Entering Link 1 = C:\G03W\l1.exe PID= 4404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 24-Oct-2012 ****************************************** Default route: MaxDisk=2000MB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77907 -0.5814 0. H -0.51196 -1.50506 0.47808 H -0.98635 -0.64951 -1.0497 C -0.43622 0.61832 0.56153 C -0.81247 1.83599 -0.00115 H -0.07584 0.62338 1.57536 H -0.51138 2.75399 0.46858 H -0.96378 1.90022 -1.06169 C -2.98868 -0.58048 0.50505 H -3.25661 -1.50368 0.02652 H -2.78261 -0.64893 1.55496 C -3.32993 0.6195 -0.05678 C -2.95318 1.83694 0.50614 H -3.68917 0.6246 -1.07103 H -3.25184 2.75549 0.03588 H -2.80227 1.90145 1.56691 The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 estimate D2E/DX2 ! ! R2 R(1,3) 1.0721 estimate D2E/DX2 ! ! R3 R(1,4) 1.3683 estimate D2E/DX2 ! ! R4 R(1,9) 2.2666 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.6438 estimate D2E/DX2 ! ! R6 R(1,11) 2.5371 estimate D2E/DX2 ! ! R7 R(1,12) 2.82 estimate D2E/DX2 ! ! R8 R(2,9) 2.6438 estimate D2E/DX2 ! ! R9 R(3,9) 2.536 estimate D2E/DX2 ! ! R10 R(3,12) 2.8441 estimate D2E/DX2 ! ! R11 R(4,5) 1.3932 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.8205 estimate D2E/DX2 ! ! R14 R(4,11) 2.8458 estimate D2E/DX2 ! ! R15 R(4,13) 2.797 estimate D2E/DX2 ! ! R16 R(5,7) 1.0743 estimate D2E/DX2 ! ! R17 R(5,8) 1.0732 estimate D2E/DX2 ! ! R18 R(5,12) 2.7965 estimate D2E/DX2 ! ! R19 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,15) 2.6072 estimate D2E/DX2 ! ! R21 R(5,16) 2.5342 estimate D2E/DX2 ! ! R22 R(7,13) 2.6086 estimate D2E/DX2 ! ! R23 R(8,13) 2.5337 estimate D2E/DX2 ! ! R24 R(9,10) 1.0738 estimate D2E/DX2 ! ! R25 R(9,11) 1.0721 estimate D2E/DX2 ! ! R26 R(9,12) 1.3682 estimate D2E/DX2 ! ! R27 R(12,13) 1.3932 estimate D2E/DX2 ! ! R28 R(12,14) 1.076 estimate D2E/DX2 ! ! R29 R(13,15) 1.0743 estimate D2E/DX2 ! ! R30 R(13,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.4264 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6081 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.3945 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.2043 estimate D2E/DX2 ! ! A5 A(1,4,6) 118.3415 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8332 estimate D2E/DX2 ! ! A7 A(4,5,7) 119.644 estimate D2E/DX2 ! ! A8 A(4,5,8) 119.3083 estimate D2E/DX2 ! ! A9 A(7,5,8) 114.8643 estimate D2E/DX2 ! ! A10 A(10,9,11) 115.434 estimate D2E/DX2 ! ! A11 A(10,9,12) 120.5836 estimate D2E/DX2 ! ! A12 A(11,9,12) 120.4006 estimate D2E/DX2 ! ! A13 A(9,12,13) 122.2107 estimate D2E/DX2 ! ! A14 A(9,12,14) 118.3255 estimate D2E/DX2 ! ! A15 A(13,12,14) 117.8402 estimate D2E/DX2 ! ! A16 A(12,13,15) 119.6779 estimate D2E/DX2 ! ! A17 A(12,13,16) 119.3297 estimate D2E/DX2 ! ! A18 A(15,13,16) 114.8539 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.3314 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -12.1674 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 24.9474 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -169.8885 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -179.3214 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -28.362 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 15.4428 estimate D2E/DX2 ! ! D8 D(6,4,5,8) 166.4023 estimate D2E/DX2 ! ! D9 D(10,9,12,13) -177.3491 estimate D2E/DX2 ! ! D10 D(10,9,12,14) -12.1961 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 24.9604 estimate D2E/DX2 ! ! D12 D(11,9,12,14) -169.8866 estimate D2E/DX2 ! ! D13 D(9,12,13,15) -179.3903 estimate D2E/DX2 ! ! D14 D(9,12,13,16) -28.3357 estimate D2E/DX2 ! ! D15 D(14,12,13,15) 15.3882 estimate D2E/DX2 ! ! D16 D(14,12,13,16) 166.4428 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 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 -0.779070 -0.581395 0.000000 2 1 0 -0.511960 -1.505057 0.478083 3 1 0 -0.986353 -0.649508 -1.049704 4 6 0 -0.436218 0.618320 0.561527 5 6 0 -0.812468 1.835990 -0.001146 6 1 0 -0.075839 0.623376 1.575362 7 1 0 -0.511385 2.753989 0.468581 8 1 0 -0.963781 1.900223 -1.061693 9 6 0 -2.988675 -0.580484 0.505048 10 1 0 -3.256612 -1.503680 0.026519 11 1 0 -2.782608 -0.648932 1.554963 12 6 0 -3.329932 0.619505 -0.056782 13 6 0 -2.953183 1.836945 0.506139 14 1 0 -3.689168 0.624602 -1.071033 15 1 0 -3.251840 2.755489 0.035879 16 1 0 -2.802267 1.901449 1.566911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073807 0.000000 3 H 1.072140 1.814152 0.000000 4 C 1.368276 2.126366 2.122759 0.000000 5 C 2.417616 3.388593 2.703222 1.393156 0.000000 6 H 2.104228 2.434020 3.056181 1.075992 2.120951 7 H 3.378759 4.259057 3.756937 2.139011 1.074252 8 H 2.705502 3.764437 2.549860 2.134583 1.073211 9 C 2.266590 2.643800 2.536003 2.820525 3.291117 10 H 2.643771 2.781550 2.653666 3.569838 4.138598 11 H 2.537053 2.654894 3.163989 2.845768 3.532388 12 C 2.819979 3.569427 2.844056 2.959036 2.796526 13 C 3.291097 4.138760 3.531504 2.797004 2.200000 14 H 3.327193 4.126725 2.988147 3.639641 3.299625 15 H 4.153393 5.084755 4.231421 3.573727 2.607179 16 H 3.565536 4.246803 4.080637 2.873222 2.534243 6 7 8 9 10 6 H 0.000000 7 H 2.440117 0.000000 8 H 3.061510 1.809784 0.000000 9 C 3.328583 4.154155 3.564938 0.000000 10 H 4.128026 5.085217 4.245920 1.073811 0.000000 11 H 2.990950 4.233031 4.080836 1.072134 1.814226 12 C 3.640471 3.574386 2.872065 1.368241 2.126083 13 C 3.300772 2.608594 2.533737 2.417690 3.388492 14 H 4.478790 4.123471 3.009158 2.104033 2.433374 15 H 4.123457 2.774406 2.677939 3.379067 4.259182 16 H 3.011138 2.679794 3.207739 2.705973 3.764855 11 12 13 14 15 11 H 0.000000 12 C 2.122786 0.000000 13 C 2.703464 1.393191 0.000000 14 H 3.056076 1.076003 2.121066 0.000000 15 H 3.757377 2.139419 1.074273 2.440736 0.000000 16 H 2.550485 2.134992 1.073393 3.061974 1.809851 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 1.104171 -1.206292 -0.252447 2 1 0 1.371281 -2.129954 0.225635 3 1 0 0.896888 -1.274405 -1.302152 4 6 0 1.447024 -0.006576 0.309080 5 6 0 1.070773 1.211093 -0.253593 6 1 0 1.807402 -0.001520 1.322915 7 1 0 1.371856 2.129092 0.216134 8 1 0 0.919460 1.275327 -1.314141 9 6 0 -1.105434 -1.205380 0.252600 10 1 0 -1.373370 -2.128576 -0.225928 11 1 0 -0.899367 -1.273829 1.302516 12 6 0 -1.446691 -0.005391 -0.309230 13 6 0 -1.069942 1.212049 0.253691 14 1 0 -1.805927 -0.000295 -1.323481 15 1 0 -1.368599 2.130593 -0.216569 16 1 0 -0.919026 1.276552 1.314463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552505 3.5966094 2.3024367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 226.9427865668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.614230066 A.U. after 12 cycles Convg = 0.3094D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** 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 -- -11.17279 -11.17208 -11.16756 -11.16679 -11.15356 Alpha occ. eigenvalues -- -11.15352 -1.08782 -1.04062 -0.93786 -0.88062 Alpha occ. eigenvalues -- -0.75718 -0.74716 -0.65285 -0.63777 -0.60277 Alpha occ. eigenvalues -- -0.57987 -0.52971 -0.51425 -0.50310 -0.49505 Alpha occ. eigenvalues -- -0.47873 -0.30685 -0.29567 Alpha virt. eigenvalues -- 0.15104 0.17310 0.28209 0.28800 0.31394 Alpha virt. eigenvalues -- 0.31651 0.32692 0.32965 0.37660 0.38209 Alpha virt. eigenvalues -- 0.38725 0.38778 0.41691 0.53966 0.54003 Alpha virt. eigenvalues -- 0.58384 0.58826 0.87280 0.87815 0.88784 Alpha virt. eigenvalues -- 0.93184 0.98347 1.00055 1.05750 1.07034 Alpha virt. eigenvalues -- 1.07092 1.08104 1.11404 1.13420 1.17805 Alpha virt. eigenvalues -- 1.23869 1.30028 1.30465 1.31723 1.34015 Alpha virt. eigenvalues -- 1.34813 1.38069 1.40320 1.40885 1.43315 Alpha virt. eigenvalues -- 1.46173 1.51379 1.60643 1.64138 1.66147 Alpha virt. eigenvalues -- 1.75620 1.85171 1.96652 2.22176 2.25667 Alpha virt. eigenvalues -- 2.63958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293978 0.390957 0.398630 0.461538 -0.104736 -0.041150 2 H 0.390957 0.469271 -0.023381 -0.046955 0.002963 -0.002113 3 H 0.398630 -0.023381 0.466693 -0.052171 0.000409 0.002199 4 C 0.461538 -0.046955 -0.052171 5.268898 0.420226 0.405553 5 C -0.104736 0.002963 0.000409 0.420226 5.294538 -0.040159 6 H -0.041150 -0.002113 0.002199 0.405553 -0.040159 0.463374 7 H 0.003060 -0.000057 -0.000011 -0.045785 0.388936 -0.002098 8 H 0.000734 -0.000014 0.001805 -0.051629 0.395487 0.002163 9 C 0.068375 -0.004547 -0.009651 -0.031252 -0.016133 0.000050 10 H -0.004560 -0.000050 -0.000222 0.000410 0.000100 -0.000006 11 H -0.009611 -0.000221 0.000454 -0.003535 0.000281 0.000251 12 C -0.031321 0.000411 -0.003557 -0.035653 -0.035495 0.000025 13 C -0.016142 0.000099 0.000282 -0.035436 0.124951 0.000206 14 H 0.000051 -0.000006 0.000254 0.000025 0.000206 0.000003 15 H 0.000121 0.000000 -0.000005 0.000490 -0.007443 -0.000007 16 H 0.000304 -0.000004 0.000003 -0.003069 -0.011468 0.000235 7 8 9 10 11 12 1 C 0.003060 0.000734 0.068375 -0.004560 -0.009611 -0.031321 2 H -0.000057 -0.000014 -0.004547 -0.000050 -0.000221 0.000411 3 H -0.000011 0.001805 -0.009651 -0.000222 0.000454 -0.003557 4 C -0.045785 -0.051629 -0.031252 0.000410 -0.003535 -0.035653 5 C 0.388936 0.395487 -0.016133 0.000100 0.000281 -0.035495 6 H -0.002098 0.002163 0.000050 -0.000006 0.000251 0.000025 7 H 0.472862 -0.023729 0.000120 0.000000 -0.000004 0.000489 8 H -0.023729 0.471637 0.000304 -0.000004 0.000003 -0.003082 9 C 0.000120 0.000304 5.293986 0.390970 0.398608 0.461494 10 H 0.000000 -0.000004 0.390970 0.469318 -0.023370 -0.047006 11 H -0.000004 0.000003 0.398608 -0.023370 0.466624 -0.052151 12 C 0.000489 -0.003082 0.461494 -0.047006 -0.052151 5.268972 13 C -0.007411 -0.011501 -0.104725 0.002965 0.000409 0.420289 14 H -0.000007 0.000237 -0.041186 -0.002117 0.002200 0.405558 15 H 0.000009 -0.000175 0.003056 -0.000057 -0.000011 -0.045741 16 H -0.000173 0.000477 0.000734 -0.000014 0.001803 -0.051579 13 14 15 16 1 C -0.016142 0.000051 0.000121 0.000304 2 H 0.000099 -0.000006 0.000000 -0.000004 3 H 0.000282 0.000254 -0.000005 0.000003 4 C -0.035436 0.000025 0.000490 -0.003069 5 C 0.124951 0.000206 -0.007443 -0.011468 6 H 0.000206 0.000003 -0.000007 0.000235 7 H -0.007411 -0.000007 0.000009 -0.000173 8 H -0.011501 0.000237 -0.000175 0.000477 9 C -0.104725 -0.041186 0.003056 0.000734 10 H 0.002965 -0.002117 -0.000057 -0.000014 11 H 0.000409 0.002200 -0.000011 0.001803 12 C 0.420289 0.405558 -0.045741 -0.051579 13 C 5.294412 -0.040137 0.388906 0.395461 14 H -0.040137 0.463376 -0.002092 0.002160 15 H 0.388906 -0.002092 0.472793 -0.023729 16 H 0.395461 0.002160 -0.023729 0.471581 Mulliken atomic charges: 1 1 C -0.410226 2 H 0.213646 3 H 0.218268 4 C -0.251655 5 C -0.412665 6 H 0.211472 7 H 0.213800 8 H 0.217289 9 C -0.410205 10 H 0.213644 11 H 0.218271 12 C -0.251653 13 C -0.412629 14 H 0.211474 15 H 0.213887 16 H 0.217280 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.021689 2 H 0.000000 3 H 0.000000 4 C -0.040183 5 C 0.018424 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.021711 10 H 0.000000 11 H 0.000000 12 C -0.040178 13 C 0.018537 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 599.8460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8806 YY= -35.6394 ZZ= -36.5748 XY= 0.0065 XZ= 1.8961 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1823 YY= 3.0588 ZZ= 2.1235 XY= 0.0065 XZ= 1.8961 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0148 YYY= -0.5330 ZZZ= 0.0005 XYY= 0.0004 XXY= 0.5834 XXZ= 0.0094 XZZ= -0.0053 YZZ= -0.0423 YYZ= -0.0007 XYZ= -0.1314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.5224 YYYY= -307.9846 ZZZZ= -87.1861 XXXY= 0.0532 XXXZ= 13.7128 YYYX= 0.0138 YYYZ= -0.0088 ZZZX= 2.6055 ZZZY= -0.0007 XXYY= -117.4337 XXZZ= -79.8414 YYZZ= -68.7893 XXYZ= -0.0015 YYXZ= 4.1507 ZZXY= 0.0045 N-N= 2.269427865668D+02 E-N=-9.921437145128D+02 KE= 2.310980165391D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004116132 -0.000050184 0.000928880 2 1 -0.000007208 -0.000004123 0.000011240 3 1 -0.000010815 -0.000007433 -0.000015407 4 6 -0.000045583 -0.000013279 0.000032929 5 6 -0.021242476 0.000019545 0.005146559 6 1 0.000005777 -0.000022115 0.000002320 7 1 -0.000055580 0.000042372 -0.000000750 8 1 -0.000008349 0.000012825 -0.000097917 9 6 0.004062466 -0.000050608 -0.000935408 10 1 0.000038469 -0.000024890 0.000008939 11 1 0.000056415 -0.000006240 0.000014751 12 6 0.000003522 0.000091662 0.000004083 13 6 0.021399846 0.000054341 -0.005078537 14 1 -0.000013620 0.000012615 0.000006985 15 1 -0.000042997 -0.000017857 0.000006400 16 1 -0.000023733 -0.000036631 -0.000035067 ------------------------------------------------------------------- Cartesian Forces: Max 0.021399846 RMS 0.004556831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006667910 RMS 0.001538279 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020087 RMS(Int)= 0.00052211 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779453 -0.581501 0.000118 2 1 0 -0.511941 -1.505199 0.478303 3 1 0 -0.986384 -0.649600 -1.049812 4 6 0 -0.436296 0.618391 0.561605 5 6 0 -0.812472 1.836071 -0.001191 6 1 0 -0.075858 0.623494 1.575419 7 1 0 -0.511335 2.754090 0.468393 8 1 0 -0.963856 1.900189 -1.061740 9 6 0 -2.988292 -0.580590 0.504929 10 1 0 -3.256631 -1.503821 0.026300 11 1 0 -2.782577 -0.649024 1.555071 12 6 0 -3.329853 0.619576 -0.056860 13 6 0 -2.953180 1.837026 0.506184 14 1 0 -3.689149 0.624720 -1.071090 15 1 0 -3.251889 2.755591 0.036066 16 1 0 -2.802192 1.901415 1.566957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072292 1.814464 0.000000 4 C 1.368490 2.126569 2.122984 0.000000 5 C 2.417797 3.388851 2.703406 1.393194 0.000000 6 H 2.104431 2.434167 3.056413 1.075992 2.121000 7 H 3.378955 4.259301 3.757090 2.139049 1.074222 8 H 2.705612 3.764655 2.549916 2.134613 1.073215 9 C 2.265790 2.643468 2.535669 2.820187 3.290988 10 H 2.643439 2.781659 2.653626 3.569961 4.138785 11 H 2.536718 2.654854 3.164130 2.845759 3.532557 12 C 2.819641 3.569551 2.844047 2.958914 2.796456 13 C 3.290967 4.138947 3.531673 2.796935 2.200014 14 H 3.326979 4.126963 2.988191 3.639614 3.299595 15 H 4.153362 5.084999 4.231662 3.573706 2.607233 16 H 3.565294 4.246814 4.080724 2.873037 2.534235 6 7 8 9 10 6 H 0.000000 7 H 2.440202 0.000000 8 H 3.061551 1.809759 0.000000 9 C 3.328369 4.154124 3.564696 0.000000 10 H 4.128263 5.085460 4.245931 1.073987 0.000000 11 H 2.990993 4.233272 4.080922 1.072287 1.814538 12 C 3.640445 3.574365 2.871880 1.368455 2.126286 13 C 3.300743 2.608647 2.533729 2.417871 3.388750 14 H 4.478827 4.123437 3.009009 2.104236 2.433521 15 H 4.123423 2.774444 2.678056 3.379263 4.259425 16 H 3.010988 2.679911 3.207729 2.706083 3.765072 11 12 13 14 15 11 H 0.000000 12 C 2.123011 0.000000 13 C 2.703647 1.393229 0.000000 14 H 3.056308 1.076003 2.121116 0.000000 15 H 3.757529 2.139456 1.074244 2.440820 0.000000 16 H 2.550541 2.135022 1.073397 3.062015 1.809826 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 1.103787 -1.206408 -0.252329 2 1 0 1.371298 -2.130106 0.225855 3 1 0 0.896856 -1.274507 -1.302259 4 6 0 1.446945 -0.006516 0.309158 5 6 0 1.070771 1.211163 -0.253639 6 1 0 1.807383 -0.001414 1.322971 7 1 0 1.371908 2.129183 0.215946 8 1 0 0.919386 1.275282 -1.314187 9 6 0 -1.105052 -1.205495 0.252482 10 1 0 -1.373392 -2.128726 -0.226148 11 1 0 -0.899337 -1.273929 1.302623 12 6 0 -1.446612 -0.005329 -0.309308 13 6 0 -1.069938 1.212120 0.253737 14 1 0 -1.805908 -0.000185 -1.323538 15 1 0 -1.368646 2.130686 -0.216381 16 1 0 -0.918949 1.276509 1.314510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546448 3.5972413 2.3025739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 226.9393865013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.614235791 A.U. after 8 cycles Convg = 0.8781D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004128672 -0.000051080 0.000938075 2 1 -0.000053442 0.000098990 -0.000057123 3 1 0.000016690 -0.000012281 0.000097258 4 6 -0.000087096 0.000022646 -0.000064629 5 6 -0.021121763 -0.000124855 0.005162497 6 1 0.000000485 -0.000026723 0.000000170 7 1 -0.000056720 0.000058929 0.000018139 8 1 -0.000019761 0.000011951 -0.000090646 9 6 0.004075046 -0.000051558 -0.000944264 10 1 0.000084757 0.000078123 0.000077299 11 1 0.000029030 -0.000011038 -0.000098174 12 6 0.000044869 0.000127602 0.000101571 13 6 0.021279012 -0.000089892 -0.005094503 14 1 -0.000008329 0.000008005 0.000009138 15 1 -0.000041767 -0.000001310 -0.000012474 16 1 -0.000012340 -0.000037511 -0.000042335 ------------------------------------------------------------------- Cartesian Forces: Max 0.021279012 RMS 0.004534823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006615277 RMS 0.001525097 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018439 RMS(Int)= 0.00052117 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779065 -0.581490 -0.000010 2 1 0 -0.511889 -1.505128 0.478006 3 1 0 -0.986372 -0.649610 -1.049720 4 6 0 -0.436293 0.618284 0.561579 5 6 0 -0.812864 1.836114 -0.001070 6 1 0 -0.075860 0.623342 1.575394 7 1 0 -0.511354 2.754146 0.468742 8 1 0 -0.963842 1.900279 -1.061833 9 6 0 -2.988680 -0.580579 0.505058 10 1 0 -3.256683 -1.503750 0.026595 11 1 0 -2.782589 -0.649034 1.554980 12 6 0 -3.329857 0.619468 -0.056833 13 6 0 -2.952787 1.837069 0.506063 14 1 0 -3.689147 0.624567 -1.071066 15 1 0 -3.251870 2.755648 0.035718 16 1 0 -2.802206 1.901505 1.567050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073774 0.000000 3 H 1.072151 1.814110 0.000000 4 C 1.368332 2.126400 2.122834 0.000000 5 C 2.417841 3.388805 2.703442 1.393374 0.000000 6 H 2.104286 2.434084 3.056250 1.075992 2.121139 7 H 3.379034 4.259285 3.757250 2.139197 1.074437 8 H 2.705696 3.764594 2.550018 2.134780 1.073373 9 C 2.266604 2.643864 2.536008 2.820487 3.291009 10 H 2.643835 2.781666 2.653738 3.569851 4.138563 11 H 2.537058 2.654966 3.163994 2.845707 3.532289 12 C 2.819941 3.569440 2.843995 2.958910 2.796174 13 C 3.290989 4.138726 3.531405 2.796653 2.199194 14 H 3.327208 4.126766 2.988140 3.639592 3.299354 15 H 4.153617 5.085010 4.231600 3.573840 2.606846 16 H 3.565676 4.246966 4.080800 2.873182 2.533921 6 7 8 9 10 6 H 0.000000 7 H 2.440217 0.000000 8 H 3.061707 1.810109 0.000000 9 C 3.328598 4.154378 3.565077 0.000000 10 H 4.128066 5.085471 4.246082 1.073777 0.000000 11 H 2.990943 4.233209 4.080998 1.072145 1.814184 12 C 3.640423 3.574499 2.872025 1.368297 2.126116 13 C 3.300502 2.608260 2.533415 2.417915 3.388704 14 H 4.478794 4.123650 3.009122 2.104091 2.433438 15 H 4.123636 2.774517 2.677936 3.379343 4.259410 16 H 3.011101 2.679791 3.207897 2.706168 3.765012 11 12 13 14 15 11 H 0.000000 12 C 2.122862 0.000000 13 C 2.703684 1.393408 0.000000 14 H 3.056145 1.076003 2.121254 0.000000 15 H 3.757691 2.139605 1.074459 2.440837 0.000000 16 H 2.550644 2.135189 1.073555 3.062171 1.810176 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 1.104175 -1.206386 -0.252458 2 1 0 1.371351 -2.130024 0.225559 3 1 0 0.896869 -1.274505 -1.302168 4 6 0 1.446948 -0.006612 0.309131 5 6 0 1.070377 1.211219 -0.253517 6 1 0 1.807381 -0.001554 1.322947 7 1 0 1.371889 2.129251 0.216295 8 1 0 0.919400 1.275384 -1.314280 9 6 0 -1.105440 -1.205473 0.252610 10 1 0 -1.373443 -2.128644 -0.225852 11 1 0 -0.899348 -1.273929 1.302532 12 6 0 -1.446616 -0.005426 -0.309281 13 6 0 -1.069546 1.212175 0.253615 14 1 0 -1.805906 -0.000326 -1.323513 15 1 0 -1.368628 2.130754 -0.216730 16 1 0 -0.918964 1.276611 1.314603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5545670 3.5972282 2.3025397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 226.9384857490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.614263322 A.U. after 9 cycles Convg = 0.1782D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003994194 0.000113191 0.000948505 2 1 -0.000006924 -0.000023943 0.000032391 3 1 -0.000023137 -0.000000597 -0.000002963 4 6 -0.000087523 -0.000092619 -0.000055351 5 6 -0.021270427 0.000043773 0.005143209 6 1 0.000002352 -0.000020464 0.000000372 7 1 -0.000104144 -0.000063767 -0.000073767 8 1 0.000014359 0.000022005 0.000019801 9 6 0.003940739 0.000112927 -0.000954995 10 1 0.000038185 -0.000044705 -0.000012222 11 1 0.000068741 0.000000584 0.000002272 12 6 0.000045236 0.000012380 0.000092338 13 6 0.021428090 0.000078409 -0.005075022 14 1 -0.000010193 0.000014259 0.000008932 15 1 0.000005141 -0.000123955 0.000079349 16 1 -0.000046301 -0.000027479 -0.000152852 ------------------------------------------------------------------- Cartesian Forces: Max 0.021428090 RMS 0.004558055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006633705 RMS 0.001528436 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03819 0.00049 0.01641 0.01788 0.01994 Eigenvalues --- 0.02008 0.02030 0.02051 0.02272 0.02294 Eigenvalues --- 0.02394 0.02417 0.02520 0.02529 0.02585 Eigenvalues --- 0.02842 0.11126 0.13883 0.14164 0.14983 Eigenvalues --- 0.15238 0.15400 0.15543 0.15741 0.15773 Eigenvalues --- 0.15802 0.16136 0.19236 0.32821 0.33209 Eigenvalues --- 0.33929 0.33999 0.34376 0.35180 0.36136 Eigenvalues --- 0.36474 0.36482 0.36728 0.42859 0.44152 Eigenvalues --- 0.45830 0.479931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00513 -0.00117 0.09803 -0.35599 -0.21991 R6 R7 R8 R9 R10 1 -0.09354 -0.14746 -0.21993 -0.09336 0.03699 R11 R12 R13 R14 R15 1 -0.11441 -0.00029 -0.14743 0.03694 0.15253 R16 R17 R18 R19 R20 1 -0.00743 -0.00222 0.15252 0.39269 0.22066 R21 R22 R23 R24 R25 1 0.10768 0.22111 0.10756 0.00514 -0.00115 R26 R27 R28 R29 R30 1 0.09802 -0.11440 -0.00029 -0.00736 -0.00225 A1 A2 A3 A4 A5 1 -0.01130 -0.03823 -0.03864 -0.00082 -0.01080 A6 A7 A8 A9 A10 1 0.01236 0.05863 0.05193 0.02325 -0.01141 A11 A12 A13 A14 A15 1 -0.03817 -0.03872 -0.00086 -0.01080 0.01238 A16 A17 A18 D1 D2 1 0.05852 0.05182 0.02306 -0.15730 -0.15225 D3 D4 D5 D6 D7 1 0.10892 0.11397 -0.16297 0.13565 -0.16474 D8 D9 D10 D11 D12 1 0.13389 -0.15730 -0.15231 0.10884 0.11384 D13 D14 D15 D16 1 -0.16326 0.13572 -0.16497 0.13401 RFO step: Lambda0=1.280612424D-03 Lambda=-8.13346604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.01638171 RMS(Int)= 0.00040833 Iteration 2 RMS(Cart)= 0.00032658 RMS(Int)= 0.00028593 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00002 0.00000 0.00035 0.00034 2.02954 R2 2.02605 0.00034 0.00000 -0.00125 -0.00127 2.02478 R3 2.58567 0.00086 0.00000 0.00611 0.00607 2.59173 R4 4.28323 -0.00117 0.00000 -0.12308 -0.12316 4.16008 R5 4.99600 -0.00002 0.00000 -0.08602 -0.08600 4.91001 R6 4.79434 -0.00050 0.00000 -0.06376 -0.06382 4.73051 R7 5.32899 -0.00085 0.00000 -0.05718 -0.05736 5.27163 R8 4.99606 -0.00002 0.00000 -0.08598 -0.08596 4.91010 R9 4.79235 -0.00048 0.00000 -0.06334 -0.06340 4.72895 R10 5.37449 -0.00051 0.00000 -0.01652 -0.01630 5.35819 R11 2.63268 0.00193 0.00000 -0.00668 -0.00672 2.62596 R12 2.03333 0.00000 0.00000 -0.00123 -0.00123 2.03210 R13 5.33002 -0.00086 0.00000 -0.05738 -0.05755 5.27247 R14 5.37772 -0.00054 0.00000 -0.01712 -0.01690 5.36082 R15 5.28557 -0.00301 0.00000 -0.03581 -0.03566 5.24991 R16 2.03004 0.00152 0.00000 0.00114 0.00117 2.03121 R17 2.02808 0.00144 0.00000 0.00040 0.00042 2.02849 R18 5.28467 -0.00300 0.00000 -0.03560 -0.03545 5.24922 R19 4.15740 -0.00667 0.00000 -0.07373 -0.07377 4.08363 R20 4.92685 -0.00265 0.00000 -0.05202 -0.05206 4.87479 R21 4.78902 -0.00270 0.00000 -0.06368 -0.06373 4.72530 R22 4.92953 -0.00270 0.00000 -0.05286 -0.05291 4.87662 R23 4.78807 -0.00267 0.00000 -0.06352 -0.06356 4.72451 R24 2.02921 0.00002 0.00000 0.00035 0.00034 2.02955 R25 2.02604 0.00036 0.00000 -0.00122 -0.00124 2.02480 R26 2.58560 0.00090 0.00000 0.00613 0.00608 2.59168 R27 2.63275 0.00183 0.00000 -0.00675 -0.00680 2.62595 R28 2.03335 0.00000 0.00000 -0.00123 -0.00123 2.03212 R29 2.03008 0.00147 0.00000 0.00108 0.00111 2.03119 R30 2.02842 0.00132 0.00000 0.00029 0.00032 2.02874 A1 2.01457 -0.00012 0.00000 -0.00345 -0.00427 2.01030 A2 2.10501 -0.00012 0.00000 -0.01184 -0.01257 2.09244 A3 2.10128 0.00000 0.00000 -0.00902 -0.00989 2.09139 A4 2.13287 -0.00012 0.00000 -0.01529 -0.01563 2.11723 A5 2.06545 0.00003 0.00000 0.00149 0.00125 2.06670 A6 2.05658 -0.00001 0.00000 0.00450 0.00427 2.06085 A7 2.08818 -0.00107 0.00000 -0.00699 -0.00714 2.08104 A8 2.08232 -0.00096 0.00000 -0.00541 -0.00556 2.07676 A9 2.00476 0.00021 0.00000 -0.00042 -0.00057 2.00419 A10 2.01470 -0.00015 0.00000 -0.00353 -0.00435 2.01036 A11 2.10458 -0.00008 0.00000 -0.01173 -0.01246 2.09212 A12 2.10139 0.00000 0.00000 -0.00903 -0.00989 2.09150 A13 2.13298 -0.00012 0.00000 -0.01529 -0.01562 2.11736 A14 2.06517 0.00007 0.00000 0.00156 0.00132 2.06649 A15 2.05670 -0.00005 0.00000 0.00443 0.00420 2.06090 A16 2.08877 -0.00113 0.00000 -0.00715 -0.00731 2.08146 A17 2.08270 -0.00100 0.00000 -0.00554 -0.00570 2.07700 A18 2.00458 0.00027 0.00000 -0.00035 -0.00051 2.00407 D1 -3.09502 0.00025 0.00000 -0.00204 -0.00193 -3.09695 D2 -0.21236 -0.00021 0.00000 -0.04306 -0.04283 -0.25519 D3 0.43541 0.00099 0.00000 0.07143 0.07107 0.50649 D4 -2.96511 0.00053 0.00000 0.03041 0.03018 -2.93494 D5 -3.12975 0.00167 0.00000 -0.01893 -0.01890 3.13453 D6 -0.49501 -0.00225 0.00000 -0.04702 -0.04699 -0.54200 D7 0.26953 0.00212 0.00000 0.02230 0.02227 0.29180 D8 2.90427 -0.00180 0.00000 -0.00579 -0.00582 2.89845 D9 -3.09533 0.00026 0.00000 -0.00188 -0.00178 -3.09711 D10 -0.21286 -0.00019 0.00000 -0.04284 -0.04261 -0.25547 D11 0.43564 0.00099 0.00000 0.07142 0.07106 0.50670 D12 -2.96508 0.00053 0.00000 0.03046 0.03023 -2.93485 D13 -3.13095 0.00173 0.00000 -0.01846 -0.01844 3.13380 D14 -0.49455 -0.00228 0.00000 -0.04716 -0.04713 -0.54168 D15 0.26858 0.00216 0.00000 0.02269 0.02266 0.29123 D16 2.90497 -0.00185 0.00000 -0.00601 -0.00604 2.89894 Item Value Threshold Converged? Maximum Force 0.006668 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.060789 0.001800 NO RMS Displacement 0.016426 0.001200 NO Predicted change in Energy=-2.148034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811223 -0.576400 0.005541 2 1 0 -0.527907 -1.498836 0.477017 3 1 0 -0.991545 -0.639845 -1.048738 4 6 0 -0.435987 0.619320 0.562699 5 6 0 -0.830518 1.830317 0.006988 6 1 0 -0.075101 0.620952 1.575676 7 1 0 -0.522689 2.747716 0.474923 8 1 0 -0.976350 1.892595 -1.054667 9 6 0 -2.956507 -0.575454 0.499500 10 1 0 -3.240655 -1.497457 0.027664 11 1 0 -2.777166 -0.639214 1.553938 12 6 0 -3.330189 0.620596 -0.057931 13 6 0 -2.934975 1.831300 0.497924 14 1 0 -3.690210 0.622357 -1.071225 15 1 0 -3.240857 2.749139 0.029598 16 1 0 -2.789478 1.893742 1.559745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073986 0.000000 3 H 1.071468 1.811285 0.000000 4 C 1.371486 2.121880 2.119167 0.000000 5 C 2.406795 3.375761 2.691131 1.389598 0.000000 6 H 2.107333 2.430141 3.052380 1.075343 2.119906 7 H 3.369468 4.246555 3.743920 2.131968 1.074869 8 H 2.692071 3.748195 2.532493 2.128167 1.073432 9 C 2.201418 2.598314 2.502451 2.790072 3.248097 10 H 2.598264 2.749713 2.636785 3.554317 4.108925 11 H 2.503280 2.637779 3.156321 2.836826 3.504437 12 C 2.789627 3.554004 2.835431 2.959998 2.777768 13 C 3.248042 4.109041 3.503661 2.778134 2.160962 14 H 3.299243 4.110556 2.979338 3.641385 3.286266 15 H 4.118605 5.060195 4.208019 3.561968 2.579628 16 H 3.525712 4.218600 4.056576 2.856076 2.500520 6 7 8 9 10 6 H 0.000000 7 H 2.436209 0.000000 8 H 3.057455 1.810161 0.000000 9 C 3.300309 4.119167 3.525298 0.000000 10 H 4.111536 5.060521 4.217935 1.073992 0.000000 11 H 2.981551 4.209303 4.056824 1.071479 1.811330 12 C 3.642015 3.562391 2.855176 1.371460 2.121671 13 C 3.287152 2.580595 2.500102 2.406851 3.375678 14 H 4.480524 4.115934 2.996468 2.107190 2.429664 15 H 4.116011 2.754406 2.652790 3.369656 4.246596 16 H 2.998014 2.654137 3.181601 2.692387 3.748475 11 12 13 14 15 11 H 0.000000 12 C 2.119216 0.000000 13 C 2.691376 1.389594 0.000000 14 H 3.052325 1.075352 2.119941 0.000000 15 H 3.744269 2.132214 1.074859 2.436581 0.000000 16 H 2.532992 2.128414 1.073561 3.057735 1.810192 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 1.070254 -1.201284 -0.254839 2 1 0 1.357125 -2.123706 0.214510 3 1 0 0.882156 -1.264720 -1.307759 4 6 0 1.449491 -0.005544 0.299561 5 6 0 1.050761 1.205431 -0.253192 6 1 0 1.817848 -0.003904 1.309845 7 1 0 1.361958 2.122846 0.212479 8 1 0 0.897087 1.267722 -1.313739 9 6 0 -1.071324 -1.200537 0.254951 10 1 0 -1.358868 -2.122553 -0.214796 11 1 0 -0.884194 -1.264305 1.308034 12 6 0 -1.449217 -0.004506 -0.299676 13 6 0 -1.050013 1.206219 0.253274 14 1 0 -1.816712 -0.002752 -1.310283 15 1 0 -1.359425 2.124042 -0.212758 16 1 0 -0.896683 1.268650 1.313993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961194 3.6745274 2.3410677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.1602467069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.615994598 A.U. after 11 cycles Convg = 0.5291D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002743371 -0.003172363 0.000682813 2 1 -0.000655752 -0.000798586 -0.000248151 3 1 -0.000913950 -0.000445663 -0.000729662 4 6 -0.003818300 0.001350999 0.001440507 5 6 -0.014660677 0.002019246 0.003223950 6 1 0.000459139 0.000025355 0.000290081 7 1 -0.000829211 0.000465562 -0.000473106 8 1 -0.000395083 0.000540814 0.000026859 9 6 0.002704969 -0.003173804 -0.000682672 10 1 0.000675680 -0.000812480 0.000262537 11 1 0.000950768 -0.000439877 0.000719685 12 6 0.003775208 0.001405491 -0.001421870 13 6 0.014778171 0.002042816 -0.003155115 14 1 -0.000464394 0.000046647 -0.000284832 15 1 0.000757549 0.000437925 0.000469203 16 1 0.000379255 0.000507918 -0.000120227 ------------------------------------------------------------------- Cartesian Forces: Max 0.014778171 RMS 0.003365390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005343648 RMS 0.001737869 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03859 0.00293 0.01638 0.01795 0.01998 Eigenvalues --- 0.02036 0.02038 0.02067 0.02292 0.02360 Eigenvalues --- 0.02438 0.02441 0.02608 0.02649 0.02807 Eigenvalues --- 0.03040 0.10755 0.14001 0.14039 0.14785 Eigenvalues --- 0.15134 0.15340 0.15470 0.15655 0.15717 Eigenvalues --- 0.15790 0.16108 0.19240 0.32716 0.33063 Eigenvalues --- 0.33749 0.33905 0.34317 0.35114 0.36101 Eigenvalues --- 0.36473 0.36482 0.36712 0.42957 0.44150 Eigenvalues --- 0.46034 0.479531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00588 0.00043 0.10340 -0.36722 -0.23303 R6 R7 R8 R9 R10 1 -0.10070 -0.16049 -0.23304 -0.10046 0.03174 R11 R12 R13 R14 R15 1 -0.11070 0.00029 -0.16049 0.03156 0.13948 R16 R17 R18 R19 R20 1 -0.00681 -0.00256 0.13954 0.38396 0.20796 R21 R22 R23 R24 R25 1 0.10464 0.20831 0.10457 0.00589 0.00044 R26 R27 R28 R29 R30 1 0.10339 -0.11066 0.00029 -0.00671 -0.00259 A1 A2 A3 A4 A5 1 -0.01994 -0.03985 -0.04391 0.00453 -0.01220 A6 A7 A8 A9 A10 1 0.00958 0.06300 0.05663 0.02403 -0.02004 A11 A12 A13 A14 A15 1 -0.03976 -0.04397 0.00448 -0.01220 0.00962 A16 A17 A18 D1 D2 1 0.06293 0.05657 0.02390 -0.15529 -0.14649 D3 D4 D5 D6 D7 1 0.10307 0.11187 -0.16043 0.13869 -0.16559 D8 D9 D10 D11 D12 1 0.13353 -0.15529 -0.14655 0.10298 0.11173 D13 D14 D15 D16 1 -0.16069 0.13871 -0.16579 0.13361 RFO step: Lambda0=4.939105757D-04 Lambda=-6.07450321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.02300202 RMS(Int)= 0.00016638 Iteration 2 RMS(Cart)= 0.00016282 RMS(Int)= 0.00004737 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 0.00080 0.00000 0.00207 0.00207 2.03161 R2 2.02478 0.00105 0.00000 0.00184 0.00183 2.02661 R3 2.59173 0.00457 0.00000 0.01423 0.01421 2.60594 R4 4.16008 -0.00176 0.00000 -0.10924 -0.10936 4.05072 R5 4.91001 -0.00073 0.00000 -0.09579 -0.09577 4.81423 R6 4.73051 -0.00048 0.00000 -0.05884 -0.05882 4.67169 R7 5.27163 -0.00131 0.00000 -0.07879 -0.07876 5.19287 R8 4.91010 -0.00072 0.00000 -0.09580 -0.09579 4.81432 R9 4.72895 -0.00046 0.00000 -0.05826 -0.05824 4.67071 R10 5.35819 0.00030 0.00000 -0.02963 -0.02963 5.32856 R11 2.62596 0.00419 0.00000 0.00341 0.00340 2.62936 R12 2.03210 0.00043 0.00000 0.00027 0.00027 2.03237 R13 5.27247 -0.00132 0.00000 -0.07909 -0.07906 5.19341 R14 5.36082 0.00027 0.00000 -0.03058 -0.03058 5.33025 R15 5.24991 -0.00283 0.00000 -0.07615 -0.07612 5.17379 R16 2.03121 0.00136 0.00000 0.00175 0.00175 2.03296 R17 2.02849 0.00102 0.00000 -0.00027 -0.00028 2.02821 R18 5.24922 -0.00281 0.00000 -0.07582 -0.07580 5.17342 R19 4.08363 -0.00534 0.00000 -0.07762 -0.07770 4.00592 R20 4.87479 -0.00243 0.00000 -0.07896 -0.07895 4.79584 R21 4.72530 -0.00191 0.00000 -0.04898 -0.04897 4.67633 R22 4.87662 -0.00247 0.00000 -0.07979 -0.07979 4.79683 R23 4.72451 -0.00189 0.00000 -0.04860 -0.04858 4.67593 R24 2.02955 0.00080 0.00000 0.00207 0.00206 2.03161 R25 2.02480 0.00106 0.00000 0.00185 0.00183 2.02663 R26 2.59168 0.00460 0.00000 0.01423 0.01421 2.60590 R27 2.62595 0.00414 0.00000 0.00341 0.00340 2.62935 R28 2.03212 0.00042 0.00000 0.00027 0.00027 2.03239 R29 2.03119 0.00133 0.00000 0.00176 0.00176 2.03295 R30 2.02874 0.00093 0.00000 -0.00035 -0.00036 2.02838 A1 2.01030 -0.00069 0.00000 -0.00740 -0.00755 2.00275 A2 2.09244 0.00082 0.00000 -0.00187 -0.00199 2.09044 A3 2.09139 0.00019 0.00000 -0.00292 -0.00304 2.08835 A4 2.11723 0.00248 0.00000 0.00122 0.00122 2.11845 A5 2.06670 -0.00111 0.00000 -0.00263 -0.00265 2.06405 A6 2.06085 -0.00109 0.00000 -0.00110 -0.00111 2.05974 A7 2.08104 0.00002 0.00000 0.00197 0.00197 2.08302 A8 2.07676 -0.00025 0.00000 0.00149 0.00149 2.07826 A9 2.00419 -0.00074 0.00000 -0.00388 -0.00388 2.00031 A10 2.01036 -0.00071 0.00000 -0.00745 -0.00759 2.00276 A11 2.09212 0.00086 0.00000 -0.00175 -0.00187 2.09025 A12 2.09150 0.00018 0.00000 -0.00294 -0.00306 2.08844 A13 2.11736 0.00248 0.00000 0.00120 0.00120 2.11855 A14 2.06649 -0.00109 0.00000 -0.00258 -0.00259 2.06390 A15 2.06090 -0.00111 0.00000 -0.00112 -0.00114 2.05976 A16 2.08146 -0.00002 0.00000 0.00180 0.00180 2.08326 A17 2.07700 -0.00028 0.00000 0.00138 0.00138 2.07838 A18 2.00407 -0.00070 0.00000 -0.00383 -0.00383 2.00024 D1 -3.09695 -0.00045 0.00000 -0.00272 -0.00269 -3.09964 D2 -0.25519 0.00041 0.00000 -0.01247 -0.01243 -0.26761 D3 0.50649 -0.00104 0.00000 0.02895 0.02889 0.53538 D4 -2.93494 -0.00019 0.00000 0.01920 0.01916 -2.91578 D5 3.13453 0.00161 0.00000 -0.00677 -0.00677 3.12777 D6 -0.54200 -0.00059 0.00000 -0.00879 -0.00878 -0.55078 D7 0.29180 0.00077 0.00000 0.00321 0.00320 0.29500 D8 2.89845 -0.00144 0.00000 0.00119 0.00119 2.89964 D9 -3.09711 -0.00044 0.00000 -0.00258 -0.00256 -3.09966 D10 -0.25547 0.00042 0.00000 -0.01230 -0.01225 -0.26772 D11 0.50670 -0.00105 0.00000 0.02894 0.02888 0.53558 D12 -2.93485 -0.00019 0.00000 0.01923 0.01919 -2.91566 D13 3.13380 0.00165 0.00000 -0.00641 -0.00641 3.12739 D14 -0.54168 -0.00061 0.00000 -0.00889 -0.00888 -0.55056 D15 0.29123 0.00079 0.00000 0.00351 0.00351 0.29474 D16 2.89894 -0.00147 0.00000 0.00103 0.00104 2.89998 Item Value Threshold Converged? Maximum Force 0.005344 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.054187 0.001800 NO RMS Displacement 0.023001 0.001200 NO Predicted change in Energy=-1.976981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839889 -0.581945 0.009966 2 1 0 -0.552571 -1.502081 0.485985 3 1 0 -0.998569 -0.654337 -1.048192 4 6 0 -0.458166 0.622813 0.561781 5 6 0 -0.852863 1.833737 0.001549 6 1 0 -0.101715 0.628005 1.576466 7 1 0 -0.546836 2.754389 0.466395 8 1 0 -0.995744 1.895159 -1.060406 9 6 0 -2.927832 -0.580967 0.495030 10 1 0 -3.216009 -1.500721 0.018783 11 1 0 -2.769806 -0.653623 1.553281 12 6 0 -3.308107 0.624140 -0.056966 13 6 0 -2.912475 1.834747 0.503282 14 1 0 -3.664048 0.629513 -1.071838 15 1 0 -3.217010 2.755766 0.038198 16 1 0 -2.769719 1.896237 1.565338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075080 0.000000 3 H 1.072436 1.808669 0.000000 4 C 1.379004 2.128340 2.124891 0.000000 5 C 2.415731 3.384159 2.704386 1.391396 0.000000 6 H 2.112535 2.435095 3.055746 1.075486 2.120937 7 H 3.380138 4.256519 3.757320 2.135551 1.075794 8 H 2.702967 3.758852 2.549527 2.130574 1.073283 9 C 2.143548 2.547626 2.471634 2.748235 3.221772 10 H 2.547582 2.704104 2.602276 3.522775 4.086975 11 H 2.472153 2.602909 3.147212 2.820646 3.502785 12 C 2.747948 3.522582 2.819751 2.916336 2.737658 13 C 3.221703 4.087036 3.502234 2.737853 2.119844 14 H 3.257883 4.080661 2.958650 3.598116 3.241154 15 H 4.097782 5.042719 4.210763 3.526309 2.537848 16 H 3.504970 4.198728 4.058688 2.823476 2.474607 6 7 8 9 10 6 H 0.000000 7 H 2.439651 0.000000 8 H 3.059094 1.808567 0.000000 9 C 3.258536 4.098117 3.504789 0.000000 10 H 4.081260 5.042896 4.198360 1.075084 0.000000 11 H 2.960037 4.211587 4.058934 1.072449 1.808689 12 C 3.598481 3.526539 2.823013 1.378982 2.128204 13 C 3.241654 2.538375 2.474394 2.415777 3.384113 14 H 4.438889 4.074097 2.953276 2.112427 2.434767 15 H 4.074150 2.704289 2.623280 3.380253 4.256532 16 H 2.954113 2.623987 3.168836 2.703165 3.759034 11 12 13 14 15 11 H 0.000000 12 C 2.124934 0.000000 13 C 2.704596 1.391392 0.000000 14 H 3.055709 1.075494 2.120956 0.000000 15 H 3.757580 2.135693 1.075789 2.439872 0.000000 16 H 2.549889 2.130720 1.073370 3.059267 1.808595 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 1.041450 -1.207144 -0.250858 2 1 0 1.332648 -2.127273 0.222812 3 1 0 0.874302 -1.279515 -1.307714 4 6 0 1.427485 -0.002374 0.297920 5 6 0 1.028214 1.208536 -0.259090 6 1 0 1.792055 0.002815 1.309717 7 1 0 1.337880 2.129198 0.203319 8 1 0 0.876823 1.269982 -1.319864 9 6 0 -1.042539 -1.206352 0.250921 10 1 0 -1.334448 -2.126114 -0.223032 11 1 0 -0.876033 -1.279030 1.307869 12 6 0 -1.427322 -0.001259 -0.297971 13 6 0 -1.027312 1.209362 0.259130 14 1 0 -1.791385 0.004119 -1.309957 15 1 0 -1.335639 2.130372 -0.203469 16 1 0 -0.876056 1.270830 1.320010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662412 3.8023745 2.3848617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.1852932159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.617684882 A.U. after 11 cycles Convg = 0.3921D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002682062 0.000229457 0.002097229 2 1 -0.000164388 0.000081457 -0.000203217 3 1 -0.000688240 -0.000089081 -0.000408859 4 6 -0.000934883 0.001230159 -0.001058044 5 6 -0.010371032 -0.001407138 0.004982929 6 1 0.000304193 0.000023614 0.000209827 7 1 -0.000300569 -0.000379032 -0.000450181 8 1 -0.000452592 0.000300791 -0.000188620 9 6 0.002665734 0.000221817 -0.002088340 10 1 0.000175103 0.000074061 0.000211655 11 1 0.000714073 -0.000082588 0.000397875 12 6 0.000903639 0.001267195 0.001059975 13 6 0.010438147 -0.001396059 -0.004929759 14 1 -0.000306925 0.000038250 -0.000205262 15 1 0.000259291 -0.000394718 0.000447389 16 1 0.000440511 0.000281815 0.000125402 ------------------------------------------------------------------- Cartesian Forces: Max 0.010438147 RMS 0.002512562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003208155 RMS 0.000868108 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03857 0.00285 0.01637 0.01830 0.01999 Eigenvalues --- 0.02038 0.02057 0.02090 0.02296 0.02403 Eigenvalues --- 0.02444 0.02459 0.02626 0.02684 0.02909 Eigenvalues --- 0.03070 0.10676 0.13961 0.14045 0.14756 Eigenvalues --- 0.15125 0.15342 0.15479 0.15638 0.15704 Eigenvalues --- 0.15788 0.16098 0.19290 0.32630 0.32920 Eigenvalues --- 0.33498 0.33762 0.34229 0.35021 0.36074 Eigenvalues --- 0.36469 0.36482 0.36671 0.43088 0.44092 Eigenvalues --- 0.46073 0.478981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00520 0.00111 0.10103 -0.36862 -0.23078 R6 R7 R8 R9 R10 1 -0.10479 -0.15561 -0.23080 -0.10458 0.02928 R11 R12 R13 R14 R15 1 -0.11444 0.00035 -0.15561 0.02911 0.14613 R16 R17 R18 R19 R20 1 -0.00768 -0.00157 0.14619 0.38341 0.21257 R21 R22 R23 R24 R25 1 0.09743 0.21297 0.09735 0.00521 0.00110 R26 R27 R28 R29 R30 1 0.10103 -0.11440 0.00035 -0.00757 -0.00160 A1 A2 A3 A4 A5 1 -0.02208 -0.04334 -0.04691 0.00129 -0.01089 A6 A7 A8 A9 A10 1 0.01069 0.06199 0.05543 0.02396 -0.02216 A11 A12 A13 A14 A15 1 -0.04324 -0.04696 0.00123 -0.01089 0.01073 A16 A17 A18 D1 D2 1 0.06196 0.05544 0.02389 -0.15400 -0.14818 D3 D4 D5 D6 D7 1 0.10664 0.11246 -0.16157 0.13298 -0.16369 D8 D9 D10 D11 D12 1 0.13086 -0.15404 -0.14828 0.10653 0.11229 D13 D14 D15 D16 1 -0.16184 0.13296 -0.16390 0.13090 RFO step: Lambda0=2.187179068D-04 Lambda=-3.96919536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.01848817 RMS(Int)= 0.00023112 Iteration 2 RMS(Cart)= 0.00020090 RMS(Int)= 0.00012439 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03161 -0.00016 0.00000 0.00028 0.00026 2.03187 R2 2.02661 0.00104 0.00000 0.00287 0.00285 2.02946 R3 2.60594 0.00026 0.00000 0.00524 0.00523 2.61117 R4 4.05072 -0.00086 0.00000 -0.10824 -0.10827 3.94245 R5 4.81423 -0.00007 0.00000 -0.07397 -0.07395 4.74029 R6 4.67169 -0.00078 0.00000 -0.08400 -0.08403 4.58766 R7 5.19287 -0.00034 0.00000 -0.05003 -0.05014 5.14273 R8 4.81432 -0.00007 0.00000 -0.07402 -0.07399 4.74032 R9 4.67071 -0.00077 0.00000 -0.08354 -0.08357 4.58714 R10 5.32856 -0.00055 0.00000 -0.03889 -0.03877 5.28979 R11 2.62936 -0.00074 0.00000 -0.00564 -0.00562 2.62374 R12 2.03237 0.00030 0.00000 0.00032 0.00032 2.03270 R13 5.19341 -0.00035 0.00000 -0.05028 -0.05039 5.14302 R14 5.33025 -0.00057 0.00000 -0.03965 -0.03953 5.29072 R15 5.17379 -0.00160 0.00000 -0.03767 -0.03767 5.13612 R16 2.03296 0.00009 0.00000 -0.00091 -0.00092 2.03204 R17 2.02821 0.00139 0.00000 0.00226 0.00229 2.03050 R18 5.17342 -0.00160 0.00000 -0.03753 -0.03753 5.13589 R19 4.00592 -0.00321 0.00000 -0.08506 -0.08499 3.92094 R20 4.79584 -0.00120 0.00000 -0.05604 -0.05604 4.73980 R21 4.67633 -0.00216 0.00000 -0.09151 -0.09156 4.58477 R22 4.79683 -0.00122 0.00000 -0.05634 -0.05634 4.74050 R23 4.67593 -0.00214 0.00000 -0.09129 -0.09134 4.58458 R24 2.03161 -0.00016 0.00000 0.00027 0.00026 2.03187 R25 2.02663 0.00104 0.00000 0.00286 0.00284 2.02947 R26 2.60590 0.00029 0.00000 0.00525 0.00524 2.61114 R27 2.62935 -0.00077 0.00000 -0.00561 -0.00559 2.62376 R28 2.03239 0.00030 0.00000 0.00032 0.00032 2.03271 R29 2.03295 0.00008 0.00000 -0.00089 -0.00089 2.03205 R30 2.02838 0.00133 0.00000 0.00220 0.00222 2.03060 A1 2.00275 -0.00029 0.00000 -0.00664 -0.00697 1.99578 A2 2.09044 0.00008 0.00000 -0.00711 -0.00739 2.08306 A3 2.08835 0.00006 0.00000 -0.00625 -0.00661 2.08175 A4 2.11845 -0.00007 0.00000 -0.00968 -0.00986 2.10859 A5 2.06405 0.00003 0.00000 0.00063 0.00055 2.06460 A6 2.05974 -0.00003 0.00000 0.00202 0.00196 2.06169 A7 2.08302 -0.00030 0.00000 -0.00395 -0.00405 2.07897 A8 2.07826 -0.00041 0.00000 -0.00360 -0.00373 2.07453 A9 2.00031 -0.00024 0.00000 -0.00502 -0.00514 1.99517 A10 2.00276 -0.00030 0.00000 -0.00665 -0.00698 1.99578 A11 2.09025 0.00010 0.00000 -0.00704 -0.00732 2.08293 A12 2.08844 0.00006 0.00000 -0.00628 -0.00663 2.08181 A13 2.11855 -0.00007 0.00000 -0.00973 -0.00990 2.10865 A14 2.06390 0.00004 0.00000 0.00068 0.00060 2.06450 A15 2.05976 -0.00004 0.00000 0.00202 0.00195 2.06172 A16 2.08326 -0.00032 0.00000 -0.00403 -0.00413 2.07914 A17 2.07838 -0.00043 0.00000 -0.00363 -0.00375 2.07463 A18 2.00024 -0.00022 0.00000 -0.00497 -0.00509 1.99515 D1 -3.09964 0.00016 0.00000 0.00271 0.00279 -3.09685 D2 -0.26761 -0.00010 0.00000 -0.02271 -0.02261 -0.29022 D3 0.53538 0.00058 0.00000 0.04987 0.04970 0.58508 D4 -2.91578 0.00032 0.00000 0.02444 0.02431 -2.89147 D5 3.12777 0.00067 0.00000 -0.01246 -0.01249 3.11528 D6 -0.55078 -0.00134 0.00000 -0.03953 -0.03954 -0.59031 D7 0.29500 0.00092 0.00000 0.01314 0.01310 0.30810 D8 2.89964 -0.00109 0.00000 -0.01393 -0.01395 2.88570 D9 -3.09966 0.00016 0.00000 0.00271 0.00279 -3.09687 D10 -0.26772 -0.00009 0.00000 -0.02270 -0.02260 -0.29032 D11 0.53558 0.00057 0.00000 0.04976 0.04960 0.58518 D12 -2.91566 0.00032 0.00000 0.02435 0.02421 -2.89145 D13 3.12739 0.00069 0.00000 -0.01241 -0.01244 3.11495 D14 -0.55056 -0.00135 0.00000 -0.03960 -0.03960 -0.59016 D15 0.29474 0.00093 0.00000 0.01317 0.01313 0.30788 D16 2.89998 -0.00111 0.00000 -0.01402 -0.01403 2.88595 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.051604 0.001800 NO RMS Displacement 0.018518 0.001200 NO Predicted change in Energy=-1.369870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867171 -0.578653 0.019068 2 1 0 -0.567388 -1.499019 0.487202 3 1 0 -1.015807 -0.649559 -1.042176 4 6 0 -0.459537 0.623258 0.565452 5 6 0 -0.872266 1.830174 0.017062 6 1 0 -0.091292 0.625057 1.576110 7 1 0 -0.558502 2.749200 0.478831 8 1 0 -1.014417 1.895189 -1.046001 9 6 0 -2.900525 -0.577659 0.485890 10 1 0 -3.201208 -1.497675 0.017638 11 1 0 -2.752276 -0.648768 1.547180 12 6 0 -3.306818 0.624626 -0.060628 13 6 0 -2.893041 1.831192 0.487763 14 1 0 -3.674743 0.626660 -1.071408 15 1 0 -3.205464 2.750581 0.025790 16 1 0 -2.750903 1.896225 1.550881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075218 0.000000 3 H 1.073946 1.806006 0.000000 4 C 1.381770 2.126455 2.124610 0.000000 5 C 2.408833 3.376019 2.700308 1.388425 0.000000 6 H 2.115487 2.433945 3.055290 1.075656 2.119636 7 H 3.373613 4.248237 3.751553 2.130007 1.075308 8 H 2.697396 3.751159 2.544751 2.126613 1.074494 9 C 2.086253 2.508472 2.427409 2.721572 3.182969 10 H 2.508452 2.675350 2.572641 3.509303 4.061840 11 H 2.427686 2.572978 3.117706 2.799730 3.467110 12 C 2.721416 3.509196 2.799234 2.915302 2.717798 13 C 3.182950 4.061891 3.466821 2.717918 2.074872 14 H 3.244130 4.074731 2.949497 3.607891 3.238378 15 H 4.068348 5.023091 4.182834 3.515232 2.508194 16 H 3.466975 4.174545 4.026849 2.800334 2.426157 6 7 8 9 10 6 H 0.000000 7 H 2.436040 0.000000 8 H 3.056282 1.806185 0.000000 9 C 3.244518 4.068552 3.466853 0.000000 10 H 4.075095 5.023200 4.174315 1.075220 0.000000 11 H 2.950305 4.183324 4.026966 1.073951 1.806013 12 C 3.608118 3.515405 2.800070 1.381755 2.126368 13 C 3.238681 2.508563 2.426058 2.408864 3.375994 14 H 4.455388 4.076687 2.947397 2.115414 2.433733 15 H 4.076691 2.685452 2.584786 3.373702 4.248266 16 H 2.947886 2.585242 3.123968 2.697535 3.751288 11 12 13 14 15 11 H 0.000000 12 C 2.124640 0.000000 13 C 2.700440 1.388433 0.000000 14 H 3.055269 1.075663 2.119663 0.000000 15 H 3.751744 2.130124 1.075316 2.436208 0.000000 16 H 2.544995 2.126727 1.074547 3.056416 1.806227 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 1.011185 -1.203749 -0.254752 2 1 0 1.320973 -2.124060 0.206931 3 1 0 0.840246 -1.274656 -1.312633 4 6 0 1.429961 -0.001762 0.282968 5 6 0 1.005497 1.205077 -0.256564 6 1 0 1.819411 0.000092 1.285646 7 1 0 1.328705 2.124161 0.198527 8 1 0 0.840971 1.270092 -1.316394 9 6 0 -1.011885 -1.203238 0.254793 10 1 0 -1.322153 -2.123308 -0.207054 11 1 0 -0.841299 -1.274345 1.312723 12 6 0 -1.429875 -0.001029 -0.283002 13 6 0 -1.004916 1.205615 0.256596 14 1 0 -1.819009 0.000952 -1.285809 15 1 0 -1.327211 2.124947 -0.198662 16 1 0 -0.840432 1.270647 1.316486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005291 3.8875695 2.4199539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.3829640257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.618745337 A.U. after 11 cycles Convg = 0.7103D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001953472 -0.002069789 -0.001102927 2 1 -0.000303010 -0.000338702 -0.000155912 3 1 -0.000021089 -0.000115088 0.000301563 4 6 -0.002298540 0.000966957 0.001183420 5 6 -0.005946928 0.000776280 -0.000393973 6 1 0.000157745 -0.000051233 0.000165141 7 1 -0.000628349 0.000407798 -0.000126584 8 1 0.000352544 0.000417165 0.000428057 9 6 0.001941006 -0.002076810 0.001107553 10 1 0.000310035 -0.000343811 0.000160558 11 1 0.000035813 -0.000109560 -0.000306515 12 6 0.002282381 0.000997963 -0.001176324 13 6 0.005995115 0.000784755 0.000411851 14 1 -0.000160126 -0.000040396 -0.000160679 15 1 0.000600392 0.000389012 0.000131861 16 1 -0.000363517 0.000405460 -0.000467091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005995115 RMS 0.001510901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002760033 RMS 0.000922559 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03866 0.00423 0.01635 0.01837 0.02002 Eigenvalues --- 0.02043 0.02059 0.02185 0.02310 0.02461 Eigenvalues --- 0.02491 0.02504 0.02679 0.02765 0.02943 Eigenvalues --- 0.03275 0.10280 0.13816 0.13975 0.14578 Eigenvalues --- 0.14987 0.15273 0.15397 0.15571 0.15653 Eigenvalues --- 0.15774 0.16060 0.19147 0.32493 0.32787 Eigenvalues --- 0.33454 0.33668 0.34194 0.34977 0.36063 Eigenvalues --- 0.36471 0.36482 0.36699 0.43132 0.44073 Eigenvalues --- 0.46129 0.478461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00543 -0.00026 -0.10326 0.37904 0.24212 R6 R7 R8 R9 R10 1 0.10777 0.16647 0.24214 0.10754 -0.02430 R11 R12 R13 R14 R15 1 0.11218 -0.00037 0.16650 -0.02404 -0.13599 R16 R17 R18 R19 R20 1 0.00674 0.00278 -0.13610 -0.37462 -0.20074 R21 R22 R23 R24 R25 1 -0.09687 -0.20105 -0.09680 -0.00544 -0.00025 R26 R27 R28 R29 R30 1 -0.10325 0.11215 -0.00037 0.00665 0.00282 A1 A2 A3 A4 A5 1 0.02705 0.04546 0.05068 -0.00230 0.01130 A6 A7 A8 A9 A10 1 -0.01001 -0.06345 -0.05871 -0.02587 0.02712 A11 A12 A13 A14 A15 1 0.04534 0.05072 -0.00223 0.01129 -0.01005 A16 A17 A18 D1 D2 1 -0.06342 -0.05871 -0.02581 0.15238 0.14715 D3 D4 D5 D6 D7 1 -0.10553 -0.11076 0.16096 -0.13029 0.16220 D8 D9 D10 D11 D12 1 -0.12904 0.15243 0.14726 -0.10542 -0.11060 D13 D14 D15 D16 1 0.16118 -0.13022 0.16237 -0.12904 RFO step: Lambda0=4.549195981D-05 Lambda=-2.04679057D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02348497 RMS(Int)= 0.00017008 Iteration 2 RMS(Cart)= 0.00011204 RMS(Int)= 0.00003706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 0.00049 0.00000 0.00150 0.00151 2.03338 R2 2.02946 -0.00049 0.00000 -0.00161 -0.00161 2.02785 R3 2.61117 0.00275 0.00000 0.00947 0.00946 2.62063 R4 3.94245 -0.00094 0.00000 -0.09595 -0.09595 3.84649 R5 4.74029 -0.00061 0.00000 -0.08986 -0.08988 4.65041 R6 4.58766 0.00025 0.00000 -0.03522 -0.03522 4.55245 R7 5.14273 -0.00101 0.00000 -0.08308 -0.08305 5.05968 R8 4.74032 -0.00061 0.00000 -0.08989 -0.08991 4.65042 R9 4.58714 0.00025 0.00000 -0.03480 -0.03480 4.55234 R10 5.28979 0.00026 0.00000 -0.03307 -0.03307 5.25671 R11 2.62374 0.00230 0.00000 0.00451 0.00451 2.62825 R12 2.03270 0.00021 0.00000 0.00030 0.00030 2.03299 R13 5.14302 -0.00101 0.00000 -0.08336 -0.08333 5.05970 R14 5.29072 0.00024 0.00000 -0.03384 -0.03385 5.25687 R15 5.13612 -0.00153 0.00000 -0.08289 -0.08290 5.05322 R16 2.03204 0.00088 0.00000 0.00184 0.00186 2.03389 R17 2.03050 -0.00035 0.00000 -0.00254 -0.00254 2.02796 R18 5.13589 -0.00153 0.00000 -0.08276 -0.08276 5.05313 R19 3.92094 -0.00217 0.00000 -0.08899 -0.08893 3.83201 R20 4.73980 -0.00131 0.00000 -0.09635 -0.09637 4.64343 R21 4.58477 -0.00018 0.00000 -0.03028 -0.03029 4.55448 R22 4.74050 -0.00132 0.00000 -0.09695 -0.09697 4.64352 R23 4.58458 -0.00018 0.00000 -0.03017 -0.03018 4.55441 R24 2.03187 0.00049 0.00000 0.00150 0.00151 2.03338 R25 2.02947 -0.00048 0.00000 -0.00162 -0.00162 2.02785 R26 2.61114 0.00276 0.00000 0.00949 0.00947 2.62061 R27 2.62376 0.00227 0.00000 0.00449 0.00449 2.62825 R28 2.03271 0.00021 0.00000 0.00029 0.00029 2.03300 R29 2.03205 0.00086 0.00000 0.00182 0.00183 2.03389 R30 2.03060 -0.00039 0.00000 -0.00261 -0.00260 2.02800 A1 1.99578 -0.00026 0.00000 -0.00622 -0.00633 1.98945 A2 2.08306 0.00032 0.00000 -0.00318 -0.00328 2.07977 A3 2.08175 0.00010 0.00000 -0.00284 -0.00293 2.07881 A4 2.10859 0.00132 0.00000 -0.00219 -0.00220 2.10639 A5 2.06460 -0.00068 0.00000 -0.00225 -0.00229 2.06231 A6 2.06169 -0.00045 0.00000 0.00028 0.00024 2.06193 A7 2.07897 0.00006 0.00000 -0.00154 -0.00158 2.07739 A8 2.07453 0.00016 0.00000 0.00050 0.00047 2.07499 A9 1.99517 -0.00053 0.00000 -0.00637 -0.00640 1.98877 A10 1.99578 -0.00026 0.00000 -0.00622 -0.00633 1.98945 A11 2.08293 0.00033 0.00000 -0.00310 -0.00321 2.07972 A12 2.08181 0.00009 0.00000 -0.00288 -0.00297 2.07884 A13 2.10865 0.00132 0.00000 -0.00222 -0.00223 2.10641 A14 2.06450 -0.00066 0.00000 -0.00218 -0.00222 2.06228 A15 2.06172 -0.00046 0.00000 0.00026 0.00022 2.06194 A16 2.07914 0.00004 0.00000 -0.00167 -0.00171 2.07743 A17 2.07463 0.00015 0.00000 0.00041 0.00038 2.07501 A18 1.99515 -0.00051 0.00000 -0.00636 -0.00640 1.98875 D1 -3.09685 -0.00050 0.00000 -0.00234 -0.00234 -3.09920 D2 -0.29022 0.00005 0.00000 -0.01625 -0.01623 -0.30645 D3 0.58508 -0.00075 0.00000 0.02435 0.02431 0.60940 D4 -2.89147 -0.00020 0.00000 0.01044 0.01043 -2.88104 D5 3.11528 0.00065 0.00000 -0.00773 -0.00772 3.10756 D6 -0.59031 -0.00011 0.00000 -0.02391 -0.02390 -0.61422 D7 0.30810 0.00014 0.00000 0.00663 0.00663 0.31474 D8 2.88570 -0.00062 0.00000 -0.00955 -0.00955 2.87615 D9 -3.09687 -0.00050 0.00000 -0.00233 -0.00233 -3.09921 D10 -0.29032 0.00005 0.00000 -0.01619 -0.01617 -0.30648 D11 0.58518 -0.00076 0.00000 0.02429 0.02426 0.60944 D12 -2.89145 -0.00020 0.00000 0.01043 0.01042 -2.88102 D13 3.11495 0.00067 0.00000 -0.00746 -0.00745 3.10750 D14 -0.59016 -0.00012 0.00000 -0.02405 -0.02405 -0.61421 D15 0.30788 0.00015 0.00000 0.00683 0.00683 0.31471 D16 2.88595 -0.00064 0.00000 -0.00977 -0.00977 2.87618 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.065203 0.001800 NO RMS Displacement 0.023526 0.001200 NO Predicted change in Energy=-8.896791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894427 -0.581819 0.013959 2 1 0 -0.591040 -1.501418 0.483112 3 1 0 -1.022176 -0.655770 -1.048933 4 6 0 -0.483166 0.623998 0.561698 5 6 0 -0.897857 1.831924 0.010973 6 1 0 -0.125796 0.625120 1.576420 7 1 0 -0.588373 2.751678 0.476454 8 1 0 -1.020300 1.901791 -1.052878 9 6 0 -2.873225 -0.580780 0.490954 10 1 0 -3.177570 -1.500066 0.021805 11 1 0 -2.745620 -0.654844 1.553855 12 6 0 -3.283234 0.625420 -0.056860 13 6 0 -2.867348 1.832965 0.493797 14 1 0 -3.640537 0.626821 -1.071608 15 1 0 -3.175821 2.753016 0.028242 16 1 0 -2.744867 1.902795 1.557665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 H 1.073092 1.802265 0.000000 4 C 1.386776 2.129602 2.126609 0.000000 5 C 2.413747 3.380565 2.706931 1.390810 0.000000 6 H 2.118674 2.435968 3.055594 1.075814 2.122046 7 H 3.379316 4.253102 3.758416 2.131985 1.076290 8 H 2.705976 3.758372 2.557564 2.127939 1.073151 9 C 2.035477 2.460895 2.408995 2.677476 3.154933 10 H 2.460891 2.627345 2.550497 3.473175 4.037248 11 H 2.409051 2.550567 3.121660 2.781818 3.461030 12 C 2.677469 3.473171 2.781732 2.867577 2.674000 13 C 3.154971 4.037301 3.460993 2.674049 2.027811 14 H 3.190671 4.030631 2.915710 3.554811 3.185365 15 H 4.040556 4.998821 4.173525 3.473858 2.457200 16 H 3.461280 4.169209 4.038350 2.782546 2.410129 6 7 8 9 10 6 H 0.000000 7 H 2.438474 0.000000 8 H 3.056671 1.802145 0.000000 9 C 3.190736 4.040550 3.461200 0.000000 10 H 4.030703 4.998798 4.169099 1.076017 0.000000 11 H 2.915869 4.173596 4.038337 1.073093 1.802266 12 C 3.554858 3.473856 2.782453 1.386768 2.129564 13 C 3.185447 2.457247 2.410089 2.413754 3.380549 14 H 4.400620 4.028302 2.914025 2.118647 2.435885 15 H 4.028331 2.625983 2.557279 3.379329 4.253088 16 H 2.914161 2.557359 3.128748 2.706011 3.758399 11 12 13 14 15 11 H 0.000000 12 C 2.126619 0.000000 13 C 2.706979 1.390809 0.000000 14 H 3.055585 1.075816 2.122050 0.000000 15 H 3.758468 2.132006 1.076286 2.438511 0.000000 16 H 2.557642 2.127961 1.073170 3.056699 1.802147 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 0.985314 -1.206409 -0.255323 2 1 0 1.297219 -2.125834 0.208558 3 1 0 0.839510 -1.280412 -1.315885 4 6 0 1.405113 -0.000354 0.285368 5 6 0 0.980353 1.207331 -0.258165 6 1 0 1.779728 0.000963 1.293851 7 1 0 1.297163 2.127264 0.202005 8 1 0 0.839750 1.277149 -1.319772 9 6 0 -0.985065 -1.206597 0.255335 10 1 0 -1.296800 -2.126058 -0.208590 11 1 0 -0.839314 -1.280609 1.315904 12 6 0 -1.405093 -0.000636 -0.285368 13 6 0 -0.980622 1.207151 0.258162 14 1 0 -1.779643 0.000571 -1.293877 15 1 0 -1.297550 2.127024 -0.202035 16 1 0 -0.840065 1.277030 1.319790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5783430 4.0293556 2.4711319 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.6408188837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.619216828 A.U. after 11 cycles Convg = 0.5296D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684653 0.000250149 0.002306446 2 1 0.000326360 0.000179466 -0.000189688 3 1 -0.000723790 0.000037152 -0.000642937 4 6 0.001905551 0.000286980 -0.000590545 5 6 -0.001887364 -0.000608269 0.003581205 6 1 0.000137744 0.000077421 -0.000031294 7 1 0.000351078 -0.000302881 -0.000308477 8 1 -0.000715618 0.000081212 -0.000730464 9 6 -0.000689884 0.000242330 -0.002305184 10 1 -0.000323474 0.000177723 0.000191841 11 1 0.000727223 0.000038420 0.000642130 12 6 -0.001909700 0.000296933 0.000588297 13 6 0.001897529 -0.000611833 -0.003566326 14 1 -0.000138511 0.000080634 0.000032086 15 1 -0.000356713 -0.000302721 0.000305829 16 1 0.000714915 0.000077283 0.000717081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581205 RMS 0.001101907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001580067 RMS 0.000638935 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03840 0.00323 0.01634 0.01849 0.02002 Eigenvalues --- 0.02045 0.02069 0.02228 0.02318 0.02471 Eigenvalues --- 0.02530 0.02586 0.02710 0.02817 0.03089 Eigenvalues --- 0.03670 0.10282 0.13763 0.14047 0.14552 Eigenvalues --- 0.14985 0.15297 0.15392 0.15547 0.15639 Eigenvalues --- 0.15766 0.16058 0.19246 0.32408 0.32633 Eigenvalues --- 0.33094 0.33487 0.34125 0.34871 0.36007 Eigenvalues --- 0.36472 0.36482 0.36706 0.43190 0.44005 Eigenvalues --- 0.46296 0.477881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00502 0.00137 0.10248 -0.37268 -0.23542 R6 R7 R8 R9 R10 1 -0.10926 -0.15748 -0.23545 -0.10909 0.02486 R11 R12 R13 R14 R15 1 -0.11342 0.00034 -0.15748 0.02465 0.14559 R16 R17 R18 R19 R20 1 -0.00723 -0.00182 0.14572 0.38152 0.21064 R21 R22 R23 R24 R25 1 0.09604 0.21100 0.09597 0.00504 0.00136 R26 R27 R28 R29 R30 1 0.10248 -0.11339 0.00034 -0.00712 -0.00185 A1 A2 A3 A4 A5 1 -0.02871 -0.04726 -0.05248 0.00197 -0.01067 A6 A7 A8 A9 A10 1 0.00984 0.06506 0.05940 0.02753 -0.02878 A11 A12 A13 A14 A15 1 -0.04713 -0.05251 0.00190 -0.01067 0.00989 A16 A17 A18 D1 D2 1 0.06507 0.05946 0.02753 -0.15059 -0.14504 D3 D4 D5 D6 D7 1 0.10423 0.10978 -0.16021 0.13045 -0.16177 D8 D9 D10 D11 D12 1 0.12890 -0.15065 -0.14516 0.10411 0.10960 D13 D14 D15 D16 1 -0.16044 0.13037 -0.16193 0.12888 RFO step: Lambda0=2.640517260D-05 Lambda=-7.11931069D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.02441988 RMS(Int)= 0.00035093 Iteration 2 RMS(Cart)= 0.00034310 RMS(Int)= 0.00011489 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00051 0.00000 -0.00086 -0.00085 2.03253 R2 2.02785 0.00131 0.00000 0.00482 0.00481 2.03267 R3 2.62063 -0.00066 0.00000 0.00577 0.00578 2.62641 R4 3.84649 0.00016 0.00000 -0.09397 -0.09373 3.75276 R5 4.65041 0.00063 0.00000 -0.05130 -0.05132 4.59909 R6 4.55245 -0.00088 0.00000 -0.11315 -0.11323 4.43921 R7 5.05968 0.00110 0.00000 -0.01950 -0.01969 5.03999 R8 4.65042 0.00063 0.00000 -0.05143 -0.05145 4.59897 R9 4.55234 -0.00088 0.00000 -0.11276 -0.11285 4.43949 R10 5.25671 -0.00039 0.00000 -0.04512 -0.04494 5.21177 R11 2.62825 -0.00103 0.00000 -0.00248 -0.00239 2.62586 R12 2.03299 0.00002 0.00000 0.00000 0.00000 2.03300 R13 5.05970 0.00110 0.00000 -0.01957 -0.01975 5.03995 R14 5.25687 -0.00039 0.00000 -0.04565 -0.04548 5.21140 R15 5.05322 0.00058 0.00000 -0.01257 -0.01266 5.04056 R16 2.03389 -0.00045 0.00000 -0.00145 -0.00146 2.03244 R17 2.02796 0.00158 0.00000 0.00479 0.00485 2.03281 R18 5.05313 0.00058 0.00000 -0.01231 -0.01241 5.04072 R19 3.83201 -0.00065 0.00000 -0.07688 -0.07657 3.75544 R20 4.64343 0.00027 0.00000 -0.04522 -0.04521 4.59822 R21 4.55448 -0.00140 0.00000 -0.11242 -0.11254 4.44194 R22 4.64352 0.00027 0.00000 -0.04528 -0.04527 4.59825 R23 4.55441 -0.00140 0.00000 -0.11222 -0.11233 4.44207 R24 2.03338 -0.00051 0.00000 -0.00086 -0.00085 2.03253 R25 2.02785 0.00131 0.00000 0.00480 0.00480 2.03265 R26 2.62061 -0.00066 0.00000 0.00579 0.00580 2.62641 R27 2.62825 -0.00103 0.00000 -0.00246 -0.00237 2.62588 R28 2.03300 0.00002 0.00000 0.00000 0.00000 2.03300 R29 2.03389 -0.00045 0.00000 -0.00142 -0.00143 2.03246 R30 2.02800 0.00157 0.00000 0.00476 0.00483 2.03283 A1 1.98945 -0.00005 0.00000 -0.00636 -0.00654 1.98292 A2 2.07977 0.00005 0.00000 -0.00438 -0.00454 2.07524 A3 2.07881 -0.00013 0.00000 -0.00718 -0.00743 2.07138 A4 2.10639 -0.00069 0.00000 -0.01025 -0.01047 2.09592 A5 2.06231 0.00039 0.00000 0.00103 0.00097 2.06328 A6 2.06193 0.00019 0.00000 0.00143 0.00140 2.06333 A7 2.07739 -0.00010 0.00000 -0.00188 -0.00193 2.07546 A8 2.07499 -0.00028 0.00000 -0.00291 -0.00302 2.07198 A9 1.98877 0.00000 0.00000 -0.00516 -0.00522 1.98355 A10 1.98945 -0.00005 0.00000 -0.00635 -0.00652 1.98293 A11 2.07972 0.00006 0.00000 -0.00430 -0.00446 2.07526 A12 2.07884 -0.00013 0.00000 -0.00722 -0.00747 2.07137 A13 2.10641 -0.00069 0.00000 -0.01029 -0.01051 2.09590 A14 2.06228 0.00040 0.00000 0.00106 0.00100 2.06328 A15 2.06194 0.00019 0.00000 0.00144 0.00140 2.06334 A16 2.07743 -0.00010 0.00000 -0.00192 -0.00196 2.07547 A17 2.07501 -0.00028 0.00000 -0.00291 -0.00302 2.07199 A18 1.98875 0.00001 0.00000 -0.00514 -0.00520 1.98355 D1 -3.09920 0.00026 0.00000 0.00722 0.00725 -3.09195 D2 -0.30645 -0.00004 0.00000 -0.01739 -0.01735 -0.32380 D3 0.60940 0.00052 0.00000 0.04354 0.04340 0.65280 D4 -2.88104 0.00022 0.00000 0.01892 0.01880 -2.86224 D5 3.10756 0.00009 0.00000 -0.01817 -0.01819 3.08937 D6 -0.61422 -0.00059 0.00000 -0.03829 -0.03835 -0.65257 D7 0.31474 0.00035 0.00000 0.00652 0.00650 0.32123 D8 2.87615 -0.00033 0.00000 -0.01360 -0.01367 2.86247 D9 -3.09921 0.00026 0.00000 0.00723 0.00725 -3.09196 D10 -0.30648 -0.00003 0.00000 -0.01737 -0.01733 -0.32382 D11 0.60944 0.00052 0.00000 0.04342 0.04329 0.65272 D12 -2.88102 0.00022 0.00000 0.01883 0.01871 -2.86232 D13 3.10750 0.00010 0.00000 -0.01817 -0.01819 3.08931 D14 -0.61421 -0.00059 0.00000 -0.03832 -0.03839 -0.65260 D15 0.31471 0.00035 0.00000 0.00650 0.00648 0.32119 D16 2.87618 -0.00034 0.00000 -0.01366 -0.01373 2.86245 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.058986 0.001800 NO RMS Displacement 0.024404 0.001200 NO Predicted change in Energy=-3.680531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915354 -0.579567 0.033428 2 1 0 -0.599785 -1.499656 0.492449 3 1 0 -1.048197 -0.652736 -1.031467 4 6 0 -0.474046 0.624432 0.569411 5 6 0 -0.913496 1.828503 0.032819 6 1 0 -0.094828 0.624427 1.576176 7 1 0 -0.598658 2.748426 0.492560 8 1 0 -1.046632 1.901783 -1.032110 9 6 0 -2.852321 -0.578577 0.471445 10 1 0 -3.168888 -1.498377 0.012532 11 1 0 -2.719384 -0.651794 1.536318 12 6 0 -3.292436 0.625850 -0.064562 13 6 0 -2.851667 1.829494 0.471935 14 1 0 -3.671751 0.626181 -1.071290 15 1 0 -3.165545 2.749738 0.012152 16 1 0 -2.718370 1.902702 1.536856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075568 0.000000 3 H 1.075640 1.800185 0.000000 4 C 1.389836 2.129197 2.126879 0.000000 5 C 2.408071 3.374362 2.703220 1.389545 0.000000 6 H 2.122012 2.437452 3.056118 1.075817 2.121784 7 H 3.374409 4.248082 3.754018 2.129034 1.075520 8 H 2.703646 3.754162 2.554519 2.127052 1.075718 9 C 1.985876 2.433669 2.349278 2.667025 3.121774 10 H 2.433734 2.613543 2.510452 3.475428 4.019370 11 H 2.349131 2.510225 3.063720 2.757753 3.416667 12 C 2.667049 3.475400 2.757952 2.888814 2.667436 13 C 3.121726 4.019282 3.416751 2.667351 1.987292 14 H 3.204989 4.049868 2.918947 3.594054 3.205091 15 H 4.018468 4.987099 4.141151 3.474426 2.433275 16 H 3.416551 4.141886 3.989489 2.758064 2.350575 6 7 8 9 10 6 H 0.000000 7 H 2.437097 0.000000 8 H 3.056259 1.800584 0.000000 9 C 3.204906 4.018506 3.416632 0.000000 10 H 4.049830 4.987168 4.142020 1.075568 0.000000 11 H 2.918668 4.141063 3.989445 1.075634 1.800189 12 C 3.593984 3.474500 2.758222 1.389838 2.129213 13 C 3.204949 2.433291 2.350644 2.408071 3.374375 14 H 4.450107 4.048883 2.918895 2.122012 2.437476 15 H 4.048755 2.611456 2.509842 3.374424 4.248116 16 H 2.918648 2.509777 3.065012 2.703662 3.754180 11 12 13 14 15 11 H 0.000000 12 C 2.126871 0.000000 13 C 2.703183 1.389556 0.000000 14 H 3.056115 1.075817 2.121802 0.000000 15 H 3.754006 2.129057 1.075531 2.437126 0.000000 16 H 2.554496 2.127073 1.075726 3.056283 1.800600 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 0.958850 1.204361 0.256697 2 1 0 1.292334 2.124392 -0.189598 3 1 0 0.784512 1.277522 1.315591 4 6 0 1.420482 0.000277 -0.261687 5 6 0 0.960113 -1.203710 0.257266 6 1 0 1.838753 0.000229 -1.252863 7 1 0 1.292459 -2.123690 -0.189864 8 1 0 0.785446 -1.276997 1.316175 9 6 0 -0.959520 1.203849 -0.256679 10 1 0 -1.293561 2.123707 0.189555 11 1 0 -0.785053 1.277074 -1.315540 12 6 0 -1.420530 -0.000494 0.261663 13 6 0 -0.959417 -1.204223 -0.257255 14 1 0 -1.838897 -0.000771 1.252799 15 1 0 -1.291241 -2.124408 0.189867 16 1 0 -0.784624 -1.277422 -1.316158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6183019 4.0838293 2.4892910 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 232.5073631116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.618872875 A.U. after 13 cycles Convg = 0.7208D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319665 -0.001357121 -0.005185570 2 1 0.000154473 -0.000445835 0.000176559 3 1 0.001849990 -0.000093768 0.000628587 4 6 -0.002172522 0.000132639 0.001580533 5 6 0.001620076 0.001199399 -0.005041967 6 1 -0.000048368 0.000001337 0.000106885 7 1 0.000249194 0.000468854 0.000121003 8 1 0.001774228 0.000085710 0.000737517 9 6 -0.001313906 -0.001349208 0.005184582 10 1 -0.000152647 -0.000444989 -0.000177603 11 1 -0.001860381 -0.000094949 -0.000622941 12 6 0.002183370 0.000136156 -0.001581943 13 6 -0.001621362 0.001211020 0.005039654 14 1 0.000048414 0.000002769 -0.000106148 15 1 -0.000249933 0.000460966 -0.000116040 16 1 -0.001780291 0.000087022 -0.000743108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185570 RMS 0.001771498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002413628 RMS 0.001102575 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03832 0.00353 0.01631 0.01851 0.02005 Eigenvalues --- 0.02049 0.02073 0.02295 0.02327 0.02491 Eigenvalues --- 0.02570 0.02723 0.02756 0.02891 0.03184 Eigenvalues --- 0.04439 0.09759 0.13581 0.13875 0.14337 Eigenvalues --- 0.14778 0.15225 0.15284 0.15463 0.15579 Eigenvalues --- 0.15753 0.15999 0.19048 0.32296 0.32528 Eigenvalues --- 0.33271 0.33474 0.34143 0.34867 0.36029 Eigenvalues --- 0.36480 0.36482 0.36984 0.43247 0.43966 Eigenvalues --- 0.46383 0.477381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00511 -0.00008 -0.10367 0.38367 0.24576 R6 R7 R8 R9 R10 1 0.11206 0.16741 0.24578 0.11188 -0.01838 R11 R12 R13 R14 R15 1 0.11208 -0.00037 0.16744 -0.01810 -0.13877 R16 R17 R18 R19 R20 1 0.00670 0.00299 -0.13891 -0.37268 -0.20055 R21 R22 R23 R24 R25 1 -0.09216 -0.20086 -0.09209 -0.00512 -0.00006 R26 R27 R28 R29 R30 1 -0.10367 0.11204 -0.00037 0.00660 0.00303 A1 A2 A3 A4 A5 1 0.03294 0.04889 0.05552 -0.00179 0.01058 A6 A7 A8 A9 A10 1 -0.00943 -0.06454 -0.06141 -0.02905 0.03300 A11 A12 A13 A14 A15 1 0.04875 0.05554 -0.00172 0.01058 -0.00948 A16 A17 A18 D1 D2 1 -0.06455 -0.06146 -0.02905 0.14921 0.14535 D3 D4 D5 D6 D7 1 -0.10454 -0.10841 0.16024 -0.12497 0.15990 D8 D9 D10 D11 D12 1 -0.12531 0.14929 0.14548 -0.10442 -0.10823 D13 D14 D15 D16 1 0.16046 -0.12486 0.16005 -0.12527 RFO step: Lambda0=3.413045972D-07 Lambda=-9.04018505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01713683 RMS(Int)= 0.00013485 Iteration 2 RMS(Cart)= 0.00015827 RMS(Int)= 0.00004668 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00071 0.00000 0.00029 0.00028 2.03281 R2 2.03267 -0.00236 0.00000 -0.00267 -0.00267 2.02999 R3 2.62641 0.00206 0.00000 -0.00192 -0.00191 2.62450 R4 3.75276 0.00039 0.00000 0.06778 0.06787 3.82063 R5 4.59909 -0.00035 0.00000 0.04606 0.04607 4.64516 R6 4.43921 0.00241 0.00000 0.08234 0.08230 4.52152 R7 5.03999 -0.00135 0.00000 0.02034 0.02024 5.06024 R8 4.59897 -0.00034 0.00000 0.04618 0.04620 4.64517 R9 4.43949 0.00241 0.00000 0.08208 0.08204 4.52153 R10 5.21177 0.00077 0.00000 0.03374 0.03382 5.24560 R11 2.62586 0.00209 0.00000 -0.00085 -0.00082 2.62504 R12 2.03300 0.00008 0.00000 0.00010 0.00010 2.03310 R13 5.03995 -0.00135 0.00000 0.02039 0.02029 5.06024 R14 5.21140 0.00077 0.00000 0.03412 0.03420 5.24560 R15 5.04056 -0.00074 0.00000 0.02545 0.02542 5.06599 R16 2.03244 0.00056 0.00000 0.00061 0.00059 2.03303 R17 2.03281 -0.00217 0.00000 -0.00225 -0.00223 2.03058 R18 5.04072 -0.00075 0.00000 0.02529 0.02527 5.06599 R19 3.75544 0.00042 0.00000 0.07004 0.07008 3.82552 R20 4.59822 -0.00006 0.00000 0.05505 0.05508 4.65331 R21 4.44194 0.00228 0.00000 0.07851 0.07847 4.52041 R22 4.59825 -0.00006 0.00000 0.05498 0.05501 4.65327 R23 4.44207 0.00228 0.00000 0.07836 0.07832 4.52039 R24 2.03253 0.00071 0.00000 0.00029 0.00029 2.03282 R25 2.03265 -0.00236 0.00000 -0.00266 -0.00266 2.02999 R26 2.62641 0.00205 0.00000 -0.00192 -0.00191 2.62450 R27 2.62588 0.00209 0.00000 -0.00088 -0.00085 2.62503 R28 2.03300 0.00008 0.00000 0.00010 0.00010 2.03310 R29 2.03246 0.00055 0.00000 0.00058 0.00056 2.03302 R30 2.03283 -0.00218 0.00000 -0.00226 -0.00224 2.03058 A1 1.98292 0.00008 0.00000 0.00354 0.00351 1.98642 A2 2.07524 -0.00008 0.00000 0.00219 0.00217 2.07741 A3 2.07138 0.00029 0.00000 0.00364 0.00356 2.07494 A4 2.09592 0.00126 0.00000 0.00796 0.00782 2.10374 A5 2.06328 -0.00057 0.00000 -0.00017 -0.00022 2.06306 A6 2.06333 -0.00042 0.00000 -0.00076 -0.00080 2.06253 A7 2.07546 -0.00011 0.00000 0.00196 0.00194 2.07740 A8 2.07198 0.00034 0.00000 0.00258 0.00253 2.07450 A9 1.98355 -0.00016 0.00000 0.00366 0.00362 1.98717 A10 1.98293 0.00008 0.00000 0.00352 0.00349 1.98642 A11 2.07526 -0.00008 0.00000 0.00217 0.00215 2.07741 A12 2.07137 0.00029 0.00000 0.00365 0.00358 2.07494 A13 2.09590 0.00126 0.00000 0.00798 0.00784 2.10375 A14 2.06328 -0.00056 0.00000 -0.00017 -0.00022 2.06306 A15 2.06334 -0.00042 0.00000 -0.00078 -0.00082 2.06253 A16 2.07547 -0.00011 0.00000 0.00195 0.00193 2.07740 A17 2.07199 0.00034 0.00000 0.00256 0.00251 2.07450 A18 1.98355 -0.00016 0.00000 0.00365 0.00361 1.98716 D1 -3.09195 -0.00063 0.00000 -0.01157 -0.01156 -3.10351 D2 -0.32380 0.00009 0.00000 0.00900 0.00902 -0.31478 D3 0.65280 -0.00117 0.00000 -0.02931 -0.02936 0.62344 D4 -2.86224 -0.00045 0.00000 -0.00873 -0.00878 -2.87102 D5 3.08937 0.00047 0.00000 0.01353 0.01349 3.10286 D6 -0.65257 0.00055 0.00000 0.02933 0.02931 -0.62326 D7 0.32123 -0.00022 0.00000 -0.00717 -0.00720 0.31403 D8 2.86247 -0.00015 0.00000 0.00863 0.00862 2.87109 D9 -3.09196 -0.00064 0.00000 -0.01155 -0.01153 -3.10349 D10 -0.32382 0.00009 0.00000 0.00904 0.00906 -0.31476 D11 0.65272 -0.00117 0.00000 -0.02923 -0.02928 0.62344 D12 -2.86232 -0.00045 0.00000 -0.00865 -0.00869 -2.87101 D13 3.08931 0.00048 0.00000 0.01361 0.01358 3.10289 D14 -0.65260 0.00055 0.00000 0.02934 0.02933 -0.62328 D15 0.32119 -0.00022 0.00000 -0.00710 -0.00713 0.31406 D16 2.86245 -0.00015 0.00000 0.00863 0.00862 2.87107 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.039036 0.001800 NO RMS Displacement 0.017161 0.001200 NO Predicted change in Energy=-4.766094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900178 -0.581205 0.019357 2 1 0 -0.588628 -1.501646 0.480764 3 1 0 -1.029521 -0.651501 -1.044734 4 6 0 -0.476831 0.623474 0.565584 5 6 0 -0.896864 1.831020 0.022410 6 1 0 -0.108604 0.621916 1.576476 7 1 0 -0.583175 2.749446 0.486636 8 1 0 -1.026073 1.904002 -1.041833 9 6 0 -2.867488 -0.580176 0.485545 10 1 0 -3.179986 -1.500321 0.024187 11 1 0 -2.738211 -0.650552 1.549640 12 6 0 -3.289585 0.624913 -0.060749 13 6 0 -2.868300 1.832052 0.482346 14 1 0 -3.657822 0.623678 -1.071639 15 1 0 -3.181065 2.750769 0.018078 16 1 0 -2.739027 1.904961 1.546585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075718 0.000000 3 H 1.074226 1.801187 0.000000 4 C 1.388827 2.129748 2.127006 0.000000 5 C 2.412230 3.378129 2.705422 1.389112 0.000000 6 H 2.121016 2.437319 3.056211 1.075870 2.120944 7 H 3.378177 4.251100 3.756430 2.130094 1.075831 8 H 2.705222 3.756074 2.555507 2.127253 1.074539 9 C 2.021791 2.458116 2.392689 2.677764 3.148288 10 H 2.458113 2.631274 2.547074 3.480038 4.038624 11 H 2.392684 2.547069 3.106509 2.775851 3.446910 12 C 2.677761 3.480037 2.775851 2.881646 2.680807 13 C 3.148281 4.038620 3.446900 2.680805 2.024377 14 H 3.201033 4.043131 2.921433 3.577597 3.205855 15 H 4.037883 5.001784 4.163431 3.483967 2.462424 16 H 3.448886 4.167153 4.021547 2.778867 2.392100 6 7 8 9 10 6 H 0.000000 7 H 2.437079 0.000000 8 H 3.056310 1.801985 0.000000 9 C 3.201030 4.037879 3.448888 0.000000 10 H 4.043127 5.001780 4.167151 1.075720 0.000000 11 H 2.921425 4.163430 4.021553 1.074227 1.801188 12 C 3.577591 3.483953 2.778863 1.388827 2.129752 13 C 3.205849 2.462402 2.392090 2.412230 3.378131 14 H 4.428257 4.049761 2.926810 2.121017 2.437321 15 H 4.049770 2.639807 2.546451 3.378173 4.251095 16 H 2.926810 2.546438 3.103887 2.705220 3.756073 11 12 13 14 15 11 H 0.000000 12 C 2.127011 0.000000 13 C 2.705433 1.389108 0.000000 14 H 3.056215 1.075870 2.120939 0.000000 15 H 3.756433 2.130084 1.075828 2.437067 0.000000 16 H 2.555515 2.127243 1.074538 3.056299 1.801978 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 0.977381 -1.205716 -0.258138 2 1 0 1.301089 -2.126009 0.195122 3 1 0 0.820943 -1.276047 -1.318582 4 6 0 1.413917 -0.000834 0.277152 5 6 0 0.979526 1.206511 -0.255066 6 1 0 1.807839 -0.002231 1.278311 7 1 0 1.304493 2.125086 0.201037 8 1 0 0.823143 1.279458 -1.315659 9 6 0 -0.977382 -1.205719 0.258136 10 1 0 -1.301085 -2.126012 -0.195130 11 1 0 -0.820937 -1.276060 1.318580 12 6 0 -1.413915 -0.000833 -0.277148 13 6 0 -0.979522 1.206509 0.255064 14 1 0 -1.807846 -0.002228 -1.278304 15 1 0 -1.304516 2.125078 -0.201026 16 1 0 -0.823152 1.279452 1.315658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921672 4.0257264 2.4685505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.6927142705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.619317662 A.U. after 13 cycles Convg = 0.6538D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506019 -0.000332039 -0.000318126 2 1 0.000059973 -0.000159183 0.000100216 3 1 0.000045906 0.000008799 -0.000009873 4 6 -0.000128904 0.000675807 0.000241440 5 6 -0.000080408 -0.000294429 -0.000699967 6 1 -0.000033516 -0.000038854 0.000012866 7 1 -0.000130920 0.000096065 0.000067814 8 1 0.000162754 0.000044639 0.000227938 9 6 0.000506960 -0.000333349 0.000317772 10 1 -0.000060478 -0.000157881 -0.000099803 11 1 -0.000046465 0.000009529 0.000009229 12 6 0.000128240 0.000671137 -0.000244133 13 6 0.000077485 -0.000294048 0.000704307 14 1 0.000033693 -0.000039439 -0.000012814 15 1 0.000132570 0.000098105 -0.000069734 16 1 -0.000160870 0.000045140 -0.000227132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704307 RMS 0.000269146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000496815 RMS 0.000149757 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- -0.04014 0.00799 0.01633 0.01902 0.02004 Eigenvalues --- 0.02046 0.02145 0.02320 0.02361 0.02475 Eigenvalues --- 0.02547 0.02703 0.02720 0.02851 0.03181 Eigenvalues --- 0.05108 0.10098 0.13709 0.14057 0.14480 Eigenvalues --- 0.14917 0.15274 0.15356 0.15527 0.15624 Eigenvalues --- 0.15796 0.16038 0.19252 0.32375 0.32591 Eigenvalues --- 0.33199 0.33484 0.34190 0.34972 0.36014 Eigenvalues --- 0.36482 0.36483 0.37214 0.43426 0.44016 Eigenvalues --- 0.47083 0.477851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00682 0.00044 0.10612 -0.37500 -0.22907 R6 R7 R8 R9 R10 1 -0.11417 -0.15543 -0.22908 -0.11400 0.02486 R11 R12 R13 R14 R15 1 -0.11289 0.00036 -0.15544 0.02463 0.14510 R16 R17 R18 R19 R20 1 -0.00578 -0.00517 0.14525 0.38141 0.21358 R21 R22 R23 R24 R25 1 0.09519 0.21389 0.09516 0.00683 0.00042 R26 R27 R28 R29 R30 1 0.10611 -0.11283 0.00036 -0.00566 -0.00520 A1 A2 A3 A4 A5 1 -0.03054 -0.04902 -0.05501 0.00233 -0.01110 A6 A7 A8 A9 A10 1 0.01039 0.06394 0.06119 0.02647 -0.03059 A11 A12 A13 A14 A15 1 -0.04888 -0.05505 0.00225 -0.01110 0.01045 A16 A17 A18 D1 D2 1 0.06395 0.06126 0.02647 -0.15372 -0.14655 D3 D4 D5 D6 D7 1 0.10335 0.11051 -0.15841 0.12886 -0.16133 D8 D9 D10 D11 D12 1 0.12593 -0.15378 -0.14666 0.10323 0.11035 D13 D14 D15 D16 1 -0.15863 0.12879 -0.16149 0.12592 RFO step: Lambda0=1.364225905D-06 Lambda=-1.20638155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400596 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03281 0.00025 0.00000 0.00048 0.00047 2.03329 R2 2.02999 -0.00005 0.00000 0.00007 0.00007 2.03006 R3 2.62450 0.00050 0.00000 0.00044 0.00044 2.62495 R4 3.82063 -0.00022 0.00000 -0.00271 -0.00271 3.81792 R5 4.64516 -0.00009 0.00000 -0.00086 -0.00085 4.64431 R6 4.52152 0.00003 0.00000 -0.00355 -0.00355 4.51797 R7 5.06024 -0.00005 0.00000 -0.00108 -0.00108 5.05916 R8 4.64517 -0.00009 0.00000 -0.00086 -0.00086 4.64431 R9 4.52153 0.00003 0.00000 -0.00356 -0.00356 4.51797 R10 5.24560 0.00014 0.00000 0.00199 0.00199 5.24758 R11 2.62504 -0.00002 0.00000 0.00034 0.00034 2.62538 R12 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03308 R13 5.06024 -0.00005 0.00000 -0.00107 -0.00108 5.05916 R14 5.24560 0.00014 0.00000 0.00200 0.00199 5.24759 R15 5.06599 -0.00026 0.00000 -0.00799 -0.00799 5.05799 R16 2.03303 0.00016 0.00000 0.00033 0.00032 2.03335 R17 2.03058 -0.00036 0.00000 -0.00073 -0.00073 2.02986 R18 5.06599 -0.00026 0.00000 -0.00799 -0.00800 5.05800 R19 3.82552 0.00003 0.00000 -0.00606 -0.00605 3.81946 R20 4.65331 -0.00015 0.00000 -0.00940 -0.00939 4.64391 R21 4.52041 0.00021 0.00000 0.00368 0.00368 4.52409 R22 4.65327 -0.00015 0.00000 -0.00934 -0.00934 4.64393 R23 4.52039 0.00021 0.00000 0.00370 0.00370 4.52410 R24 2.03282 0.00025 0.00000 0.00047 0.00047 2.03329 R25 2.02999 -0.00005 0.00000 0.00007 0.00007 2.03006 R26 2.62450 0.00050 0.00000 0.00044 0.00044 2.62494 R27 2.62503 -0.00002 0.00000 0.00035 0.00035 2.62538 R28 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03308 R29 2.03302 0.00017 0.00000 0.00033 0.00033 2.03335 R30 2.03058 -0.00036 0.00000 -0.00072 -0.00072 2.02986 A1 1.98642 0.00006 0.00000 0.00013 0.00013 1.98655 A2 2.07741 -0.00004 0.00000 -0.00030 -0.00030 2.07711 A3 2.07494 -0.00003 0.00000 -0.00018 -0.00018 2.07475 A4 2.10374 0.00000 0.00000 -0.00061 -0.00061 2.10313 A5 2.06306 -0.00005 0.00000 -0.00009 -0.00009 2.06297 A6 2.06253 0.00006 0.00000 0.00027 0.00028 2.06281 A7 2.07740 0.00001 0.00000 -0.00046 -0.00045 2.07695 A8 2.07450 0.00010 0.00000 0.00020 0.00020 2.07470 A9 1.98717 -0.00006 0.00000 -0.00050 -0.00050 1.98667 A10 1.98642 0.00006 0.00000 0.00013 0.00013 1.98655 A11 2.07741 -0.00004 0.00000 -0.00030 -0.00030 2.07711 A12 2.07494 -0.00003 0.00000 -0.00019 -0.00019 2.07476 A13 2.10375 0.00000 0.00000 -0.00062 -0.00062 2.10313 A14 2.06306 -0.00005 0.00000 -0.00009 -0.00009 2.06297 A15 2.06253 0.00006 0.00000 0.00028 0.00028 2.06281 A16 2.07740 0.00001 0.00000 -0.00045 -0.00044 2.07695 A17 2.07450 0.00010 0.00000 0.00021 0.00021 2.07471 A18 1.98716 -0.00006 0.00000 -0.00049 -0.00049 1.98667 D1 -3.10351 -0.00010 0.00000 0.00033 0.00034 -3.10317 D2 -0.31478 -0.00004 0.00000 -0.00094 -0.00094 -0.31572 D3 0.62344 -0.00011 0.00000 0.00093 0.00094 0.62438 D4 -2.87102 -0.00006 0.00000 -0.00034 -0.00034 -2.87136 D5 3.10286 -0.00002 0.00000 -0.00006 -0.00007 3.10280 D6 -0.62326 0.00005 0.00000 -0.00162 -0.00162 -0.62488 D7 0.31403 -0.00005 0.00000 0.00128 0.00128 0.31531 D8 2.87109 0.00002 0.00000 -0.00027 -0.00027 2.87082 D9 -3.10349 -0.00010 0.00000 0.00032 0.00033 -3.10317 D10 -0.31476 -0.00005 0.00000 -0.00096 -0.00096 -0.31572 D11 0.62344 -0.00011 0.00000 0.00093 0.00093 0.62438 D12 -2.87101 -0.00006 0.00000 -0.00035 -0.00035 -2.87136 D13 3.10289 -0.00002 0.00000 -0.00010 -0.00011 3.10279 D14 -0.62328 0.00005 0.00000 -0.00159 -0.00160 -0.62488 D15 0.31406 -0.00006 0.00000 0.00125 0.00125 0.31531 D16 2.87107 0.00002 0.00000 -0.00024 -0.00024 2.87083 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.010223 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-5.350815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900450 -0.581648 0.021329 2 1 0 -0.588375 -1.500939 0.485250 3 1 0 -1.028538 -0.654318 -1.042791 4 6 0 -0.478087 0.624680 0.565272 5 6 0 -0.899364 1.830517 0.018814 6 1 0 -0.111300 0.625610 1.576679 7 1 0 -0.586593 2.750372 0.481226 8 1 0 -1.026902 1.901249 -1.045394 9 6 0 -2.867216 -0.580623 0.483571 10 1 0 -3.180238 -1.499617 0.019701 11 1 0 -2.739204 -0.653366 1.547695 12 6 0 -3.288334 0.626109 -0.060440 13 6 0 -2.865814 1.831543 0.485950 14 1 0 -3.655118 0.627358 -1.071848 15 1 0 -3.177627 2.751696 0.023483 16 1 0 -2.738197 1.902207 1.550155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075969 0.000000 3 H 1.074262 1.801504 0.000000 4 C 1.389061 2.129982 2.127134 0.000000 5 C 2.412167 3.378295 2.705199 1.389293 0.000000 6 H 2.121166 2.437423 3.056333 1.075862 2.121271 7 H 3.378220 4.251313 3.756309 2.130118 1.076003 8 H 2.705304 3.756336 2.555570 2.127222 1.074155 9 C 2.020355 2.457661 2.390805 2.677194 3.146751 10 H 2.457662 2.633342 2.544255 3.480216 4.036358 11 H 2.390806 2.544255 3.104351 2.776906 3.448502 12 C 2.677191 3.480213 2.776902 2.879063 2.676576 13 C 3.146747 4.036355 3.448498 2.676574 2.021174 14 H 3.200770 4.044640 2.922749 3.574031 3.198643 15 H 4.036920 5.000236 4.166108 3.479260 2.457453 16 H 3.447341 4.163791 4.022701 2.776719 2.394045 6 7 8 9 10 6 H 0.000000 7 H 2.437321 0.000000 8 H 3.056281 1.801513 0.000000 9 C 3.200775 4.036926 3.447344 0.000000 10 H 4.044646 5.000241 4.163794 1.075969 0.000000 11 H 2.922756 4.166116 4.022704 1.074262 1.801504 12 C 3.574032 3.479267 2.776723 1.389061 2.129981 13 C 3.198642 2.457461 2.394049 2.412168 3.378296 14 H 4.424178 4.041667 2.920790 2.121165 2.437420 15 H 4.041661 2.631157 2.547818 3.378223 4.251316 16 H 2.920786 2.547821 3.108923 2.705308 3.756341 11 12 13 14 15 11 H 0.000000 12 C 2.127134 0.000000 13 C 2.705200 1.389294 0.000000 14 H 3.056331 1.075862 2.121273 0.000000 15 H 3.756313 2.130122 1.076004 2.437326 0.000000 16 H 2.555575 2.127227 1.074156 3.056286 1.801515 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 0.977286 1.206241 0.255553 2 1 0 1.301273 2.125393 -0.200409 3 1 0 0.822757 1.278944 1.316154 4 6 0 1.412483 -0.000278 -0.277745 5 6 0 0.977131 -1.205925 0.257996 6 1 0 1.804359 -0.001359 -1.279699 7 1 0 1.300878 -2.125919 -0.196516 8 1 0 0.823079 -1.276625 1.318693 9 6 0 -0.977351 1.206192 -0.255554 10 1 0 -1.301386 2.125326 0.200410 11 1 0 -0.822827 1.278903 -1.316154 12 6 0 -1.412483 -0.000349 0.277745 13 6 0 -0.977068 -1.205975 -0.257996 14 1 0 -1.804357 -0.001449 1.279700 15 1 0 -1.300758 -2.125988 0.196520 16 1 0 -0.823007 -1.276670 -1.318693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912490 4.0330677 2.4716073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7604338253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.619321406 A.U. after 14 cycles Convg = 0.9746D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042960 -0.000125501 -0.000260487 2 1 -0.000042830 -0.000021625 0.000014911 3 1 0.000104588 -0.000005819 0.000000806 4 6 0.000039007 0.000142849 0.000038774 5 6 0.000000713 -0.000006940 0.000273058 6 1 -0.000005758 -0.000000187 -0.000007926 7 1 0.000006791 0.000001631 -0.000020415 8 1 -0.000108743 0.000015039 -0.000040603 9 6 0.000043057 -0.000125296 0.000260370 10 1 0.000042891 -0.000021739 -0.000014914 11 1 -0.000104474 -0.000005761 -0.000000371 12 6 -0.000038908 0.000144176 -0.000038400 13 6 0.000000120 -0.000005982 -0.000274059 14 1 0.000005803 0.000000225 0.000008159 15 1 -0.000007306 0.000000365 0.000021118 16 1 0.000108009 0.000014565 0.000039978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274059 RMS 0.000093883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189221 RMS 0.000060591 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.04075 0.00414 0.01633 0.01840 0.02004 Eigenvalues --- 0.02046 0.02203 0.02321 0.02472 0.02476 Eigenvalues --- 0.02689 0.02723 0.02853 0.03189 0.03883 Eigenvalues --- 0.05271 0.10103 0.13705 0.14078 0.14476 Eigenvalues --- 0.14915 0.15298 0.15358 0.15523 0.15622 Eigenvalues --- 0.15776 0.16039 0.19290 0.32376 0.32578 Eigenvalues --- 0.33173 0.33501 0.34240 0.34996 0.36014 Eigenvalues --- 0.36482 0.36484 0.37249 0.43603 0.44007 Eigenvalues --- 0.47177 0.477931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00642 0.00343 0.10378 -0.37365 -0.21170 R6 R7 R8 R9 R10 1 -0.13846 -0.14112 -0.21173 -0.13827 0.03335 R11 R12 R13 R14 R15 1 -0.11389 0.00056 -0.14108 0.03313 0.13728 R16 R17 R18 R19 R20 1 -0.00450 -0.00888 0.13751 0.38738 0.21373 R21 R22 R23 R24 R25 1 0.11864 0.21411 0.11872 0.00642 0.00340 R26 R27 R28 R29 R30 1 0.10376 -0.11378 0.00056 -0.00433 -0.00889 A1 A2 A3 A4 A5 1 -0.02950 -0.04950 -0.05697 0.00015 -0.00995 A6 A7 A8 A9 A10 1 0.01232 0.06270 0.06167 0.02702 -0.02954 A11 A12 A13 A14 A15 1 -0.04937 -0.05702 0.00006 -0.00996 0.01241 A16 A17 A18 D1 D2 1 0.06273 0.06178 0.02702 -0.15818 -0.14778 D3 D4 D5 D6 D7 1 0.10073 0.11113 -0.15514 0.13109 -0.16113 D8 D9 D10 D11 D12 1 0.12510 -0.15823 -0.14787 0.10061 0.11097 D13 D14 D15 D16 1 -0.15541 0.13108 -0.16134 0.12515 RFO step: Lambda0=1.545140074D-08 Lambda=-4.09627042D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351511 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00005 0.00000 0.00016 0.00016 2.03345 R2 2.03006 -0.00009 0.00000 -0.00023 -0.00023 2.02983 R3 2.62495 0.00019 0.00000 0.00062 0.00063 2.62557 R4 3.81792 -0.00001 0.00000 -0.00537 -0.00537 3.81255 R5 4.64431 -0.00006 0.00000 -0.00718 -0.00718 4.63713 R6 4.51797 0.00015 0.00000 0.00215 0.00215 4.52012 R7 5.05916 -0.00003 0.00000 -0.00569 -0.00569 5.05347 R8 4.64431 -0.00006 0.00000 -0.00717 -0.00717 4.63714 R9 4.51797 0.00015 0.00000 0.00214 0.00214 4.52011 R10 5.24758 -0.00001 0.00000 -0.00273 -0.00273 5.24485 R11 2.62538 -0.00004 0.00000 0.00020 0.00021 2.62559 R12 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R13 5.05916 -0.00003 0.00000 -0.00570 -0.00570 5.05346 R14 5.24759 -0.00001 0.00000 -0.00273 -0.00274 5.24486 R15 5.05799 0.00006 0.00000 -0.00165 -0.00165 5.05634 R16 2.03335 -0.00002 0.00000 -0.00014 -0.00014 2.03321 R17 2.02986 0.00013 0.00000 0.00034 0.00034 2.03019 R18 5.05800 0.00006 0.00000 -0.00167 -0.00167 5.05632 R19 3.81946 -0.00003 0.00000 -0.00621 -0.00621 3.81326 R20 4.64391 0.00003 0.00000 -0.00512 -0.00512 4.63879 R21 4.52409 -0.00013 0.00000 -0.00753 -0.00753 4.51656 R22 4.64393 0.00003 0.00000 -0.00512 -0.00511 4.63882 R23 4.52410 -0.00013 0.00000 -0.00754 -0.00754 4.51656 R24 2.03329 0.00005 0.00000 0.00016 0.00016 2.03345 R25 2.03006 -0.00009 0.00000 -0.00023 -0.00023 2.02983 R26 2.62494 0.00019 0.00000 0.00062 0.00063 2.62557 R27 2.62538 -0.00004 0.00000 0.00020 0.00020 2.62559 R28 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R29 2.03335 -0.00002 0.00000 -0.00015 -0.00015 2.03321 R30 2.02986 0.00013 0.00000 0.00033 0.00033 2.03019 A1 1.98655 -0.00001 0.00000 -0.00049 -0.00049 1.98606 A2 2.07711 0.00000 0.00000 -0.00034 -0.00034 2.07677 A3 2.07475 0.00002 0.00000 -0.00017 -0.00017 2.07459 A4 2.10313 0.00004 0.00000 -0.00034 -0.00035 2.10278 A5 2.06297 -0.00002 0.00000 -0.00018 -0.00018 2.06279 A6 2.06281 -0.00002 0.00000 -0.00018 -0.00018 2.06263 A7 2.07695 0.00002 0.00000 -0.00003 -0.00003 2.07692 A8 2.07470 0.00000 0.00000 -0.00010 -0.00010 2.07460 A9 1.98667 -0.00002 0.00000 -0.00045 -0.00045 1.98622 A10 1.98655 -0.00001 0.00000 -0.00049 -0.00049 1.98606 A11 2.07711 0.00000 0.00000 -0.00034 -0.00034 2.07677 A12 2.07476 0.00002 0.00000 -0.00017 -0.00017 2.07458 A13 2.10313 0.00004 0.00000 -0.00035 -0.00035 2.10278 A14 2.06297 -0.00002 0.00000 -0.00018 -0.00018 2.06279 A15 2.06281 -0.00002 0.00000 -0.00018 -0.00018 2.06263 A16 2.07695 0.00002 0.00000 -0.00003 -0.00003 2.07693 A17 2.07471 0.00000 0.00000 -0.00010 -0.00010 2.07461 A18 1.98667 -0.00002 0.00000 -0.00045 -0.00045 1.98622 D1 -3.10317 0.00000 0.00000 0.00102 0.00102 -3.10215 D2 -0.31572 0.00000 0.00000 -0.00123 -0.00122 -0.31694 D3 0.62438 -0.00001 0.00000 0.00300 0.00301 0.62738 D4 -2.87136 -0.00001 0.00000 0.00076 0.00076 -2.87060 D5 3.10280 -0.00001 0.00000 -0.00156 -0.00156 3.10123 D6 -0.62488 -0.00001 0.00000 -0.00277 -0.00277 -0.62765 D7 0.31531 -0.00001 0.00000 0.00068 0.00068 0.31600 D8 2.87082 -0.00001 0.00000 -0.00053 -0.00053 2.87030 D9 -3.10317 0.00000 0.00000 0.00101 0.00101 -3.10216 D10 -0.31572 0.00000 0.00000 -0.00124 -0.00124 -0.31695 D11 0.62438 -0.00001 0.00000 0.00300 0.00300 0.62738 D12 -2.87136 -0.00001 0.00000 0.00076 0.00076 -2.87060 D13 3.10279 -0.00001 0.00000 -0.00157 -0.00157 3.10121 D14 -0.62488 -0.00001 0.00000 -0.00277 -0.00277 -0.62765 D15 0.31531 -0.00001 0.00000 0.00067 0.00067 0.31598 D16 2.87083 -0.00001 0.00000 -0.00053 -0.00053 2.87030 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008981 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-2.038936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902530 -0.581438 0.018700 2 1 0 -0.590817 -1.501787 0.480961 3 1 0 -1.029405 -0.652300 -1.045565 4 6 0 -0.478705 0.623747 0.564878 5 6 0 -0.900455 1.830869 0.021352 6 1 0 -0.112491 0.622406 1.576478 7 1 0 -0.587975 2.749616 0.485978 8 1 0 -1.026991 1.904397 -1.042966 9 6 0 -2.865131 -0.580410 0.486200 10 1 0 -3.177792 -1.500464 0.023991 11 1 0 -2.738336 -0.651340 1.550470 12 6 0 -3.287715 0.625180 -0.060049 13 6 0 -2.864729 1.831897 0.483416 14 1 0 -3.653920 0.624160 -1.071652 15 1 0 -3.176246 2.750941 0.018731 16 1 0 -2.738120 1.905355 1.547730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076054 0.000000 3 H 1.074141 1.801185 0.000000 4 C 1.389392 2.130142 2.127227 0.000000 5 C 2.412310 3.378419 2.705748 1.389402 0.000000 6 H 2.121339 2.437448 3.056259 1.075848 2.121247 7 H 3.378346 4.251407 3.756797 2.130137 1.075927 8 H 2.705920 3.756953 2.556700 2.127404 1.074333 9 C 2.017513 2.453868 2.391937 2.674175 3.144885 10 H 2.453864 2.627025 2.545368 3.477053 4.035350 11 H 2.391943 2.545378 3.108029 2.775459 3.446356 12 C 2.674179 3.477059 2.775457 2.877685 2.675691 13 C 3.144896 4.035360 3.446366 2.675700 2.017889 14 H 3.195698 4.038918 2.918581 3.572146 3.198809 15 H 4.034171 4.998379 4.162176 3.478499 2.454743 16 H 3.448401 4.166237 4.023244 2.777314 2.390061 6 7 8 9 10 6 H 0.000000 7 H 2.437273 0.000000 8 H 3.056354 1.801333 0.000000 9 C 3.195701 4.034168 3.448388 0.000000 10 H 4.038918 4.998376 4.166224 1.076054 0.000000 11 H 2.918591 4.162175 4.023233 1.074140 1.801185 12 C 3.572153 3.478502 2.777301 1.389392 2.130142 13 C 3.198823 2.454756 2.390059 2.412308 3.378418 14 H 4.422027 4.042746 2.922429 2.121339 2.437449 15 H 4.042751 2.630108 2.542270 3.378345 4.251408 16 H 2.922451 2.542286 3.104782 2.705920 3.756953 11 12 13 14 15 11 H 0.000000 12 C 2.127226 0.000000 13 C 2.705743 1.389402 0.000000 14 H 3.056259 1.075848 2.121247 0.000000 15 H 3.756794 2.130139 1.075926 2.437274 0.000000 16 H 2.556697 2.127406 1.074332 3.056356 1.801335 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 -0.975230 -1.205884 0.258117 2 1 0 -1.298874 -2.126070 -0.196200 3 1 0 -0.821927 -1.276789 1.318895 4 6 0 -1.411853 -0.000476 -0.277384 5 6 0 -0.976021 1.206424 0.255421 6 1 0 -1.803149 -0.001638 -1.279549 7 1 0 -1.299463 2.125334 -0.201315 8 1 0 -0.822975 1.279910 1.316254 9 6 0 0.975119 -1.205967 -0.258119 10 1 0 1.298680 -2.126184 0.196196 11 1 0 0.821817 -1.276854 -1.318898 12 6 0 1.411851 -0.000600 0.277387 13 6 0 0.976135 1.206340 -0.255423 14 1 0 1.803137 -0.001798 1.279556 15 1 0 1.299643 2.125221 0.201323 16 1 0 0.823099 1.279841 -1.316256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907806 4.0403743 2.4741276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8290490699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.619320273 A.U. after 13 cycles Convg = 0.7704D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166693 -0.000119645 0.000255332 2 1 0.000067697 0.000028033 -0.000024351 3 1 -0.000109469 0.000007739 -0.000083478 4 6 0.000034180 0.000185311 0.000036312 5 6 0.000220869 -0.000114744 -0.000184033 6 1 0.000017576 -0.000018009 -0.000001913 7 1 0.000055019 0.000045812 0.000017347 8 1 0.000033597 -0.000014271 0.000040175 9 6 -0.000167972 -0.000120086 -0.000255836 10 1 -0.000067590 0.000028160 0.000024456 11 1 0.000109806 0.000007502 0.000083741 12 6 -0.000034030 0.000185346 -0.000035411 13 6 -0.000218797 -0.000114763 0.000182385 14 1 -0.000017716 -0.000018026 0.000001893 15 1 -0.000056052 0.000045936 -0.000016923 16 1 -0.000033811 -0.000014296 -0.000039695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255836 RMS 0.000106778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161189 RMS 0.000058905 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.04105 0.00652 0.01633 0.01808 0.02003 Eigenvalues --- 0.02046 0.02216 0.02321 0.02450 0.02477 Eigenvalues --- 0.02725 0.02728 0.02857 0.03232 0.04508 Eigenvalues --- 0.05241 0.10094 0.13700 0.14102 0.14473 Eigenvalues --- 0.14915 0.15318 0.15352 0.15519 0.15620 Eigenvalues --- 0.15762 0.16038 0.19318 0.32371 0.32577 Eigenvalues --- 0.33156 0.33591 0.34307 0.35058 0.36009 Eigenvalues --- 0.36482 0.36484 0.37287 0.43575 0.44004 Eigenvalues --- 0.47279 0.477811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00764 -0.00324 -0.10521 0.38753 0.22652 R6 R7 R8 R9 R10 1 0.13327 0.15452 0.22652 0.13313 -0.03037 R11 R12 R13 R14 R15 1 0.11392 -0.00048 0.15452 -0.03016 -0.13004 R16 R17 R18 R19 R20 1 0.00463 0.00838 -0.13021 -0.37240 -0.19829 R21 R22 R23 R24 R25 1 -0.10711 -0.19875 -0.10719 -0.00763 -0.00320 R26 R27 R28 R29 R30 1 -0.10519 0.11379 -0.00048 0.00443 0.00838 A1 A2 A3 A4 A5 1 0.03101 0.05116 0.05821 0.00156 0.01011 A6 A7 A8 A9 A10 1 -0.01219 -0.06229 -0.06191 -0.02574 0.03105 A11 A12 A13 A14 A15 1 0.05103 0.05827 0.00166 0.01012 -0.01229 A16 A17 A18 D1 D2 1 -0.06234 -0.06204 -0.02575 0.15708 0.15299 D3 D4 D5 D6 D7 1 -0.10936 -0.11346 0.15915 -0.12337 0.15880 D8 D9 D10 D11 D12 1 -0.12372 0.15717 0.15311 -0.10924 -0.11329 D13 D14 D15 D16 1 0.15949 -0.12340 0.15908 -0.12381 RFO step: Lambda0=6.204341925D-08 Lambda=-4.55810948D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197583 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00006 0.00000 -0.00006 -0.00006 2.03339 R2 2.02983 0.00016 0.00000 0.00015 0.00015 2.02998 R3 2.62557 0.00000 0.00000 -0.00041 -0.00041 2.62516 R4 3.81255 0.00001 0.00000 0.00600 0.00600 3.81854 R5 4.63713 0.00008 0.00000 0.00633 0.00633 4.64346 R6 4.52012 -0.00014 0.00000 0.00110 0.00110 4.52122 R7 5.05347 0.00013 0.00000 0.00491 0.00491 5.05837 R8 4.63714 0.00008 0.00000 0.00632 0.00632 4.64346 R9 4.52011 -0.00014 0.00000 0.00110 0.00110 4.52121 R10 5.24485 0.00004 0.00000 0.00245 0.00245 5.24730 R11 2.62559 -0.00007 0.00000 -0.00014 -0.00014 2.62545 R12 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R13 5.05346 0.00014 0.00000 0.00492 0.00492 5.05837 R14 5.24486 0.00004 0.00000 0.00245 0.00245 5.24731 R15 5.05634 -0.00003 0.00000 0.00279 0.00279 5.05913 R16 2.03321 0.00003 0.00000 0.00010 0.00010 2.03331 R17 2.03019 -0.00008 0.00000 -0.00013 -0.00013 2.03007 R18 5.05632 -0.00002 0.00000 0.00280 0.00280 5.05913 R19 3.81326 0.00008 0.00000 0.00579 0.00579 3.81905 R20 4.63879 0.00005 0.00000 0.00549 0.00549 4.64428 R21 4.51656 0.00007 0.00000 0.00471 0.00471 4.52127 R22 4.63882 0.00005 0.00000 0.00547 0.00547 4.64428 R23 4.51656 0.00007 0.00000 0.00472 0.00472 4.52128 R24 2.03345 -0.00006 0.00000 -0.00006 -0.00006 2.03339 R25 2.02983 0.00016 0.00000 0.00015 0.00015 2.02998 R26 2.62557 0.00000 0.00000 -0.00041 -0.00041 2.62516 R27 2.62559 -0.00007 0.00000 -0.00014 -0.00014 2.62545 R28 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R29 2.03321 0.00003 0.00000 0.00010 0.00010 2.03331 R30 2.03019 -0.00008 0.00000 -0.00013 -0.00013 2.03007 A1 1.98606 0.00003 0.00000 0.00045 0.00045 1.98651 A2 2.07677 0.00000 0.00000 0.00037 0.00037 2.07715 A3 2.07459 -0.00003 0.00000 0.00025 0.00024 2.07483 A4 2.10278 -0.00004 0.00000 0.00044 0.00044 2.10322 A5 2.06279 0.00001 0.00000 0.00010 0.00010 2.06289 A6 2.06263 0.00004 0.00000 0.00009 0.00009 2.06272 A7 2.07692 0.00000 0.00000 0.00016 0.00016 2.07708 A8 2.07460 0.00000 0.00000 0.00016 0.00016 2.07476 A9 1.98622 0.00001 0.00000 0.00038 0.00038 1.98660 A10 1.98606 0.00003 0.00000 0.00045 0.00045 1.98651 A11 2.07677 0.00001 0.00000 0.00037 0.00037 2.07714 A12 2.07458 -0.00003 0.00000 0.00025 0.00025 2.07483 A13 2.10278 -0.00004 0.00000 0.00045 0.00045 2.10322 A14 2.06279 0.00001 0.00000 0.00010 0.00010 2.06289 A15 2.06263 0.00004 0.00000 0.00009 0.00009 2.06272 A16 2.07693 0.00000 0.00000 0.00016 0.00016 2.07709 A17 2.07461 0.00000 0.00000 0.00016 0.00015 2.07476 A18 1.98622 0.00001 0.00000 0.00038 0.00038 1.98660 D1 -3.10215 -0.00003 0.00000 -0.00062 -0.00062 -3.10277 D2 -0.31694 0.00001 0.00000 0.00139 0.00139 -0.31555 D3 0.62738 -0.00004 0.00000 -0.00272 -0.00272 0.62466 D4 -2.87060 0.00000 0.00000 -0.00070 -0.00070 -2.87130 D5 3.10123 0.00001 0.00000 0.00143 0.00143 3.10267 D6 -0.62765 0.00004 0.00000 0.00284 0.00284 -0.62481 D7 0.31600 -0.00002 0.00000 -0.00058 -0.00058 0.31541 D8 2.87030 0.00001 0.00000 0.00083 0.00083 2.87112 D9 -3.10216 -0.00003 0.00000 -0.00062 -0.00061 -3.10277 D10 -0.31695 0.00001 0.00000 0.00140 0.00140 -0.31555 D11 0.62738 -0.00004 0.00000 -0.00271 -0.00271 0.62467 D12 -2.87060 0.00000 0.00000 -0.00070 -0.00070 -2.87130 D13 3.10121 0.00001 0.00000 0.00145 0.00145 3.10266 D14 -0.62765 0.00004 0.00000 0.00284 0.00284 -0.62480 D15 0.31598 -0.00002 0.00000 -0.00057 -0.00057 0.31541 D16 2.87030 0.00001 0.00000 0.00082 0.00082 2.87113 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004456 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-2.247847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900622 -0.581583 0.019875 2 1 0 -0.588933 -1.501485 0.482966 3 1 0 -1.028548 -0.653205 -1.044295 4 6 0 -0.478046 0.624186 0.565180 5 6 0 -0.899154 1.830778 0.020173 6 1 0 -0.111413 0.623900 1.576634 7 1 0 -0.586370 2.750079 0.483621 8 1 0 -1.026845 1.902847 -1.044039 9 6 0 -2.867042 -0.580556 0.485025 10 1 0 -3.179681 -1.500162 0.021985 11 1 0 -2.739193 -0.652250 1.549199 12 6 0 -3.288373 0.625618 -0.060349 13 6 0 -2.866022 1.831806 0.484590 14 1 0 -3.655006 0.625652 -1.071803 15 1 0 -3.177855 2.751402 0.021089 16 1 0 -2.738255 1.903803 1.548798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 H 1.074222 1.801490 0.000000 4 C 1.389175 2.130149 2.127249 0.000000 5 C 2.412362 3.378520 2.705551 1.389327 0.000000 6 H 2.121212 2.437498 3.056371 1.075853 2.121241 7 H 3.378430 4.251565 3.756646 2.130213 1.075979 8 H 2.705594 3.756726 2.556052 2.127379 1.074265 9 C 2.020687 2.457213 2.392521 2.676776 3.146936 10 H 2.457214 2.631441 2.545911 3.479475 4.036826 11 H 2.392524 2.545913 3.106851 2.776755 3.448057 12 C 2.676775 3.479474 2.776751 2.879102 2.677175 13 C 3.146935 4.036826 3.448054 2.677175 2.020953 14 H 3.199345 4.042626 2.921389 3.573904 3.199915 15 H 4.036655 5.000290 4.164843 3.479950 2.457646 16 H 3.448426 4.165522 4.023123 2.777313 2.392554 6 7 8 9 10 6 H 0.000000 7 H 2.437396 0.000000 8 H 3.056411 1.801545 0.000000 9 C 3.199347 4.036657 3.448428 0.000000 10 H 4.042628 5.000291 4.165522 1.076022 0.000000 11 H 2.921394 4.164847 4.023126 1.074222 1.801490 12 C 3.573905 3.479951 2.777314 1.389175 2.130148 13 C 3.199917 2.457648 2.392556 2.412362 3.378519 14 H 4.423943 4.043397 2.922196 2.121211 2.437497 15 H 4.043396 2.632438 2.545857 3.378430 4.251564 16 H 2.922195 2.545857 3.106723 2.705594 3.756726 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 C 2.705552 1.389327 0.000000 14 H 3.056370 1.075853 2.121241 0.000000 15 H 3.756647 2.130213 1.075979 2.437396 0.000000 16 H 2.556054 2.127379 1.074265 3.056411 1.801546 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 0.977120 -1.206120 -0.256938 2 1 0 1.300690 -2.125876 0.198225 3 1 0 0.822823 -1.277777 -1.317603 4 6 0 1.412503 -0.000151 0.277746 5 6 0 0.977366 1.206242 -0.256578 6 1 0 1.804161 -0.000279 1.279775 7 1 0 1.301102 2.125689 0.198992 8 1 0 0.823229 1.278276 -1.317284 9 6 0 -0.977133 -1.206110 0.256938 10 1 0 -1.300714 -2.125861 -0.198226 11 1 0 -0.822840 -1.277769 1.317604 12 6 0 -1.412503 -0.000136 -0.277746 13 6 0 -0.977353 1.206253 0.256578 14 1 0 -1.804159 -0.000259 -1.279776 15 1 0 -1.301077 2.125703 -0.198993 16 1 0 -0.823214 1.278285 1.317284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905679 4.0329950 2.4713912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7511529148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.619322410 A.U. after 13 cycles Convg = 0.2062D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023173 -0.000080812 0.000021693 2 1 -0.000000851 0.000022225 -0.000008658 3 1 -0.000007306 0.000003104 -0.000010787 4 6 -0.000000799 0.000133171 0.000001114 5 6 -0.000028950 -0.000074960 -0.000000567 6 1 0.000002941 -0.000009067 -0.000002315 7 1 -0.000005565 0.000006231 0.000001653 8 1 0.000004799 0.000000019 0.000020621 9 6 0.000022907 -0.000080836 -0.000021617 10 1 0.000000945 0.000022135 0.000008649 11 1 0.000007515 0.000003129 0.000010755 12 6 0.000000768 0.000133314 -0.000001095 13 6 0.000029355 -0.000074857 0.000000466 14 1 -0.000002951 -0.000009024 0.000002322 15 1 0.000005379 0.000006233 -0.000001588 16 1 -0.000005015 -0.000000007 -0.000020643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133314 RMS 0.000037145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059484 RMS 0.000017311 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 Eigenvalues --- -0.04039 0.00891 0.01633 0.01711 0.02003 Eigenvalues --- 0.02046 0.02219 0.02320 0.02396 0.02476 Eigenvalues --- 0.02715 0.02723 0.02853 0.03311 0.04918 Eigenvalues --- 0.05231 0.10104 0.13706 0.14118 0.14478 Eigenvalues --- 0.14917 0.15342 0.15357 0.15523 0.15622 Eigenvalues --- 0.15741 0.16039 0.19339 0.32375 0.32583 Eigenvalues --- 0.33172 0.33733 0.34388 0.35102 0.36013 Eigenvalues --- 0.36482 0.36485 0.37287 0.43396 0.44008 Eigenvalues --- 0.47077 0.477891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01051 0.00402 0.10066 -0.37600 -0.22144 R6 R7 R8 R9 R10 1 -0.11189 -0.15290 -0.22148 -0.11183 0.03546 R11 R12 R13 R14 R15 1 -0.11066 0.00060 -0.15288 0.03535 0.14212 R16 R17 R18 R19 R20 1 -0.00488 -0.00707 0.14232 0.38251 0.20637 R21 R22 R23 R24 R25 1 0.10513 0.20694 0.10536 0.01048 0.00396 R26 R27 R28 R29 R30 1 0.10063 -0.11050 0.00060 -0.00464 -0.00704 A1 A2 A3 A4 A5 1 -0.03133 -0.05058 -0.05739 -0.00168 -0.00890 A6 A7 A8 A9 A10 1 0.01074 0.06269 0.06362 0.02694 -0.03137 A11 A12 A13 A14 A15 1 -0.05047 -0.05748 -0.00180 -0.00892 0.01086 A16 A17 A18 D1 D2 1 0.06276 0.06381 0.02697 -0.15622 -0.15357 D3 D4 D5 D6 D7 1 0.10947 0.11212 -0.16082 0.12897 -0.15958 D8 D9 D10 D11 D12 1 0.13022 -0.15634 -0.15373 0.10939 0.11199 D13 D14 D15 D16 1 -0.16124 0.12910 -0.15992 0.13042 RFO step: Lambda0=5.860923233D-09 Lambda=-1.18182948D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028707 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R2 2.02998 0.00002 0.00000 0.00004 0.00004 2.03003 R3 2.62516 0.00005 0.00000 0.00012 0.00012 2.62529 R4 3.81854 -0.00001 0.00000 -0.00062 -0.00062 3.81792 R5 4.64346 0.00000 0.00000 -0.00027 -0.00027 4.64319 R6 4.52122 -0.00001 0.00000 -0.00059 -0.00059 4.52062 R7 5.05837 0.00002 0.00000 -0.00017 -0.00017 5.05820 R8 4.64346 0.00000 0.00000 -0.00027 -0.00027 4.64319 R9 4.52121 -0.00001 0.00000 -0.00059 -0.00059 4.52062 R10 5.24730 0.00001 0.00000 0.00009 0.00009 5.24739 R11 2.62545 -0.00006 0.00000 -0.00006 -0.00006 2.62539 R12 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05837 0.00002 0.00000 -0.00017 -0.00017 5.05820 R14 5.24731 0.00001 0.00000 0.00008 0.00008 5.24739 R15 5.05913 -0.00003 0.00000 -0.00072 -0.00072 5.05841 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03332 R17 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R18 5.05913 -0.00003 0.00000 -0.00072 -0.00072 5.05841 R19 3.81905 0.00000 0.00000 -0.00089 -0.00089 3.81816 R20 4.64428 -0.00001 0.00000 -0.00080 -0.00080 4.64348 R21 4.52127 -0.00001 0.00000 -0.00049 -0.00049 4.52078 R22 4.64428 -0.00001 0.00000 -0.00081 -0.00081 4.64347 R23 4.52128 -0.00001 0.00000 -0.00050 -0.00050 4.52078 R24 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R25 2.02998 0.00002 0.00000 0.00004 0.00004 2.03003 R26 2.62516 0.00005 0.00000 0.00012 0.00012 2.62529 R27 2.62545 -0.00006 0.00000 -0.00006 -0.00006 2.62538 R28 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R29 2.03331 0.00001 0.00000 0.00002 0.00002 2.03332 R30 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 A1 1.98651 0.00001 0.00000 -0.00003 -0.00003 1.98648 A2 2.07715 0.00000 0.00000 -0.00006 -0.00006 2.07708 A3 2.07483 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A4 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10314 A5 2.06289 -0.00001 0.00000 -0.00003 -0.00003 2.06287 A6 2.06272 0.00002 0.00000 0.00007 0.00007 2.06279 A7 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A8 2.07476 0.00000 0.00000 -0.00003 -0.00003 2.07473 A9 1.98660 0.00000 0.00000 -0.00007 -0.00007 1.98653 A10 1.98651 0.00001 0.00000 -0.00003 -0.00003 1.98648 A11 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07708 A12 2.07483 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A13 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10315 A14 2.06289 0.00000 0.00000 -0.00003 -0.00003 2.06287 A15 2.06272 0.00002 0.00000 0.00007 0.00007 2.06279 A16 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07706 A17 2.07476 0.00000 0.00000 -0.00003 -0.00003 2.07473 A18 1.98660 0.00000 0.00000 -0.00007 -0.00007 1.98653 D1 -3.10277 -0.00001 0.00000 0.00002 0.00002 -3.10275 D2 -0.31555 0.00000 0.00000 -0.00007 -0.00007 -0.31562 D3 0.62466 -0.00001 0.00000 0.00035 0.00035 0.62502 D4 -2.87130 0.00000 0.00000 0.00027 0.00027 -2.87104 D5 3.10267 0.00000 0.00000 0.00004 0.00004 3.10270 D6 -0.62481 -0.00001 0.00000 -0.00021 -0.00021 -0.62502 D7 0.31541 0.00000 0.00000 0.00014 0.00014 0.31556 D8 2.87112 -0.00001 0.00000 -0.00010 -0.00010 2.87102 D9 -3.10277 -0.00001 0.00000 0.00002 0.00002 -3.10275 D10 -0.31555 0.00000 0.00000 -0.00006 -0.00006 -0.31562 D11 0.62467 -0.00001 0.00000 0.00035 0.00035 0.62502 D12 -2.87130 0.00000 0.00000 0.00026 0.00026 -2.87104 D13 3.10266 0.00000 0.00000 0.00004 0.00004 3.10271 D14 -0.62480 -0.00001 0.00000 -0.00021 -0.00021 -0.62502 D15 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D16 2.87113 -0.00001 0.00000 -0.00011 -0.00011 2.87102 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-5.616034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7768 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6772 -DE/DX = 0.0 ! ! R16 R(5,7) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R18 R(5,12) 2.6772 -DE/DX = 0.0 ! ! R19 R(5,13) 2.021 -DE/DX = 0.0 ! ! R20 R(5,15) 2.4576 -DE/DX = 0.0 ! ! R21 R(5,16) 2.3926 -DE/DX = 0.0 ! ! R22 R(7,13) 2.4576 -DE/DX = 0.0 ! ! R23 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R24 R(9,10) 1.076 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R27 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R28 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R29 R(13,15) 1.076 -DE/DX = 0.0 ! ! R30 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8186 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0117 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.879 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.5058 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1951 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1852 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0082 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.875 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8239 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8186 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0116 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.879 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.5058 -DE/DX = 0.0 ! ! A14 A(9,12,14) 118.1951 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1852 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.0082 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.8751 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.824 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7757 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0798 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7906 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5135 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.7696 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.7989 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 18.0718 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 164.5033 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.7757 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -18.0799 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 35.7907 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -164.5134 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) 177.7696 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) -35.7987 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 18.0717 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) 164.5035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900622 -0.581583 0.019875 2 1 0 -0.588933 -1.501485 0.482966 3 1 0 -1.028548 -0.653205 -1.044295 4 6 0 -0.478046 0.624186 0.565180 5 6 0 -0.899154 1.830778 0.020173 6 1 0 -0.111413 0.623900 1.576634 7 1 0 -0.586370 2.750079 0.483621 8 1 0 -1.026845 1.902847 -1.044039 9 6 0 -2.867042 -0.580556 0.485025 10 1 0 -3.179681 -1.500162 0.021985 11 1 0 -2.739193 -0.652250 1.549199 12 6 0 -3.288373 0.625618 -0.060349 13 6 0 -2.866022 1.831806 0.484590 14 1 0 -3.655006 0.625652 -1.071803 15 1 0 -3.177855 2.751402 0.021089 16 1 0 -2.738255 1.903803 1.548798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 H 1.074222 1.801490 0.000000 4 C 1.389175 2.130149 2.127249 0.000000 5 C 2.412362 3.378520 2.705551 1.389327 0.000000 6 H 2.121212 2.437498 3.056371 1.075853 2.121241 7 H 3.378430 4.251565 3.756646 2.130213 1.075979 8 H 2.705594 3.756726 2.556052 2.127379 1.074265 9 C 2.020687 2.457213 2.392521 2.676776 3.146936 10 H 2.457214 2.631441 2.545911 3.479475 4.036826 11 H 2.392524 2.545913 3.106851 2.776755 3.448057 12 C 2.676775 3.479474 2.776751 2.879102 2.677175 13 C 3.146935 4.036826 3.448054 2.677175 2.020953 14 H 3.199345 4.042626 2.921389 3.573904 3.199915 15 H 4.036655 5.000290 4.164843 3.479950 2.457646 16 H 3.448426 4.165522 4.023123 2.777313 2.392554 6 7 8 9 10 6 H 0.000000 7 H 2.437396 0.000000 8 H 3.056411 1.801545 0.000000 9 C 3.199347 4.036657 3.448428 0.000000 10 H 4.042628 5.000291 4.165522 1.076022 0.000000 11 H 2.921394 4.164847 4.023126 1.074222 1.801490 12 C 3.573905 3.479951 2.777314 1.389175 2.130148 13 C 3.199917 2.457648 2.392556 2.412362 3.378519 14 H 4.423943 4.043397 2.922196 2.121211 2.437497 15 H 4.043396 2.632438 2.545857 3.378430 4.251564 16 H 2.922195 2.545857 3.106723 2.705594 3.756726 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 C 2.705552 1.389327 0.000000 14 H 3.056370 1.075853 2.121241 0.000000 15 H 3.756647 2.130213 1.075979 2.437396 0.000000 16 H 2.556054 2.127379 1.074265 3.056411 1.801546 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 0.977120 -1.206120 -0.256938 2 1 0 1.300690 -2.125876 0.198225 3 1 0 0.822823 -1.277777 -1.317603 4 6 0 1.412503 -0.000151 0.277746 5 6 0 0.977366 1.206242 -0.256578 6 1 0 1.804161 -0.000279 1.279775 7 1 0 1.301102 2.125689 0.198992 8 1 0 0.823229 1.278276 -1.317284 9 6 0 -0.977133 -1.206110 0.256938 10 1 0 -1.300714 -2.125861 -0.198226 11 1 0 -0.822840 -1.277769 1.317604 12 6 0 -1.412503 -0.000136 -0.277746 13 6 0 -0.977353 1.206253 0.256578 14 1 0 -1.804159 -0.000259 -1.279776 15 1 0 -1.301077 2.125703 -0.198993 16 1 0 -0.823214 1.278285 1.317284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905679 4.0329950 2.4713912 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03226 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65469 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50791 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33703 -0.28110 Alpha virt. eigenvalues -- 0.14420 0.20666 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88001 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98265 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12133 1.14688 1.20024 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61263 1.62748 1.67679 Alpha virt. eigenvalues -- 1.77712 1.95817 2.00058 2.28237 2.30792 Alpha virt. eigenvalues -- 2.75397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373062 0.387646 0.397090 0.438440 -0.112834 -0.042376 2 H 0.387646 0.471755 -0.024075 -0.044484 0.003385 -0.002378 3 H 0.397090 -0.024075 0.474369 -0.049734 0.000553 0.002274 4 C 0.438440 -0.044484 -0.049734 5.303673 0.438485 0.407686 5 C -0.112834 0.003385 0.000553 0.438485 5.372864 -0.042375 6 H -0.042376 -0.002378 0.002274 0.407686 -0.042375 0.468726 7 H 0.003385 -0.000062 -0.000042 -0.044485 0.387647 -0.002377 8 H 0.000556 -0.000042 0.001855 -0.049733 0.397072 0.002274 9 C 0.093314 -0.010549 -0.020981 -0.055799 -0.018448 0.000216 10 H -0.010549 -0.000292 -0.000562 0.001083 0.000187 -0.000016 11 H -0.020981 -0.000562 0.000958 -0.006384 0.000460 0.000398 12 C -0.055799 0.001083 -0.006384 -0.052638 -0.055730 0.000010 13 C -0.018448 0.000187 0.000460 -0.055730 0.093352 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001081 -0.010532 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006376 -0.020976 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000556 0.093314 -0.010549 -0.020981 -0.055799 2 H -0.000062 -0.000042 -0.010549 -0.000292 -0.000562 0.001083 3 H -0.000042 0.001855 -0.020981 -0.000562 0.000958 -0.006384 4 C -0.044485 -0.049733 -0.055799 0.001083 -0.006384 -0.052638 5 C 0.387647 0.397072 -0.018448 0.000187 0.000460 -0.055730 6 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471762 -0.024076 0.000187 0.000000 -0.000011 0.001081 8 H -0.024076 0.474398 0.000460 -0.000011 -0.000005 -0.006376 9 C 0.000187 0.000460 5.373062 0.387646 0.397090 0.438440 10 H 0.000000 -0.000011 0.387646 0.471755 -0.024075 -0.044485 11 H -0.000011 -0.000005 0.397090 -0.024075 0.474369 -0.049734 12 C 0.001081 -0.006376 0.438440 -0.044485 -0.049734 5.303673 13 C -0.010532 -0.020975 -0.112834 0.003385 0.000553 0.438485 14 H -0.000016 0.000397 -0.042376 -0.002378 0.002274 0.407686 15 H -0.000290 -0.000562 0.003385 -0.000062 -0.000042 -0.044485 16 H -0.000562 0.000957 0.000556 -0.000042 0.001855 -0.049733 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000398 -0.000011 -0.000005 4 C -0.055730 0.000010 0.001081 -0.006376 5 C 0.093352 0.000217 -0.010532 -0.020976 6 H 0.000217 0.000004 -0.000016 0.000397 7 H -0.010532 -0.000016 -0.000290 -0.000562 8 H -0.020975 0.000397 -0.000562 0.000957 9 C -0.112834 -0.042376 0.003385 0.000556 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000553 0.002274 -0.000042 0.001855 12 C 0.438485 0.407686 -0.044485 -0.049733 13 C 5.372863 -0.042375 0.387647 0.397072 14 H -0.042375 0.468726 -0.002377 0.002274 15 H 0.387647 -0.002377 0.471762 -0.024076 16 H 0.397072 0.002274 -0.024076 0.474398 Mulliken atomic charges: 1 1 C -0.433370 2 H 0.218417 3 H 0.223836 4 C -0.225093 5 C -0.433328 6 H 0.207336 7 H 0.218392 8 H 0.223811 9 C -0.433370 10 H 0.218417 11 H 0.223836 12 C -0.225093 13 C -0.433327 14 H 0.207336 15 H 0.218392 16 H 0.223811 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 H 0.000000 3 H 0.000000 4 C -0.017758 5 C 0.008875 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008882 10 H 0.000000 11 H 0.000000 12 C -0.017758 13 C 0.008876 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6417 ZZ= -36.8757 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3224 ZZ= 2.0884 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7135 YYYY= -308.2204 ZZZZ= -86.5000 XXXY= 0.0004 XXXZ= 13.2338 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.6536 ZZZY= 0.0000 XXYY= -111.4897 XXZZ= -73.4725 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0253 ZZXY= 0.0000 N-N= 2.317511529148D+02 E-N=-1.001842875558D+03 KE= 2.312263201226D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|24-Oct-2012|0||# OPT=(TS,MODRE DUNDANT) FREQ HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0 .9825879442,-1.2066283268,-0.2325404895|H,1.2942772359,-2.1265303094,0 .2305504062|H,0.8546621754,-1.2782500404,-1.2967104351|C,1.4051638255, -0.0008589082,0.3127643968|C,0.9840556218,1.2057334408,-0.2322427479|H ,1.7717973429,-0.0011448698,1.3242181043|H,1.2968394657,2.1250338461,0 .2312055753|H,0.8563648654,1.2778017877,-1.2964547389|C,-0.9838323717, -1.2056012519,0.2326091428|H,-1.2964707457,-2.1252067954,-0.230430637| H,-0.8559835527,-1.2772952877,1.2967834974|C,-1.4051634686,0.000572477 2,-0.3127644715|C,-0.9828117085,1.2067607647,0.2321744488|H,-1.7717960 225,0.0006071095,-1.3242185813|H,-1.2946450108,2.1263571668,-0.2313269 898|H,-0.8550448097,1.2787582176,1.2963821222||Version=IA32W-G03RevC.0 1|State=1-A|HF=-231.6193224|RMSD=2.062e-009|RMSF=3.715e-005|Dipole=-0. 0000003,-0.0002261,-0.0000001|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 17:10:37 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\G03W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,0.9825879442,-1.2066283268,-0.2325404895 H,0,1.2942772359,-2.1265303094,0.2305504062 H,0,0.8546621754,-1.2782500404,-1.2967104351 C,0,1.4051638255,-0.0008589082,0.3127643968 C,0,0.9840556218,1.2057334408,-0.2322427479 H,0,1.7717973429,-0.0011448698,1.3242181043 H,0,1.2968394657,2.1250338461,0.2312055753 H,0,0.8563648654,1.2778017877,-1.2964547389 C,0,-0.9838323717,-1.2056012519,0.2326091428 H,0,-1.2964707457,-2.1252067954,-0.230430637 H,0,-0.8559835527,-1.2772952877,1.2967834974 C,0,-1.4051634686,0.0005724772,-0.3127644715 C,0,-0.9828117085,1.2067607647,0.2321744488 H,0,-1.7717960225,0.0006071095,-1.3242185813 H,0,-1.2946450108,2.1263571668,-0.2313269898 H,0,-0.8550448097,1.2787582176,1.2963821222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3925 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4572 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7768 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7768 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.6772 calculate D2E/DX2 analytically ! ! R16 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R17 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(5,12) 2.6772 calculate D2E/DX2 analytically ! ! R19 R(5,13) 2.021 calculate D2E/DX2 analytically ! ! R20 R(5,15) 2.4576 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.3926 calculate D2E/DX2 analytically ! ! R22 R(7,13) 2.4576 calculate D2E/DX2 analytically ! ! R23 R(8,13) 2.3926 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8186 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0117 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.879 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.5058 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 118.1951 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1852 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 119.0082 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 118.875 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 113.8239 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8186 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0116 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.879 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 120.5058 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 118.1951 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1852 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 119.0082 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 118.8751 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.824 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7757 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0798 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7906 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.5135 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 177.7696 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -35.7989 calculate D2E/DX2 analytically ! ! D7 D(6,4,5,7) 18.0718 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,8) 164.5033 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.7757 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -18.0799 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 35.7907 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -164.5134 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,15) 177.7696 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,16) -35.7987 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) 18.0717 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 164.5035 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 0.982588 -1.206628 -0.232540 2 1 0 1.294277 -2.126530 0.230550 3 1 0 0.854662 -1.278250 -1.296710 4 6 0 1.405164 -0.000859 0.312764 5 6 0 0.984056 1.205733 -0.232243 6 1 0 1.771797 -0.001145 1.324218 7 1 0 1.296839 2.125034 0.231206 8 1 0 0.856365 1.277802 -1.296455 9 6 0 -0.983832 -1.205601 0.232609 10 1 0 -1.296471 -2.125207 -0.230431 11 1 0 -0.855984 -1.277295 1.296783 12 6 0 -1.405163 0.000572 -0.312764 13 6 0 -0.982812 1.206761 0.232174 14 1 0 -1.771796 0.000607 -1.324219 15 1 0 -1.294645 2.126357 -0.231327 16 1 0 -0.855045 1.278758 1.296382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076022 0.000000 3 H 1.074222 1.801490 0.000000 4 C 1.389175 2.130149 2.127249 0.000000 5 C 2.412362 3.378520 2.705551 1.389327 0.000000 6 H 2.121212 2.437498 3.056371 1.075853 2.121241 7 H 3.378430 4.251565 3.756646 2.130213 1.075979 8 H 2.705594 3.756726 2.556052 2.127379 1.074265 9 C 2.020687 2.457213 2.392521 2.676776 3.146936 10 H 2.457214 2.631441 2.545911 3.479475 4.036826 11 H 2.392524 2.545913 3.106851 2.776755 3.448057 12 C 2.676775 3.479474 2.776751 2.879102 2.677175 13 C 3.146935 4.036826 3.448054 2.677175 2.020953 14 H 3.199345 4.042626 2.921389 3.573904 3.199915 15 H 4.036655 5.000290 4.164843 3.479950 2.457646 16 H 3.448426 4.165522 4.023123 2.777313 2.392554 6 7 8 9 10 6 H 0.000000 7 H 2.437396 0.000000 8 H 3.056411 1.801545 0.000000 9 C 3.199347 4.036657 3.448428 0.000000 10 H 4.042628 5.000291 4.165522 1.076022 0.000000 11 H 2.921394 4.164847 4.023126 1.074222 1.801490 12 C 3.573905 3.479951 2.777314 1.389175 2.130148 13 C 3.199917 2.457648 2.392556 2.412362 3.378519 14 H 4.423943 4.043397 2.922196 2.121211 2.437497 15 H 4.043396 2.632438 2.545857 3.378430 4.251564 16 H 2.922195 2.545857 3.106723 2.705594 3.756726 11 12 13 14 15 11 H 0.000000 12 C 2.127249 0.000000 13 C 2.705552 1.389327 0.000000 14 H 3.056370 1.075853 2.121241 0.000000 15 H 3.756647 2.130213 1.075979 2.437396 0.000000 16 H 2.556054 2.127379 1.074265 3.056411 1.801546 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 0.977120 -1.206120 -0.256938 2 1 0 1.300690 -2.125876 0.198225 3 1 0 0.822823 -1.277777 -1.317603 4 6 0 1.412503 -0.000151 0.277746 5 6 0 0.977366 1.206242 -0.256578 6 1 0 1.804161 -0.000279 1.279775 7 1 0 1.301102 2.125689 0.198992 8 1 0 0.823229 1.278276 -1.317284 9 6 0 -0.977133 -1.206110 0.256938 10 1 0 -1.300714 -2.125861 -0.198226 11 1 0 -0.822840 -1.277769 1.317604 12 6 0 -1.412503 -0.000136 -0.277746 13 6 0 -0.977353 1.206253 0.256578 14 1 0 -1.804159 -0.000259 -1.279776 15 1 0 -1.301077 2.125703 -0.198993 16 1 0 -0.823214 1.278285 1.317284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905679 4.0329950 2.4713912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7511529148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: C:\G03W\Scratch\gxx.chk 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.619322410 A.U. after 1 cycles Convg = 0.3718D-09 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4252182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.38D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03226 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65469 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50791 -0.50751 -0.50300 Alpha occ. eigenvalues -- -0.47902 -0.33703 -0.28110 Alpha virt. eigenvalues -- 0.14420 0.20666 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57359 0.88001 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98265 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12133 1.14688 1.20024 Alpha virt. eigenvalues -- 1.26119 1.28953 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61263 1.62748 1.67679 Alpha virt. eigenvalues -- 1.77712 1.95817 2.00058 2.28237 2.30792 Alpha virt. eigenvalues -- 2.75397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373062 0.387646 0.397090 0.438440 -0.112834 -0.042376 2 H 0.387646 0.471755 -0.024075 -0.044484 0.003385 -0.002378 3 H 0.397090 -0.024075 0.474369 -0.049734 0.000553 0.002274 4 C 0.438440 -0.044484 -0.049734 5.303673 0.438485 0.407686 5 C -0.112834 0.003385 0.000553 0.438485 5.372864 -0.042375 6 H -0.042376 -0.002378 0.002274 0.407686 -0.042375 0.468726 7 H 0.003385 -0.000062 -0.000042 -0.044485 0.387647 -0.002377 8 H 0.000556 -0.000042 0.001855 -0.049733 0.397072 0.002274 9 C 0.093314 -0.010549 -0.020981 -0.055799 -0.018448 0.000216 10 H -0.010549 -0.000292 -0.000562 0.001083 0.000187 -0.000016 11 H -0.020981 -0.000562 0.000958 -0.006384 0.000460 0.000398 12 C -0.055799 0.001083 -0.006384 -0.052638 -0.055730 0.000010 13 C -0.018448 0.000187 0.000460 -0.055730 0.093352 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001081 -0.010532 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006376 -0.020976 0.000397 7 8 9 10 11 12 1 C 0.003385 0.000556 0.093314 -0.010549 -0.020981 -0.055799 2 H -0.000062 -0.000042 -0.010549 -0.000292 -0.000562 0.001083 3 H -0.000042 0.001855 -0.020981 -0.000562 0.000958 -0.006384 4 C -0.044485 -0.049733 -0.055799 0.001083 -0.006384 -0.052638 5 C 0.387647 0.397072 -0.018448 0.000187 0.000460 -0.055730 6 H -0.002377 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471762 -0.024076 0.000187 0.000000 -0.000011 0.001081 8 H -0.024076 0.474398 0.000460 -0.000011 -0.000005 -0.006376 9 C 0.000187 0.000460 5.373062 0.387646 0.397090 0.438440 10 H 0.000000 -0.000011 0.387646 0.471755 -0.024075 -0.044485 11 H -0.000011 -0.000005 0.397090 -0.024075 0.474369 -0.049734 12 C 0.001081 -0.006376 0.438440 -0.044485 -0.049734 5.303673 13 C -0.010532 -0.020975 -0.112834 0.003385 0.000553 0.438485 14 H -0.000016 0.000397 -0.042376 -0.002378 0.002274 0.407686 15 H -0.000290 -0.000562 0.003385 -0.000062 -0.000042 -0.044485 16 H -0.000562 0.000957 0.000556 -0.000042 0.001855 -0.049733 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000398 -0.000011 -0.000005 4 C -0.055730 0.000010 0.001081 -0.006376 5 C 0.093352 0.000217 -0.010532 -0.020976 6 H 0.000217 0.000004 -0.000016 0.000397 7 H -0.010532 -0.000016 -0.000290 -0.000562 8 H -0.020975 0.000397 -0.000562 0.000957 9 C -0.112834 -0.042376 0.003385 0.000556 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000553 0.002274 -0.000042 0.001855 12 C 0.438485 0.407686 -0.044485 -0.049733 13 C 5.372863 -0.042375 0.387647 0.397072 14 H -0.042375 0.468726 -0.002377 0.002274 15 H 0.387647 -0.002377 0.471762 -0.024076 16 H 0.397072 0.002274 -0.024076 0.474398 Mulliken atomic charges: 1 1 C -0.433370 2 H 0.218417 3 H 0.223836 4 C -0.225093 5 C -0.433328 6 H 0.207336 7 H 0.218392 8 H 0.223811 9 C -0.433370 10 H 0.218417 11 H 0.223836 12 C -0.225093 13 C -0.433327 14 H 0.207336 15 H 0.218392 16 H 0.223811 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 H 0.000000 3 H 0.000000 4 C -0.017758 5 C 0.008875 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008882 10 H 0.000000 11 H 0.000000 12 C -0.017758 13 C 0.008876 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084179 2 H 0.018014 3 H -0.009709 4 C -0.212361 5 C 0.084168 6 H 0.027437 7 H 0.017992 8 H -0.009719 9 C 0.084179 10 H 0.018014 11 H -0.009709 12 C -0.212361 13 C 0.084167 14 H 0.027437 15 H 0.017992 16 H -0.009718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092483 2 H 0.000000 3 H 0.000000 4 C -0.184925 5 C 0.092441 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092483 10 H 0.000000 11 H 0.000000 12 C -0.184925 13 C 0.092441 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6417 ZZ= -36.8757 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3224 ZZ= 2.0884 XY= 0.0001 XZ= 2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0040 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0011 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7135 YYYY= -308.2204 ZZZZ= -86.5000 XXXY= 0.0004 XXXZ= 13.2338 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.6536 ZZZY= 0.0000 XXYY= -111.4897 XXZZ= -73.4725 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0253 ZZXY= 0.0000 N-N= 2.317511529148D+02 E-N=-1.001842875602D+03 KE= 2.312263201394D+02 Exact polarizability: 64.159 0.000 70.948 5.795 0.000 49.769 Approx polarizability: 63.859 0.000 69.202 7.394 0.000 45.880 Full mass-weighted force constant matrix: Low frequencies --- -817.9037 -0.0005 0.0004 0.0007 3.0560 4.0224 Low frequencies --- 4.2157 209.5868 395.8026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0376904 2.5564868 0.4527519 Diagonal vibrational hyperpolarizability: -0.0000279 0.0121704 0.0000096 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 -- -817.9037 209.5868 395.8026 Red. masses -- 9.8868 2.2192 6.7645 Frc consts -- 3.8968 0.0574 0.6244 IR Inten -- 5.8393 1.5759 0.0000 Raman Activ -- 0.0000 0.0000 16.9636 Depolar (P) -- 0.7090 0.4677 0.3826 Depolar (U) -- 0.8297 0.6373 0.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 11 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1230 422.0408 497.1071 Red. masses -- 4.3764 1.9980 1.8040 Frc consts -- 0.4529 0.2097 0.2627 IR Inten -- 0.0000 6.3589 0.0000 Raman Activ -- 17.2341 0.0000 3.8825 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0403 574.7059 876.1516 Red. masses -- 1.5777 2.6368 1.6026 Frc consts -- 0.2592 0.5131 0.7248 IR Inten -- 1.2907 0.0000 171.4951 Raman Activ -- 0.0000 36.1760 0.0000 Depolar (P) -- 0.7500 0.7495 0.7480 Depolar (U) -- 0.8571 0.8568 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6355 905.1254 909.6133 Red. masses -- 1.3912 1.1815 1.1446 Frc consts -- 0.6299 0.5703 0.5580 IR Inten -- 0.0001 30.1951 0.0007 Raman Activ -- 9.7560 0.0001 0.7401 Depolar (P) -- 0.7225 0.3926 0.7500 Depolar (U) -- 0.8389 0.5638 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 16 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1156 1087.2038 1097.1550 Red. masses -- 1.2972 1.9464 1.2733 Frc consts -- 0.7938 1.3555 0.9030 IR Inten -- 3.4941 0.0000 38.4648 Raman Activ -- 0.0000 36.3107 0.0000 Depolar (P) -- 0.1804 0.1281 0.7498 Depolar (U) -- 0.3056 0.2271 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3796 1135.3701 1137.1690 Red. masses -- 1.0525 1.7025 1.0261 Frc consts -- 0.7604 1.2930 0.7818 IR Inten -- 0.0002 4.2975 2.7732 Raman Activ -- 3.5541 0.0000 0.0001 Depolar (P) -- 0.7500 0.7500 0.5771 Depolar (U) -- 0.8571 0.8571 0.7318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 3 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8779 1221.8794 1247.2199 Red. masses -- 1.2573 1.1708 1.2331 Frc consts -- 1.0052 1.0299 1.1301 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9638 12.5386 7.7202 Depolar (P) -- 0.6638 0.0859 0.7500 Depolar (U) -- 0.7980 0.1582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 11 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1266.9985 1367.8571 1391.5493 Red. masses -- 1.3423 1.4597 1.8725 Frc consts -- 1.2696 1.6091 2.1364 IR Inten -- 6.1942 2.9415 0.0000 Raman Activ -- 0.0001 0.0003 23.8688 Depolar (P) -- 0.7500 0.3776 0.2105 Depolar (U) -- 0.8571 0.5482 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8935 1414.3957 1575.2373 Red. masses -- 1.3661 1.9608 1.4006 Frc consts -- 1.6045 2.3111 2.0477 IR Inten -- 0.0018 1.1721 4.9157 Raman Activ -- 26.0843 0.0431 0.0000 Depolar (P) -- 0.7500 0.7500 0.1802 Depolar (U) -- 0.8571 0.8571 0.3054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.18 -0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 6 1 0.00 0.62 -0.01 0.03 0.03 0.17 0.00 -0.50 0.00 7 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.18 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 -0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9603 1677.7184 1679.4613 Red. masses -- 1.2440 1.4321 1.2232 Frc consts -- 1.8904 2.3751 2.0327 IR Inten -- 0.0000 0.1974 11.5193 Raman Activ -- 18.3308 0.0090 0.0000 Depolar (P) -- 0.7500 0.7490 0.7500 Depolar (U) -- 0.8571 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 2 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 3 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 0.07 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.30 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.35 0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.02 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 0.10 0.33 0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.30 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.35 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7095 1732.0330 3299.1399 Red. masses -- 1.2187 2.5171 1.0604 Frc consts -- 2.0283 4.4490 6.8004 IR Inten -- 0.0001 0.0000 18.8372 Raman Activ -- 18.7372 3.3512 0.3896 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 -0.01 0.03 0.01 2 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.35 0.18 3 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.10 0.29 0.15 8 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 9 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.12 0.35 0.18 11 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.29 0.15 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 34 35 36 A A A Frequencies -- 3299.6339 3303.9423 3305.9921 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8392 6.8071 IR Inten -- 0.1566 0.0126 42.1373 Raman Activ -- 48.3060 149.1404 0.0476 Depolar (P) -- 0.7500 0.2684 0.1460 Depolar (U) -- 0.8571 0.4232 0.2548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 -0.10 0.29 -0.15 -0.10 0.30 -0.16 0.11 -0.31 0.16 3 1 0.05 0.01 0.30 0.04 0.01 0.23 -0.05 -0.01 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.12 0.35 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.06 0.01 -0.34 0.04 -0.01 0.22 0.06 -0.02 0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.10 -0.29 -0.15 0.10 0.30 0.16 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.30 -0.04 0.01 -0.23 0.05 -0.01 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.12 -0.35 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8582 3319.4379 3372.4575 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4691 IR Inten -- 26.5811 0.0008 6.2260 Raman Activ -- 0.0009 319.9906 0.0044 Depolar (P) -- 0.7498 0.1415 0.0882 Depolar (U) -- 0.8570 0.2479 0.1621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 10 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 11 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0890 3378.4441 3382.9665 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0002 0.0006 43.3051 Raman Activ -- 124.7628 93.2069 0.0006 Depolar (P) -- 0.6439 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 3 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 0.28 0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.09 0.28 -0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.14116 447.49404 730.25315 X 0.99990 0.00000 0.01381 Y 0.00000 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19355 0.11861 Rotational constants (GHZ): 4.59057 4.03299 2.47139 1 imaginary frequencies ignored. Zero-point vibrational energy 400701.6 (Joules/Mol) 95.76998 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.55 569.47 603.02 607.22 715.23 (Kelvin) 759.73 826.87 1260.59 1261.28 1302.27 1308.73 1466.28 1564.24 1578.56 1593.27 1633.54 1636.13 1676.00 1758.01 1794.47 1822.93 1968.04 2002.13 2031.40 2035.00 2266.41 2310.62 2413.86 2416.37 2418.16 2492.01 4746.72 4747.43 4753.63 4756.58 4772.21 4775.93 4852.21 4860.31 4860.82 4867.33 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816775D-57 -57.087897 -131.449742 Total V=0 0.129392D+14 13.111907 30.191281 Vib (Bot) 0.217798D-69 -69.661946 -160.402558 Vib (Bot) 1 0.947813D+00 -0.023277 -0.053598 Vib (Bot) 2 0.451695D+00 -0.345154 -0.794747 Vib (Bot) 3 0.419225D+00 -0.377552 -0.869346 Vib (Bot) 4 0.415399D+00 -0.381535 -0.878517 Vib (Bot) 5 0.331467D+00 -0.479560 -1.104227 Vib (Bot) 6 0.303425D+00 -0.517948 -1.192620 Vib (Bot) 7 0.266552D+00 -0.574217 -1.322184 Vib (V=0) 0.345031D+01 0.537859 1.238465 Vib (V=0) 1 0.157161D+01 0.196345 0.452101 Vib (V=0) 2 0.117382D+01 0.069600 0.160260 Vib (V=0) 3 0.115250D+01 0.061639 0.141929 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109989D+01 0.041350 0.095212 Vib (V=0) 6 0.108486D+01 0.035376 0.081455 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128307D+06 5.108251 11.762183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023169 -0.000080810 0.000021693 2 1 -0.000000851 0.000022225 -0.000008658 3 1 -0.000007306 0.000003104 -0.000010787 4 6 -0.000000800 0.000133167 0.000001114 5 6 -0.000028954 -0.000074957 -0.000000567 6 1 0.000002941 -0.000009067 -0.000002315 7 1 -0.000005564 0.000006231 0.000001652 8 1 0.000004800 0.000000019 0.000020621 9 6 0.000022904 -0.000080834 -0.000021618 10 1 0.000000946 0.000022135 0.000008649 11 1 0.000007516 0.000003129 0.000010755 12 6 0.000000769 0.000133310 -0.000001095 13 6 0.000029360 -0.000074855 0.000000466 14 1 -0.000002951 -0.000009024 0.000002322 15 1 0.000005378 0.000006233 -0.000001588 16 1 -0.000005016 -0.000000007 -0.000020643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133310 RMS 0.000037144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059482 RMS 0.000017311 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. Eigenvalues --- -0.04777 0.00891 0.01330 0.01359 0.02130 Eigenvalues --- 0.02246 0.02617 0.02820 0.03192 0.03286 Eigenvalues --- 0.03510 0.03699 0.04138 0.05065 0.05331 Eigenvalues --- 0.05424 0.08605 0.11830 0.12468 0.12503 Eigenvalues --- 0.12935 0.13151 0.13249 0.13736 0.16020 Eigenvalues --- 0.16118 0.18829 0.22185 0.32373 0.35604 Eigenvalues --- 0.35783 0.36318 0.36779 0.37536 0.38853 Eigenvalues --- 0.39125 0.39558 0.39985 0.40347 0.48352 Eigenvalues --- 0.51806 0.523181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01567 -0.01160 -0.14083 0.38247 0.19600 R6 R7 R8 R9 R10 1 0.10283 0.13566 0.19600 0.10283 -0.05823 R11 R12 R13 R14 R15 1 0.14236 0.00020 0.13566 -0.05823 -0.12304 R16 R17 R18 R19 R20 1 0.01577 0.01252 -0.12304 -0.37473 -0.19247 R21 R22 R23 R24 R25 1 -0.08340 -0.19247 -0.08340 -0.01567 -0.01160 R26 R27 R28 R29 R30 1 -0.14083 0.14236 0.00020 0.01577 0.01252 A1 A2 A3 A4 A5 1 0.01729 0.06284 0.07033 0.00377 0.01705 A6 A7 A8 A9 A10 1 -0.02274 -0.06739 -0.06481 -0.02236 0.01729 A11 A12 A13 A14 A15 1 0.06284 0.07033 0.00377 0.01705 -0.02274 A16 A17 A18 D1 D2 1 -0.06739 -0.06481 -0.02236 0.16838 0.15780 D3 D4 D5 D6 D7 1 -0.11318 -0.12375 0.15717 -0.13352 0.15986 D8 D9 D10 D11 D12 1 -0.13084 0.16838 0.15780 -0.11318 -0.12375 D13 D14 D15 D16 1 0.15717 -0.13352 0.15986 -0.13084 Angle between quadratic step and forces= 67.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032992 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R2 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R3 2.62516 0.00005 0.00000 0.00018 0.00018 2.62534 R4 3.81854 -0.00001 0.00000 -0.00048 -0.00048 3.81806 R5 4.64346 0.00000 0.00000 -0.00015 -0.00015 4.64331 R6 4.52122 -0.00001 0.00000 -0.00052 -0.00052 4.52070 R7 5.05837 0.00002 0.00000 -0.00003 -0.00003 5.05834 R8 4.64346 0.00000 0.00000 -0.00015 -0.00015 4.64331 R9 4.52121 -0.00001 0.00000 -0.00051 -0.00051 4.52070 R10 5.24730 0.00001 0.00000 0.00023 0.00023 5.24753 R11 2.62545 -0.00006 0.00000 -0.00011 -0.00011 2.62534 R12 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05837 0.00002 0.00000 -0.00003 -0.00003 5.05834 R14 5.24731 0.00001 0.00000 0.00022 0.00022 5.24753 R15 5.05913 -0.00003 0.00000 -0.00078 -0.00078 5.05834 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R17 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R18 5.05913 -0.00003 0.00000 -0.00078 -0.00078 5.05834 R19 3.81905 0.00000 0.00000 -0.00099 -0.00099 3.81806 R20 4.64428 -0.00001 0.00000 -0.00097 -0.00097 4.64331 R21 4.52127 -0.00001 0.00000 -0.00057 -0.00057 4.52070 R22 4.64428 -0.00001 0.00000 -0.00097 -0.00097 4.64331 R23 4.52128 -0.00001 0.00000 -0.00058 -0.00058 4.52070 R24 2.03339 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R25 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R26 2.62516 0.00005 0.00000 0.00018 0.00018 2.62534 R27 2.62545 -0.00006 0.00000 -0.00011 -0.00011 2.62534 R28 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R29 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 A1 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A2 2.07715 0.00000 0.00000 -0.00007 -0.00007 2.07707 A3 2.07483 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A4 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10314 A5 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A6 2.06272 0.00002 0.00000 0.00011 0.00011 2.06283 A7 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07708 A8 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A9 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 A10 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A11 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707 A12 2.07483 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A13 2.10322 -0.00001 0.00000 -0.00008 -0.00008 2.10314 A14 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A15 2.06272 0.00002 0.00000 0.00011 0.00011 2.06283 A16 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07708 A17 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A18 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 D1 -3.10277 -0.00001 0.00000 0.00009 0.00009 -3.10268 D2 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D3 0.62466 -0.00001 0.00000 0.00037 0.00037 0.62503 D4 -2.87130 0.00000 0.00000 0.00027 0.00027 -2.87103 D5 3.10267 0.00000 0.00000 0.00002 0.00002 3.10268 D6 -0.62481 -0.00001 0.00000 -0.00022 -0.00022 -0.62503 D7 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D8 2.87112 -0.00001 0.00000 -0.00009 -0.00009 2.87103 D9 -3.10277 -0.00001 0.00000 0.00009 0.00009 -3.10268 D10 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D11 0.62467 -0.00001 0.00000 0.00037 0.00037 0.62503 D12 -2.87130 0.00000 0.00000 0.00027 0.00027 -2.87103 D13 3.10266 0.00000 0.00000 0.00002 0.00002 3.10268 D14 -0.62480 -0.00001 0.00000 -0.00023 -0.00023 -0.62503 D15 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D16 2.87113 -0.00001 0.00000 -0.00009 -0.00009 2.87103 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-6.722607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7768 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6772 -DE/DX = 0.0 ! ! R16 R(5,7) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R18 R(5,12) 2.6772 -DE/DX = 0.0 ! ! R19 R(5,13) 2.021 -DE/DX = 0.0 ! ! R20 R(5,15) 2.4576 -DE/DX = 0.0 ! ! R21 R(5,16) 2.3926 -DE/DX = 0.0 ! ! R22 R(7,13) 2.4576 -DE/DX = 0.0 ! ! R23 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R24 R(9,10) 1.076 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R27 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R28 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R29 R(13,15) 1.076 -DE/DX = 0.0 ! ! R30 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8186 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0117 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.879 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.5058 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1951 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1852 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0082 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.875 -DE/DX = 0.0 ! ! A9 A(7,5,8) 113.8239 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8186 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0116 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.879 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.5058 -DE/DX = 0.0 ! ! A14 A(9,12,14) 118.1951 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1852 -DE/DX = 0.0 ! ! A16 A(12,13,15) 119.0082 -DE/DX = 0.0 ! ! A17 A(12,13,16) 118.8751 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.824 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7757 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0798 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7906 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5135 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.7696 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.7989 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 18.0718 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 164.5033 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.7757 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -18.0799 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 35.7907 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -164.5134 -DE/DX = 0.0 ! ! D13 D(9,12,13,15) 177.7696 -DE/DX = 0.0 ! ! D14 D(9,12,13,16) -35.7987 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) 18.0717 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 24 17:10:54 2012.