Entering Link 1 = C:\G03W\l1.exe PID= 4008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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, V. Bakken, 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-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CONFORMERS\Gauche_4_HF_OPTFREQ_kga08.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=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; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 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; 1/18=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; ------------------------- Gauche_4_HF_OPTFREQ_kga08 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46542 -3.95337 -2.39092 C 0.42865 -4.93246 -2.58939 C -1.426 -3.91354 -1.2285 C -1.17033 -2.71328 -0.30401 C -1.51441 -1.40177 -0.96582 C -2.61013 -0.68502 -0.67705 H -0.51147 -3.12088 -3.11317 H 1.10807 -4.91303 -3.4556 H 0.51163 -5.78425 -1.89801 H -2.47023 -3.88526 -1.61931 H -1.3299 -4.85237 -0.63329 H -1.79049 -2.8334 0.61666 H -0.10621 -2.69291 0.02857 H -0.82134 -1.0276 -1.73845 H -2.82013 0.26473 -1.19308 H -3.33387 -1.02375 0.07966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3407 estimate D2E/DX2 ! ! R2 R(1,3) 1.5085 estimate D2E/DX2 ! ! R3 R(1,7) 1.1031 estimate D2E/DX2 ! ! R4 R(2,8) 1.101 estimate D2E/DX2 ! ! R5 R(2,9) 1.1002 estimate D2E/DX2 ! ! R6 R(3,4) 1.5364 estimate D2E/DX2 ! ! R7 R(3,10) 1.1153 estimate D2E/DX2 ! ! R8 R(3,11) 1.1158 estimate D2E/DX2 ! ! R9 R(4,5) 1.5088 estimate D2E/DX2 ! ! R10 R(4,12) 1.1165 estimate D2E/DX2 ! ! R11 R(4,13) 1.1151 estimate D2E/DX2 ! ! R12 R(5,6) 1.3408 estimate D2E/DX2 ! ! R13 R(5,14) 1.1033 estimate D2E/DX2 ! ! R14 R(6,15) 1.1011 estimate D2E/DX2 ! ! R15 R(6,16) 1.1005 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.9192 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.8205 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.2602 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.0036 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5126 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.4838 estimate D2E/DX2 ! ! A7 A(1,3,4) 112.2307 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.078 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.5128 estimate D2E/DX2 ! ! A10 A(4,3,10) 110.293 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.7836 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.7918 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.1586 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.6442 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.6426 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.1802 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4248 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.6233 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.8189 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.3038 estimate D2E/DX2 ! ! A21 A(6,5,14) 118.8737 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.0655 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.398 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5362 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.9802 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.1262 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.0117 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.9054 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 116.0633 estimate D2E/DX2 ! ! D6 D(2,1,3,10) -121.4027 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -4.8596 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -63.9056 estimate D2E/DX2 ! ! D9 D(7,1,3,10) 58.6284 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 175.1715 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 68.6195 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -170.5972 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -53.8701 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -53.224 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 67.5593 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -175.7136 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -170.0385 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -49.2552 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 67.4719 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.1653 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -74.1388 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -15.3078 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 165.3881 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -131.6569 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 49.039 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.6255 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.1495 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.3317 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.4433 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465417 -3.953369 -2.390921 2 6 0 0.428649 -4.932456 -2.589389 3 6 0 -1.425995 -3.913539 -1.228502 4 6 0 -1.170334 -2.713283 -0.304011 5 6 0 -1.514407 -1.401773 -0.965819 6 6 0 -2.610134 -0.685017 -0.677047 7 1 0 -0.511466 -3.120877 -3.113166 8 1 0 1.108066 -4.913031 -3.455601 9 1 0 0.511630 -5.784254 -1.898010 10 1 0 -2.470232 -3.885261 -1.619307 11 1 0 -1.329895 -4.852371 -0.633286 12 1 0 -1.790492 -2.833402 0.616663 13 1 0 -0.106206 -2.692905 0.028572 14 1 0 -0.821335 -1.027599 -1.738453 15 1 0 -2.820129 0.264730 -1.193077 16 1 0 -3.333866 -1.023747 0.079658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340655 0.000000 3 C 1.508481 2.515931 0.000000 4 C 2.527828 3.564327 1.536444 0.000000 5 C 3.105147 4.344786 2.527012 1.508786 0.000000 6 C 4.268407 5.561654 3.482764 2.515163 1.340801 7 H 1.103087 2.107125 2.239785 2.914034 2.927850 8 H 2.128460 1.101049 3.518582 4.467943 5.040368 9 H 2.133008 1.100205 2.775285 3.847168 4.917311 10 H 2.149258 3.231283 1.115329 2.189354 2.740139 11 H 2.155182 2.631583 1.115761 2.170156 3.471491 12 H 3.472134 4.428248 2.168914 1.116542 2.151751 13 H 2.751681 3.486456 2.193633 1.115076 2.153803 14 H 3.018695 4.187417 2.992376 2.240749 1.103321 15 H 4.977134 6.286095 4.404861 3.518639 2.129269 16 H 4.786904 6.046349 3.701642 2.771751 2.132219 6 7 8 9 10 6 C 0.000000 7 H 4.033918 0.000000 8 H 6.278652 2.439664 0.000000 9 H 6.102326 3.101114 1.881716 0.000000 10 H 3.339010 2.579275 4.151205 3.546174 0.000000 11 H 4.359790 3.133321 3.729986 2.420568 1.791063 12 H 2.638381 3.953501 5.413855 4.508977 2.562814 13 H 3.286209 3.196547 4.306144 3.694574 3.118627 14 H 2.108020 2.523424 4.665594 4.942471 3.301407 15 H 1.101092 4.525373 6.881783 6.941740 4.186469 16 H 1.100513 4.749529 6.881522 6.431286 3.438111 11 12 13 14 15 11 H 0.000000 12 H 2.418834 0.000000 13 H 2.568806 1.789528 0.000000 14 H 4.013590 3.121980 2.531211 0.000000 15 H 5.359000 3.732792 4.195880 2.441870 0.000000 16 H 4.379789 2.438284 3.634073 3.101347 1.882539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.514468 -0.456292 -0.234568 2 6 0 -2.797296 -0.310921 0.126786 3 6 0 -0.571807 0.696593 -0.474901 4 6 0 0.593156 0.713444 0.526716 5 6 0 1.541409 -0.441080 0.316176 6 6 0 2.751722 -0.319390 -0.247809 7 1 0 -1.111428 -1.474536 -0.367002 8 1 0 -3.443326 -1.187437 0.290103 9 1 0 -3.245303 0.683719 0.269720 10 1 0 -0.183556 0.638505 -1.518858 11 1 0 -1.130859 1.658625 -0.391969 12 1 0 1.151606 1.673051 0.408594 13 1 0 0.211308 0.693432 1.574183 14 1 0 1.202306 -1.439964 0.639530 15 1 0 3.405260 -1.194874 -0.384996 16 1 0 3.127698 0.655357 -0.593698 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3479882 1.6113656 1.5215014 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 214.5009259476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.683924598 A.U. after 12 cycles Convg = 0.2916D-08 -V/T = 2.0040 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 -- -11.17997 -11.17944 -11.17593 -11.17570 -11.16818 Alpha occ. eigenvalues -- -11.16730 -1.09665 -1.04325 -0.96879 -0.85880 Alpha occ. eigenvalues -- -0.76752 -0.72845 -0.64956 -0.63160 -0.60631 Alpha occ. eigenvalues -- -0.55855 -0.54756 -0.53681 -0.50694 -0.46692 Alpha occ. eigenvalues -- -0.45726 -0.36698 -0.34945 Alpha virt. eigenvalues -- 0.17866 0.18378 0.27094 0.28911 0.30078 Alpha virt. eigenvalues -- 0.31158 0.32859 0.33266 0.34755 0.37017 Alpha virt. eigenvalues -- 0.37651 0.39406 0.45142 0.49840 0.52322 Alpha virt. eigenvalues -- 0.57070 0.60921 0.86195 0.90802 0.95273 Alpha virt. eigenvalues -- 0.95558 0.99109 1.01049 1.01988 1.03104 Alpha virt. eigenvalues -- 1.08639 1.09557 1.10555 1.10891 1.13486 Alpha virt. eigenvalues -- 1.17830 1.20201 1.27803 1.28375 1.30998 Alpha virt. eigenvalues -- 1.32398 1.34799 1.37964 1.39127 1.40560 Alpha virt. eigenvalues -- 1.41933 1.42504 1.62107 1.64332 1.66831 Alpha virt. eigenvalues -- 1.72294 1.76436 1.97945 2.08844 2.35517 Alpha virt. eigenvalues -- 2.48351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300752 0.538956 0.260584 -0.094774 0.001919 0.000138 2 C 0.538956 5.200211 -0.078250 0.000895 0.000103 0.000000 3 C 0.260584 -0.078250 5.463040 0.239657 -0.097035 0.000634 4 C -0.094774 0.000895 0.239657 5.464865 0.261558 -0.080387 5 C 0.001919 0.000103 -0.097035 0.261558 5.305253 0.535584 6 C 0.000138 0.000000 0.000634 -0.080387 0.535584 5.203678 7 H 0.394192 -0.039735 -0.036756 -0.000997 0.001890 0.000106 8 H -0.050325 0.392531 0.002434 -0.000070 0.000002 0.000000 9 H -0.052911 0.395926 -0.001316 0.000038 0.000001 0.000000 10 H -0.047125 0.000857 0.382018 -0.045120 -0.000736 0.001518 11 H -0.049466 0.000950 0.390456 -0.040256 0.003957 -0.000035 12 H 0.003885 -0.000037 -0.040690 0.391096 -0.049493 0.000415 13 H -0.000468 0.000932 -0.043733 0.382712 -0.045363 0.001598 14 H 0.001226 0.000051 -0.000065 -0.036621 0.395086 -0.040122 15 H 0.000002 0.000000 -0.000068 0.002391 -0.049778 0.392478 16 H 0.000000 0.000000 0.000089 -0.001368 -0.053175 0.395962 7 8 9 10 11 12 1 C 0.394192 -0.050325 -0.052911 -0.047125 -0.049466 0.003885 2 C -0.039735 0.392531 0.395926 0.000857 0.000950 -0.000037 3 C -0.036756 0.002434 -0.001316 0.382018 0.390456 -0.040690 4 C -0.000997 -0.000070 0.000038 -0.045120 -0.040256 0.391096 5 C 0.001890 0.000002 0.000001 -0.000736 0.003957 -0.049493 6 C 0.000106 0.000000 0.000000 0.001518 -0.000035 0.000415 7 H 0.457601 -0.001675 0.002000 -0.000339 0.001947 -0.000026 8 H -0.001675 0.471281 -0.020006 -0.000060 0.000079 0.000001 9 H 0.002000 -0.020006 0.471695 0.000059 0.002343 -0.000002 10 H -0.000339 -0.000060 0.000059 0.505051 -0.021621 -0.000384 11 H 0.001947 0.000079 0.002343 -0.021621 0.503385 -0.002839 12 H -0.000026 0.000001 -0.000002 -0.000384 -0.002839 0.502641 13 H 0.000331 -0.000011 0.000058 0.002875 -0.000303 -0.021943 14 H 0.000391 -0.000001 0.000000 0.000239 -0.000035 0.001964 15 H -0.000002 0.000000 0.000000 -0.000015 0.000001 0.000071 16 H 0.000000 0.000000 0.000000 0.000125 -0.000004 0.002248 13 14 15 16 1 C -0.000468 0.001226 0.000002 0.000000 2 C 0.000932 0.000051 0.000000 0.000000 3 C -0.043733 -0.000065 -0.000068 0.000089 4 C 0.382712 -0.036621 0.002391 -0.001368 5 C -0.045363 0.395086 -0.049778 -0.053175 6 C 0.001598 -0.040122 0.392478 0.395962 7 H 0.000331 0.000391 -0.000002 0.000000 8 H -0.000011 -0.000001 0.000000 0.000000 9 H 0.000058 0.000000 0.000000 0.000000 10 H 0.002875 0.000239 -0.000015 0.000125 11 H -0.000303 -0.000035 0.000001 -0.000004 12 H -0.021943 0.001964 0.000071 0.002248 13 H 0.503333 -0.000927 -0.000056 0.000042 14 H -0.000927 0.458709 -0.001696 0.002010 15 H -0.000056 -0.001696 0.469897 -0.019906 16 H 0.000042 0.002010 -0.019906 0.471641 Mulliken atomic charges: 1 1 C -0.206585 2 C -0.413392 3 C -0.441000 4 C -0.443615 5 C -0.209772 6 C -0.411565 7 H 0.221071 8 H 0.205821 9 H 0.202116 10 H 0.222657 11 H 0.211440 12 H 0.213094 13 H 0.220923 14 H 0.219791 15 H 0.206681 16 H 0.202336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014486 2 C -0.005455 3 C -0.006904 4 C -0.009598 5 C 0.010019 6 C -0.002547 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 831.4782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0204 Y= 0.1166 Z= 0.0006 Tot= 0.1184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2475 YY= -36.5806 ZZ= -41.9503 XY= -0.1942 XZ= -2.0009 YZ= -0.4145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0119 YY= 2.6789 ZZ= -2.6909 XY= -0.1942 XZ= -2.0009 YZ= -0.4145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7979 YYY= -1.7404 ZZZ= 0.2423 XYY= -0.0333 XXY= -0.3462 XXZ= -1.5737 XZZ= 0.9627 YZZ= 1.4012 YYZ= 0.3108 XYZ= -0.4967 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.8819 YYYY= -142.7205 ZZZZ= -92.8375 XXXY= -2.9304 XXXZ= -33.9667 YYYX= -0.3414 YYYZ= -1.0679 ZZZX= -1.7461 ZZZY= -0.4937 XXYY= -159.4099 XXZZ= -188.2341 YYZZ= -42.6625 XXYZ= -1.8295 YYXZ= -2.0082 ZZXY= -0.0481 N-N= 2.145009259476D+02 E-N=-9.667591755742D+02 KE= 2.307652656499D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020869515 -0.012926990 -0.016086701 2 6 -0.007939784 0.011743077 -0.000439072 3 6 -0.011321147 -0.022389198 -0.000975370 4 6 0.002486101 0.005976690 0.026062279 5 6 -0.015596385 0.024403914 -0.004216846 6 6 0.012031579 -0.005807218 -0.005405752 7 1 -0.000535994 -0.013951889 0.013123094 8 1 -0.011161862 -0.001875077 0.016166318 9 1 -0.000731207 0.013742530 -0.012381345 10 1 0.017220703 0.002865106 0.009154782 11 1 -0.000658192 0.015922027 -0.011713304 12 1 0.010563141 0.003145641 -0.016804227 13 1 -0.017857319 -0.003778660 -0.007951345 14 1 -0.011229618 -0.007207169 0.013854127 15 1 0.001892215 -0.017083628 0.009903851 16 1 0.011968254 0.007220845 -0.012290488 ------------------------------------------------------------------- Cartesian Forces: Max 0.026062279 RMS 0.012304793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031214492 RMS 0.009288885 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00284 0.00650 0.00654 0.01554 0.01557 Eigenvalues --- 0.02872 0.02872 0.02874 0.02874 0.04090 Eigenvalues --- 0.04099 0.05382 0.05385 0.09317 0.09319 Eigenvalues --- 0.12800 0.12801 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21929 0.21937 Eigenvalues --- 0.22000 0.22000 0.28836 0.31473 0.31504 Eigenvalues --- 0.31917 0.31998 0.32042 0.32068 0.33317 Eigenvalues --- 0.33343 0.33562 0.33566 0.33625 0.33659 Eigenvalues --- 0.57026 0.570591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53607025D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03216617 RMS(Int)= 0.00030037 Iteration 2 RMS(Cart)= 0.00057562 RMS(Int)= 0.00004199 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53347 -0.03096 0.00000 -0.05285 -0.05285 2.48062 R2 2.85062 0.00011 0.00000 0.00033 0.00033 2.85095 R3 2.08453 -0.01910 0.00000 -0.05476 -0.05476 2.02977 R4 2.08068 -0.01964 0.00000 -0.05595 -0.05595 2.02473 R5 2.07909 -0.01848 0.00000 -0.05249 -0.05249 2.02659 R6 2.90346 0.00631 0.00000 0.02077 0.02077 2.92423 R7 2.10767 -0.01926 0.00000 -0.05735 -0.05735 2.05031 R8 2.10848 -0.01970 0.00000 -0.05875 -0.05875 2.04973 R9 2.85119 0.00073 0.00000 0.00221 0.00221 2.85341 R10 2.10996 -0.02006 0.00000 -0.05997 -0.05997 2.04999 R11 2.10719 -0.01948 0.00000 -0.05797 -0.05797 2.04921 R12 2.53375 -0.03121 0.00000 -0.05330 -0.05330 2.48044 R13 2.08498 -0.01920 0.00000 -0.05509 -0.05509 2.02989 R14 2.08076 -0.01974 0.00000 -0.05624 -0.05624 2.02453 R15 2.07967 -0.01854 0.00000 -0.05274 -0.05274 2.02693 A1 2.16280 0.00290 0.00000 0.01230 0.01230 2.17510 A2 2.07381 0.00012 0.00000 0.00279 0.00279 2.07660 A3 2.04658 -0.00302 0.00000 -0.01509 -0.01510 2.03148 A4 2.11191 0.00188 0.00000 0.01073 0.01073 2.12265 A5 2.12079 0.00024 0.00000 0.00135 0.00135 2.12214 A6 2.05048 -0.00212 0.00000 -0.01208 -0.01208 2.03840 A7 1.95880 0.00344 0.00000 0.01406 0.01405 1.97285 A8 1.90377 0.00148 0.00000 0.01148 0.01157 1.91535 A9 1.91136 -0.00239 0.00000 -0.00856 -0.00868 1.90268 A10 1.92498 -0.00488 0.00000 -0.03589 -0.03584 1.88914 A11 1.89863 0.00095 0.00000 0.01071 0.01070 1.90933 A12 1.86387 0.00127 0.00000 0.00792 0.00796 1.87183 A13 1.95754 0.00339 0.00000 0.01358 0.01353 1.97107 A14 1.89620 0.00077 0.00000 0.01106 0.01100 1.90720 A15 1.93108 -0.00500 0.00000 -0.03895 -0.03889 1.89218 A16 1.90555 -0.00183 0.00000 -0.00218 -0.00235 1.90320 A17 1.90982 0.00122 0.00000 0.00758 0.00762 1.91744 A18 1.86093 0.00136 0.00000 0.00907 0.00911 1.87004 A19 2.16105 0.00245 0.00000 0.01043 0.01043 2.17147 A20 2.04734 -0.00238 0.00000 -0.01178 -0.01178 2.03556 A21 2.07474 -0.00008 0.00000 0.00134 0.00134 2.07608 A22 2.11299 0.00177 0.00000 0.01008 0.01007 2.12306 A23 2.11879 0.00045 0.00000 0.00257 0.00256 2.12135 A24 2.05139 -0.00221 0.00000 -0.01262 -0.01263 2.03876 D1 -3.14125 0.00029 0.00000 0.00725 0.00726 -3.13398 D2 0.00220 0.00029 0.00000 0.00709 0.00710 0.00931 D3 -0.00020 0.00017 0.00000 0.00324 0.00323 0.00303 D4 -3.13994 0.00016 0.00000 0.00308 0.00307 -3.13687 D5 2.02569 0.00134 0.00000 0.00602 0.00599 2.03167 D6 -2.11888 -0.00150 0.00000 -0.02209 -0.02207 -2.14094 D7 -0.08482 -0.00048 0.00000 -0.01088 -0.01085 -0.09566 D8 -1.11536 0.00146 0.00000 0.00996 0.00992 -1.10544 D9 1.02326 -0.00138 0.00000 -0.01814 -0.01813 1.00512 D10 3.05732 -0.00036 0.00000 -0.00693 -0.00692 3.05040 D11 1.19764 0.00008 0.00000 -0.02165 -0.02177 1.17586 D12 -2.97748 0.00047 0.00000 -0.00828 -0.00829 -2.98577 D13 -0.94021 -0.00027 0.00000 -0.01287 -0.01294 -0.95315 D14 -0.92893 -0.00073 0.00000 -0.02054 -0.02058 -0.94951 D15 1.17913 -0.00034 0.00000 -0.00717 -0.00709 1.17204 D16 -3.06678 -0.00108 0.00000 -0.01176 -0.01175 -3.07853 D17 -2.96773 -0.00005 0.00000 -0.01599 -0.01599 -2.98373 D18 -0.85966 0.00034 0.00000 -0.00263 -0.00251 -0.86218 D19 1.17761 -0.00040 0.00000 -0.00721 -0.00717 1.17044 D20 1.83548 0.00186 0.00000 0.02593 0.02593 1.86141 D21 -1.29397 0.00190 0.00000 0.02740 0.02740 -1.26657 D22 -0.26717 -0.00006 0.00000 0.00477 0.00478 -0.26239 D23 2.88657 -0.00002 0.00000 0.00624 0.00625 2.89282 D24 -2.29785 -0.00134 0.00000 -0.00916 -0.00917 -2.30702 D25 0.85589 -0.00130 0.00000 -0.00769 -0.00770 0.84819 D26 -3.13506 0.00049 0.00000 0.01127 0.01127 -3.12378 D27 0.00261 0.00088 0.00000 0.02010 0.02010 0.02271 D28 -0.00579 0.00043 0.00000 0.00969 0.00969 0.00390 D29 3.13188 0.00082 0.00000 0.01852 0.01852 -3.13279 Item Value Threshold Converged? Maximum Force 0.031214 0.000450 NO RMS Force 0.009289 0.000300 NO Maximum Displacement 0.091494 0.001800 NO RMS Displacement 0.032052 0.001200 NO Predicted change in Energy=-8.050186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461187 -3.970487 -2.391673 2 6 0 0.428099 -4.914623 -2.593989 3 6 0 -1.418537 -3.930106 -1.226384 4 6 0 -1.192001 -2.712611 -0.298516 5 6 0 -1.528869 -1.397824 -0.960201 6 6 0 -2.592293 -0.679500 -0.684441 7 1 0 -0.525802 -3.157899 -3.091129 8 1 0 1.090081 -4.891624 -3.436153 9 1 0 0.525850 -5.747000 -1.924891 10 1 0 -2.439422 -3.893194 -1.591914 11 1 0 -1.315329 -4.844628 -0.652358 12 1 0 -1.797930 -2.825112 0.594233 13 1 0 -0.154622 -2.710973 0.017333 14 1 0 -0.846799 -1.049111 -1.713210 15 1 0 -2.796400 0.240789 -1.193521 16 1 0 -3.296401 -0.984250 0.065118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312690 0.000000 3 C 1.508658 2.499937 0.000000 4 C 2.549049 3.569704 1.547435 0.000000 5 C 3.131717 4.343600 2.548623 1.509957 0.000000 6 C 4.276312 5.541246 3.498263 2.498658 1.312595 7 H 1.074110 2.059892 2.206933 2.905304 2.940214 8 H 2.084674 1.071442 3.478615 4.449805 5.019549 9 H 2.085216 1.072426 2.751301 3.847548 4.905897 10 H 2.135182 3.204707 1.084979 2.150050 2.730392 11 H 2.125771 2.610436 1.084670 2.164697 3.467106 12 H 3.466179 4.414298 2.163237 1.084807 2.127395 13 H 2.735630 3.466215 2.151883 1.084397 2.137402 14 H 3.023814 4.164532 2.977250 2.210827 1.074170 15 H 4.962220 6.239950 4.392716 3.478175 2.084736 16 H 4.794984 6.032462 3.724570 2.747355 2.084825 6 7 8 9 10 6 C 0.000000 7 H 4.025542 0.000000 8 H 6.234885 2.394979 0.000000 9 H 6.077918 3.028123 1.825907 0.000000 10 H 3.342859 2.539733 4.105541 3.512877 0.000000 11 H 4.356599 3.068552 3.679365 2.413205 1.746876 12 H 2.621005 3.912920 5.371693 4.503706 2.516257 13 H 3.249862 3.162286 4.269789 3.667798 3.034408 14 H 2.059545 2.539427 4.635186 4.898892 3.261897 15 H 1.071333 4.506396 6.817316 6.886643 4.168449 16 H 1.072604 4.728939 6.838692 6.422891 3.455738 11 12 13 14 15 11 H 0.000000 12 H 2.421846 0.000000 13 H 2.519566 1.745365 0.000000 14 H 3.968738 3.063188 2.497133 0.000000 15 H 5.324274 3.686835 4.142228 2.394757 0.000000 16 H 4.397947 2.431903 3.585335 3.027740 1.826170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.530647 -0.449211 -0.232609 2 6 0 -2.784410 -0.324827 0.135850 3 6 0 -0.588561 0.704890 -0.470461 4 6 0 0.607532 0.722380 0.511175 5 6 0 1.554461 -0.435636 0.305515 6 6 0 2.744091 -0.333385 -0.239672 7 1 0 -1.125760 -1.433606 -0.376637 8 1 0 -3.409636 -1.179659 0.298156 9 1 0 -3.232568 0.637611 0.287401 10 1 0 -0.197538 0.656422 -1.481367 11 1 0 -1.139877 1.634906 -0.383123 12 1 0 1.154159 1.651924 0.393049 13 1 0 0.219885 0.705948 1.523784 14 1 0 1.208867 -1.402209 0.621972 15 1 0 3.373978 -1.188741 -0.378820 16 1 0 3.133699 0.612137 -0.563203 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5191946 1.6162122 1.5232036 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 216.2744975947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691200308 A.U. after 11 cycles Convg = 0.2918D-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 -0.002171956 0.004162180 0.000338421 2 6 0.001672102 -0.002026270 0.000424123 3 6 -0.002595123 -0.003338421 -0.002213973 4 6 0.002325169 0.002466594 0.003927651 5 6 0.003276353 -0.002643195 -0.002381319 6 6 -0.002275681 0.001035358 0.001360567 7 1 -0.001234996 0.001606957 -0.000403782 8 1 0.001170741 -0.000768474 -0.000902956 9 1 0.000970484 -0.001749154 0.000503444 10 1 -0.000573649 0.000496942 -0.000637588 11 1 0.000675266 0.000464290 0.001092488 12 1 -0.001106387 -0.000935022 -0.000768692 13 1 0.001013417 0.000225268 -0.000150507 14 1 0.001639886 -0.000819905 -0.000957303 15 1 -0.001014389 0.001414146 -0.000172415 16 1 -0.001771237 0.000408708 0.000941843 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162180 RMS 0.001707191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006112175 RMS 0.001371754 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.04D-01 RLast= 2.19D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00284 0.00650 0.00654 0.01562 0.01567 Eigenvalues --- 0.02872 0.02873 0.02874 0.02878 0.04049 Eigenvalues --- 0.04065 0.05408 0.05417 0.09336 0.09383 Eigenvalues --- 0.12864 0.13031 0.15781 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21970 0.21976 Eigenvalues --- 0.22000 0.22165 0.28579 0.31472 0.31499 Eigenvalues --- 0.31843 0.31981 0.32051 0.32164 0.33328 Eigenvalues --- 0.33411 0.33564 0.33593 0.33645 0.35361 Eigenvalues --- 0.57042 0.616241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62760056D-04. Quartic linear search produced a step of -0.06986. Iteration 1 RMS(Cart)= 0.05633176 RMS(Int)= 0.00079866 Iteration 2 RMS(Cart)= 0.00123417 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48062 0.00585 0.00369 0.00458 0.00828 2.48890 R2 2.85095 0.00026 -0.00002 0.00079 0.00077 2.85172 R3 2.02977 0.00155 0.00383 -0.00098 0.00284 2.03262 R4 2.02473 0.00142 0.00391 -0.00150 0.00241 2.02714 R5 2.02659 0.00176 0.00367 -0.00023 0.00344 2.03003 R6 2.92423 0.00229 -0.00145 0.00942 0.00797 2.93219 R7 2.05031 0.00077 0.00401 -0.00334 0.00066 2.05098 R8 2.04973 0.00025 0.00410 -0.00499 -0.00088 2.04885 R9 2.85341 0.00004 -0.00015 0.00032 0.00017 2.85357 R10 2.04999 0.00008 0.00419 -0.00560 -0.00141 2.04858 R11 2.04921 0.00093 0.00405 -0.00296 0.00109 2.05031 R12 2.48044 0.00611 0.00372 0.00498 0.00870 2.48915 R13 2.02989 0.00145 0.00385 -0.00131 0.00254 2.03243 R14 2.02453 0.00149 0.00393 -0.00133 0.00260 2.02713 R15 2.02693 0.00170 0.00368 -0.00040 0.00328 2.03021 A1 2.17510 -0.00042 -0.00086 -0.00053 -0.00139 2.17371 A2 2.07660 0.00158 -0.00019 0.00913 0.00893 2.08553 A3 2.03148 -0.00115 0.00105 -0.00859 -0.00754 2.02394 A4 2.12265 0.00045 -0.00075 0.00375 0.00300 2.12564 A5 2.12214 0.00086 -0.00009 0.00515 0.00506 2.12720 A6 2.03840 -0.00131 0.00084 -0.00890 -0.00806 2.03034 A7 1.97285 -0.00207 -0.00098 -0.00962 -0.01063 1.96222 A8 1.91535 0.00016 -0.00081 0.00002 -0.00082 1.91452 A9 1.90268 0.00145 0.00061 0.00715 0.00771 1.91039 A10 1.88914 0.00091 0.00250 -0.00058 0.00191 1.89105 A11 1.90933 -0.00059 -0.00075 -0.00609 -0.00682 1.90251 A12 1.87183 0.00025 -0.00056 0.01007 0.00950 1.88133 A13 1.97107 -0.00217 -0.00095 -0.01037 -0.01134 1.95973 A14 1.90720 -0.00047 -0.00077 -0.00507 -0.00582 1.90138 A15 1.89218 0.00082 0.00272 -0.00196 0.00073 1.89292 A16 1.90320 0.00136 0.00016 0.00732 0.00745 1.91065 A17 1.91744 0.00026 -0.00053 -0.00019 -0.00076 1.91668 A18 1.87004 0.00030 -0.00064 0.01133 0.01068 1.88072 A19 2.17147 -0.00026 -0.00073 -0.00002 -0.00075 2.17072 A20 2.03556 -0.00136 0.00082 -0.00928 -0.00846 2.02710 A21 2.07608 0.00161 -0.00009 0.00933 0.00924 2.08531 A22 2.12306 0.00047 -0.00070 0.00378 0.00308 2.12614 A23 2.12135 0.00091 -0.00018 0.00556 0.00538 2.12673 A24 2.03876 -0.00138 0.00088 -0.00935 -0.00846 2.03030 D1 -3.13398 -0.00009 -0.00051 -0.00177 -0.00228 -3.13626 D2 0.00931 -0.00003 -0.00050 0.00025 -0.00025 0.00906 D3 0.00303 -0.00008 -0.00023 -0.00169 -0.00191 0.00112 D4 -3.13687 -0.00001 -0.00021 0.00033 0.00012 -3.13675 D5 2.03167 -0.00047 -0.00042 -0.02410 -0.02454 2.00713 D6 -2.14094 -0.00059 0.00154 -0.03131 -0.02977 -2.17071 D7 -0.09566 0.00064 0.00076 -0.01499 -0.01421 -0.10987 D8 -1.10544 -0.00049 -0.00069 -0.02422 -0.02494 -1.13038 D9 1.00512 -0.00061 0.00127 -0.03143 -0.03016 0.97496 D10 3.05040 0.00062 0.00048 -0.01511 -0.01461 3.03580 D11 1.17586 -0.00053 0.00152 -0.07002 -0.06852 1.10735 D12 -2.98577 -0.00057 0.00058 -0.07123 -0.07064 -3.05642 D13 -0.95315 -0.00002 0.00090 -0.06158 -0.06070 -1.01385 D14 -0.94951 -0.00002 0.00144 -0.06337 -0.06194 -1.01145 D15 1.17204 -0.00006 0.00050 -0.06458 -0.06407 1.10797 D16 -3.07853 0.00049 0.00082 -0.05493 -0.05412 -3.13265 D17 -2.98373 -0.00050 0.00112 -0.07173 -0.07061 -3.05433 D18 -0.86218 -0.00054 0.00018 -0.07294 -0.07273 -0.93491 D19 1.17044 0.00001 0.00050 -0.06330 -0.06279 1.10765 D20 1.86141 -0.00010 -0.00181 0.02522 0.02338 1.88479 D21 -1.26657 -0.00017 -0.00191 0.02225 0.02031 -1.24625 D22 -0.26239 0.00097 -0.00033 0.03340 0.03308 -0.22931 D23 2.89282 0.00090 -0.00044 0.03042 0.03002 2.92283 D24 -2.30702 -0.00034 0.00064 0.01555 0.01618 -2.29084 D25 0.84819 -0.00040 0.00054 0.01257 0.01311 0.86130 D26 -3.12378 -0.00007 -0.00079 -0.00110 -0.00190 -3.12568 D27 0.02271 -0.00008 -0.00140 0.00033 -0.00108 0.02163 D28 0.00390 -0.00003 -0.00068 0.00180 0.00113 0.00504 D29 -3.13279 -0.00003 -0.00129 0.00324 0.00195 -3.13084 Item Value Threshold Converged? Maximum Force 0.006112 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.178244 0.001800 NO RMS Displacement 0.056704 0.001200 NO Predicted change in Energy=-2.692351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497176 -3.957200 -2.388455 2 6 0 0.434229 -4.863138 -2.603942 3 6 0 -1.432817 -3.956731 -1.204460 4 6 0 -1.209924 -2.734936 -0.274323 5 6 0 -1.506772 -1.426330 -0.966902 6 6 0 -2.557879 -0.673431 -0.715242 7 1 0 -0.620124 -3.147821 -3.086119 8 1 0 1.079490 -4.817773 -3.459688 9 1 0 0.587494 -5.689521 -1.934909 10 1 0 -2.461200 -3.939242 -1.550964 11 1 0 -1.291492 -4.866643 -0.632113 12 1 0 -1.846930 -2.835244 0.597086 13 1 0 -0.179719 -2.745653 0.065873 14 1 0 -0.801647 -1.116911 -1.717760 15 1 0 -2.736304 0.243322 -1.242913 16 1 0 -3.280791 -0.940901 0.033135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317070 0.000000 3 C 1.509063 2.503196 0.000000 4 C 2.543913 3.558034 1.551650 0.000000 5 C 3.073337 4.273059 2.542603 1.510045 0.000000 6 C 4.222473 5.483935 3.505018 2.502238 1.317200 7 H 1.075614 2.070379 2.203508 2.902505 2.870672 8 H 2.091411 1.072716 3.484126 4.441416 4.940103 9 H 2.093597 1.074246 2.760032 3.836382 4.847452 10 H 2.135205 3.216497 1.085330 2.155425 2.750779 11 H 2.131376 2.620351 1.084202 2.163063 3.463262 12 H 3.463247 4.422965 2.162126 1.084062 2.132324 13 H 2.755423 3.462454 2.156550 1.084975 2.137361 14 H 2.934242 4.043133 2.954053 2.206401 1.075514 15 H 4.895952 6.162841 4.397840 3.483966 2.091809 16 H 4.765572 6.011614 3.747249 2.757097 2.093528 6 7 8 9 10 6 C 0.000000 7 H 3.936821 0.000000 8 H 6.159383 2.411841 0.000000 9 H 6.045008 3.040373 1.823994 0.000000 10 H 3.372432 2.524402 4.117223 3.536301 0.000000 11 H 4.381058 3.070380 3.690410 2.430020 1.752876 12 H 2.626992 3.894709 5.380685 4.525960 2.492039 13 H 3.249599 3.207921 4.278886 3.641168 3.040390 14 H 2.070282 2.455596 4.502151 4.783893 3.278336 15 H 1.072710 4.401759 6.714838 6.835577 4.202906 16 H 1.074342 4.656114 6.800147 6.433213 3.488717 11 12 13 14 15 11 H 0.000000 12 H 2.438447 0.000000 13 H 2.494358 1.752086 0.000000 14 H 3.934345 3.066561 2.494182 0.000000 15 H 5.345306 3.695152 4.145241 2.412180 0.000000 16 H 4.450991 2.441830 3.588155 3.040193 1.824047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.501574 -0.444809 -0.255042 2 6 0 -2.750476 -0.362558 0.155023 3 6 0 -0.594357 0.740293 -0.478111 4 6 0 0.608913 0.757319 0.501413 5 6 0 1.519165 -0.432392 0.310980 6 6 0 2.720164 -0.371373 -0.226509 7 1 0 -1.070398 -1.410980 -0.448813 8 1 0 -3.355124 -1.236051 0.303787 9 1 0 -3.220699 0.582245 0.355632 10 1 0 -0.208906 0.720025 -1.492487 11 1 0 -1.161009 1.656697 -0.357269 12 1 0 1.172315 1.671156 0.350836 13 1 0 0.225495 0.768392 1.516322 14 1 0 1.132384 -1.381855 0.636018 15 1 0 3.327285 -1.246320 -0.355271 16 1 0 3.147651 0.557807 -0.555276 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0350366 1.6519577 1.5457116 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 216.4790629268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691459930 A.U. after 11 cycles Convg = 0.1993D-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 0.000902842 -0.000909800 -0.000380325 2 6 -0.000919527 0.001036463 0.000417763 3 6 -0.000347610 -0.000972852 -0.000862776 4 6 0.000701456 0.001119459 0.000748736 5 6 -0.001191142 0.000856812 0.000511161 6 6 0.001301448 -0.000800274 -0.000113766 7 1 -0.000210829 -0.000282675 -0.000245636 8 1 0.000430241 -0.000001185 -0.000358370 9 1 0.000015090 -0.000264727 0.000192052 10 1 -0.000222836 0.000341312 -0.000047021 11 1 0.000164845 -0.000266392 0.000217599 12 1 -0.000507817 -0.000102923 0.000085552 13 1 0.000300822 -0.000081180 -0.000041677 14 1 0.000001874 -0.000011973 -0.000046211 15 1 -0.000155578 0.000480006 -0.000213912 16 1 -0.000263279 -0.000140071 0.000136834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301448 RMS 0.000548955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001705694 RMS 0.000371510 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.64D-01 RLast= 2.16D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00306 0.00577 0.00666 0.01571 0.01577 Eigenvalues --- 0.02872 0.02874 0.02878 0.02880 0.04133 Eigenvalues --- 0.04180 0.05367 0.05455 0.09003 0.09255 Eigenvalues --- 0.12782 0.12957 0.15346 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16061 0.21983 0.21994 Eigenvalues --- 0.22012 0.23968 0.27697 0.31471 0.31487 Eigenvalues --- 0.31949 0.32042 0.32056 0.32262 0.33328 Eigenvalues --- 0.33458 0.33564 0.33630 0.33651 0.35096 Eigenvalues --- 0.57043 0.660971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59138492D-05. Quartic linear search produced a step of -0.02629. Iteration 1 RMS(Cart)= 0.01895708 RMS(Int)= 0.00017149 Iteration 2 RMS(Cart)= 0.00025416 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48890 -0.00091 -0.00022 -0.00031 -0.00053 2.48837 R2 2.85172 0.00043 -0.00002 0.00146 0.00144 2.85316 R3 2.03262 -0.00003 -0.00007 0.00015 0.00007 2.03269 R4 2.02714 0.00054 -0.00006 0.00172 0.00166 2.02880 R5 2.03003 0.00033 -0.00009 0.00129 0.00120 2.03123 R6 2.93219 0.00171 -0.00021 0.00730 0.00709 2.93929 R7 2.05098 0.00023 -0.00002 0.00052 0.00051 2.05148 R8 2.04885 0.00036 0.00002 0.00062 0.00065 2.04949 R9 2.85357 0.00027 0.00000 0.00087 0.00086 2.85443 R10 2.04858 0.00038 0.00004 0.00058 0.00061 2.04919 R11 2.05031 0.00027 -0.00003 0.00072 0.00069 2.05100 R12 2.48915 -0.00100 -0.00023 -0.00040 -0.00063 2.48851 R13 2.03243 0.00003 -0.00007 0.00026 0.00020 2.03262 R14 2.02713 0.00054 -0.00007 0.00175 0.00168 2.02881 R15 2.03021 0.00031 -0.00009 0.00121 0.00112 2.03134 A1 2.17371 -0.00015 0.00004 -0.00085 -0.00082 2.17289 A2 2.08553 -0.00001 -0.00023 0.00146 0.00123 2.08676 A3 2.02394 0.00016 0.00020 -0.00061 -0.00041 2.02353 A4 2.12564 0.00013 -0.00008 0.00139 0.00132 2.12696 A5 2.12720 -0.00008 -0.00013 0.00046 0.00033 2.12753 A6 2.03034 -0.00005 0.00021 -0.00185 -0.00164 2.02870 A7 1.96222 0.00087 0.00028 0.00191 0.00219 1.96441 A8 1.91452 -0.00012 0.00002 0.00147 0.00149 1.91601 A9 1.91039 -0.00032 -0.00020 -0.00147 -0.00167 1.90872 A10 1.89105 -0.00027 -0.00005 0.00003 -0.00002 1.89103 A11 1.90251 -0.00042 0.00018 -0.00497 -0.00479 1.89772 A12 1.88133 0.00025 -0.00025 0.00309 0.00284 1.88417 A13 1.95973 0.00094 0.00030 0.00204 0.00234 1.96207 A14 1.90138 -0.00042 0.00015 -0.00477 -0.00462 1.89676 A15 1.89292 -0.00031 -0.00002 -0.00036 -0.00038 1.89254 A16 1.91065 -0.00037 -0.00020 -0.00191 -0.00210 1.90855 A17 1.91668 -0.00013 0.00002 0.00145 0.00147 1.91815 A18 1.88072 0.00028 -0.00028 0.00360 0.00332 1.88405 A19 2.17072 0.00004 0.00002 0.00010 0.00012 2.17084 A20 2.02710 -0.00002 0.00022 -0.00170 -0.00148 2.02562 A21 2.08531 -0.00002 -0.00024 0.00163 0.00138 2.08670 A22 2.12614 0.00012 -0.00008 0.00134 0.00126 2.12740 A23 2.12673 -0.00007 -0.00014 0.00059 0.00045 2.12718 A24 2.03030 -0.00005 0.00022 -0.00192 -0.00170 2.02859 D1 -3.13626 0.00007 0.00006 0.00161 0.00167 -3.13459 D2 0.00906 0.00002 0.00001 0.00025 0.00025 0.00931 D3 0.00112 0.00009 0.00005 0.00310 0.00315 0.00427 D4 -3.13675 0.00004 0.00000 0.00173 0.00173 -3.13502 D5 2.00713 -0.00030 0.00065 -0.03552 -0.03488 1.97226 D6 -2.17071 -0.00015 0.00078 -0.03320 -0.03242 -2.20313 D7 -0.10987 -0.00012 0.00037 -0.02945 -0.02908 -0.13896 D8 -1.13038 -0.00032 0.00066 -0.03697 -0.03631 -1.16669 D9 0.97496 -0.00017 0.00079 -0.03464 -0.03385 0.94111 D10 3.03580 -0.00014 0.00038 -0.03090 -0.03051 3.00528 D11 1.10735 0.00028 0.00180 0.00881 0.01061 1.11796 D12 -3.05642 0.00014 0.00186 0.00444 0.00630 -3.05012 D13 -1.01385 0.00006 0.00160 0.00592 0.00752 -1.00634 D14 -1.01145 0.00007 0.00163 0.00572 0.00734 -1.00411 D15 1.10797 -0.00008 0.00168 0.00135 0.00303 1.11100 D16 -3.13265 -0.00015 0.00142 0.00282 0.00425 -3.12841 D17 -3.05433 0.00016 0.00186 0.00475 0.00660 -3.04773 D18 -0.93491 0.00001 0.00191 0.00038 0.00229 -0.93262 D19 1.10765 -0.00006 0.00165 0.00186 0.00351 1.11116 D20 1.88479 -0.00008 -0.00061 0.00409 0.00347 1.88826 D21 -1.24625 -0.00011 -0.00053 0.00178 0.00125 -1.24500 D22 -0.22931 0.00009 -0.00087 0.01010 0.00923 -0.22008 D23 2.92283 0.00006 -0.00079 0.00780 0.00701 2.92984 D24 -2.29084 0.00006 -0.00043 0.00599 0.00556 -2.28527 D25 0.86130 0.00003 -0.00034 0.00368 0.00334 0.86464 D26 -3.12568 -0.00002 0.00005 -0.00151 -0.00146 -3.12714 D27 0.02163 -0.00011 0.00003 -0.00437 -0.00434 0.01729 D28 0.00504 0.00001 -0.00003 0.00084 0.00082 0.00585 D29 -3.13084 -0.00008 -0.00005 -0.00201 -0.00206 -3.13290 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.055732 0.001800 NO RMS Displacement 0.018924 0.001200 NO Predicted change in Energy=-3.841849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503395 -3.967219 -2.399489 2 6 0 0.444237 -4.860747 -2.593229 3 6 0 -1.440807 -3.957820 -1.215957 4 6 0 -1.209896 -2.735834 -0.281766 5 6 0 -1.508211 -1.422855 -0.966391 6 6 0 -2.553775 -0.667145 -0.702133 7 1 0 -0.641533 -3.176403 -3.115418 8 1 0 1.092195 -4.823392 -3.448424 9 1 0 0.611361 -5.669669 -1.905417 10 1 0 -2.469422 -3.933714 -1.562212 11 1 0 -1.302870 -4.866887 -0.640800 12 1 0 -1.846956 -2.839612 0.589599 13 1 0 -0.178092 -2.751079 0.054562 14 1 0 -0.806774 -1.113228 -1.720757 15 1 0 -2.734015 0.254054 -1.223208 16 1 0 -3.273609 -0.936606 0.049344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316790 0.000000 3 C 1.509827 2.503107 0.000000 4 C 2.549549 3.548840 1.555404 0.000000 5 C 3.088237 4.275249 2.548112 1.510502 0.000000 6 C 4.239759 5.490957 3.511588 2.502437 1.316865 7 H 1.075652 2.070892 2.203952 2.923477 2.905922 8 H 2.092655 1.073594 3.485573 4.436805 4.948358 9 H 2.094069 1.074881 2.759923 3.815836 4.838366 10 H 2.137151 3.226731 1.085597 2.158903 2.753786 11 H 2.131091 2.619999 1.084544 2.163085 3.465477 12 H 3.465732 4.411910 2.162263 1.084386 2.131444 13 H 2.758112 3.442207 2.159836 1.085343 2.139098 14 H 2.949234 4.046003 2.957791 2.205913 1.075617 15 H 4.917158 6.175713 4.405941 3.485496 2.092982 16 H 4.780740 6.017013 3.753383 2.757856 2.093988 6 7 8 9 10 6 C 0.000000 7 H 3.972026 0.000000 8 H 6.173296 2.414389 0.000000 9 H 6.040796 3.041418 1.824351 0.000000 10 H 3.378953 2.515382 4.127279 3.552823 0.000000 11 H 4.382506 3.069013 3.690661 2.430636 1.755180 12 H 2.624457 3.910707 5.373976 4.503071 2.492953 13 H 3.249498 3.231788 4.263685 3.603182 3.043481 14 H 2.070892 2.495812 4.511788 4.775601 3.277908 15 H 1.073598 4.441506 6.735868 6.837210 4.209790 16 H 1.074936 4.686175 6.811881 6.427750 3.496639 11 12 13 14 15 11 H 0.000000 12 H 2.433056 0.000000 13 H 2.495055 1.754769 0.000000 14 H 3.937306 3.065963 2.495908 0.000000 15 H 5.348964 3.693766 4.146838 2.414803 0.000000 16 H 4.450531 2.438985 3.588115 3.041337 1.824341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.510637 -0.444393 -0.269615 2 6 0 -2.749290 -0.357814 0.168766 3 6 0 -0.595584 0.736891 -0.486000 4 6 0 0.605855 0.749610 0.501757 5 6 0 1.522976 -0.434953 0.308582 6 6 0 2.728048 -0.364348 -0.217678 7 1 0 -1.093808 -1.409989 -0.495238 8 1 0 -3.361443 -1.227841 0.313421 9 1 0 -3.205187 0.587745 0.399949 10 1 0 -0.205142 0.718464 -1.498787 11 1 0 -1.158627 1.655419 -0.361405 12 1 0 1.166653 1.665991 0.354638 13 1 0 0.217044 0.754461 1.515055 14 1 0 1.136782 -1.387956 0.624163 15 1 0 3.341835 -1.235443 -0.348336 16 1 0 3.153686 0.569196 -0.538328 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0548399 1.6453170 1.5426338 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 216.2910591175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691505003 A.U. after 10 cycles Convg = 0.7716D-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 0.000051831 -0.000318993 -0.000047048 2 6 -0.000044086 0.000441212 0.000161771 3 6 0.000397715 -0.000086179 0.000037365 4 6 -0.000221229 0.000152924 -0.000240132 5 6 -0.000270603 0.000134636 0.000325555 6 6 0.000295871 -0.000204393 -0.000207131 7 1 0.000037737 -0.000101011 -0.000169904 8 1 -0.000079855 0.000081852 0.000082366 9 1 -0.000154233 0.000086283 -0.000040618 10 1 0.000129608 0.000196309 0.000144326 11 1 -0.000174386 -0.000152863 -0.000008325 12 1 -0.000007475 -0.000061150 0.000180716 13 1 -0.000129818 -0.000072918 -0.000090815 14 1 -0.000097660 0.000063446 -0.000121260 15 1 0.000109505 -0.000107226 0.000022769 16 1 0.000157079 -0.000051929 -0.000029637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441212 RMS 0.000168735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000698150 RMS 0.000156483 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.17D+00 RLast= 8.52D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00270 0.00364 0.00662 0.01574 0.01610 Eigenvalues --- 0.02860 0.02873 0.02876 0.02896 0.04130 Eigenvalues --- 0.04627 0.05426 0.05466 0.08917 0.09263 Eigenvalues --- 0.12792 0.13055 0.15957 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16450 0.21919 0.21998 Eigenvalues --- 0.22021 0.24452 0.29970 0.31480 0.31791 Eigenvalues --- 0.31888 0.31985 0.32057 0.32690 0.33328 Eigenvalues --- 0.33564 0.33566 0.33644 0.34136 0.37066 Eigenvalues --- 0.57042 0.658991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.71109800D-05. Quartic linear search produced a step of 0.23343. Iteration 1 RMS(Cart)= 0.02127065 RMS(Int)= 0.00020200 Iteration 2 RMS(Cart)= 0.00032120 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48837 -0.00064 -0.00012 -0.00086 -0.00098 2.48739 R2 2.85316 -0.00011 0.00034 -0.00016 0.00017 2.85333 R3 2.03269 0.00003 0.00002 0.00031 0.00033 2.03302 R4 2.02880 -0.00011 0.00039 -0.00005 0.00034 2.02914 R5 2.03123 -0.00011 0.00028 -0.00003 0.00025 2.03148 R6 2.93929 -0.00024 0.00166 0.00066 0.00232 2.94161 R7 2.05148 -0.00016 0.00012 -0.00059 -0.00047 2.05101 R8 2.04949 0.00010 0.00015 0.00034 0.00049 2.04998 R9 2.85443 -0.00018 0.00020 -0.00057 -0.00037 2.85406 R10 2.04919 0.00016 0.00014 0.00050 0.00065 2.04984 R11 2.05100 -0.00015 0.00016 -0.00047 -0.00031 2.05069 R12 2.48851 -0.00070 -0.00015 -0.00096 -0.00110 2.48741 R13 2.03262 0.00004 0.00005 0.00032 0.00037 2.03299 R14 2.02881 -0.00012 0.00039 -0.00007 0.00032 2.02913 R15 2.03134 -0.00011 0.00026 -0.00005 0.00021 2.03155 A1 2.17289 -0.00011 -0.00019 -0.00084 -0.00103 2.17186 A2 2.08676 -0.00011 0.00029 -0.00003 0.00025 2.08701 A3 2.02353 0.00021 -0.00010 0.00085 0.00075 2.02428 A4 2.12696 -0.00002 0.00031 0.00026 0.00057 2.12752 A5 2.12753 -0.00011 0.00008 -0.00039 -0.00032 2.12721 A6 2.02870 0.00013 -0.00038 0.00013 -0.00025 2.02845 A7 1.96441 -0.00028 0.00051 -0.00220 -0.00169 1.96272 A8 1.91601 0.00014 0.00035 0.00047 0.00081 1.91682 A9 1.90872 0.00013 -0.00039 0.00232 0.00193 1.91065 A10 1.89103 -0.00006 0.00000 -0.00172 -0.00172 1.88931 A11 1.89772 0.00013 -0.00112 0.00021 -0.00091 1.89681 A12 1.88417 -0.00005 0.00066 0.00101 0.00167 1.88584 A13 1.96207 -0.00010 0.00055 -0.00114 -0.00060 1.96147 A14 1.89676 0.00009 -0.00108 0.00047 -0.00060 1.89615 A15 1.89254 -0.00010 -0.00009 -0.00231 -0.00240 1.89014 A16 1.90855 0.00009 -0.00049 0.00250 0.00201 1.91056 A17 1.91815 0.00005 0.00034 -0.00053 -0.00019 1.91796 A18 1.88405 -0.00003 0.00078 0.00107 0.00184 1.88589 A19 2.17084 0.00001 0.00003 0.00002 0.00005 2.17089 A20 2.02562 0.00012 -0.00035 0.00002 -0.00033 2.02529 A21 2.08670 -0.00013 0.00032 -0.00006 0.00026 2.08696 A22 2.12740 -0.00005 0.00029 0.00008 0.00037 2.12778 A23 2.12718 -0.00010 0.00011 -0.00024 -0.00014 2.12705 A24 2.02859 0.00014 -0.00040 0.00016 -0.00024 2.02835 D1 -3.13459 0.00007 0.00039 0.00461 0.00500 -3.12959 D2 0.00931 0.00010 0.00006 0.00584 0.00590 0.01521 D3 0.00427 -0.00001 0.00074 -0.00150 -0.00076 0.00350 D4 -3.13502 0.00002 0.00040 -0.00026 0.00014 -3.13488 D5 1.97226 -0.00007 -0.00814 -0.02867 -0.03681 1.93544 D6 -2.20313 -0.00023 -0.00757 -0.03199 -0.03956 -2.24269 D7 -0.13896 -0.00014 -0.00679 -0.02910 -0.03589 -0.17485 D8 -1.16669 0.00001 -0.00848 -0.02276 -0.03124 -1.19793 D9 0.94111 -0.00015 -0.00790 -0.02608 -0.03398 0.90713 D10 3.00528 -0.00006 -0.00712 -0.02319 -0.03031 2.97497 D11 1.11796 -0.00010 0.00248 -0.00981 -0.00733 1.11063 D12 -3.05012 0.00001 0.00147 -0.00707 -0.00560 -3.05572 D13 -1.00634 -0.00003 0.00175 -0.00681 -0.00506 -1.01140 D14 -1.00411 -0.00006 0.00171 -0.00779 -0.00608 -1.01019 D15 1.11100 0.00005 0.00071 -0.00506 -0.00435 1.10665 D16 -3.12841 0.00001 0.00099 -0.00480 -0.00381 -3.13221 D17 -3.04773 -0.00004 0.00154 -0.00816 -0.00662 -3.05434 D18 -0.93262 0.00008 0.00054 -0.00542 -0.00489 -0.93751 D19 1.11116 0.00003 0.00082 -0.00516 -0.00435 1.10682 D20 1.88826 0.00010 0.00081 0.00947 0.01028 1.89855 D21 -1.24500 0.00014 0.00029 0.01219 0.01248 -1.23252 D22 -0.22008 -0.00001 0.00215 0.00790 0.01005 -0.21003 D23 2.92984 0.00004 0.00164 0.01062 0.01225 2.94209 D24 -2.28527 -0.00006 0.00130 0.00541 0.00671 -2.27857 D25 0.86464 -0.00002 0.00078 0.00813 0.00891 0.87355 D26 -3.12714 0.00000 -0.00034 0.00052 0.00017 -3.12697 D27 0.01729 0.00005 -0.00101 0.00238 0.00137 0.01866 D28 0.00585 -0.00004 0.00019 -0.00229 -0.00210 0.00375 D29 -3.13290 0.00001 -0.00048 -0.00043 -0.00091 -3.13381 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.066157 0.001800 NO RMS Displacement 0.021320 0.001200 NO Predicted change in Energy=-1.504085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517876 -3.971949 -2.406177 2 6 0 0.453500 -4.842234 -2.583946 3 6 0 -1.451773 -3.965199 -1.219735 4 6 0 -1.215352 -2.743968 -0.283893 5 6 0 -1.504995 -1.429634 -0.969209 6 6 0 -2.540386 -0.662968 -0.699424 7 1 0 -0.676542 -3.196962 -3.135301 8 1 0 1.101451 -4.802465 -3.439263 9 1 0 0.641121 -5.634840 -1.882360 10 1 0 -2.481393 -3.936905 -1.561881 11 1 0 -1.313317 -4.874994 -0.645363 12 1 0 -1.853764 -2.845891 0.587128 13 1 0 -0.183399 -2.766173 0.051060 14 1 0 -0.806616 -1.130095 -1.730731 15 1 0 -2.715258 0.259037 -1.221252 16 1 0 -3.256963 -0.922913 0.058650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316271 0.000000 3 C 1.509919 2.502065 0.000000 4 C 2.549216 3.532427 1.556632 0.000000 5 C 3.082636 4.253107 2.548467 1.510306 0.000000 6 C 4.237087 5.475495 3.515754 2.501787 1.316281 7 H 1.075826 2.070726 2.204669 2.937013 2.915774 8 H 2.092664 1.073772 3.485150 4.422821 4.926532 9 H 2.093529 1.075011 2.758076 3.789293 4.808682 10 H 2.137630 3.236948 1.085348 2.158521 2.755181 11 H 2.132764 2.623132 1.084804 2.163685 3.465851 12 H 3.465902 4.400519 2.163146 1.084728 2.132981 13 H 2.757495 3.414517 2.159018 1.085179 2.138668 14 H 2.935257 4.011963 2.952145 2.205672 1.075813 15 H 4.912614 6.157997 4.409146 3.485168 2.092815 16 H 4.782739 6.009320 3.761447 2.757127 2.093478 6 7 8 9 10 6 C 0.000000 7 H 3.978509 0.000000 8 H 6.156714 2.414806 0.000000 9 H 6.020036 3.041273 1.824471 0.000000 10 H 3.386144 2.506123 4.136487 3.568723 0.000000 11 H 4.387457 3.069375 3.693540 2.434616 1.756251 12 H 2.625227 3.919895 5.364075 4.483421 2.490476 13 H 3.246858 3.252947 4.240245 3.556290 3.041869 14 H 2.070691 2.502334 4.477287 4.734096 3.272854 15 H 1.073768 4.445658 6.716073 6.814700 4.216237 16 H 1.075048 4.693740 6.803094 6.415983 3.508814 11 12 13 14 15 11 H 0.000000 12 H 2.434826 0.000000 13 H 2.491756 1.756088 0.000000 14 H 3.931798 3.068052 2.497984 0.000000 15 H 5.353071 3.694995 4.144995 2.414989 0.000000 16 H 4.460083 2.438463 3.583917 3.041218 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.509708 -0.441238 -0.288062 2 6 0 -2.735515 -0.363996 0.185224 3 6 0 -0.597235 0.744190 -0.493017 4 6 0 0.601813 0.750198 0.499631 5 6 0 1.515273 -0.436757 0.305332 6 6 0 2.725946 -0.367085 -0.206540 7 1 0 -1.100489 -1.401560 -0.548298 8 1 0 -3.345903 -1.236328 0.324689 9 1 0 -3.183186 0.576458 0.451283 10 1 0 -0.201726 0.733882 -1.503684 11 1 0 -1.161235 1.661561 -0.362118 12 1 0 1.164690 1.666558 0.357899 13 1 0 0.207213 0.750841 1.510524 14 1 0 1.119879 -1.391148 0.605623 15 1 0 3.337295 -1.239829 -0.339017 16 1 0 3.160020 0.567695 -0.512308 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9622258 1.6530351 1.5493161 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 216.3879230843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691523546 A.U. after 10 cycles Convg = 0.5551D-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 -0.000198809 0.000208592 0.000220894 2 6 0.000461987 -0.000225623 -0.000112817 3 6 0.000229632 0.000496852 0.000312803 4 6 -0.000185918 -0.000389325 -0.000594350 5 6 0.000144458 -0.000367870 0.000036213 6 6 -0.000357283 0.000399946 0.000058602 7 1 0.000017006 -0.000185063 -0.000024915 8 1 -0.000194353 0.000068751 0.000158540 9 1 -0.000122206 0.000149093 -0.000078705 10 1 0.000038831 -0.000093501 0.000092981 11 1 -0.000173237 0.000004765 -0.000245192 12 1 0.000216012 0.000141816 0.000015276 13 1 -0.000077264 0.000017702 0.000131698 14 1 -0.000104800 0.000032253 0.000084855 15 1 0.000127920 -0.000226535 0.000054035 16 1 0.000178023 -0.000031852 -0.000109917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594350 RMS 0.000217692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536017 RMS 0.000119649 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.23D+00 RLast= 9.09D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00189 0.00327 0.00662 0.01574 0.01652 Eigenvalues --- 0.02858 0.02874 0.02878 0.02896 0.04141 Eigenvalues --- 0.04685 0.05474 0.05624 0.09241 0.09614 Eigenvalues --- 0.12784 0.13095 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16327 0.21891 0.22000 Eigenvalues --- 0.22137 0.24541 0.30573 0.31473 0.31947 Eigenvalues --- 0.32012 0.32058 0.32327 0.32817 0.33329 Eigenvalues --- 0.33564 0.33601 0.33648 0.34715 0.39897 Eigenvalues --- 0.57043 0.664171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.80385589D-06. Quartic linear search produced a step of 0.29918. Iteration 1 RMS(Cart)= 0.01279106 RMS(Int)= 0.00007667 Iteration 2 RMS(Cart)= 0.00011505 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48739 0.00012 -0.00029 0.00050 0.00021 2.48760 R2 2.85333 -0.00015 0.00005 -0.00036 -0.00031 2.85302 R3 2.03302 -0.00012 0.00010 -0.00037 -0.00027 2.03275 R4 2.02914 -0.00024 0.00010 -0.00059 -0.00049 2.02865 R5 2.03148 -0.00018 0.00007 -0.00040 -0.00033 2.03115 R6 2.94161 -0.00054 0.00069 -0.00117 -0.00047 2.94113 R7 2.05101 -0.00007 -0.00014 -0.00013 -0.00027 2.05074 R8 2.04998 -0.00016 0.00015 -0.00057 -0.00042 2.04956 R9 2.85406 -0.00022 -0.00011 -0.00071 -0.00082 2.85325 R10 2.04984 -0.00013 0.00019 -0.00050 -0.00030 2.04954 R11 2.05069 -0.00003 -0.00009 0.00003 -0.00006 2.05063 R12 2.48741 0.00012 -0.00033 0.00052 0.00019 2.48760 R13 2.03299 -0.00012 0.00011 -0.00036 -0.00025 2.03274 R14 2.02913 -0.00024 0.00010 -0.00058 -0.00048 2.02864 R15 2.03155 -0.00019 0.00006 -0.00044 -0.00037 2.03117 A1 2.17186 0.00004 -0.00031 0.00014 -0.00017 2.17169 A2 2.08701 -0.00011 0.00008 -0.00039 -0.00031 2.08670 A3 2.02428 0.00007 0.00022 0.00026 0.00048 2.02477 A4 2.12752 -0.00007 0.00017 -0.00028 -0.00011 2.12742 A5 2.12721 -0.00006 -0.00010 -0.00026 -0.00036 2.12685 A6 2.02845 0.00013 -0.00007 0.00054 0.00046 2.02891 A7 1.96272 -0.00019 -0.00050 -0.00061 -0.00112 1.96160 A8 1.91682 0.00010 0.00024 0.00092 0.00116 1.91799 A9 1.91065 -0.00003 0.00058 -0.00084 -0.00026 1.91039 A10 1.88931 0.00007 -0.00052 0.00095 0.00044 1.88974 A11 1.89681 0.00019 -0.00027 0.00082 0.00054 1.89735 A12 1.88584 -0.00013 0.00050 -0.00126 -0.00076 1.88507 A13 1.96147 -0.00006 -0.00018 0.00006 -0.00012 1.96135 A14 1.89615 0.00018 -0.00018 0.00121 0.00103 1.89718 A15 1.89014 0.00003 -0.00072 0.00057 -0.00015 1.88999 A16 1.91056 -0.00006 0.00060 -0.00080 -0.00020 1.91036 A17 1.91796 0.00003 -0.00006 0.00023 0.00018 1.91814 A18 1.88589 -0.00011 0.00055 -0.00131 -0.00076 1.88513 A19 2.17089 0.00010 0.00001 0.00054 0.00055 2.17144 A20 2.02529 0.00002 -0.00010 -0.00018 -0.00028 2.02500 A21 2.08696 -0.00012 0.00008 -0.00033 -0.00025 2.08671 A22 2.12778 -0.00008 0.00011 -0.00040 -0.00029 2.12749 A23 2.12705 -0.00006 -0.00004 -0.00018 -0.00022 2.12683 A24 2.02835 0.00014 -0.00007 0.00058 0.00051 2.02886 D1 -3.12959 -0.00001 0.00150 -0.00081 0.00068 -3.12891 D2 0.01521 0.00002 0.00177 0.00004 0.00180 0.01701 D3 0.00350 0.00001 -0.00023 0.00093 0.00070 0.00420 D4 -3.13488 0.00003 0.00004 0.00178 0.00182 -3.13306 D5 1.93544 -0.00002 -0.01101 -0.01176 -0.02277 1.91267 D6 -2.24269 0.00000 -0.01184 -0.01032 -0.02215 -2.26484 D7 -0.17485 -0.00011 -0.01074 -0.01181 -0.02254 -0.19739 D8 -1.19793 -0.00003 -0.00935 -0.01344 -0.02278 -1.22071 D9 0.90713 -0.00001 -0.01017 -0.01200 -0.02217 0.88496 D10 2.97497 -0.00013 -0.00907 -0.01349 -0.02256 2.95242 D11 1.11063 0.00004 -0.00219 0.00295 0.00076 1.11139 D12 -3.05572 0.00004 -0.00168 0.00281 0.00113 -3.05459 D13 -1.01140 0.00002 -0.00151 0.00222 0.00071 -1.01069 D14 -1.01019 -0.00001 -0.00182 0.00153 -0.00029 -1.01048 D15 1.10665 -0.00001 -0.00130 0.00139 0.00009 1.10674 D16 -3.13221 -0.00003 -0.00114 0.00080 -0.00034 -3.13255 D17 -3.05434 0.00001 -0.00198 0.00206 0.00008 -3.05427 D18 -0.93751 0.00001 -0.00146 0.00192 0.00045 -0.93705 D19 1.10682 -0.00001 -0.00130 0.00133 0.00003 1.10685 D20 1.89855 0.00006 0.00308 0.00389 0.00697 1.90551 D21 -1.23252 0.00004 0.00373 0.00158 0.00532 -1.22720 D22 -0.21003 -0.00008 0.00301 0.00287 0.00588 -0.20415 D23 2.94209 -0.00010 0.00367 0.00057 0.00423 2.94632 D24 -2.27857 0.00008 0.00201 0.00482 0.00683 -2.27174 D25 0.87355 0.00006 0.00267 0.00251 0.00518 0.87873 D26 -3.12697 -0.00001 0.00005 -0.00105 -0.00100 -3.12797 D27 0.01866 -0.00001 0.00041 -0.00152 -0.00111 0.01755 D28 0.00375 0.00002 -0.00063 0.00134 0.00071 0.00445 D29 -3.13381 0.00002 -0.00027 0.00087 0.00060 -3.13322 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.038675 0.001800 NO RMS Displacement 0.012796 0.001200 NO Predicted change in Energy=-4.924625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524696 -3.975477 -2.410087 2 6 0 0.460033 -4.833017 -2.576792 3 6 0 -1.458518 -3.968105 -1.223799 4 6 0 -1.217898 -2.748420 -0.287427 5 6 0 -1.504887 -1.433267 -0.971332 6 6 0 -2.533771 -0.659994 -0.695091 7 1 0 -0.694871 -3.212626 -3.149138 8 1 0 1.107581 -4.793779 -3.432113 9 1 0 0.658365 -5.614374 -1.865862 10 1 0 -2.488330 -3.937442 -1.564706 11 1 0 -1.321984 -4.878839 -0.650878 12 1 0 -1.854791 -2.848596 0.584707 13 1 0 -0.185639 -2.773716 0.046261 14 1 0 -0.809366 -1.137740 -1.736840 15 1 0 -2.705857 0.262746 -1.216018 16 1 0 -3.246933 -0.915506 0.067416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316380 0.000000 3 C 1.509754 2.501899 0.000000 4 C 2.547917 3.521674 1.556381 0.000000 5 C 3.081172 4.242253 2.547802 1.509873 0.000000 6 C 4.239106 5.469715 3.518423 2.501845 1.316382 7 H 1.075684 2.070519 2.204730 2.945918 2.926616 8 H 2.092483 1.073514 3.484717 4.413660 4.916653 9 H 2.093275 1.074838 2.757470 3.771672 4.791816 10 H 2.138217 3.243334 1.085205 2.158521 2.755021 11 H 2.132263 2.624277 1.084581 2.163704 3.465272 12 H 3.465227 4.392199 2.163568 1.084567 2.132334 13 H 2.755509 3.396766 2.158666 1.085149 2.138391 14 H 2.930366 3.996494 2.948826 2.204991 1.075680 15 H 4.913837 6.151534 4.410898 3.484741 2.092525 16 H 4.786649 6.006690 3.766168 2.757257 2.093274 6 7 8 9 10 6 C 0.000000 7 H 3.989966 0.000000 8 H 6.151334 2.414323 0.000000 9 H 6.008853 3.040796 1.824367 0.000000 10 H 3.391159 2.500455 4.141388 3.578335 0.000000 11 H 4.389651 3.067709 3.693953 2.437002 1.755470 12 H 2.624667 3.926771 5.356699 4.468866 2.491372 13 H 3.245173 3.265354 4.225181 3.526740 3.041687 14 H 2.070520 2.512538 4.462651 4.712869 3.269079 15 H 1.073512 4.456370 6.709831 6.803002 4.220247 16 H 1.074850 4.704891 6.800698 6.408453 3.517300 11 12 13 14 15 11 H 0.000000 12 H 2.435660 0.000000 13 H 2.491751 1.755449 0.000000 14 H 3.929111 3.067494 2.498981 0.000000 15 H 5.354473 3.694235 4.143061 2.414393 0.000000 16 H 4.464233 2.437722 3.581189 3.040799 1.824347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.510535 -0.439006 -0.298320 2 6 0 -2.728661 -0.365834 0.195310 3 6 0 -0.597533 0.746811 -0.497376 4 6 0 0.598423 0.748034 0.498620 5 6 0 1.511640 -0.438131 0.301745 6 6 0 2.726795 -0.366445 -0.199376 7 1 0 -1.109090 -1.396123 -0.580926 8 1 0 -3.339370 -1.238363 0.330072 9 1 0 -3.169088 0.571637 0.482450 10 1 0 -0.199573 0.741050 -1.506963 11 1 0 -1.161785 1.663498 -0.364635 12 1 0 1.162456 1.664508 0.363608 13 1 0 0.200737 0.744477 1.508265 14 1 0 1.112866 -1.394070 0.592000 15 1 0 3.337609 -1.239059 -0.333086 16 1 0 3.164475 0.569875 -0.494405 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9348201 1.6558011 1.5523862 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 216.4447555327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691529190 A.U. after 10 cycles Convg = 0.3470D-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 -0.000139698 0.000001116 -0.000036166 2 6 0.000118454 -0.000100543 -0.000042767 3 6 0.000208097 0.000435669 0.000374954 4 6 -0.000217555 -0.000406541 -0.000410409 5 6 0.000117926 -0.000042715 0.000069242 6 6 -0.000129225 0.000110129 0.000016987 7 1 0.000064267 0.000000532 -0.000016937 8 1 -0.000052294 0.000066781 0.000036675 9 1 -0.000039343 0.000050625 0.000008266 10 1 0.000022069 -0.000060848 -0.000008331 11 1 -0.000082047 -0.000065951 -0.000056556 12 1 0.000072362 0.000051934 0.000082563 13 1 -0.000014758 0.000034512 0.000056535 14 1 -0.000048569 0.000023140 -0.000036977 15 1 0.000064115 -0.000063844 -0.000017104 16 1 0.000056200 -0.000033997 -0.000019975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435669 RMS 0.000138719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427846 RMS 0.000065289 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.15D+00 RLast= 5.71D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00179 0.00326 0.00668 0.01573 0.01722 Eigenvalues --- 0.02858 0.02874 0.02889 0.02917 0.04144 Eigenvalues --- 0.04807 0.05399 0.05474 0.09238 0.09260 Eigenvalues --- 0.12781 0.12974 0.15668 0.15983 0.16000 Eigenvalues --- 0.16000 0.16005 0.16106 0.21879 0.22003 Eigenvalues --- 0.22108 0.24609 0.30751 0.31441 0.31802 Eigenvalues --- 0.31959 0.32048 0.32443 0.32657 0.33329 Eigenvalues --- 0.33564 0.33611 0.33651 0.34661 0.36744 Eigenvalues --- 0.57043 0.695011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66368711D-06. Quartic linear search produced a step of 0.17320. Iteration 1 RMS(Cart)= 0.00290443 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48760 0.00001 0.00004 -0.00001 0.00003 2.48762 R2 2.85302 0.00001 -0.00005 0.00013 0.00007 2.85310 R3 2.03275 0.00000 -0.00005 0.00004 0.00000 2.03275 R4 2.02865 -0.00006 -0.00008 -0.00004 -0.00013 2.02852 R5 2.03115 -0.00004 -0.00006 -0.00002 -0.00008 2.03107 R6 2.94113 -0.00043 -0.00008 -0.00129 -0.00137 2.93976 R7 2.05074 -0.00002 -0.00005 0.00003 -0.00002 2.05072 R8 2.04956 0.00002 -0.00007 0.00015 0.00008 2.04964 R9 2.85325 -0.00002 -0.00014 0.00002 -0.00012 2.85313 R10 2.04954 0.00002 -0.00005 0.00016 0.00010 2.04964 R11 2.05063 0.00000 -0.00001 0.00010 0.00009 2.05072 R12 2.48760 0.00001 0.00003 -0.00001 0.00002 2.48762 R13 2.03274 0.00000 -0.00004 0.00005 0.00001 2.03275 R14 2.02864 -0.00006 -0.00008 -0.00004 -0.00012 2.02852 R15 2.03117 -0.00004 -0.00006 -0.00004 -0.00010 2.03107 A1 2.17169 0.00000 -0.00003 -0.00001 -0.00004 2.17165 A2 2.08670 -0.00006 -0.00005 -0.00038 -0.00043 2.08627 A3 2.02477 0.00006 0.00008 0.00038 0.00046 2.02523 A4 2.12742 -0.00006 -0.00002 -0.00033 -0.00035 2.12707 A5 2.12685 -0.00002 -0.00006 -0.00014 -0.00020 2.12664 A6 2.02891 0.00008 0.00008 0.00048 0.00056 2.02947 A7 1.96160 -0.00007 -0.00019 0.00006 -0.00013 1.96147 A8 1.91799 -0.00001 0.00020 -0.00050 -0.00030 1.91769 A9 1.91039 0.00001 -0.00005 0.00006 0.00001 1.91040 A10 1.88974 0.00005 0.00008 0.00024 0.00031 1.89005 A11 1.89735 0.00009 0.00009 0.00078 0.00088 1.89823 A12 1.88507 -0.00006 -0.00013 -0.00066 -0.00079 1.88428 A13 1.96135 -0.00005 -0.00002 0.00010 0.00008 1.96143 A14 1.89718 0.00010 0.00018 0.00088 0.00106 1.89824 A15 1.88999 0.00003 -0.00003 0.00013 0.00010 1.89010 A16 1.91036 0.00000 -0.00004 0.00003 0.00000 1.91035 A17 1.91814 -0.00001 0.00003 -0.00045 -0.00042 1.91772 A18 1.88513 -0.00006 -0.00013 -0.00071 -0.00084 1.88429 A19 2.17144 0.00002 0.00010 0.00008 0.00018 2.17162 A20 2.02500 0.00004 -0.00005 0.00028 0.00023 2.02524 A21 2.08671 -0.00006 -0.00004 -0.00037 -0.00042 2.08629 A22 2.12749 -0.00006 -0.00005 -0.00036 -0.00041 2.12708 A23 2.12683 -0.00002 -0.00004 -0.00015 -0.00019 2.12664 A24 2.02886 0.00008 0.00009 0.00051 0.00060 2.02946 D1 -3.12891 0.00004 0.00012 0.00193 0.00205 -3.12686 D2 0.01701 0.00001 0.00031 0.00053 0.00084 0.01786 D3 0.00420 0.00001 0.00012 -0.00008 0.00004 0.00424 D4 -3.13306 -0.00003 0.00032 -0.00148 -0.00117 -3.13423 D5 1.91267 0.00000 -0.00394 -0.00079 -0.00473 1.90794 D6 -2.26484 0.00001 -0.00384 -0.00080 -0.00463 -2.26948 D7 -0.19739 -0.00007 -0.00390 -0.00186 -0.00577 -0.20316 D8 -1.22071 0.00004 -0.00395 0.00116 -0.00279 -1.22349 D9 0.88496 0.00004 -0.00384 0.00116 -0.00268 0.88228 D10 2.95242 -0.00004 -0.00391 0.00009 -0.00382 2.94860 D11 1.11139 -0.00004 0.00013 -0.00069 -0.00056 1.11083 D12 -3.05459 -0.00001 0.00020 0.00002 0.00022 -3.05437 D13 -1.01069 -0.00001 0.00012 -0.00027 -0.00015 -1.01084 D14 -1.01048 -0.00001 -0.00005 -0.00026 -0.00031 -1.01079 D15 1.10674 0.00002 0.00001 0.00045 0.00046 1.10720 D16 -3.13255 0.00002 -0.00006 0.00015 0.00010 -3.13245 D17 -3.05427 -0.00001 0.00001 -0.00003 -0.00002 -3.05429 D18 -0.93705 0.00002 0.00008 0.00068 0.00076 -0.93630 D19 1.10685 0.00001 0.00001 0.00038 0.00039 1.10723 D20 1.90551 0.00003 0.00121 0.00071 0.00192 1.90743 D21 -1.22720 0.00005 0.00092 0.00216 0.00308 -1.22412 D22 -0.20415 -0.00006 0.00102 -0.00049 0.00053 -0.20362 D23 2.94632 -0.00004 0.00073 0.00096 0.00169 2.94802 D24 -2.27174 0.00002 0.00118 0.00063 0.00181 -2.26993 D25 0.87873 0.00004 0.00090 0.00208 0.00298 0.88171 D26 -3.12797 0.00002 -0.00017 0.00099 0.00081 -3.12715 D27 0.01755 0.00001 -0.00019 0.00056 0.00037 0.01792 D28 0.00445 0.00000 0.00012 -0.00051 -0.00039 0.00406 D29 -3.13322 -0.00001 0.00010 -0.00093 -0.00083 -3.13405 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008535 0.001800 NO RMS Displacement 0.002905 0.001200 NO Predicted change in Energy=-9.563340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526544 -3.976144 -2.410774 2 6 0 0.461084 -4.830759 -2.575446 3 6 0 -1.460016 -3.968787 -1.224161 4 6 0 -1.218741 -2.749875 -0.288155 5 6 0 -1.504774 -1.434496 -0.971888 6 6 0 -2.531938 -0.659394 -0.694324 7 1 0 -0.698046 -3.214908 -3.151180 8 1 0 1.109147 -4.790195 -3.430230 9 1 0 0.661667 -5.609858 -1.862733 10 1 0 -2.489817 -3.937878 -1.565045 11 1 0 -1.324293 -4.880191 -0.652035 12 1 0 -1.854785 -2.849086 0.584777 13 1 0 -0.186376 -2.775555 0.045329 14 1 0 -0.810790 -1.140566 -1.739407 15 1 0 -2.703310 0.262973 -1.216015 16 1 0 -3.244032 -0.913438 0.069594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316394 0.000000 3 C 1.509793 2.501918 0.000000 4 C 2.547231 3.519033 1.555657 0.000000 5 C 3.080147 4.239175 2.547209 1.509810 0.000000 6 C 4.238943 5.467823 3.518782 2.501914 1.316393 7 H 1.075683 2.070272 2.205070 2.946912 2.927455 8 H 2.092237 1.073447 3.484545 4.410738 4.912917 9 H 2.093136 1.074797 2.757250 3.767590 4.787559 10 H 2.138028 3.244374 1.085195 2.158109 2.754826 11 H 2.132338 2.624790 1.084622 2.163746 3.465212 12 H 3.465228 4.390590 2.163753 1.084622 2.132317 13 H 2.754918 3.392865 2.158139 1.085195 2.138070 14 H 2.927804 3.991761 2.947169 2.205092 1.075683 15 H 4.912828 6.148785 4.410628 3.484555 2.092245 16 H 4.787185 6.005791 3.767183 2.757225 2.093133 6 7 8 9 10 6 C 0.000000 7 H 3.991234 0.000000 8 H 6.148675 2.413576 0.000000 9 H 6.005947 3.040510 1.824591 0.000000 10 H 3.392401 2.499790 4.142211 3.579943 0.000000 11 H 4.390367 3.067747 3.694333 2.437671 1.754990 12 H 2.624765 3.928007 5.354725 4.465948 2.492081 13 H 3.244517 3.266880 4.220980 3.520391 3.041405 14 H 2.070284 2.511715 4.456999 4.707220 3.267184 15 H 1.073448 4.456636 6.706123 6.799372 4.220729 16 H 1.074797 4.706612 6.799131 6.406617 3.519676 11 12 13 14 15 11 H 0.000000 12 H 2.436496 0.000000 13 H 2.492120 1.754992 0.000000 14 H 3.928213 3.067702 2.499673 0.000000 15 H 5.354615 3.694288 4.142294 2.413606 0.000000 16 H 4.465565 2.437654 3.580130 3.040516 1.824587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.510387 -0.438408 -0.300655 2 6 0 -2.726846 -0.366554 0.197298 3 6 0 -0.597428 0.747778 -0.497995 4 6 0 0.597489 0.747848 0.498118 5 6 0 1.510455 -0.438368 0.300856 6 6 0 2.726695 -0.366591 -0.197639 7 1 0 -1.110102 -1.395037 -0.586532 8 1 0 -3.336574 -1.239668 0.332180 9 1 0 -3.165897 0.570156 0.488841 10 1 0 -0.199299 0.742997 -1.507509 11 1 0 -1.162091 1.664294 -0.365479 12 1 0 1.162182 1.664323 0.365455 13 1 0 0.199401 0.743213 1.507649 14 1 0 1.110404 -1.394903 0.587378 15 1 0 3.336557 -1.239661 -0.332205 16 1 0 3.165552 0.570057 -0.489673 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9267396 1.6569613 1.5533797 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 216.4723032736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.691530190 A.U. after 9 cycles Convg = 0.3908D-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 0.000027675 0.000056004 0.000005533 2 6 0.000062264 -0.000009363 0.000025333 3 6 -0.000009051 0.000125139 0.000114863 4 6 -0.000011914 -0.000146044 -0.000090683 5 6 0.000002796 -0.000017916 -0.000048549 6 6 -0.000052077 0.000016122 0.000004596 7 1 -0.000012456 -0.000006906 -0.000005563 8 1 -0.000030770 -0.000013730 -0.000008800 9 1 -0.000015047 -0.000003759 -0.000015695 10 1 -0.000007841 -0.000022807 -0.000004723 11 1 -0.000005612 -0.000001985 -0.000016216 12 1 0.000012024 0.000006982 -0.000000296 13 1 0.000000305 0.000013323 0.000019469 14 1 0.000006891 0.000002914 0.000006806 15 1 0.000018666 -0.000004510 0.000012518 16 1 0.000014147 0.000006538 0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146044 RMS 0.000040132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154474 RMS 0.000022715 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.05D+00 RLast= 1.23D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00174 0.00329 0.00666 0.01573 0.01890 Eigenvalues --- 0.02857 0.02875 0.02892 0.03195 0.04139 Eigenvalues --- 0.04933 0.05313 0.05471 0.08645 0.09245 Eigenvalues --- 0.12795 0.13021 0.15444 0.15983 0.16000 Eigenvalues --- 0.16000 0.16007 0.16230 0.21842 0.22012 Eigenvalues --- 0.22110 0.24337 0.26991 0.31451 0.31957 Eigenvalues --- 0.31994 0.32055 0.32493 0.32604 0.33329 Eigenvalues --- 0.33564 0.33614 0.33654 0.34214 0.36684 Eigenvalues --- 0.57043 0.688741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.24054623D-07. Quartic linear search produced a step of 0.04663. Iteration 1 RMS(Cart)= 0.00053419 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48762 0.00003 0.00000 0.00002 0.00002 2.48764 R2 2.85310 0.00002 0.00000 0.00008 0.00008 2.85318 R3 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R4 2.02852 -0.00001 -0.00001 -0.00003 -0.00004 2.02848 R5 2.03107 -0.00001 0.00000 -0.00003 -0.00004 2.03103 R6 2.93976 -0.00015 -0.00006 -0.00067 -0.00073 2.93903 R7 2.05072 0.00001 0.00000 0.00004 0.00004 2.05076 R8 2.04964 -0.00001 0.00000 0.00001 0.00001 2.04965 R9 2.85313 0.00002 -0.00001 0.00006 0.00006 2.85318 R10 2.04964 -0.00001 0.00000 0.00001 0.00002 2.04965 R11 2.05072 0.00001 0.00000 0.00004 0.00004 2.05076 R12 2.48762 0.00003 0.00000 0.00001 0.00001 2.48764 R13 2.03275 0.00000 0.00000 0.00001 0.00001 2.03275 R14 2.02852 -0.00001 -0.00001 -0.00003 -0.00004 2.02848 R15 2.03107 -0.00001 0.00000 -0.00003 -0.00004 2.03103 A1 2.17165 0.00000 0.00000 -0.00001 -0.00001 2.17164 A2 2.08627 0.00001 -0.00002 -0.00004 -0.00006 2.08621 A3 2.02523 0.00000 0.00002 0.00005 0.00007 2.02530 A4 2.12707 -0.00001 -0.00002 -0.00010 -0.00012 2.12695 A5 2.12664 0.00000 -0.00001 -0.00001 -0.00002 2.12662 A6 2.02947 0.00001 0.00003 0.00011 0.00014 2.02961 A7 1.96147 -0.00003 -0.00001 -0.00005 -0.00006 1.96141 A8 1.91769 0.00000 -0.00001 -0.00006 -0.00007 1.91761 A9 1.91040 0.00000 0.00000 -0.00009 -0.00009 1.91031 A10 1.89005 0.00002 0.00001 0.00018 0.00019 1.89025 A11 1.89823 0.00002 0.00004 0.00023 0.00027 1.89850 A12 1.88428 -0.00001 -0.00004 -0.00021 -0.00024 1.88404 A13 1.96143 -0.00002 0.00000 0.00000 0.00000 1.96143 A14 1.89824 0.00001 0.00005 0.00020 0.00025 1.89849 A15 1.89010 0.00002 0.00000 0.00015 0.00015 1.89025 A16 1.91035 0.00000 0.00000 -0.00004 -0.00004 1.91032 A17 1.91772 0.00000 -0.00002 -0.00010 -0.00012 1.91760 A18 1.88429 -0.00001 -0.00004 -0.00022 -0.00026 1.88403 A19 2.17162 0.00000 0.00001 0.00001 0.00001 2.17163 A20 2.02524 0.00000 0.00001 0.00005 0.00007 2.02530 A21 2.08629 0.00000 -0.00002 -0.00006 -0.00007 2.08621 A22 2.12708 -0.00001 -0.00002 -0.00011 -0.00013 2.12695 A23 2.12664 0.00000 -0.00001 -0.00002 -0.00002 2.12662 A24 2.02946 0.00001 0.00003 0.00013 0.00015 2.02961 D1 -3.12686 -0.00004 0.00010 -0.00137 -0.00127 -3.12813 D2 0.01786 0.00001 0.00004 0.00001 0.00005 0.01791 D3 0.00424 -0.00002 0.00000 -0.00034 -0.00034 0.00389 D4 -3.13423 0.00003 -0.00005 0.00104 0.00098 -3.13325 D5 1.90794 0.00001 -0.00022 0.00120 0.00098 1.90891 D6 -2.26948 0.00002 -0.00022 0.00135 0.00113 -2.26835 D7 -0.20316 0.00001 -0.00027 0.00100 0.00074 -0.20242 D8 -1.22349 -0.00001 -0.00013 0.00020 0.00008 -1.22342 D9 0.88228 0.00000 -0.00013 0.00035 0.00023 0.88251 D10 2.94860 -0.00001 -0.00018 0.00001 -0.00017 2.94843 D11 1.11083 0.00000 -0.00003 -0.00003 -0.00006 1.11077 D12 -3.05437 0.00000 0.00001 0.00006 0.00007 -3.05430 D13 -1.01084 0.00000 -0.00001 -0.00001 -0.00002 -1.01085 D14 -1.01079 0.00000 -0.00001 -0.00005 -0.00006 -1.01085 D15 1.10720 0.00000 0.00002 0.00004 0.00007 1.10727 D16 -3.13245 0.00000 0.00000 -0.00002 -0.00002 -3.13247 D17 -3.05429 -0.00001 0.00000 -0.00002 -0.00002 -3.05431 D18 -0.93630 -0.00001 0.00004 0.00007 0.00010 -0.93619 D19 1.10723 0.00000 0.00002 0.00000 0.00002 1.10725 D20 1.90743 0.00001 0.00009 0.00098 0.00107 1.90849 D21 -1.22412 0.00000 0.00014 0.00028 0.00042 -1.22370 D22 -0.20362 0.00000 0.00002 0.00075 0.00077 -0.20285 D23 2.94802 -0.00001 0.00008 0.00005 0.00013 2.94814 D24 -2.26993 0.00002 0.00008 0.00109 0.00118 -2.26876 D25 0.88171 0.00000 0.00014 0.00039 0.00053 0.88224 D26 -3.12715 -0.00002 0.00004 -0.00084 -0.00080 -3.12795 D27 0.01792 0.00000 0.00002 -0.00003 -0.00001 0.01790 D28 0.00406 -0.00001 -0.00002 -0.00011 -0.00013 0.00393 D29 -3.13405 0.00002 -0.00004 0.00069 0.00065 -3.13339 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.640141D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5098 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0757 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0748 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5557 -DE/DX = -0.0002 ! ! R7 R(3,10) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0846 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.4262 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5343 -DE/DX = 0.0 ! ! A3 A(3,1,7) 116.0369 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.8719 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8477 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.2801 -DE/DX = 0.0 ! ! A7 A(1,3,4) 112.384 -DE/DX = 0.0 ! ! A8 A(1,3,10) 109.8753 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.4579 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2922 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.7606 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.9614 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3816 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7612 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.2945 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4551 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.8774 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.9617 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4246 -DE/DX = 0.0 ! ! A20 A(4,5,14) 116.0375 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.5354 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8727 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8475 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2795 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -179.1559 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 1.0232 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.2428 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.5782 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 109.3167 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) -130.0314 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -11.6402 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -70.101 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) 50.5509 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 168.9421 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 63.6459 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -175.0023 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -57.9166 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -57.9138 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 63.4379 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -179.4764 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -174.9977 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -53.6459 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 63.4398 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 109.2876 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -70.1369 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -11.6665 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 168.909 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -130.0575 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 50.518 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1728 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0266 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2329 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526544 -3.976144 -2.410774 2 6 0 0.461084 -4.830759 -2.575446 3 6 0 -1.460016 -3.968787 -1.224161 4 6 0 -1.218741 -2.749875 -0.288155 5 6 0 -1.504774 -1.434496 -0.971888 6 6 0 -2.531938 -0.659394 -0.694324 7 1 0 -0.698046 -3.214908 -3.151180 8 1 0 1.109147 -4.790195 -3.430230 9 1 0 0.661667 -5.609858 -1.862733 10 1 0 -2.489817 -3.937878 -1.565045 11 1 0 -1.324293 -4.880191 -0.652035 12 1 0 -1.854785 -2.849086 0.584777 13 1 0 -0.186376 -2.775555 0.045329 14 1 0 -0.810790 -1.140566 -1.739407 15 1 0 -2.703310 0.262973 -1.216015 16 1 0 -3.244032 -0.913438 0.069594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316394 0.000000 3 C 1.509793 2.501918 0.000000 4 C 2.547231 3.519033 1.555657 0.000000 5 C 3.080147 4.239175 2.547209 1.509810 0.000000 6 C 4.238943 5.467823 3.518782 2.501914 1.316393 7 H 1.075683 2.070272 2.205070 2.946912 2.927455 8 H 2.092237 1.073447 3.484545 4.410738 4.912917 9 H 2.093136 1.074797 2.757250 3.767590 4.787559 10 H 2.138028 3.244374 1.085195 2.158109 2.754826 11 H 2.132338 2.624790 1.084622 2.163746 3.465212 12 H 3.465228 4.390590 2.163753 1.084622 2.132317 13 H 2.754918 3.392865 2.158139 1.085195 2.138070 14 H 2.927804 3.991761 2.947169 2.205092 1.075683 15 H 4.912828 6.148785 4.410628 3.484555 2.092245 16 H 4.787185 6.005791 3.767183 2.757225 2.093133 6 7 8 9 10 6 C 0.000000 7 H 3.991234 0.000000 8 H 6.148675 2.413576 0.000000 9 H 6.005947 3.040510 1.824591 0.000000 10 H 3.392401 2.499790 4.142211 3.579943 0.000000 11 H 4.390367 3.067747 3.694333 2.437671 1.754990 12 H 2.624765 3.928007 5.354725 4.465948 2.492081 13 H 3.244517 3.266880 4.220980 3.520391 3.041405 14 H 2.070284 2.511715 4.456999 4.707220 3.267184 15 H 1.073448 4.456636 6.706123 6.799372 4.220729 16 H 1.074797 4.706612 6.799131 6.406617 3.519676 11 12 13 14 15 11 H 0.000000 12 H 2.436496 0.000000 13 H 2.492120 1.754992 0.000000 14 H 3.928213 3.067702 2.499673 0.000000 15 H 5.354615 3.694288 4.142294 2.413606 0.000000 16 H 4.465565 2.437654 3.580130 3.040516 1.824587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.510387 -0.438408 -0.300655 2 6 0 -2.726846 -0.366554 0.197298 3 6 0 -0.597428 0.747778 -0.497995 4 6 0 0.597489 0.747848 0.498118 5 6 0 1.510455 -0.438368 0.300856 6 6 0 2.726695 -0.366591 -0.197639 7 1 0 -1.110102 -1.395037 -0.586532 8 1 0 -3.336574 -1.239668 0.332180 9 1 0 -3.165897 0.570156 0.488841 10 1 0 -0.199299 0.742997 -1.507509 11 1 0 -1.162091 1.664294 -0.365479 12 1 0 1.162182 1.664323 0.365455 13 1 0 0.199401 0.743213 1.507649 14 1 0 1.110404 -1.394903 0.587378 15 1 0 3.336557 -1.239661 -0.332205 16 1 0 3.165552 0.570057 -0.489673 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9267396 1.6569613 1.5533797 ********************************************************************** 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 -- -11.17194 -11.17194 -11.16803 -11.16786 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09948 -1.05163 -0.97614 -0.86655 Alpha occ. eigenvalues -- -0.77535 -0.73715 -0.65882 -0.64041 -0.61205 Alpha occ. eigenvalues -- -0.56498 -0.55838 -0.53459 -0.50896 -0.47438 Alpha occ. eigenvalues -- -0.45907 -0.37324 -0.35201 Alpha virt. eigenvalues -- 0.18513 0.18926 0.28328 0.29460 0.31106 Alpha virt. eigenvalues -- 0.31998 0.33537 0.34629 0.36237 0.37536 Alpha virt. eigenvalues -- 0.38045 0.39762 0.45080 0.49789 0.52809 Alpha virt. eigenvalues -- 0.58402 0.61651 0.85094 0.89096 0.94297 Alpha virt. eigenvalues -- 0.94647 0.98753 1.01037 1.02235 1.03412 Alpha virt. eigenvalues -- 1.09207 1.09367 1.11378 1.11965 1.13220 Alpha virt. eigenvalues -- 1.19798 1.20952 1.28309 1.30803 1.33162 Alpha virt. eigenvalues -- 1.34866 1.37785 1.39426 1.41399 1.43202 Alpha virt. eigenvalues -- 1.43671 1.45667 1.63149 1.64854 1.67791 Alpha virt. eigenvalues -- 1.72743 1.76912 1.99114 2.09015 2.35761 Alpha virt. eigenvalues -- 2.49768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292929 0.541264 0.269563 -0.089681 0.000232 0.000114 2 C 0.541264 5.196625 -0.081066 0.000605 0.000114 0.000000 3 C 0.269563 -0.081066 5.452791 0.249820 -0.089696 0.000606 4 C -0.089681 0.000605 0.249820 5.452782 0.269570 -0.081074 5 C 0.000232 0.000114 -0.089696 0.269570 5.292951 0.541252 6 C 0.000114 0.000000 0.000606 -0.081074 0.541252 5.196636 7 H 0.398325 -0.041783 -0.038318 -0.000597 0.001729 0.000111 8 H -0.051297 0.396482 0.002588 -0.000067 0.000002 0.000000 9 H -0.054873 0.399743 -0.001877 0.000052 0.000000 0.000000 10 H -0.046015 0.001485 0.382215 -0.048023 -0.000134 0.001367 11 H -0.050721 0.001127 0.391589 -0.039381 0.003775 -0.000035 12 H 0.003774 -0.000035 -0.039382 0.391592 -0.050724 0.001125 13 H -0.000133 0.001365 -0.048017 0.382219 -0.046005 0.001486 14 H 0.001727 0.000110 -0.000594 -0.038316 0.398327 -0.041782 15 H 0.000002 0.000000 -0.000067 0.002587 -0.051294 0.396481 16 H 0.000000 0.000000 0.000053 -0.001878 -0.054874 0.399744 7 8 9 10 11 12 1 C 0.398325 -0.051297 -0.054873 -0.046015 -0.050721 0.003774 2 C -0.041783 0.396482 0.399743 0.001485 0.001127 -0.000035 3 C -0.038318 0.002588 -0.001877 0.382215 0.391589 -0.039382 4 C -0.000597 -0.000067 0.000052 -0.048023 -0.039381 0.391592 5 C 0.001729 0.000002 0.000000 -0.000134 0.003775 -0.050724 6 C 0.000111 0.000000 0.000000 0.001367 -0.000035 0.001125 7 H 0.454034 -0.001997 0.002280 -0.000707 0.002159 -0.000032 8 H -0.001997 0.466159 -0.021695 -0.000060 0.000060 0.000001 9 H 0.002280 -0.021695 0.469908 0.000056 0.002308 -0.000002 10 H -0.000707 -0.000060 0.000056 0.503029 -0.022042 -0.000590 11 H 0.002159 0.000060 0.002308 -0.022042 0.496406 -0.002234 12 H -0.000032 0.000001 -0.000002 -0.000590 -0.002234 0.496402 13 H 0.000241 -0.000012 0.000086 0.003400 -0.000590 -0.022043 14 H 0.000272 -0.000002 0.000000 0.000241 -0.000032 0.002159 15 H -0.000002 0.000000 0.000000 -0.000012 0.000001 0.000060 16 H 0.000000 0.000000 0.000000 0.000086 -0.000002 0.002308 13 14 15 16 1 C -0.000133 0.001727 0.000002 0.000000 2 C 0.001365 0.000110 0.000000 0.000000 3 C -0.048017 -0.000594 -0.000067 0.000053 4 C 0.382219 -0.038316 0.002587 -0.001878 5 C -0.046005 0.398327 -0.051294 -0.054874 6 C 0.001486 -0.041782 0.396481 0.399744 7 H 0.000241 0.000272 -0.000002 0.000000 8 H -0.000012 -0.000002 0.000000 0.000000 9 H 0.000086 0.000000 0.000000 0.000000 10 H 0.003400 0.000241 -0.000012 0.000086 11 H -0.000590 -0.000032 0.000001 -0.000002 12 H -0.022043 0.002159 0.000060 0.002308 13 H 0.503016 -0.000708 -0.000060 0.000056 14 H -0.000708 0.454034 -0.001997 0.002280 15 H -0.000060 -0.001997 0.466154 -0.021696 16 H 0.000056 0.002280 -0.021696 0.469908 Mulliken atomic charges: 1 1 C -0.215209 2 C -0.416036 3 C -0.450208 4 C -0.450211 5 C -0.215224 6 C -0.416031 7 H 0.224285 8 H 0.209840 9 H 0.204016 10 H 0.225706 11 H 0.217613 12 H 0.217621 13 H 0.225700 14 H 0.224281 15 H 0.209842 16 H 0.204016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009076 2 C -0.002181 3 C -0.006890 4 C -0.006890 5 C 0.009057 6 C -0.002172 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.6427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1278 Z= 0.0004 Tot= 0.1278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8462 YY= -36.5667 ZZ= -41.5192 XY= -0.0005 XZ= -2.1876 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1312 YY= 2.4107 ZZ= -2.5419 XY= -0.0005 XZ= -2.1876 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -1.6799 ZZZ= 0.0014 XYY= -0.0001 XXY= -0.4982 XXZ= -0.0009 XZZ= 0.0024 YZZ= 1.2906 YYZ= 0.0016 XYZ= -0.7528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.1580 YYYY= -147.3306 ZZZZ= -92.4892 XXXY= -0.0104 XXXZ= -35.3019 YYYX= -0.0004 YYYZ= -0.0037 ZZZX= -2.2595 ZZZY= -0.0019 XXYY= -156.3117 XXZZ= -180.3208 YYZZ= -42.7196 XXYZ= -0.0074 YYXZ= -1.9411 ZZXY= 0.0000 N-N= 2.164723032736D+02 E-N=-9.711315303937D+02 KE= 2.312811977819D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Gauche_4_HF_OPTFREQ_kga08||0,1|C,-0.526543694 3,-3.9761437945,-2.4107743218|C,0.461083853,-4.8307591601,-2.575446194 6|C,-1.4600160192,-3.9687866447,-1.2241611396|C,-1.2187407484,-2.74987 45096,-0.2881554206|C,-1.5047740299,-1.4344958045,-0.9718877736|C,-2.5 319381214,-0.6593935419,-0.6943244523|H,-0.6980464895,-3.2149079469,-3 .1511799912|H,1.1091474234,-4.7901948329,-3.4302304832|H,0.6616673052, -5.6098580495,-1.8627333419|H,-2.489817439,-3.9378776104,-1.5650454795 |H,-1.3242926826,-4.880190647,-0.6520353974|H,-1.8547845597,-2.8490862 789,0.5847766275|H,-0.1863759262,-2.7755550492,0.0453290415|H,-0.81079 02104,-1.1405655798,-1.7394069423|H,-2.7033099028,0.2629734807,-1.2160 151412|H,-3.2440317583,-0.9134380306,0.0695944104||Version=IA32W-G03Re vE.01|State=1-A|HF=-231.6915302|RMSD=3.908e-009|RMSF=4.013e-005|Therma l=0.|Dipole=-0.0136487,-0.0276045,0.0397377|PG=C01 [X(C6H10)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:54:56 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=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=11/1; 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; 1/10=4,30=1,46=1/3; 99//99; ------------------------- Gauche_4_HF_OPTFREQ_kga08 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_4_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.5265436943,-3.9761437945,-2.4107743218 C,0,0.461083853,-4.8307591601,-2.5754461946 C,0,-1.4600160192,-3.9687866447,-1.2241611396 C,0,-1.2187407484,-2.7498745096,-0.2881554206 C,0,-1.5047740299,-1.4344958045,-0.9718877736 C,0,-2.5319381214,-0.6593935419,-0.6943244523 H,0,-0.6980464895,-3.2149079469,-3.1511799912 H,0,1.1091474234,-4.7901948329,-3.4302304832 H,0,0.6616673052,-5.6098580495,-1.8627333419 H,0,-2.489817439,-3.9378776104,-1.5650454795 H,0,-1.3242926826,-4.880190647,-0.6520353974 H,0,-1.8547845597,-2.8490862789,0.5847766275 H,0,-0.1863759262,-2.7755550492,0.0453290415 H,0,-0.8107902104,-1.1405655798,-1.7394069423 H,0,-2.7033099028,0.2629734807,-1.2160151412 H,0,-3.2440317583,-0.9134380306,0.0695944104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0757 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0748 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5557 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0846 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5098 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0846 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3164 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0757 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0748 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.4262 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5343 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 116.0369 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.8719 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.8477 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.2801 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 112.384 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 109.8753 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.4579 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.2922 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.7606 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 107.9614 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3816 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.7612 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.2945 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 109.4551 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.8774 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.9617 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.4246 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 116.0375 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.5354 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.8727 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.8475 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.2795 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -179.1559 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 1.0232 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) 0.2428 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -179.5782 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 109.3167 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) -130.0314 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -11.6402 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -70.101 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) 50.5509 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 168.9421 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 63.6459 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -175.0023 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -57.9166 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -57.9138 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 63.4379 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -179.4764 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -174.9977 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -53.6459 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 63.4398 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 109.2876 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -70.1369 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -11.6665 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 168.909 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -130.0575 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 50.518 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -179.1728 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 1.0266 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) 0.2329 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -179.5677 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526544 -3.976144 -2.410774 2 6 0 0.461084 -4.830759 -2.575446 3 6 0 -1.460016 -3.968787 -1.224161 4 6 0 -1.218741 -2.749875 -0.288155 5 6 0 -1.504774 -1.434496 -0.971888 6 6 0 -2.531938 -0.659394 -0.694324 7 1 0 -0.698046 -3.214908 -3.151180 8 1 0 1.109147 -4.790195 -3.430230 9 1 0 0.661667 -5.609858 -1.862733 10 1 0 -2.489817 -3.937878 -1.565045 11 1 0 -1.324293 -4.880191 -0.652035 12 1 0 -1.854785 -2.849086 0.584777 13 1 0 -0.186376 -2.775555 0.045329 14 1 0 -0.810790 -1.140566 -1.739407 15 1 0 -2.703310 0.262973 -1.216015 16 1 0 -3.244032 -0.913438 0.069594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316394 0.000000 3 C 1.509793 2.501918 0.000000 4 C 2.547231 3.519033 1.555657 0.000000 5 C 3.080147 4.239175 2.547209 1.509810 0.000000 6 C 4.238943 5.467823 3.518782 2.501914 1.316393 7 H 1.075683 2.070272 2.205070 2.946912 2.927455 8 H 2.092237 1.073447 3.484545 4.410738 4.912917 9 H 2.093136 1.074797 2.757250 3.767590 4.787559 10 H 2.138028 3.244374 1.085195 2.158109 2.754826 11 H 2.132338 2.624790 1.084622 2.163746 3.465212 12 H 3.465228 4.390590 2.163753 1.084622 2.132317 13 H 2.754918 3.392865 2.158139 1.085195 2.138070 14 H 2.927804 3.991761 2.947169 2.205092 1.075683 15 H 4.912828 6.148785 4.410628 3.484555 2.092245 16 H 4.787185 6.005791 3.767183 2.757225 2.093133 6 7 8 9 10 6 C 0.000000 7 H 3.991234 0.000000 8 H 6.148675 2.413576 0.000000 9 H 6.005947 3.040510 1.824591 0.000000 10 H 3.392401 2.499790 4.142211 3.579943 0.000000 11 H 4.390367 3.067747 3.694333 2.437671 1.754990 12 H 2.624765 3.928007 5.354725 4.465948 2.492081 13 H 3.244517 3.266880 4.220980 3.520391 3.041405 14 H 2.070284 2.511715 4.456999 4.707220 3.267184 15 H 1.073448 4.456636 6.706123 6.799372 4.220729 16 H 1.074797 4.706612 6.799131 6.406617 3.519676 11 12 13 14 15 11 H 0.000000 12 H 2.436496 0.000000 13 H 2.492120 1.754992 0.000000 14 H 3.928213 3.067702 2.499673 0.000000 15 H 5.354615 3.694288 4.142294 2.413606 0.000000 16 H 4.465565 2.437654 3.580130 3.040516 1.824587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.510387 -0.438408 -0.300655 2 6 0 -2.726846 -0.366554 0.197298 3 6 0 -0.597428 0.747778 -0.497995 4 6 0 0.597489 0.747848 0.498118 5 6 0 1.510455 -0.438368 0.300856 6 6 0 2.726695 -0.366591 -0.197639 7 1 0 -1.110102 -1.395037 -0.586532 8 1 0 -3.336574 -1.239668 0.332180 9 1 0 -3.165897 0.570156 0.488841 10 1 0 -0.199299 0.742997 -1.507509 11 1 0 -1.162091 1.664294 -0.365479 12 1 0 1.162182 1.664323 0.365455 13 1 0 0.199401 0.743213 1.507649 14 1 0 1.110404 -1.394903 0.587378 15 1 0 3.336557 -1.239661 -0.332205 16 1 0 3.165552 0.570057 -0.489673 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9267396 1.6569613 1.5533797 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 216.4723032736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_4_HF_OPTFREQ_kga08.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= 4895564. SCF Done: E(RHF) = -231.691530190 A.U. after 1 cycles Convg = 0.7773D-09 -V/T = 2.0018 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= 4652182. 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= 7.69D-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= 4652374. 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. 21 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 312 with in-core refinement. Isotropic polarizability for W= 0.000000 57.61 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 -- -11.17194 -11.17194 -11.16803 -11.16786 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09948 -1.05163 -0.97614 -0.86655 Alpha occ. eigenvalues -- -0.77535 -0.73715 -0.65882 -0.64041 -0.61205 Alpha occ. eigenvalues -- -0.56498 -0.55838 -0.53459 -0.50896 -0.47438 Alpha occ. eigenvalues -- -0.45907 -0.37324 -0.35201 Alpha virt. eigenvalues -- 0.18513 0.18926 0.28328 0.29460 0.31106 Alpha virt. eigenvalues -- 0.31998 0.33537 0.34629 0.36237 0.37536 Alpha virt. eigenvalues -- 0.38045 0.39762 0.45080 0.49789 0.52809 Alpha virt. eigenvalues -- 0.58402 0.61651 0.85094 0.89096 0.94297 Alpha virt. eigenvalues -- 0.94647 0.98753 1.01037 1.02235 1.03412 Alpha virt. eigenvalues -- 1.09207 1.09367 1.11378 1.11965 1.13220 Alpha virt. eigenvalues -- 1.19798 1.20952 1.28309 1.30803 1.33162 Alpha virt. eigenvalues -- 1.34866 1.37785 1.39426 1.41399 1.43202 Alpha virt. eigenvalues -- 1.43671 1.45667 1.63149 1.64854 1.67791 Alpha virt. eigenvalues -- 1.72743 1.76912 1.99114 2.09015 2.35761 Alpha virt. eigenvalues -- 2.49768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292929 0.541264 0.269563 -0.089681 0.000232 0.000114 2 C 0.541264 5.196625 -0.081066 0.000605 0.000114 0.000000 3 C 0.269563 -0.081066 5.452791 0.249820 -0.089696 0.000606 4 C -0.089681 0.000605 0.249820 5.452782 0.269570 -0.081074 5 C 0.000232 0.000114 -0.089696 0.269570 5.292951 0.541252 6 C 0.000114 0.000000 0.000606 -0.081074 0.541252 5.196636 7 H 0.398325 -0.041783 -0.038318 -0.000597 0.001729 0.000111 8 H -0.051297 0.396482 0.002588 -0.000067 0.000002 0.000000 9 H -0.054873 0.399743 -0.001877 0.000052 0.000000 0.000000 10 H -0.046015 0.001485 0.382215 -0.048023 -0.000134 0.001367 11 H -0.050721 0.001127 0.391589 -0.039381 0.003775 -0.000035 12 H 0.003774 -0.000035 -0.039382 0.391592 -0.050724 0.001125 13 H -0.000133 0.001365 -0.048017 0.382219 -0.046005 0.001486 14 H 0.001727 0.000110 -0.000594 -0.038316 0.398327 -0.041782 15 H 0.000002 0.000000 -0.000067 0.002587 -0.051294 0.396481 16 H 0.000000 0.000000 0.000053 -0.001878 -0.054874 0.399744 7 8 9 10 11 12 1 C 0.398325 -0.051297 -0.054873 -0.046015 -0.050721 0.003774 2 C -0.041783 0.396482 0.399743 0.001485 0.001127 -0.000035 3 C -0.038318 0.002588 -0.001877 0.382215 0.391589 -0.039382 4 C -0.000597 -0.000067 0.000052 -0.048023 -0.039381 0.391592 5 C 0.001729 0.000002 0.000000 -0.000134 0.003775 -0.050724 6 C 0.000111 0.000000 0.000000 0.001367 -0.000035 0.001125 7 H 0.454034 -0.001997 0.002280 -0.000707 0.002159 -0.000032 8 H -0.001997 0.466159 -0.021695 -0.000060 0.000060 0.000001 9 H 0.002280 -0.021695 0.469908 0.000056 0.002308 -0.000002 10 H -0.000707 -0.000060 0.000056 0.503029 -0.022042 -0.000590 11 H 0.002159 0.000060 0.002308 -0.022042 0.496406 -0.002234 12 H -0.000032 0.000001 -0.000002 -0.000590 -0.002234 0.496402 13 H 0.000241 -0.000012 0.000086 0.003400 -0.000590 -0.022043 14 H 0.000272 -0.000002 0.000000 0.000241 -0.000032 0.002159 15 H -0.000002 0.000000 0.000000 -0.000012 0.000001 0.000060 16 H 0.000000 0.000000 0.000000 0.000086 -0.000002 0.002308 13 14 15 16 1 C -0.000133 0.001727 0.000002 0.000000 2 C 0.001365 0.000110 0.000000 0.000000 3 C -0.048017 -0.000594 -0.000067 0.000053 4 C 0.382219 -0.038316 0.002587 -0.001878 5 C -0.046005 0.398327 -0.051294 -0.054874 6 C 0.001486 -0.041782 0.396481 0.399744 7 H 0.000241 0.000272 -0.000002 0.000000 8 H -0.000012 -0.000002 0.000000 0.000000 9 H 0.000086 0.000000 0.000000 0.000000 10 H 0.003400 0.000241 -0.000012 0.000086 11 H -0.000590 -0.000032 0.000001 -0.000002 12 H -0.022043 0.002159 0.000060 0.002308 13 H 0.503016 -0.000708 -0.000060 0.000056 14 H -0.000708 0.454034 -0.001997 0.002280 15 H -0.000060 -0.001997 0.466154 -0.021696 16 H 0.000056 0.002280 -0.021696 0.469908 Mulliken atomic charges: 1 1 C -0.215209 2 C -0.416036 3 C -0.450208 4 C -0.450211 5 C -0.215224 6 C -0.416031 7 H 0.224285 8 H 0.209840 9 H 0.204016 10 H 0.225706 11 H 0.217613 12 H 0.217621 13 H 0.225700 14 H 0.224281 15 H 0.209842 16 H 0.204016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009076 2 C -0.002181 3 C -0.006890 4 C -0.006890 5 C 0.009057 6 C -0.002172 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.011247 2 C -0.131576 3 C 0.091771 4 C 0.091791 5 C 0.011229 6 C -0.131566 7 H 0.021184 8 H 0.031042 9 H 0.034775 10 H -0.018997 11 H -0.039456 12 H -0.039456 13 H -0.018990 14 H 0.021184 15 H 0.031044 16 H 0.034776 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.032431 2 C -0.065759 3 C 0.033317 4 C 0.033345 5 C 0.032413 6 C -0.065747 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 815.6427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1278 Z= 0.0004 Tot= 0.1278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8462 YY= -36.5667 ZZ= -41.5192 XY= -0.0005 XZ= -2.1876 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1312 YY= 2.4107 ZZ= -2.5419 XY= -0.0005 XZ= -2.1876 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -1.6799 ZZZ= 0.0014 XYY= -0.0001 XXY= -0.4982 XXZ= -0.0009 XZZ= 0.0024 YZZ= 1.2906 YYZ= 0.0016 XYZ= -0.7528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.1580 YYYY= -147.3306 ZZZZ= -92.4892 XXXY= -0.0104 XXXZ= -35.3019 YYYX= -0.0004 YYYZ= -0.0037 ZZZX= -2.2595 ZZZY= -0.0019 XXYY= -156.3117 XXZZ= -180.3208 YYZZ= -42.7196 XXYZ= -0.0074 YYXZ= -1.9411 ZZXY= 0.0000 N-N= 2.164723032736D+02 E-N=-9.711315301446D+02 KE= 2.312811976912D+02 Exact polarizability: 85.892 -0.003 51.047 -16.019 -0.004 35.894 Approx polarizability: 64.174 -0.003 44.617 -14.331 -0.004 32.807 Full mass-weighted force constant matrix: Low frequencies --- -2.0604 -0.0010 -0.0009 -0.0006 2.6980 4.9160 Low frequencies --- 65.4786 68.4935 147.4187 Diagonal vibrational polarizability: 2.5513177 0.5430922 4.4837346 Diagonal vibrational hyperpolarizability: -0.1232764 4.4743922 0.0351749 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 -- 65.4785 68.4935 147.4186 Red. masses -- 2.7855 2.3568 2.3666 Frc consts -- 0.0070 0.0065 0.0303 IR Inten -- 0.0015 0.0525 0.0776 Raman Activ -- 7.2020 2.3237 9.3958 Depolar (P) -- 0.7409 0.7500 0.6985 Depolar (U) -- 0.8511 0.8571 0.8225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.12 -0.04 0.03 -0.11 -0.02 -0.01 -0.11 2 6 -0.16 0.13 -0.05 0.07 -0.01 0.18 0.06 0.11 0.08 3 6 -0.01 -0.11 0.01 -0.03 0.03 -0.08 0.08 -0.10 -0.10 4 6 0.01 -0.11 -0.01 -0.03 -0.03 -0.08 -0.08 -0.10 0.10 5 6 0.10 -0.03 -0.12 -0.04 -0.03 -0.11 0.02 -0.01 0.11 6 6 0.16 0.13 0.05 0.07 0.01 0.18 -0.06 0.11 -0.08 7 1 -0.12 -0.10 0.33 -0.14 0.06 -0.37 -0.17 -0.04 -0.22 8 1 -0.22 0.19 0.03 0.07 -0.01 0.17 -0.03 0.18 0.13 9 1 -0.14 0.21 -0.27 0.18 -0.05 0.44 0.23 0.15 0.20 10 1 -0.03 -0.21 0.00 -0.05 0.07 -0.08 0.25 -0.21 -0.03 11 1 0.05 -0.06 -0.05 -0.02 0.03 -0.03 0.12 -0.05 -0.27 12 1 -0.05 -0.06 0.05 -0.02 -0.03 -0.03 -0.12 -0.05 0.27 13 1 0.03 -0.21 0.00 -0.05 -0.07 -0.08 -0.25 -0.21 0.03 14 1 0.12 -0.10 -0.34 -0.14 -0.06 -0.37 0.17 -0.04 0.22 15 1 0.23 0.19 -0.02 0.07 0.01 0.17 0.03 0.18 -0.13 16 1 0.14 0.21 0.28 0.18 0.04 0.44 -0.23 0.15 -0.20 4 5 6 A A A Frequencies -- 281.1743 399.5950 454.1792 Red. masses -- 1.9503 1.9585 1.9476 Frc consts -- 0.0908 0.1843 0.2367 IR Inten -- 0.0094 5.1437 0.0375 Raman Activ -- 2.3119 10.8814 3.0228 Depolar (P) -- 0.5927 0.7500 0.1318 Depolar (U) -- 0.7443 0.8571 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.09 0.02 0.13 0.04 -0.08 0.10 0.01 2 6 0.10 0.01 -0.01 0.01 -0.04 0.02 -0.09 -0.09 0.03 3 6 0.06 0.01 -0.06 -0.04 0.12 -0.08 0.04 0.03 -0.09 4 6 -0.06 0.01 0.06 -0.04 -0.12 -0.08 -0.04 0.03 0.09 5 6 -0.13 -0.01 -0.09 0.02 -0.13 0.04 0.08 0.10 -0.01 6 6 -0.10 0.01 0.01 0.01 0.04 0.02 0.09 -0.09 -0.03 7 1 0.24 -0.05 0.38 0.21 0.13 0.28 -0.03 0.10 0.06 8 1 0.17 -0.01 0.20 0.24 -0.18 0.21 0.12 -0.24 0.03 9 1 -0.01 0.05 -0.30 -0.25 -0.10 -0.19 -0.31 -0.20 0.05 10 1 0.16 -0.12 -0.02 -0.10 0.15 -0.11 0.18 -0.23 -0.03 11 1 0.03 0.01 -0.21 0.04 0.16 0.04 0.14 0.13 -0.34 12 1 -0.03 0.01 0.21 0.04 -0.16 0.05 -0.14 0.13 0.34 13 1 -0.16 -0.12 0.02 -0.10 -0.15 -0.10 -0.18 -0.23 0.03 14 1 -0.24 -0.05 -0.38 0.21 -0.13 0.28 0.03 0.10 -0.06 15 1 -0.17 -0.01 -0.20 0.24 0.18 0.21 -0.12 -0.24 -0.03 16 1 0.01 0.05 0.30 -0.25 0.10 -0.19 0.31 -0.20 -0.05 7 8 9 A A A Frequencies -- 483.8664 692.4288 787.4968 Red. masses -- 1.7175 1.4720 1.6300 Frc consts -- 0.2369 0.4158 0.5956 IR Inten -- 1.4948 0.0076 30.0400 Raman Activ -- 5.2897 8.0067 8.4094 Depolar (P) -- 0.7500 0.4439 0.7500 Depolar (U) -- 0.8571 0.6149 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.06 -0.02 -0.11 0.07 0.02 0.12 2 6 -0.07 -0.07 0.01 -0.01 -0.01 0.02 0.02 0.01 -0.02 3 6 0.11 -0.02 -0.01 -0.04 0.02 -0.04 -0.05 0.02 -0.06 4 6 0.11 0.02 -0.01 0.04 0.02 0.04 -0.05 -0.02 -0.06 5 6 -0.05 -0.08 0.03 0.06 -0.02 0.11 0.07 -0.02 0.12 6 6 -0.07 0.07 0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.02 7 1 -0.10 0.09 -0.12 0.04 -0.07 0.18 -0.01 0.07 -0.14 8 1 0.02 -0.17 -0.22 0.13 -0.03 0.50 -0.14 0.05 -0.49 9 1 -0.19 -0.19 0.21 -0.10 0.05 -0.29 0.10 -0.04 0.26 10 1 0.18 -0.30 0.02 -0.03 0.22 -0.03 -0.27 0.01 -0.15 11 1 0.23 0.09 -0.25 -0.06 -0.02 0.14 -0.06 0.00 0.06 12 1 0.23 -0.09 -0.25 0.06 -0.02 -0.14 -0.06 0.00 0.06 13 1 0.18 0.30 0.02 0.03 0.22 0.03 -0.27 -0.01 -0.15 14 1 -0.10 -0.09 -0.12 -0.04 -0.07 -0.18 -0.01 -0.07 -0.14 15 1 0.02 0.17 -0.22 -0.13 -0.03 -0.50 -0.14 -0.05 -0.49 16 1 -0.19 0.19 0.21 0.10 0.05 0.29 0.10 0.04 0.26 10 11 12 A A A Frequencies -- 872.0815 888.5173 1031.6070 Red. masses -- 1.8643 2.3674 1.5521 Frc consts -- 0.8354 1.1012 0.9732 IR Inten -- 7.0224 0.0155 3.6215 Raman Activ -- 1.1292 16.1979 0.5694 Depolar (P) -- 0.7500 0.1935 0.7500 Depolar (U) -- 0.8571 0.3243 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.02 -0.02 -0.14 0.03 0.01 0.06 -0.02 2 6 -0.07 -0.02 0.02 -0.05 -0.04 0.01 0.03 0.07 -0.01 3 6 0.14 0.02 -0.07 -0.07 0.15 -0.10 0.00 -0.12 0.01 4 6 0.14 -0.02 -0.07 0.07 0.15 0.10 0.00 0.12 0.01 5 6 -0.04 0.07 0.02 0.02 -0.14 -0.03 0.01 -0.06 -0.02 6 6 -0.07 0.02 0.02 0.05 -0.04 -0.01 0.03 -0.07 -0.01 7 1 -0.15 -0.13 0.03 0.02 -0.09 -0.07 -0.20 -0.04 0.03 8 1 -0.11 0.00 0.03 -0.35 0.17 -0.02 0.37 -0.19 -0.07 9 1 -0.07 -0.01 0.00 0.25 0.10 0.02 -0.31 -0.13 0.06 10 1 -0.19 0.37 -0.20 0.03 -0.04 -0.06 -0.12 0.08 -0.03 11 1 0.10 -0.07 0.42 -0.22 0.10 -0.37 -0.17 -0.24 0.16 12 1 0.10 0.07 0.42 0.22 0.10 0.37 -0.17 0.24 0.16 13 1 -0.19 -0.37 -0.20 -0.03 -0.04 0.06 -0.12 -0.08 -0.03 14 1 -0.15 0.13 0.03 -0.02 -0.09 0.07 -0.20 0.04 0.03 15 1 -0.11 0.00 0.03 0.35 0.17 0.02 0.37 0.19 -0.07 16 1 -0.07 0.01 0.00 -0.25 0.10 -0.02 -0.31 0.13 0.06 13 14 15 A A A Frequencies -- 1061.0209 1095.7340 1112.3924 Red. masses -- 2.8483 1.4583 1.2393 Frc consts -- 1.8892 1.0316 0.9035 IR Inten -- 0.8697 0.1432 152.7973 Raman Activ -- 11.5856 5.1813 0.0798 Depolar (P) -- 0.7008 0.2547 0.7500 Depolar (U) -- 0.8241 0.4060 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 2 6 -0.07 -0.03 0.03 -0.01 -0.04 -0.03 0.04 -0.01 0.09 3 6 0.25 0.08 0.05 0.01 0.01 0.13 0.00 0.00 0.00 4 6 -0.25 0.08 -0.05 -0.01 0.01 -0.13 0.00 0.00 0.00 5 6 0.02 -0.07 -0.02 0.01 0.01 0.02 0.00 0.00 -0.01 6 6 0.07 -0.03 -0.03 0.01 -0.04 0.03 0.04 0.01 0.09 7 1 -0.10 -0.13 0.08 0.19 0.13 -0.11 -0.09 0.03 -0.20 8 1 -0.18 0.04 0.02 -0.10 0.08 0.36 -0.12 0.04 -0.30 9 1 -0.02 0.00 0.01 0.25 0.09 -0.07 -0.21 0.07 -0.53 10 1 0.30 0.40 0.07 0.04 -0.30 0.14 0.01 -0.01 0.01 11 1 0.16 0.00 0.25 0.21 0.17 -0.13 0.01 0.00 0.00 12 1 -0.16 0.00 -0.25 -0.21 0.17 0.13 0.01 0.00 0.00 13 1 -0.30 0.40 -0.07 -0.04 -0.30 -0.14 0.01 0.01 0.01 14 1 0.10 -0.13 -0.08 -0.19 0.13 0.11 -0.09 -0.02 -0.20 15 1 0.18 0.04 -0.02 0.10 0.08 -0.36 -0.12 -0.04 -0.30 16 1 0.02 0.00 -0.01 -0.25 0.09 0.07 -0.21 -0.07 -0.53 16 17 18 A A A Frequencies -- 1112.9824 1165.1167 1180.6089 Red. masses -- 1.2492 1.1843 1.2204 Frc consts -- 0.9117 0.9472 1.0023 IR Inten -- 1.3663 3.8732 0.1890 Raman Activ -- 3.1210 0.2611 9.7816 Depolar (P) -- 0.7189 0.7500 0.6496 Depolar (U) -- 0.8364 0.8571 0.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.00 0.07 -0.03 0.03 -0.07 2 6 -0.04 0.02 -0.09 -0.02 -0.01 -0.05 0.02 -0.02 0.04 3 6 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 4 6 0.00 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 -0.01 5 6 -0.01 -0.01 -0.01 0.03 0.00 0.07 0.03 0.03 0.07 6 6 0.04 0.02 0.09 -0.02 0.01 -0.05 -0.02 -0.02 -0.04 7 1 0.02 -0.06 0.21 -0.14 0.11 -0.51 0.26 -0.02 0.51 8 1 0.16 -0.06 0.26 0.10 -0.02 0.38 -0.19 0.07 -0.29 9 1 0.16 -0.09 0.55 0.02 0.04 -0.15 0.13 0.01 0.11 10 1 -0.01 0.05 -0.02 -0.10 -0.08 -0.04 0.00 -0.01 0.02 11 1 -0.06 -0.04 0.00 0.04 0.02 0.03 0.06 0.04 0.00 12 1 0.06 -0.04 0.00 0.04 -0.02 0.03 -0.06 0.04 0.00 13 1 0.01 0.05 0.02 -0.10 0.08 -0.04 0.00 -0.01 -0.02 14 1 -0.02 -0.06 -0.21 -0.14 -0.11 -0.51 -0.26 -0.02 -0.51 15 1 -0.16 -0.06 -0.27 0.10 0.02 0.38 0.19 0.07 0.29 16 1 -0.16 -0.09 -0.55 0.02 -0.04 -0.15 -0.13 0.01 -0.11 19 20 21 A A A Frequencies -- 1236.9843 1248.9891 1367.4026 Red. masses -- 1.7091 1.5825 1.2807 Frc consts -- 1.5408 1.4545 1.4109 IR Inten -- 2.5278 4.3539 1.2255 Raman Activ -- 11.5647 0.3694 2.4519 Depolar (P) -- 0.4589 0.7500 0.7500 Depolar (U) -- 0.6291 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.06 0.02 -0.09 0.04 0.03 0.07 0.03 2 6 0.03 0.06 0.01 0.00 0.06 -0.01 -0.04 -0.04 0.01 3 6 0.00 0.06 0.12 -0.02 0.10 -0.03 0.01 -0.04 -0.04 4 6 0.00 0.06 -0.12 -0.02 -0.10 -0.03 0.01 0.04 -0.04 5 6 0.02 -0.07 0.06 0.02 0.09 0.04 0.03 -0.07 0.03 6 6 -0.03 0.06 -0.01 0.00 -0.06 -0.01 -0.04 0.04 0.01 7 1 -0.19 -0.20 0.14 -0.28 -0.19 -0.08 0.07 0.11 -0.07 8 1 0.26 -0.12 -0.11 0.20 -0.10 -0.07 -0.19 0.08 0.06 9 1 -0.27 -0.09 0.03 -0.23 -0.09 0.09 0.08 0.03 -0.01 10 1 0.09 -0.19 0.15 0.38 0.15 0.13 0.39 0.32 0.11 11 1 -0.20 0.00 -0.30 -0.10 0.07 -0.18 -0.31 -0.23 -0.03 12 1 0.20 0.00 0.30 -0.10 -0.07 -0.18 -0.31 0.23 -0.03 13 1 -0.09 -0.18 -0.15 0.38 -0.15 0.13 0.39 -0.32 0.11 14 1 0.19 -0.20 -0.14 -0.28 0.19 -0.08 0.07 -0.11 -0.07 15 1 -0.26 -0.12 0.11 0.20 0.10 -0.07 -0.19 -0.08 0.06 16 1 0.27 -0.09 -0.03 -0.23 0.09 0.09 0.08 -0.03 -0.01 22 23 24 A A A Frequencies -- 1413.9691 1462.0014 1463.3406 Red. masses -- 1.2284 1.2815 1.2232 Frc consts -- 1.4471 1.6138 1.5432 IR Inten -- 0.5946 0.2139 0.0000 Raman Activ -- 12.9012 0.6153 93.2459 Depolar (P) -- 0.7321 0.7497 0.4833 Depolar (U) -- 0.8453 0.8569 0.6516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.02 -0.06 -0.02 0.03 -0.04 0.00 2 6 0.02 0.03 -0.01 -0.05 0.06 0.03 -0.04 0.04 0.02 3 6 -0.05 0.02 -0.03 0.00 -0.02 -0.01 -0.05 -0.03 0.00 4 6 0.05 0.02 0.03 0.00 0.02 -0.01 0.05 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.02 0.07 -0.02 -0.03 -0.04 0.00 6 6 -0.02 0.03 0.01 -0.05 -0.06 0.03 0.04 0.04 -0.02 7 1 -0.04 -0.09 0.01 0.54 0.21 -0.20 0.40 0.16 -0.14 8 1 0.13 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.02 -0.01 9 1 -0.05 -0.02 0.04 -0.29 -0.07 0.11 -0.21 -0.06 0.10 10 1 -0.02 -0.04 -0.02 0.03 0.02 0.00 0.42 0.14 0.19 11 1 0.54 0.36 0.16 0.05 0.00 0.03 -0.02 -0.01 0.02 12 1 -0.54 0.36 -0.16 0.05 0.00 0.03 0.02 -0.01 -0.02 13 1 0.02 -0.04 0.02 0.03 -0.02 0.00 -0.42 0.14 -0.19 14 1 0.04 -0.09 -0.01 0.55 -0.21 -0.20 -0.40 0.16 0.14 15 1 -0.13 -0.06 0.08 0.02 0.00 -0.01 0.02 0.02 0.01 16 1 0.05 -0.02 -0.04 -0.29 0.07 0.11 0.21 -0.06 -0.10 25 26 27 A A A Frequencies -- 1482.3281 1506.4879 1613.8479 Red. masses -- 1.2622 1.3126 1.1754 Frc consts -- 1.6341 1.7551 1.8037 IR Inten -- 0.2425 6.6788 0.2843 Raman Activ -- 5.0361 2.2498 38.1821 Depolar (P) -- 0.4959 0.7500 0.4507 Depolar (U) -- 0.6630 0.8571 0.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 0.00 -0.02 -0.07 -0.02 0.03 2 6 -0.03 0.04 0.02 -0.01 0.00 0.01 -0.02 0.01 0.01 3 6 0.07 0.02 -0.01 0.07 0.08 0.04 0.02 -0.01 0.00 4 6 -0.07 0.02 0.01 0.07 -0.08 0.04 -0.02 -0.01 0.00 5 6 -0.01 -0.05 0.03 0.02 0.00 -0.02 0.07 -0.02 -0.03 6 6 0.03 0.04 -0.02 -0.01 0.00 0.01 0.02 0.01 -0.01 7 1 0.38 0.12 -0.11 0.01 -0.01 -0.01 0.17 0.11 -0.06 8 1 0.02 0.00 0.00 -0.08 0.05 0.06 0.36 -0.26 -0.18 9 1 -0.21 -0.05 0.06 -0.11 -0.04 0.02 0.35 0.21 -0.12 10 1 -0.45 -0.14 -0.22 -0.29 -0.14 -0.11 0.01 0.16 0.00 11 1 -0.01 -0.03 -0.02 -0.47 -0.21 -0.28 -0.03 -0.02 -0.12 12 1 0.01 -0.03 0.02 -0.47 0.21 -0.28 0.03 -0.02 0.12 13 1 0.45 -0.14 0.22 -0.29 0.14 -0.11 -0.01 0.16 0.00 14 1 -0.38 0.12 0.11 0.01 0.01 -0.01 -0.17 0.11 0.06 15 1 -0.02 0.00 0.00 -0.08 -0.05 0.06 -0.36 -0.26 0.18 16 1 0.21 -0.05 -0.06 -0.11 0.04 0.02 -0.35 0.21 0.12 28 29 30 A A A Frequencies -- 1618.1442 1650.6640 1651.5766 Red. masses -- 1.1795 1.0951 1.0991 Frc consts -- 1.8196 1.7581 1.7664 IR Inten -- 4.9222 10.7903 7.5610 Raman Activ -- 1.8291 17.6667 3.4028 Depolar (P) -- 0.7500 0.7500 0.6313 Depolar (U) -- 0.8571 0.8571 0.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.03 0.02 0.00 0.00 -0.02 -0.01 0.00 2 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.03 0.00 -0.01 0.00 -0.05 0.04 0.01 0.05 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.05 0.04 -0.01 0.05 0.03 5 6 0.07 -0.02 -0.03 0.02 0.00 0.00 0.02 -0.01 0.00 6 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.15 -0.10 0.06 -0.04 -0.02 0.00 0.03 0.01 0.01 8 1 -0.36 0.26 0.18 -0.07 0.05 0.04 0.09 -0.06 -0.05 9 1 -0.35 -0.21 0.12 -0.07 -0.04 0.02 0.08 0.05 -0.02 10 1 0.04 -0.13 0.03 -0.20 0.44 -0.05 0.16 -0.45 0.04 11 1 0.09 0.04 0.15 0.18 0.16 -0.43 -0.15 -0.13 0.44 12 1 0.09 -0.04 0.15 0.18 -0.15 -0.43 0.15 -0.13 -0.45 13 1 0.04 0.13 0.03 -0.20 -0.44 -0.05 -0.17 -0.45 -0.04 14 1 -0.15 0.10 0.05 -0.04 0.02 0.00 -0.04 0.01 -0.01 15 1 -0.36 -0.26 0.18 -0.07 -0.05 0.04 -0.09 -0.06 0.05 16 1 -0.35 0.21 0.12 -0.07 0.04 0.02 -0.08 0.05 0.02 31 32 33 A A A Frequencies -- 1855.3442 1856.3375 3201.2154 Red. masses -- 3.9818 4.0042 1.0576 Frc consts -- 8.0757 8.1298 6.3855 IR Inten -- 0.0635 14.0794 23.9497 Raman Activ -- 56.6320 1.4807 16.8389 Depolar (P) -- 0.1595 0.7498 0.7500 Depolar (U) -- 0.2751 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.02 0.10 0.25 0.02 -0.10 0.00 0.00 0.00 2 6 0.23 0.00 -0.09 -0.23 0.01 0.09 0.00 0.00 0.00 3 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.04 0.03 4 6 -0.03 0.01 0.01 -0.04 0.01 0.01 0.01 0.04 0.03 5 6 0.25 -0.02 -0.10 0.25 -0.02 -0.10 0.00 0.00 0.00 6 6 -0.23 0.00 0.09 -0.23 -0.01 0.09 0.00 0.00 0.00 7 1 0.16 0.23 -0.04 -0.16 -0.23 0.04 0.00 -0.01 0.00 8 1 -0.12 0.31 0.08 0.12 -0.31 -0.08 0.00 0.01 0.00 9 1 -0.22 -0.30 0.05 0.22 0.30 -0.05 0.00 -0.01 0.00 10 1 0.09 0.07 0.02 -0.06 -0.10 0.00 0.17 -0.01 -0.42 11 1 -0.09 -0.06 0.02 0.10 0.07 0.01 -0.28 0.45 0.08 12 1 0.09 -0.06 -0.02 0.09 -0.07 0.01 -0.28 -0.45 0.08 13 1 -0.09 0.08 -0.02 -0.06 0.10 0.00 0.17 0.01 -0.42 14 1 -0.17 0.23 0.04 -0.16 0.23 0.04 0.00 0.01 0.00 15 1 0.12 0.31 -0.08 0.12 0.31 -0.08 0.00 -0.01 0.00 16 1 0.22 -0.30 -0.05 0.22 -0.30 -0.05 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3205.3328 3240.4846 3250.5912 Red. masses -- 1.0607 1.1003 1.1049 Frc consts -- 6.4206 6.8075 6.8783 IR Inten -- 17.3485 20.3756 27.8350 Raman Activ -- 151.2841 95.8085 34.5114 Depolar (P) -- 0.1378 0.5916 0.7500 Depolar (U) -- 0.2423 0.7434 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 -0.04 -0.04 0.04 0.03 0.04 -0.03 -0.05 4 6 0.00 0.02 0.04 0.04 0.04 -0.03 0.04 0.03 -0.05 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 -0.03 0.06 0.02 0.04 -0.08 -0.03 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 9 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 10 1 -0.24 0.01 0.57 0.12 0.01 -0.30 -0.19 0.00 0.50 11 1 0.18 -0.28 -0.05 0.32 -0.52 -0.08 -0.23 0.38 0.05 12 1 -0.18 -0.28 0.05 -0.32 -0.52 0.08 -0.23 -0.38 0.05 13 1 0.24 0.01 -0.57 -0.12 0.01 0.30 -0.19 0.00 0.50 14 1 -0.01 -0.01 0.00 0.03 0.06 -0.02 0.04 0.08 -0.03 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 16 1 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.02 0.00 37 38 39 A A A Frequencies -- 3306.2126 3307.9486 3320.7994 Red. masses -- 1.0619 1.0607 1.0924 Frc consts -- 6.8389 6.8387 7.0978 IR Inten -- 28.3279 4.4027 1.0399 Raman Activ -- 9.7433 117.8234 41.1673 Depolar (P) -- 0.7500 0.1123 0.7500 Depolar (U) -- 0.8571 0.2019 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.03 -0.04 -0.02 2 6 0.04 0.00 -0.02 -0.04 0.01 0.02 -0.02 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.03 0.04 -0.02 6 6 0.04 0.00 -0.02 0.04 0.01 -0.02 -0.02 -0.02 0.01 7 1 -0.12 0.29 0.09 0.07 -0.17 -0.05 -0.23 0.53 0.16 8 1 -0.24 -0.36 0.05 0.25 0.37 -0.05 0.06 0.09 -0.01 9 1 -0.18 0.39 0.12 0.20 -0.44 -0.14 0.14 -0.30 -0.09 10 1 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.02 0.00 0.05 11 1 -0.03 0.05 0.01 0.02 -0.03 0.00 -0.02 0.04 0.00 12 1 -0.03 -0.05 0.01 -0.02 -0.03 0.00 -0.02 -0.04 0.00 13 1 -0.01 0.00 0.03 0.00 0.00 0.01 -0.02 0.00 0.05 14 1 -0.12 -0.29 0.09 -0.07 -0.17 0.05 -0.23 -0.53 0.16 15 1 -0.24 0.36 0.05 -0.25 0.37 0.05 0.06 -0.09 -0.01 16 1 -0.18 -0.39 0.12 -0.20 -0.44 0.14 0.14 0.30 -0.09 40 41 42 A A A Frequencies -- 3328.6109 3384.4859 3385.1827 Red. masses -- 1.0936 1.1139 1.1134 Frc consts -- 7.1388 7.5174 7.5175 IR Inten -- 11.3720 1.6736 43.3740 Raman Activ -- 114.6909 119.3928 25.8443 Depolar (P) -- 0.1425 0.7500 0.1162 Depolar (U) -- 0.2495 0.8571 0.2082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 2 6 -0.01 0.02 0.01 -0.01 -0.07 0.00 0.01 0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.02 0.01 0.01 0.00 0.01 0.01 0.00 6 6 0.01 0.02 -0.01 -0.01 0.07 0.00 -0.01 0.07 0.00 7 1 -0.25 0.58 0.17 -0.05 0.12 0.04 0.06 -0.15 -0.04 8 1 0.00 0.00 0.00 0.31 0.44 -0.07 -0.31 -0.44 0.07 9 1 0.10 -0.22 -0.07 -0.18 0.36 0.12 0.18 -0.36 -0.12 10 1 -0.02 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 -0.02 0.04 0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 12 1 0.02 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 13 1 0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.25 0.58 -0.17 -0.05 -0.12 0.04 -0.06 -0.14 0.04 15 1 0.00 0.00 0.00 0.32 -0.44 -0.07 0.31 -0.44 -0.07 16 1 -0.10 -0.22 0.07 -0.18 -0.37 0.12 -0.18 -0.36 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 181.806041089.187321161.81588 X 0.99996 0.00000 -0.00926 Y 0.00000 1.00000 -0.00005 Z 0.00926 0.00005 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47641 0.07952 0.07455 Rotational constants (GHZ): 9.92674 1.65696 1.55338 Zero-point vibrational energy 402295.0 (Joules/Mol) 96.15081 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.21 98.55 212.10 404.55 574.93 (Kelvin) 653.46 696.17 996.25 1133.03 1254.73 1278.38 1484.25 1526.57 1576.51 1600.48 1601.33 1676.34 1698.63 1779.74 1797.01 1967.38 2034.38 2103.49 2105.42 2132.74 2167.50 2321.96 2328.15 2374.93 2376.25 2669.42 2670.85 4605.83 4611.75 4662.33 4676.87 4756.90 4759.39 4777.88 4789.12 4869.51 4870.52 Zero-point correction= 0.153226 (Hartree/Particle) Thermal correction to Energy= 0.160121 Thermal correction to Enthalpy= 0.161066 Thermal correction to Gibbs Free Energy= 0.121783 Sum of electronic and zero-point Energies= -231.538304 Sum of electronic and thermal Energies= -231.531409 Sum of electronic and thermal Enthalpies= -231.530465 Sum of electronic and thermal Free Energies= -231.569748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.478 23.250 82.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.934 Vibrational 98.700 17.289 16.615 Vibration 1 0.597 1.971 4.285 Vibration 2 0.598 1.969 4.196 Vibration 3 0.617 1.905 2.705 Vibration 4 0.681 1.708 1.527 Vibration 5 0.766 1.471 0.964 Vibration 6 0.813 1.352 0.783 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.963951D-56 -56.015945 -128.981480 Total V=0 0.290409D+15 14.463010 33.302312 Vib (Bot) 0.192082D-68 -68.716513 -158.225619 Vib (Bot) 1 0.315165D+01 0.498538 1.147926 Vib (Bot) 2 0.301174D+01 0.478817 1.102518 Vib (Bot) 3 0.137648D+01 0.138770 0.319530 Vib (Bot) 4 0.683357D+00 -0.165352 -0.380737 Vib (Bot) 5 0.446175D+00 -0.350495 -0.807044 Vib (Bot) 6 0.376293D+00 -0.424474 -0.977388 Vib (Bot) 7 0.344498D+00 -0.462813 -1.065666 Vib (V=0) 0.578686D+02 1.762443 4.058174 Vib (V=0) 1 0.369106D+01 0.567152 1.305915 Vib (V=0) 2 0.355296D+01 0.550590 1.267781 Vib (V=0) 3 0.196448D+01 0.293247 0.675227 Vib (V=0) 4 0.134675D+01 0.129285 0.297691 Vib (V=0) 5 0.117013D+01 0.068233 0.157113 Vib (V=0) 6 0.112578D+01 0.051452 0.118473 Vib (V=0) 7 0.110719D+01 0.044222 0.101825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171700D+06 5.234770 12.053504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027678 0.000056000 0.000005531 2 6 0.000062263 -0.000009361 0.000025335 3 6 -0.000009053 0.000125135 0.000114861 4 6 -0.000011917 -0.000146045 -0.000090682 5 6 0.000002792 -0.000017912 -0.000048549 6 6 -0.000052075 0.000016120 0.000004598 7 1 -0.000012455 -0.000006905 -0.000005563 8 1 -0.000030769 -0.000013730 -0.000008798 9 1 -0.000015048 -0.000003759 -0.000015697 10 1 -0.000007840 -0.000022806 -0.000004722 11 1 -0.000005612 -0.000001986 -0.000016217 12 1 0.000012026 0.000006982 -0.000000297 13 1 0.000000307 0.000013323 0.000019469 14 1 0.000006891 0.000002915 0.000006806 15 1 0.000018667 -0.000004510 0.000012520 16 1 0.000014147 0.000006538 0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146045 RMS 0.000040131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154471 RMS 0.000022715 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00178 0.00192 0.00341 0.02458 0.02516 Eigenvalues --- 0.03705 0.03707 0.04688 0.05145 0.05213 Eigenvalues --- 0.05258 0.05269 0.05576 0.08666 0.09621 Eigenvalues --- 0.12447 0.12771 0.12919 0.13458 0.14122 Eigenvalues --- 0.14560 0.15815 0.16149 0.19845 0.20402 Eigenvalues --- 0.23407 0.23657 0.29805 0.32368 0.33632 Eigenvalues --- 0.36583 0.36736 0.37390 0.37712 0.39072 Eigenvalues --- 0.39332 0.39490 0.39534 0.39933 0.39940 Eigenvalues --- 0.74165 0.741771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 74.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126775 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48762 0.00003 0.00000 0.00004 0.00004 2.48766 R2 2.85310 0.00002 0.00000 0.00013 0.00013 2.85323 R3 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R4 2.02852 -0.00001 0.00000 -0.00003 -0.00003 2.02849 R5 2.03107 -0.00001 0.00000 -0.00003 -0.00003 2.03104 R6 2.93976 -0.00015 0.00000 -0.00072 -0.00072 2.93904 R7 2.05072 0.00001 0.00000 0.00005 0.00005 2.05077 R8 2.04964 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R9 2.85313 0.00002 0.00000 0.00010 0.00010 2.85323 R10 2.04964 -0.00001 0.00000 0.00000 0.00000 2.04963 R11 2.05072 0.00001 0.00000 0.00005 0.00005 2.05077 R12 2.48762 0.00003 0.00000 0.00004 0.00004 2.48766 R13 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02852 -0.00001 0.00000 -0.00003 -0.00003 2.02849 R15 2.03107 -0.00001 0.00000 -0.00003 -0.00003 2.03104 A1 2.17165 0.00000 0.00000 -0.00001 -0.00001 2.17164 A2 2.08627 0.00001 0.00000 0.00001 0.00001 2.08628 A3 2.02523 0.00000 0.00000 0.00001 0.00001 2.02523 A4 2.12707 -0.00001 0.00000 -0.00007 -0.00007 2.12699 A5 2.12664 0.00000 0.00000 0.00001 0.00001 2.12666 A6 2.02947 0.00001 0.00000 0.00006 0.00006 2.02953 A7 1.96147 -0.00003 0.00000 0.00008 0.00008 1.96155 A8 1.91769 0.00000 0.00000 -0.00015 -0.00015 1.91753 A9 1.91040 0.00000 0.00000 -0.00019 -0.00019 1.91021 A10 1.89005 0.00002 0.00000 0.00027 0.00027 1.89032 A11 1.89823 0.00002 0.00000 0.00021 0.00021 1.89844 A12 1.88428 -0.00001 0.00000 -0.00021 -0.00021 1.88407 A13 1.96143 -0.00002 0.00000 0.00012 0.00012 1.96155 A14 1.89824 0.00001 0.00000 0.00020 0.00020 1.89844 A15 1.89010 0.00002 0.00000 0.00023 0.00023 1.89032 A16 1.91035 0.00000 0.00000 -0.00014 -0.00014 1.91021 A17 1.91772 0.00000 0.00000 -0.00019 -0.00019 1.91753 A18 1.88429 -0.00001 0.00000 -0.00022 -0.00022 1.88407 A19 2.17162 0.00000 0.00000 0.00002 0.00002 2.17164 A20 2.02524 0.00000 0.00000 0.00000 0.00000 2.02523 A21 2.08629 0.00000 0.00000 -0.00001 -0.00001 2.08628 A22 2.12708 -0.00001 0.00000 -0.00009 -0.00009 2.12699 A23 2.12664 0.00000 0.00000 0.00002 0.00002 2.12666 A24 2.02946 0.00001 0.00000 0.00007 0.00007 2.02953 D1 -3.12686 -0.00004 0.00000 -0.00098 -0.00098 -3.12784 D2 0.01786 0.00001 0.00000 -0.00024 -0.00024 0.01762 D3 0.00424 -0.00002 0.00000 -0.00019 -0.00019 0.00405 D4 -3.13423 0.00003 0.00000 0.00055 0.00055 -3.13368 D5 1.90794 0.00001 0.00000 0.00188 0.00188 1.90982 D6 -2.26948 0.00002 0.00000 0.00216 0.00216 -2.26731 D7 -0.20316 0.00001 0.00000 0.00170 0.00170 -0.20146 D8 -1.22349 -0.00001 0.00000 0.00111 0.00111 -1.22238 D9 0.88228 0.00000 0.00000 0.00140 0.00140 0.88368 D10 2.94860 -0.00001 0.00000 0.00093 0.00093 2.94953 D11 1.11083 0.00000 0.00000 0.00014 0.00014 1.11097 D12 -3.05437 0.00000 0.00000 0.00018 0.00018 -3.05419 D13 -1.01084 0.00000 0.00000 0.00015 0.00015 -1.01068 D14 -1.01079 0.00000 0.00000 0.00010 0.00010 -1.01068 D15 1.10720 0.00000 0.00000 0.00014 0.00014 1.10734 D16 -3.13245 0.00000 0.00000 0.00011 0.00011 -3.13234 D17 -3.05429 -0.00001 0.00000 0.00009 0.00009 -3.05419 D18 -0.93630 -0.00001 0.00000 0.00013 0.00013 -0.93617 D19 1.10723 0.00000 0.00000 0.00010 0.00010 1.10734 D20 1.90743 0.00001 0.00000 0.00239 0.00239 1.90982 D21 -1.22412 0.00000 0.00000 0.00174 0.00174 -1.22238 D22 -0.20362 0.00000 0.00000 0.00216 0.00216 -0.20146 D23 2.94802 -0.00001 0.00000 0.00151 0.00151 2.94953 D24 -2.26993 0.00002 0.00000 0.00262 0.00262 -2.26731 D25 0.88171 0.00000 0.00000 0.00197 0.00197 0.88368 D26 -3.12715 -0.00002 0.00000 -0.00068 -0.00068 -3.12784 D27 0.01792 0.00000 0.00000 -0.00030 -0.00030 0.01762 D28 0.00406 -0.00001 0.00000 -0.00001 -0.00001 0.00405 D29 -3.13405 0.00002 0.00000 0.00037 0.00037 -3.13368 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 11:55:12 2011.