0.000017351 -0.000013507 11 1 0.000013553 0.000000025 -0.000021109 12 1 -0.000001745 -0.000005787 -0.000002750 13 1 -0.000001564 -0.000011796 -0.000006026 14 1 -0.000003951 0.000008228 -0.000002175 15 1 0.000011892 -0.000000341 -0.000018460 16 1 -0.000011983 -0.000005226 0.000019695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070773 RMS 0.000027007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068262 RMS 0.000015439 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06492 0.00292 0.00976 0.01666 0.01793 Eigenvalues --- 0.02374 0.03925 0.04485 0.05171 0.05400 Eigenvalues --- 0.06282 0.06390 0.06643 0.06760 0.07346 Eigenvalues --- 0.07477 0.08264 0.08322 0.08508 0.08810 Eigenvalues --- 0.10270 0.10828 0.14164 0.14986 0.15922 Eigenvalues --- 0.17591 0.19263 0.23743 0.35476 0.36553 Eigenvalues --- 0.36603 0.36745 0.36752 0.36867 0.36946 Eigenvalues --- 0.37021 0.37083 0.39148 0.42332 0.44171 Eigenvalues --- 0.45094 0.524651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R13 1 0.57080 -0.53870 0.15971 -0.13731 -0.13160 D36 D33 D42 D3 R10 1 0.13011 -0.12571 0.12416 -0.12142 0.11582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02508 -0.13731 0.00000 -0.06492 2 R2 -0.63347 0.57080 0.00001 0.00292 3 R3 0.00173 -0.00239 0.00001 0.00976 4 R4 0.00144 0.00236 -0.00001 0.01666 5 R5 -0.02511 0.10859 -0.00001 0.01793 6 R6 0.00000 0.00402 0.00001 0.02374 7 R7 0.63345 -0.53870 0.00001 0.03925 8 R8 -0.00173 0.00081 0.00002 0.04485 9 R9 -0.00144 0.00213 -0.00001 0.05171 10 R10 -0.02508 0.11582 0.00001 0.05400 11 R11 -0.00144 0.00363 -0.00003 0.06282 12 R12 -0.00173 0.00196 0.00001 0.06390 13 R13 0.02511 -0.13160 -0.00001 0.06643 14 R14 0.00000 0.00214 0.00001 0.06760 15 R15 0.00144 0.00275 0.00001 0.07346 16 R16 0.00173 -0.00211 0.00002 0.07477 17 A1 0.12243 -0.10163 0.00001 0.08264 18 A2 0.02746 0.04563 -0.00002 0.08322 19 A3 -0.03995 0.04467 -0.00001 0.08508 20 A4 -0.06093 -0.00182 -0.00001 0.08810 21 A5 0.00811 -0.10639 0.00001 0.10270 22 A6 -0.02839 0.01632 -0.00002 0.10828 23 A7 0.00006 0.02990 -0.00005 0.14164 24 A8 0.00265 -0.00696 0.00000 0.14986 25 A9 -0.00272 -0.02317 -0.00001 0.15922 26 A10 -0.12242 0.09653 -0.00004 0.17591 27 A11 -0.02750 -0.05542 -0.00001 0.19263 28 A12 0.03999 -0.02686 -0.00001 0.23743 29 A13 0.06094 0.02577 0.00000 0.35476 30 A14 -0.00812 0.07884 -0.00001 0.36553 31 A15 0.02840 -0.01981 0.00000 0.36603 32 A16 -0.12242 0.10549 0.00000 0.36745 33 A17 -0.00813 0.09105 0.00002 0.36752 34 A18 0.06093 0.00941 -0.00001 0.36867 35 A19 0.03997 -0.02848 -0.00001 0.36946 36 A20 -0.02751 -0.05035 -0.00001 0.37021 37 A21 0.02839 -0.02600 -0.00001 0.37083 38 A22 -0.00007 0.00166 -0.00001 0.39148 39 A23 -0.00264 -0.01447 -0.00001 0.42332 40 A24 0.00270 0.00203 -0.00004 0.44171 41 A25 0.12242 -0.08824 0.00000 0.45094 42 A26 0.00813 -0.07785 -0.00010 0.52465 43 A27 -0.06095 -0.05040 0.000001000.00000 44 A28 -0.03999 0.04486 0.000001000.00000 45 A29 0.02748 0.05188 0.000001000.00000 46 A30 -0.02839 0.01334 0.000001000.00000 47 D1 0.06177 -0.06946 0.000001000.00000 48 D2 0.06232 -0.06351 0.000001000.00000 49 D3 0.08504 -0.12142 0.000001000.00000 50 D4 0.08560 -0.11547 0.000001000.00000 51 D5 -0.00773 0.10288 0.000001000.00000 52 D6 -0.00718 0.10883 0.000001000.00000 53 D7 -0.00005 0.01658 0.000001000.00000 54 D8 0.01891 0.00701 0.000001000.00000 55 D9 0.05352 0.01721 0.000001000.00000 56 D10 -0.05357 0.00766 0.000001000.00000 57 D11 -0.03461 -0.00191 0.000001000.00000 58 D12 0.00001 0.00828 0.000001000.00000 59 D13 -0.01896 0.01543 0.000001000.00000 60 D14 0.00000 0.00586 0.000001000.00000 61 D15 0.03462 0.01606 0.000001000.00000 62 D16 0.06178 -0.03267 0.000001000.00000 63 D17 0.08507 -0.10621 0.000001000.00000 64 D18 -0.00772 0.10978 0.000001000.00000 65 D19 0.06232 -0.03532 0.000001000.00000 66 D20 0.08561 -0.10886 0.000001000.00000 67 D21 -0.00718 0.10712 0.000001000.00000 68 D22 0.00006 -0.01150 0.000001000.00000 69 D23 0.01895 0.00273 0.000001000.00000 70 D24 0.05356 -0.00204 0.000001000.00000 71 D25 -0.05351 -0.02314 0.000001000.00000 72 D26 -0.03461 -0.00891 0.000001000.00000 73 D27 0.00000 -0.01368 0.000001000.00000 74 D28 -0.01890 -0.02237 0.000001000.00000 75 D29 -0.00001 -0.00814 0.000001000.00000 76 D30 0.03460 -0.01291 0.000001000.00000 77 D31 -0.06178 0.03602 0.000001000.00000 78 D32 -0.06233 0.06823 0.000001000.00000 79 D33 0.00772 -0.12571 0.000001000.00000 80 D34 0.00717 -0.09351 0.000001000.00000 81 D35 -0.08504 0.09791 0.000001000.00000 82 D36 -0.08559 0.13011 0.000001000.00000 83 D37 -0.06179 0.05963 0.000001000.00000 84 D38 0.00771 -0.07073 0.000001000.00000 85 D39 -0.08506 0.15971 0.000001000.00000 86 D40 -0.06232 0.02407 0.000001000.00000 87 D41 0.00717 -0.10628 0.000001000.00000 88 D42 -0.08560 0.12416 0.000001000.00000 RFO step: Lambda0=2.631788051D-10 Lambda=-1.51192361D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044668 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00003 0.00000 -0.00003 -0.00003 2.61053 R2 4.04454 -0.00002 0.00000 -0.00048 -0.00048 4.04406 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61068 -0.00007 0.00000 -0.00014 -0.00014 2.61054 R6 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03403 R7 4.04450 -0.00001 0.00000 -0.00019 -0.00019 4.04431 R8 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61061 -0.00007 0.00000 -0.00010 -0.00010 2.61051 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03004 R12 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02943 R13 2.61062 -0.00005 0.00000 -0.00010 -0.00010 2.61052 R14 2.03402 0.00001 0.00000 0.00003 0.00003 2.03405 R15 2.02999 0.00002 0.00000 0.00005 0.00005 2.03004 R16 2.02948 -0.00002 0.00000 -0.00004 -0.00004 2.02944 A1 1.80438 -0.00001 0.00000 0.00012 0.00012 1.80450 A2 2.08806 0.00002 0.00000 0.00008 0.00008 2.08815 A3 2.07440 -0.00001 0.00000 -0.00007 -0.00007 2.07433 A4 1.76406 -0.00001 0.00000 -0.00001 -0.00001 1.76405 A5 1.59509 0.00000 0.00000 -0.00011 -0.00011 1.59499 A6 2.00171 0.00000 0.00000 -0.00003 -0.00003 2.00168 A7 2.12375 0.00000 0.00000 -0.00006 -0.00006 2.12369 A8 2.04992 0.00000 0.00000 0.00005 0.00005 2.04997 A9 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04995 A10 1.80449 0.00000 0.00000 0.00001 0.00001 1.80449 A11 2.08802 0.00000 0.00000 0.00012 0.00012 2.08813 A12 2.07449 0.00000 0.00000 -0.00013 -0.00013 2.07436 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59489 0.00000 0.00000 0.00006 0.00006 1.59495 A15 2.00172 0.00000 0.00000 -0.00004 -0.00004 2.00168 A16 1.80409 0.00002 0.00000 0.00015 0.00015 1.80423 A17 1.59550 -0.00002 0.00000 -0.00025 -0.00025 1.59525 A18 1.76365 0.00001 0.00000 0.00030 0.00030 1.76395 A19 2.07431 0.00001 0.00000 0.00012 0.00012 2.07442 A20 2.08823 -0.00001 0.00000 -0.00014 -0.00014 2.08809 A21 2.00180 0.00000 0.00000 -0.00008 -0.00008 2.00172 A22 2.12396 -0.00003 0.00000 -0.00005 -0.00005 2.12392 A23 2.04994 0.00000 0.00000 -0.00008 -0.00008 2.04987 A24 2.04992 0.00001 0.00000 -0.00002 -0.00002 2.04990 A25 1.80419 0.00002 0.00000 0.00013 0.00013 1.80432 A26 1.59505 -0.00002 0.00000 0.00004 0.00004 1.59510 A27 1.76448 -0.00002 0.00000 -0.00031 -0.00031 1.76417 A28 2.07435 0.00001 0.00000 0.00012 0.00012 2.07446 A29 2.08809 -0.00001 0.00000 -0.00008 -0.00008 2.08801 A30 2.00164 0.00000 0.00000 0.00003 0.00003 2.00168 D1 1.13069 -0.00001 0.00000 -0.00043 -0.00043 1.13026 D2 -1.63763 0.00000 0.00000 -0.00035 -0.00035 -1.63798 D3 3.07245 -0.00001 0.00000 -0.00032 -0.00032 3.07213 D4 0.30413 -0.00001 0.00000 -0.00024 -0.00024 0.30389 D5 -0.60040 0.00000 0.00000 -0.00036 -0.00036 -0.60075 D6 2.91447 0.00000 0.00000 -0.00027 -0.00027 2.91420 D7 -0.00103 0.00002 0.00000 0.00068 0.00068 -0.00035 D8 -2.09762 0.00001 0.00000 0.00053 0.00053 -2.09709 D9 2.16974 0.00001 0.00000 0.00052 0.00052 2.17026 D10 -2.17168 0.00001 0.00000 0.00055 0.00055 -2.17113 D11 2.01492 0.00000 0.00000 0.00039 0.00039 2.01531 D12 -0.00090 0.00000 0.00000 0.00038 0.00038 -0.00052 D13 2.09566 0.00001 0.00000 0.00060 0.00060 2.09626 D14 -0.00093 0.00000 0.00000 0.00045 0.00045 -0.00048 D15 -2.01675 0.00000 0.00000 0.00044 0.00044 -2.01632 D16 -1.12974 0.00000 0.00000 -0.00023 -0.00023 -1.12996 D17 -3.07154 0.00000 0.00000 -0.00029 -0.00029 -3.07183 D18 0.60120 0.00000 0.00000 -0.00019 -0.00019 0.60102 D19 1.63857 0.00000 0.00000 -0.00030 -0.00030 1.63828 D20 -0.30323 -0.00001 0.00000 -0.00036 -0.00036 -0.30359 D21 -2.91367 0.00000 0.00000 -0.00026 -0.00026 -2.91393 D22 -0.00100 0.00000 0.00000 0.00077 0.00077 -0.00023 D23 2.09566 0.00000 0.00000 0.00084 0.00084 2.09650 D24 -2.17154 0.00000 0.00000 0.00074 0.00074 -2.17080 D25 2.16963 0.00000 0.00000 0.00091 0.00091 2.17054 D26 -2.01690 0.00001 0.00000 0.00098 0.00098 -2.01592 D27 -0.00091 0.00000 0.00000 0.00087 0.00087 -0.00003 D28 -2.09774 0.00000 0.00000 0.00088 0.00088 -2.09686 D29 -0.00108 0.00001 0.00000 0.00096 0.00096 -0.00012 D30 2.01491 0.00000 0.00000 0.00085 0.00085 2.01576 D31 1.13104 -0.00002 0.00000 -0.00062 -0.00062 1.13042 D32 -1.63787 0.00000 0.00000 -0.00018 -0.00018 -1.63805 D33 -0.60032 0.00000 0.00000 -0.00046 -0.00046 -0.60078 D34 2.91395 0.00001 0.00000 -0.00002 -0.00002 2.91393 D35 3.07215 0.00000 0.00000 -0.00021 -0.00021 3.07194 D36 0.30324 0.00002 0.00000 0.00023 0.00023 0.30347 D37 -1.13008 0.00001 0.00000 -0.00009 -0.00009 -1.13017 D38 0.60083 0.00001 0.00000 0.00008 0.00008 0.60091 D39 -3.07223 0.00002 0.00000 0.00024 0.00024 -3.07200 D40 1.63883 -0.00001 0.00000 -0.00054 -0.00054 1.63829 D41 -2.91344 -0.00001 0.00000 -0.00037 -0.00037 -2.91381 D42 -0.30332 0.00000 0.00000 -0.00021 -0.00021 -0.30353 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-7.546682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1403 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3832 29.3678 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6372 121.8675 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8544 121.8227 109.9612 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0734 145.9727 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3922 95.2423 109.4122 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6895 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6818 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4516 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4543 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3894 111.3488 29.3678 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6345 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8594 109.9612 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0731 108.3445 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3804 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6901 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3666 111.3488 29.3678 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4152 109.4122 95.2423 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0495 108.3445 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.849 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6469 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6948 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.694 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4531 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.452 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3725 29.3678 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3898 95.2423 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0972 145.9727 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8514 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6386 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6857 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7839 26.8372 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8291 -152.081 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0382 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4252 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4002 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9867 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.059 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1848 23.5562 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.317 -135.0765 -58.9374 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4279 135.0765 58.9374 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4463 -21.3673 -62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0518 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0724 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0534 180.0 -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5515 21.3673 62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7291 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9861 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4464 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8834 64.2899 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3736 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9411 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0575 180.0 -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0723 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4202 58.9374 135.0765 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3106 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5596 62.8228 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0521 -180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1917 58.2398 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.062 180.0 -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4456 -62.8228 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.804 114.6688 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8431 -64.2899 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3959 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.957 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0214 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3743 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.749 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4249 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0261 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8983 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9278 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3787 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145044 -0.343474 -2.251418 2 6 0 0.101235 0.164245 -2.563535 3 6 0 1.260834 -0.525649 -2.266957 4 6 0 1.270063 -0.582871 -0.127486 5 6 0 0.113829 0.091139 0.215016 6 6 0 -1.135804 -0.398803 -0.111876 7 1 0 -2.021596 0.248070 -2.438673 8 1 0 0.180714 1.227175 -2.713361 9 1 0 0.195750 1.144633 0.419906 10 1 0 -1.291959 -1.461617 -0.112622 11 1 0 -2.009988 0.182821 0.113719 12 1 0 -1.300436 -1.405096 -2.304309 13 1 0 2.213955 -0.072245 -2.465279 14 1 0 1.254232 -1.598494 -2.321511 15 1 0 1.262526 -1.657090 -0.129643 16 1 0 2.225442 -0.141317 0.086105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412815 1.381515 0.000000 4 C 3.225080 2.803333 2.140256 0.000000 5 C 2.803025 2.779541 2.802898 1.381475 0.000000 6 C 2.140278 2.803199 3.225576 2.412949 1.381479 7 H 1.073934 2.128151 3.376755 4.106953 3.409800 8 H 2.106648 1.076376 2.106734 3.339116 3.141727 9 H 3.338886 3.141817 3.338185 2.106669 1.076356 10 H 2.417907 3.254442 3.468998 2.708574 2.120056 11 H 2.572740 3.409589 4.107045 3.376862 2.128207 12 H 1.074237 2.120073 2.708306 3.467287 3.253592 13 H 3.376711 2.128185 1.073941 2.572343 3.408990 14 H 2.708599 2.120195 1.074251 2.417744 3.254128 15 H 3.467551 3.254181 2.418320 1.074247 2.120046 16 H 4.106709 3.409724 2.571980 1.073937 2.128277 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338376 2.425752 0.000000 9 H 2.106661 3.727186 3.134390 0.000000 10 H 1.074225 2.977568 4.020226 3.047852 0.000000 11 H 1.073953 2.553252 3.725887 2.425719 1.808583 12 H 2.417952 1.808614 3.047947 4.020079 2.192432 13 H 4.106828 4.247730 2.425718 3.725351 4.444861 14 H 3.469008 3.762257 3.048015 4.020012 3.373575 15 H 2.708429 4.443727 4.020560 3.047895 2.562009 16 H 3.376903 4.956154 3.727022 2.425849 3.762286 11 12 13 14 15 11 H 0.000000 12 H 2.978557 0.000000 13 H 4.955602 3.762094 0.000000 14 H 4.445060 2.562035 1.808639 0.000000 15 H 3.762159 3.370674 2.978616 2.192667 0.000000 16 H 4.247905 4.443313 2.552345 2.977117 1.808680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069418 -1.206843 -0.178869 2 6 0 -1.389908 -0.000879 0.413874 3 6 0 -1.070766 1.205972 -0.177939 4 6 0 1.069490 1.206912 -0.178815 5 6 0 1.389633 0.000857 0.413987 6 6 0 1.070860 -1.206036 -0.177854 7 1 0 -1.275583 -2.124647 0.339266 8 1 0 -1.567320 -0.001426 1.475528 9 1 0 1.567069 0.001371 1.475616 10 1 0 1.097450 -1.281064 -1.249126 11 1 0 1.277668 -2.123158 0.341273 12 1 0 -1.094981 -1.280893 -1.250245 13 1 0 -1.277218 2.123082 0.341325 14 1 0 -1.097115 1.281141 -1.249233 15 1 0 1.095551 1.280945 -1.250191 16 1 0 1.275126 2.124746 0.339487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345972 3.7582343 2.3799146 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03908 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77582 -0.72507 -0.66471 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54064 -0.52287 -0.50445 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31343 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17060 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31834 0.34066 0.35700 0.37640 0.38687 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43026 0.48108 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84101 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98632 1.00486 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08302 1.09471 1.12982 1.16179 1.18648 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31740 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37359 1.40830 1.41333 Alpha virt. eigenvalues -- 1.43860 1.46684 1.47396 1.61228 1.78591 Alpha virt. eigenvalues -- 1.84868 1.86641 1.97384 2.11067 2.63460 Alpha virt. eigenvalues -- 2.69551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341919 0.439240 -0.105796 -0.019999 -0.032979 0.081199 2 C 0.439240 5.281996 0.439238 -0.032972 -0.086027 -0.032972 3 C -0.105796 0.439238 5.341993 0.081186 -0.032985 -0.019995 4 C -0.019999 -0.032972 0.081186 5.341998 0.439224 -0.105747 5 C -0.032979 -0.086027 -0.032985 0.439224 5.281972 0.439222 6 C 0.081199 -0.032972 -0.019995 -0.105747 0.439222 5.342007 7 H 0.392455 -0.044232 0.003246 0.000120 0.000416 -0.009486 8 H -0.043468 0.407757 -0.043455 0.000475 -0.000293 0.000472 9 H 0.000474 -0.000293 0.000473 -0.043455 0.407744 -0.043456 10 H -0.016267 -0.000075 0.000331 0.000910 -0.054313 0.395189 11 H -0.009469 0.000416 0.000120 0.003244 -0.044231 0.392462 12 H 0.395189 -0.054305 0.000910 0.000333 -0.000076 -0.016276 13 H 0.003247 -0.044237 0.392454 -0.009482 0.000417 0.000120 14 H 0.000908 -0.054280 0.395180 -0.016270 -0.000077 0.000331 15 H 0.000332 -0.000075 -0.016256 0.395197 -0.054320 0.000912 16 H 0.000120 0.000417 -0.009492 0.392453 -0.044219 0.003243 7 8 9 10 11 12 1 C 0.392455 -0.043468 0.000474 -0.016267 -0.009469 0.395189 2 C -0.044232 0.407757 -0.000293 -0.000075 0.000416 -0.054305 3 C 0.003246 -0.043455 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000475 -0.043455 0.000910 0.003244 0.000333 5 C 0.000416 -0.000293 0.407744 -0.054313 -0.044231 -0.000076 6 C -0.009486 0.000472 -0.043456 0.395189 0.392462 -0.016276 7 H 0.468341 -0.002369 -0.000007 0.000225 -0.000080 -0.023483 8 H -0.002369 0.469733 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469705 0.002373 -0.002369 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477428 -0.023488 -0.001572 11 H -0.000080 -0.000007 -0.002369 -0.023488 0.468346 0.000227 12 H -0.023483 0.002374 -0.000006 -0.001572 0.000227 0.477437 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000332 0.000120 2 C -0.044237 -0.054280 -0.000075 0.000417 3 C 0.392454 0.395180 -0.016256 -0.009492 4 C -0.009482 -0.016270 0.395197 0.392453 5 C 0.000417 -0.000077 -0.054320 -0.044219 6 C 0.000120 0.000331 0.000912 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002366 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468361 -0.023484 0.000226 -0.000080 14 H -0.023484 0.477388 -0.001572 0.000225 15 H 0.000226 -0.001572 0.477419 -0.023476 16 H -0.000080 0.000225 -0.023476 0.468300 Mulliken atomic charges: 1 1 C -0.427104 2 C -0.219597 3 C -0.427154 4 C -0.427217 5 C -0.219477 6 C -0.427226 7 H 0.214944 8 H 0.208755 9 H 0.208781 10 H 0.217622 11 H 0.214920 12 H 0.217606 13 H 0.214926 14 H 0.217642 15 H 0.217603 16 H 0.214975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005446 2 C -0.010842 3 C 0.005415 4 C 0.005361 5 C -0.010696 6 C 0.005317 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0003 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8211 YY= -35.7151 ZZ= -36.1429 XY= -0.0041 XZ= -0.0007 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9281 YY= 3.1779 ZZ= 2.7502 XY= -0.0041 XZ= -0.0007 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= 0.0015 ZZZ= -1.4132 XYY= 0.0013 XXY= -0.0040 XXZ= 2.2493 XZZ= 0.0015 YZZ= 0.0009 YYZ= 1.4211 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2311 YYYY= -307.7948 ZZZZ= -89.1418 XXXY= -0.0296 XXXZ= -0.0043 YYYX= -0.0031 YYYZ= 0.0030 ZZZX= -0.0014 ZZZY= -0.0005 XXYY= -116.4799 XXZZ= -76.0024 YYZZ= -68.2346 XXYZ= -0.0024 YYXZ= -0.0008 ZZXY= -0.0065 N-N= 2.288222104925D+02 E-N=-9.959895979847D+02 KE= 2.312128856669D+02 1|1|UNPC-CHWS-274|FTS|RHF|3-21G|C6H10|LL4010|04-Dec-2012|0||# opt=qst3 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.145043 9136,-0.3434744511,-2.2514181679|C,0.1012347309,0.1642454893,-2.563535 0686|C,1.26083356,-0.5256491576,-2.266957028|C,1.2700629028,-0.5828708 581,-0.1274859195|C,0.1138290243,0.0911385689,0.2150162759|C,-1.135804 2046,-0.3988025761,-0.1118756316|H,-2.0215961907,0.2480703214,-2.43867 26366|H,0.1807141352,1.2271753782,-2.7133611755|H,0.195749903,1.144632 9891,0.4199056978|H,-1.2919591276,-1.4616171809,-0.1126222427|H,-2.009 9876044,0.1828206238,0.1137191844|H,-1.3004357227,-1.4050959863,-2.304 3089785|H,2.2139554802,-0.0722451681,-2.4652794581|H,1.2542316596,-1.5 984941819,-2.3215106866|H,1.2625257132,-1.6570895713,-0.1296425011|H,2 .2254424746,-0.1413168394,0.0861046265||Version=EM64W-G09RevC.01|State =1-A|HF=-231.6028024|RMSD=6.569e-009|RMSF=2.701e-005|Dipole=-0.0046291 ,-0.0621018,-0.00127|Quadrupole=2.3607626,2.042036,-4.4027986,-0.02313 69,-0.0301261,0.1694275|PG=C01 [X(C6H10)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:06:53 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_QST3.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1450439136,-0.3434744511,-2.2514181679 C,0,0.1012347309,0.1642454893,-2.5635350686 C,0,1.26083356,-0.5256491576,-2.266957028 C,0,1.2700629028,-0.5828708581,-0.1274859195 C,0,0.1138290243,0.0911385689,0.2150162759 C,0,-1.1358042046,-0.3988025761,-0.1118756316 H,0,-2.0215961907,0.2480703214,-2.4386726366 H,0,0.1807141352,1.2271753782,-2.7133611755 H,0,0.195749903,1.1446329891,0.4199056978 H,0,-1.2919591276,-1.4616171809,-0.1126222427 H,0,-2.0099876044,0.1828206238,0.1137191844 H,0,-1.3004357227,-1.4050959863,-2.3043089785 H,0,2.2139554802,-0.0722451681,-2.4652794581 H,0,1.2542316596,-1.5984941819,-2.3215106866 H,0,1.2625257132,-1.6570895713,-0.1296425011 H,0,2.2254424746,-0.1413168394,0.0861046265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1403 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3832 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6372 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8544 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0734 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3922 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6895 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6818 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4516 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4543 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3894 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6345 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8594 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0731 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3804 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6901 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3666 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4152 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0495 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.849 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6469 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6948 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.694 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4531 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.452 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3725 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3898 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0972 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8514 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6386 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6857 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7839 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8291 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0382 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4252 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4002 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9867 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.059 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1848 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.317 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4279 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4463 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0518 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0724 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0534 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5515 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7291 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9861 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4464 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8834 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3736 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9411 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0575 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0723 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4202 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3106 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5596 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0521 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1917 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.062 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4456 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.804 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8431 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3959 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.957 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0214 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3743 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.749 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4249 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0261 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8983 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9278 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3787 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145044 -0.343474 -2.251418 2 6 0 0.101235 0.164245 -2.563535 3 6 0 1.260834 -0.525649 -2.266957 4 6 0 1.270063 -0.582871 -0.127486 5 6 0 0.113829 0.091139 0.215016 6 6 0 -1.135804 -0.398803 -0.111876 7 1 0 -2.021596 0.248070 -2.438673 8 1 0 0.180714 1.227175 -2.713361 9 1 0 0.195750 1.144633 0.419906 10 1 0 -1.291959 -1.461617 -0.112622 11 1 0 -2.009988 0.182821 0.113719 12 1 0 -1.300436 -1.405096 -2.304309 13 1 0 2.213955 -0.072245 -2.465279 14 1 0 1.254232 -1.598494 -2.321511 15 1 0 1.262526 -1.657090 -0.129643 16 1 0 2.225442 -0.141317 0.086105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412815 1.381515 0.000000 4 C 3.225080 2.803333 2.140256 0.000000 5 C 2.803025 2.779541 2.802898 1.381475 0.000000 6 C 2.140278 2.803199 3.225576 2.412949 1.381479 7 H 1.073934 2.128151 3.376755 4.106953 3.409800 8 H 2.106648 1.076376 2.106734 3.339116 3.141727 9 H 3.338886 3.141817 3.338185 2.106669 1.076356 10 H 2.417907 3.254442 3.468998 2.708574 2.120056 11 H 2.572740 3.409589 4.107045 3.376862 2.128207 12 H 1.074237 2.120073 2.708306 3.467287 3.253592 13 H 3.376711 2.128185 1.073941 2.572343 3.408990 14 H 2.708599 2.120195 1.074251 2.417744 3.254128 15 H 3.467551 3.254181 2.418320 1.074247 2.120046 16 H 4.106709 3.409724 2.571980 1.073937 2.128277 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338376 2.425752 0.000000 9 H 2.106661 3.727186 3.134390 0.000000 10 H 1.074225 2.977568 4.020226 3.047852 0.000000 11 H 1.073953 2.553252 3.725887 2.425719 1.808583 12 H 2.417952 1.808614 3.047947 4.020079 2.192432 13 H 4.106828 4.247730 2.425718 3.725351 4.444861 14 H 3.469008 3.762257 3.048015 4.020012 3.373575 15 H 2.708429 4.443727 4.020560 3.047895 2.562009 16 H 3.376903 4.956154 3.727022 2.425849 3.762286 11 12 13 14 15 11 H 0.000000 12 H 2.978557 0.000000 13 H 4.955602 3.762094 0.000000 14 H 4.445060 2.562035 1.808639 0.000000 15 H 3.762159 3.370674 2.978616 2.192667 0.000000 16 H 4.247905 4.443313 2.552345 2.977117 1.808680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069418 -1.206843 -0.178869 2 6 0 -1.389908 -0.000879 0.413874 3 6 0 -1.070766 1.205972 -0.177939 4 6 0 1.069490 1.206912 -0.178815 5 6 0 1.389633 0.000857 0.413987 6 6 0 1.070860 -1.206036 -0.177854 7 1 0 -1.275583 -2.124647 0.339266 8 1 0 -1.567320 -0.001426 1.475528 9 1 0 1.567069 0.001371 1.475616 10 1 0 1.097450 -1.281064 -1.249126 11 1 0 1.277668 -2.123158 0.341273 12 1 0 -1.094981 -1.280893 -1.250245 13 1 0 -1.277218 2.123082 0.341325 14 1 0 -1.097115 1.281141 -1.249233 15 1 0 1.095551 1.280945 -1.250191 16 1 0 1.275126 2.124746 0.339487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345972 3.7582343 2.3799146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8222104925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_QST3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802386 A.U. after 1 cycles Convg = 0.5578D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.25D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.55D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-14 4.78D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.89D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09235 -1.03908 -0.94465 -0.87854 Alpha occ. eigenvalues -- -0.77582 -0.72507 -0.66471 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54064 -0.52287 -0.50445 -0.48517 Alpha occ. eigenvalues -- -0.47663 -0.31343 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17060 0.26439 0.28742 0.30578 Alpha virt. eigenvalues -- 0.31834 0.34066 0.35700 0.37640 0.38687 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43026 0.48108 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84101 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96903 0.98632 1.00486 1.01015 1.07034 Alpha virt. eigenvalues -- 1.08302 1.09471 1.12982 1.16179 1.18648 Alpha virt. eigenvalues -- 1.25692 1.25786 1.31740 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37359 1.40830 1.41333 Alpha virt. eigenvalues -- 1.43860 1.46684 1.47396 1.61228 1.78591 Alpha virt. eigenvalues -- 1.84868 1.86641 1.97384 2.11067 2.63460 Alpha virt. eigenvalues -- 2.69551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341919 0.439240 -0.105796 -0.019999 -0.032979 0.081199 2 C 0.439240 5.281996 0.439238 -0.032972 -0.086027 -0.032972 3 C -0.105796 0.439238 5.341993 0.081186 -0.032985 -0.019995 4 C -0.019999 -0.032972 0.081186 5.341998 0.439224 -0.105747 5 C -0.032979 -0.086027 -0.032985 0.439224 5.281972 0.439222 6 C 0.081199 -0.032972 -0.019995 -0.105747 0.439222 5.342007 7 H 0.392455 -0.044232 0.003246 0.000120 0.000416 -0.009486 8 H -0.043468 0.407757 -0.043455 0.000475 -0.000293 0.000472 9 H 0.000474 -0.000293 0.000473 -0.043455 0.407744 -0.043456 10 H -0.016267 -0.000075 0.000331 0.000910 -0.054313 0.395189 11 H -0.009469 0.000416 0.000120 0.003244 -0.044231 0.392462 12 H 0.395189 -0.054305 0.000910 0.000333 -0.000076 -0.016276 13 H 0.003247 -0.044237 0.392454 -0.009482 0.000417 0.000120 14 H 0.000908 -0.054280 0.395180 -0.016270 -0.000077 0.000331 15 H 0.000332 -0.000075 -0.016256 0.395197 -0.054320 0.000912 16 H 0.000120 0.000417 -0.009492 0.392453 -0.044219 0.003243 7 8 9 10 11 12 1 C 0.392455 -0.043468 0.000474 -0.016267 -0.009469 0.395189 2 C -0.044232 0.407757 -0.000293 -0.000075 0.000416 -0.054305 3 C 0.003246 -0.043455 0.000473 0.000331 0.000120 0.000910 4 C 0.000120 0.000475 -0.043455 0.000910 0.003244 0.000333 5 C 0.000416 -0.000293 0.407744 -0.054313 -0.044231 -0.000076 6 C -0.009486 0.000472 -0.043456 0.395189 0.392462 -0.016276 7 H 0.468341 -0.002369 -0.000007 0.000225 -0.000080 -0.023483 8 H -0.002369 0.469733 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469705 0.002373 -0.002369 -0.000006 10 H 0.000225 -0.000006 0.002373 0.477428 -0.023488 -0.001572 11 H -0.000080 -0.000007 -0.002369 -0.023488 0.468346 0.000227 12 H -0.023483 0.002374 -0.000006 -0.001572 0.000227 0.477437 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002366 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000908 0.000332 0.000120 2 C -0.044237 -0.054280 -0.000075 0.000417 3 C 0.392454 0.395180 -0.016256 -0.009492 4 C -0.009482 -0.016270 0.395197 0.392453 5 C 0.000417 -0.000077 -0.054320 -0.044219 6 C 0.000120 0.000331 0.000912 0.003243 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002366 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468361 -0.023484 0.000226 -0.000080 14 H -0.023484 0.477388 -0.001572 0.000225 15 H 0.000226 -0.001572 0.477419 -0.023476 16 H -0.000080 0.000225 -0.023476 0.468300 Mulliken atomic charges: 1 1 C -0.427104 2 C -0.219597 3 C -0.427154 4 C -0.427217 5 C -0.219477 6 C -0.427226 7 H 0.214944 8 H 0.208755 9 H 0.208781 10 H 0.217623 11 H 0.214920 12 H 0.217606 13 H 0.214926 14 H 0.217642 15 H 0.217603 16 H 0.214975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005446 2 C -0.010842 3 C 0.005415 4 C 0.005361 5 C -0.010696 6 C 0.005317 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064605 2 C -0.168987 3 C 0.064434 4 C 0.064294 5 C -0.168727 6 C 0.064228 7 H 0.004915 8 H 0.022894 9 H 0.022875 10 H 0.003684 11 H 0.004897 12 H 0.003653 13 H 0.004879 14 H 0.003698 15 H 0.003668 16 H 0.004989 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073174 2 C -0.146093 3 C 0.073011 4 C 0.072951 5 C -0.145852 6 C 0.072809 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0003 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8211 YY= -35.7151 ZZ= -36.1429 XY= -0.0041 XZ= -0.0007 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9281 YY= 3.1779 ZZ= 2.7502 XY= -0.0041 XZ= -0.0007 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= 0.0015 ZZZ= -1.4132 XYY= 0.0013 XXY= -0.0040 XXZ= 2.2493 XZZ= 0.0015 YZZ= 0.0009 YYZ= 1.4211 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2311 YYYY= -307.7948 ZZZZ= -89.1418 XXXY= -0.0296 XXXZ= -0.0043 YYYX= -0.0031 YYYZ= 0.0030 ZZZX= -0.0014 ZZZY= -0.0005 XXYY= -116.4799 XXZZ= -76.0024 YYZZ= -68.2346 XXYZ= -0.0024 YYXZ= -0.0008 ZZXY= -0.0065 N-N= 2.288222104925D+02 E-N=-9.959895981254D+02 KE= 2.312128857155D+02 Exact polarizability: 63.758 -0.010 74.247 -0.003 0.000 50.335 Approx polarizability: 59.560 -0.012 74.171 -0.004 0.000 47.595 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 --- -839.9933 -0.0005 -0.0004 0.0006 3.3221 4.5493 Low frequencies --- 6.3334 155.4566 381.8606 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -839.9933 155.4566 381.8606 Red. masses -- 8.4524 2.2251 5.3942 Frc consts -- 3.5138 0.0317 0.4634 IR Inten -- 1.6096 0.0000 0.0607 Raman Activ -- 27.0243 0.1946 42.2116 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.1637 441.8251 459.2332 Red. masses -- 4.5461 2.1408 2.1524 Frc consts -- 0.4183 0.2462 0.2674 IR Inten -- 0.0000 12.1664 0.0142 Raman Activ -- 21.0945 18.2156 1.7921 Depolar (P) -- 0.7500 0.7500 0.1167 Depolar (U) -- 0.8571 0.8571 0.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.13 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -0.05 5 6 0.00 -0.14 0.00 0.16 0.00 -0.01 -0.14 0.00 0.11 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.15 8 1 0.00 0.17 0.00 0.53 0.00 0.07 0.47 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.48 0.00 0.17 10 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.18 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.12 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.22 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.15 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.22 -0.06 15 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.18 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.12 7 8 9 A A A Frequencies -- 459.8252 494.1946 858.3971 Red. masses -- 1.7189 1.8139 1.4369 Frc consts -- 0.2141 0.2610 0.6238 IR Inten -- 2.7969 0.0415 0.1282 Raman Activ -- 0.6283 8.1977 5.1404 Depolar (P) -- 0.7429 0.1986 0.7305 Depolar (U) -- 0.8525 0.3313 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.03 0.05 0.09 -0.02 0.00 -0.04 0.01 2 6 0.03 0.00 -0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 0.08 0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 0.03 0.01 5 6 0.02 0.00 0.13 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 -0.04 0.01 7 1 0.04 0.04 0.27 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.15 0.00 -0.09 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 0.11 0.00 0.11 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 -0.08 0.37 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 -0.10 -0.35 0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 0.04 -0.04 0.27 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 -0.10 0.35 0.05 0.12 -0.32 -0.04 0.21 -0.08 0.01 15 1 -0.08 -0.37 -0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.01 16 1 0.03 0.04 -0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.2234 872.0269 886.0212 Red. masses -- 1.2604 1.4577 1.0880 Frc consts -- 0.5559 0.6531 0.5032 IR Inten -- 15.8813 71.6990 7.4271 Raman Activ -- 1.1350 6.2495 0.6284 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.37 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 11 1 0.28 0.06 0.04 -0.39 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.18 0.18 0.02 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 15 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.18 0.18 -0.02 16 1 -0.30 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.1724 1085.1799 1105.7780 Red. masses -- 1.2293 1.0424 1.8286 Frc consts -- 0.6973 0.7232 1.3173 IR Inten -- 0.0000 0.0000 2.6450 Raman Activ -- 0.7790 3.8249 7.1323 Depolar (P) -- 0.7500 0.7500 0.0489 Depolar (U) -- 0.8571 0.8571 0.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.16 0.15 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.15 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.1999 1131.0612 1160.5894 Red. masses -- 1.0767 1.9133 1.2590 Frc consts -- 0.7946 1.4421 0.9992 IR Inten -- 0.2038 26.4651 0.1550 Raman Activ -- 0.0001 0.1128 19.3269 Depolar (P) -- 0.7057 0.7500 0.3194 Depolar (U) -- 0.8275 0.8571 0.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.35 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.12 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.35 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.18 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5271 1188.1081 1198.0259 Red. masses -- 1.2212 1.2191 1.2365 Frc consts -- 0.9724 1.0139 1.0456 IR Inten -- 31.5154 0.0000 0.0000 Raman Activ -- 2.9790 5.4325 6.9430 Depolar (P) -- 0.7498 0.1509 0.7500 Depolar (U) -- 0.8570 0.2622 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.3286 1396.4351 1403.0707 Red. masses -- 1.2707 1.4492 2.0927 Frc consts -- 1.1113 1.6650 2.4273 IR Inten -- 20.3485 3.5437 2.1093 Raman Activ -- 3.2372 7.0367 2.6107 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 -0.01 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.06 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.42 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6103 1423.5289 1582.9758 Red. masses -- 1.8759 1.3470 1.3353 Frc consts -- 2.2212 1.6083 1.9714 IR Inten -- 0.1062 0.0000 10.4251 Raman Activ -- 9.9328 8.8995 0.0170 Depolar (P) -- 0.0500 0.7499 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.05 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.03 0.20 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7365 1671.4110 1686.9995 Red. masses -- 1.1984 1.2689 1.4961 Frc consts -- 1.8069 2.0886 2.5086 IR Inten -- 0.0000 0.5763 0.3202 Raman Activ -- 9.3570 3.5397 23.0287 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.06 0.02 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.01 0.08 -0.03 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.01 0.08 -0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.06 0.02 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.04 -0.20 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.01 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.08 -0.27 0.04 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.04 -0.20 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.08 -0.27 0.04 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.11 0.33 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.11 -0.39 -0.06 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.10 -0.39 -0.06 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.11 0.33 31 32 33 A A A Frequencies -- 1687.1237 1747.4522 3302.0388 Red. masses -- 1.2470 2.8530 1.0708 Frc consts -- 2.0912 5.1330 6.8789 IR Inten -- 8.2023 0.0000 0.3623 Raman Activ -- 10.9340 22.2948 20.5506 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 -0.02 0.12 0.03 0.00 0.02 0.00 2 6 -0.02 0.02 0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.05 -0.03 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.05 -0.03 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.02 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.07 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.00 0.17 0.37 -0.01 0.00 -0.20 -0.05 -0.21 0.13 8 1 0.00 -0.04 0.04 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.04 0.04 0.00 -0.38 0.00 0.09 0.00 0.52 10 1 -0.08 0.37 -0.07 -0.02 0.30 -0.08 0.00 0.01 0.18 11 1 0.00 0.17 0.37 -0.01 0.00 0.20 -0.04 0.21 -0.12 12 1 0.08 0.37 -0.07 -0.01 -0.30 0.07 0.00 -0.01 -0.18 13 1 -0.02 -0.14 0.28 0.01 0.00 0.20 -0.05 0.23 0.13 14 1 0.05 -0.26 -0.05 0.01 -0.30 -0.08 0.00 0.01 -0.20 15 1 -0.05 -0.26 -0.05 0.01 0.30 0.07 0.00 -0.01 0.20 16 1 0.02 -0.14 0.28 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8646 3307.3515 3309.0065 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8063 6.9701 6.9386 IR Inten -- 0.0032 27.4376 31.1315 Raman Activ -- 27.0146 77.3710 2.3278 Depolar (P) -- 0.7500 0.7029 0.7496 Depolar (U) -- 0.8571 0.8256 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 -0.05 -0.26 0.16 0.03 0.14 -0.08 0.03 0.17 -0.10 8 1 0.00 0.00 -0.02 -0.11 0.00 0.65 0.07 0.00 -0.39 9 1 0.00 0.00 0.02 0.11 0.00 0.63 0.07 0.00 0.43 10 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 11 1 -0.06 0.27 -0.16 -0.03 0.16 -0.09 0.03 -0.16 0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 13 1 0.05 -0.26 -0.15 0.03 -0.14 -0.08 0.03 -0.17 -0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.08 0.00 0.02 -0.34 16 1 0.05 0.25 0.15 -0.03 -0.16 -0.09 0.03 0.16 0.09 37 38 39 A A A Frequencies -- 3317.4732 3324.6203 3379.7855 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8454 6.9320 7.5046 IR Inten -- 30.9522 1.0807 0.0002 Raman Activ -- 0.2907 362.1513 23.4709 Depolar (P) -- 0.7099 0.0785 0.7500 Depolar (U) -- 0.8304 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 0.06 -0.29 0.17 -0.06 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 -0.03 0.31 15 1 0.00 -0.02 0.37 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8890 3396.8250 3403.6534 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5731 7.6029 IR Inten -- 1.5714 12.5217 40.1225 Raman Activ -- 36.1064 92.0687 97.6632 Depolar (P) -- 0.7500 0.7500 0.6042 Depolar (U) -- 0.8571 0.8571 0.7533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.99372 480.20986 758.32182 X 1.00000 -0.00026 -0.00001 Y 0.00026 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18037 0.11422 Rotational constants (GHZ): 4.53460 3.75823 2.37991 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.6 (Joules/Mol) 95.29961 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.67 549.41 568.55 635.69 660.73 (Kelvin) 661.59 711.03 1235.04 1244.86 1254.65 1274.79 1411.69 1561.33 1590.97 1610.28 1627.34 1669.83 1672.62 1709.42 1723.69 1752.90 2009.16 2018.70 2039.62 2048.14 2277.55 2301.66 2404.78 2427.21 2427.39 2514.19 4750.89 4752.08 4758.54 4760.92 4773.10 4783.38 4862.75 4868.66 4887.27 4897.09 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157499 Thermal correction to Enthalpy= 0.158443 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445304 Sum of electronic and thermal Enthalpies= -231.444360 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.832 21.562 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.054 15.601 8.940 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258670D-56 -56.587254 -130.296968 Total V=0 0.185253D+14 13.267764 30.550156 Vib (Bot) 0.649414D-69 -69.187478 -159.310056 Vib (Bot) 1 0.130226D+01 0.114696 0.264098 Vib (Bot) 2 0.472869D+00 -0.325259 -0.748937 Vib (Bot) 3 0.452635D+00 -0.344252 -0.792669 Vib (Bot) 4 0.390697D+00 -0.408160 -0.939823 Vib (Bot) 5 0.370609D+00 -0.431084 -0.992608 Vib (Bot) 6 0.369951D+00 -0.431856 -0.994385 Vib (Bot) 7 0.334277D+00 -0.475893 -1.095785 Vib (V=0) 0.465093D+01 0.667540 1.537068 Vib (V=0) 1 0.189494D+01 0.277597 0.639190 Vib (V=0) 2 0.118819D+01 0.074886 0.172431 Vib (V=0) 3 0.117445D+01 0.069833 0.160797 Vib (V=0) 4 0.113454D+01 0.054821 0.126229 Vib (V=0) 5 0.112238D+01 0.050138 0.115447 Vib (V=0) 6 0.112198D+01 0.049986 0.115098 Vib (V=0) 7 0.110145D+01 0.041965 0.096627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136278D+06 5.134427 11.822455 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012492 0.000035675 -0.000006526 2 6 0.000033321 -0.000063563 0.000014865 3 6 -0.000046870 0.000029425 0.000015364 4 6 -0.000069259 0.000057028 -0.000040059 5 6 0.000004787 -0.000044647 0.000070774 6 6 0.000064776 0.000015153 -0.000002368 7 1 -0.000006020 -0.000002742 0.000014851 8 1 0.000002473 -0.000008169 0.000003794 9 1 0.000003973 0.000014090 -0.000026362 10 1 -0.000005874 -0.000017352 -0.000013508 11 1 0.000013553 0.000000025 -0.000021108 12 1 -0.000001745 -0.000005788 -0.000002751 13 1 -0.000001564 -0.000011796 -0.000006026 14 1 -0.000003951 0.000008227 -0.000002175 15 1 0.000011891 -0.000000342 -0.000018461 16 1 -0.000011983 -0.000005225 0.000019696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070774 RMS 0.000027007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068262 RMS 0.000015440 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07805 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04921 0.04995 0.05483 0.05884 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06911 0.07534 Eigenvalues --- 0.08517 0.08738 0.10149 0.13073 0.13196 Eigenvalues --- 0.14247 0.16299 0.22097 0.38552 0.38613 Eigenvalues --- 0.38965 0.39089 0.39276 0.39609 0.39767 Eigenvalues --- 0.39802 0.39881 0.40185 0.40263 0.48011 Eigenvalues --- 0.48493 0.57765 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 -0.55527 0.55521 -0.15001 -0.14999 0.14999 R13 D21 D41 D34 D6 1 0.14998 -0.11753 0.11741 0.11736 -0.11736 Angle between quadratic step and forces= 72.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061816 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 -0.00003 0.00000 -0.00001 -0.00001 2.61055 R2 4.04454 -0.00002 0.00000 -0.00056 -0.00056 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61068 -0.00007 0.00000 -0.00013 -0.00013 2.61055 R6 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04450 -0.00001 0.00000 -0.00052 -0.00052 4.04398 R8 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R9 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61061 -0.00007 0.00000 -0.00006 -0.00006 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02945 -0.00001 0.00000 0.00000 0.00000 2.02944 R13 2.61062 -0.00005 0.00000 -0.00006 -0.00006 2.61055 R14 2.03402 0.00001 0.00000 0.00003 0.00003 2.03404 R15 2.02999 0.00002 0.00000 0.00004 0.00004 2.03003 R16 2.02948 -0.00002 0.00000 -0.00003 -0.00003 2.02944 A1 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A2 2.08806 0.00002 0.00000 0.00004 0.00004 2.08810 A3 2.07440 -0.00001 0.00000 -0.00002 -0.00002 2.07439 A4 1.76406 -0.00001 0.00000 0.00000 0.00000 1.76406 A5 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12375 0.00000 0.00000 0.00004 0.00004 2.12379 A8 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04989 A9 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A10 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80442 A11 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A12 2.07449 0.00000 0.00000 -0.00010 -0.00010 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59489 0.00000 0.00000 0.00024 0.00024 1.59512 A15 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A16 1.80409 0.00002 0.00000 0.00033 0.00033 1.80442 A17 1.59550 -0.00002 0.00000 -0.00037 -0.00037 1.59512 A18 1.76365 0.00001 0.00000 0.00041 0.00041 1.76406 A19 2.07431 0.00001 0.00000 0.00008 0.00008 2.07439 A20 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A21 2.00180 0.00000 0.00000 -0.00015 -0.00015 2.00165 A22 2.12396 -0.00003 0.00000 -0.00017 -0.00017 2.12379 A23 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A24 2.04992 0.00001 0.00000 -0.00003 -0.00003 2.04989 A25 1.80419 0.00002 0.00000 0.00023 0.00023 1.80442 A26 1.59505 -0.00002 0.00000 0.00007 0.00007 1.59512 A27 1.76448 -0.00002 0.00000 -0.00042 -0.00042 1.76406 A28 2.07435 0.00001 0.00000 0.00004 0.00004 2.07439 A29 2.08809 -0.00001 0.00000 0.00001 0.00001 2.08810 A30 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 D1 1.13069 -0.00001 0.00000 -0.00054 -0.00054 1.13015 D2 -1.63763 0.00000 0.00000 -0.00038 -0.00038 -1.63801 D3 3.07245 -0.00001 0.00000 -0.00050 -0.00050 3.07194 D4 0.30413 -0.00001 0.00000 -0.00034 -0.00034 0.30379 D5 -0.60040 0.00000 0.00000 -0.00060 -0.00060 -0.60100 D6 2.91447 0.00000 0.00000 -0.00043 -0.00043 2.91404 D7 -0.00103 0.00002 0.00000 0.00103 0.00103 0.00000 D8 -2.09762 0.00001 0.00000 0.00093 0.00093 -2.09669 D9 2.16974 0.00001 0.00000 0.00096 0.00096 2.17070 D10 -2.17168 0.00001 0.00000 0.00098 0.00098 -2.17070 D11 2.01492 0.00000 0.00000 0.00088 0.00088 2.01580 D12 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D13 2.09566 0.00001 0.00000 0.00103 0.00103 2.09669 D14 -0.00093 0.00000 0.00000 0.00093 0.00093 0.00000 D15 -2.01675 0.00000 0.00000 0.00096 0.00096 -2.01580 D16 -1.12974 0.00000 0.00000 -0.00041 -0.00041 -1.13015 D17 -3.07154 0.00000 0.00000 -0.00041 -0.00041 -3.07194 D18 0.60120 0.00000 0.00000 -0.00021 -0.00021 0.60100 D19 1.63857 0.00000 0.00000 -0.00057 -0.00057 1.63801 D20 -0.30323 -0.00001 0.00000 -0.00056 -0.00056 -0.30379 D21 -2.91367 0.00000 0.00000 -0.00036 -0.00036 -2.91404 D22 -0.00100 0.00000 0.00000 0.00100 0.00100 0.00000 D23 2.09566 0.00000 0.00000 0.00103 0.00103 2.09669 D24 -2.17154 0.00000 0.00000 0.00084 0.00084 -2.17070 D25 2.16963 0.00000 0.00000 0.00107 0.00107 2.17070 D26 -2.01690 0.00001 0.00000 0.00110 0.00110 -2.01580 D27 -0.00091 0.00000 0.00000 0.00091 0.00091 0.00000 D28 -2.09774 0.00000 0.00000 0.00105 0.00105 -2.09669 D29 -0.00108 0.00001 0.00000 0.00108 0.00108 0.00000 D30 2.01491 0.00000 0.00000 0.00089 0.00089 2.01580 D31 1.13104 -0.00002 0.00000 -0.00089 -0.00089 1.13015 D32 -1.63787 0.00000 0.00000 -0.00013 -0.00013 -1.63801 D33 -0.60032 0.00000 0.00000 -0.00067 -0.00067 -0.60100 D34 2.91395 0.00001 0.00000 0.00009 0.00009 2.91404 D35 3.07215 0.00000 0.00000 -0.00021 -0.00021 3.07194 D36 0.30324 0.00002 0.00000 0.00055 0.00055 0.30379 D37 -1.13008 0.00001 0.00000 -0.00006 -0.00006 -1.13015 D38 0.60083 0.00001 0.00000 0.00017 0.00017 0.60100 D39 -3.07223 0.00002 0.00000 0.00029 0.00029 -3.07194 D40 1.63883 -0.00001 0.00000 -0.00083 -0.00083 1.63801 D41 -2.91344 -0.00001 0.00000 -0.00059 -0.00059 -2.91403 D42 -0.30332 0.00000 0.00000 -0.00047 -0.00047 -0.30379 Item Value Threshold Converged? 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B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:07:02 2012.