Entering Link 1 = C:\G03W\l1.exe PID= 2708. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 18-Feb-2010 ****************************************** %chk=cope_react_gauche3.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07478 B2 1.07343 B3 1.31641 B4 1.07568 B5 1.50987 B6 1.08462 B7 1.08524 B8 1.55522 B9 1.08525 B10 1.08462 B11 1.50983 B12 1.07568 B13 1.31638 B14 1.07478 B15 1.07346 A1 116.28518 A2 121.86771 A3 119.53513 A4 124.42461 A5 109.44147 A6 109.87156 A7 112.38588 A8 108.31105 A9 108.77631 A10 112.38664 A11 116.03831 A12 124.42729 A13 121.84388 A14 121.86624 D1 -179.76185 D2 0.22515 D3 -179.23921 D4 121.06343 D5 2.70351 D6 -117.97 D7 -57.89997 D8 -174.98456 D9 63.66382 D10 -70.0139 D11 109.44485 D12 1.016 D13 -179.21848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0846 estimate D2E/DX2 ! ! R7 R(6,8) 1.0852 estimate D2E/DX2 ! ! R8 R(6,9) 1.5552 estimate D2E/DX2 ! ! R9 R(9,10) 1.0852 estimate D2E/DX2 ! ! R10 R(9,11) 1.0846 estimate D2E/DX2 ! ! R11 R(9,12) 1.5098 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2852 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8467 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8677 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5351 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4246 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0383 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4415 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.8716 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3859 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9457 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7763 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3102 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3111 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7763 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3866 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9461 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8668 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4442 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0383 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4273 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5322 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8439 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8662 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2895 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5235 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0122 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2252 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2392 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.0634 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 2.7035 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.97 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.4179 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -176.7778 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.5487 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -57.9 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -174.9846 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6638 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4478 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -53.6368 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -174.9884 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.4686 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4468 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.9048 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0139 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4449 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 50.658 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -129.8833 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 169.0172 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -11.5241 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.016 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2185 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5429 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2226 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074777 3 1 0 0.962440 0.000000 -0.475358 4 6 0 -1.118228 -0.004647 -0.694598 5 1 0 -1.074828 -0.012250 -1.769375 6 6 0 -2.500435 0.011610 -0.087180 7 1 0 -3.038761 0.885342 -0.438179 8 1 0 -2.427632 0.075602 0.993728 9 6 0 -3.320611 -1.259764 -0.447220 10 1 0 -3.385369 -1.328910 -1.528323 11 1 0 -4.327005 -1.147628 -0.058632 12 6 0 -2.703581 -2.519432 0.111447 13 1 0 -1.779717 -2.833597 -0.341170 14 6 0 -3.215275 -3.224395 1.098393 15 1 0 -4.139584 -2.948644 1.572482 16 1 0 -2.734601 -4.108540 1.471956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073432 1.824612 0.000000 4 C 1.316405 2.093118 2.092192 0.000000 5 H 2.070288 3.040494 2.413522 1.075679 0.000000 6 C 2.501981 2.757255 3.484583 1.509873 2.205154 7 H 3.195293 3.508124 4.098148 2.132200 2.536688 8 H 2.624235 2.430161 3.695473 2.138089 3.077748 9 C 3.579590 3.863928 4.464563 2.546960 2.889277 10 H 3.944933 4.472455 4.666710 2.754759 2.670262 11 H 4.476993 4.617861 5.428531 3.465128 3.846087 12 C 3.697203 3.819018 4.486824 3.080129 3.532179 13 H 3.363490 3.633397 3.945467 2.926677 3.239851 14 C 4.684142 4.553600 5.506970 4.240189 4.808688 15 H 5.320090 5.106699 6.238494 4.789088 5.402143 16 H 5.150223 4.951353 5.860055 4.914118 5.480936 6 7 8 9 10 6 C 0.000000 7 H 1.084621 0.000000 8 H 1.085245 1.754854 0.000000 9 C 1.555220 2.163562 2.157995 0.000000 10 H 2.158007 2.492281 3.041488 1.085245 0.000000 11 H 2.163564 2.436514 2.492262 1.084623 1.754860 12 C 2.546938 3.465100 2.754772 1.509833 2.137994 13 H 2.946039 3.927481 3.265759 2.205119 2.500306 14 C 3.519703 4.391144 3.394306 2.501958 3.243676 15 H 3.768871 4.466992 3.523038 2.757214 3.578738 16 H 4.411505 5.355370 4.222556 3.484561 4.141439 11 12 13 14 15 11 H 0.000000 12 C 2.132200 0.000000 13 H 3.067734 1.075679 0.000000 14 C 2.624426 1.316384 2.070239 0.000000 15 H 2.437071 2.093072 3.040439 1.074778 0.000000 16 H 3.693974 2.092179 2.413443 1.073456 1.824676 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 2.234150 -0.988462 0.140586 2 1 0 1.977354 -1.424898 1.088598 3 1 0 2.968548 -1.512789 -0.440788 4 6 0 1.675423 0.124611 -0.285813 5 1 0 1.954695 0.524679 -1.244478 6 6 0 0.650501 0.916782 0.489891 7 1 0 1.021295 1.922524 0.655411 8 1 0 0.485649 0.457427 1.459207 9 6 0 -0.715326 1.002088 -0.248993 10 1 0 -0.548980 1.452801 -1.222103 11 1 0 -1.375955 1.653701 0.312591 12 6 0 -1.365093 -0.350700 -0.414413 13 1 0 -0.889041 -1.021618 -1.107471 14 6 0 -2.442651 -0.742816 0.232100 15 1 0 -2.952003 -0.100595 0.927270 16 1 0 -2.863583 -1.720254 0.091610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6145828 1.9930393 1.7048790 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 217.9645298435 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) = -231.692224722 A.U. after 12 cycles Convg = 0.2758D-08 -V/T = 2.0018 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 -- -11.17224 -11.16878 -11.16819 -11.16798 -11.15768 Alpha occ. eigenvalues -- -11.15454 -1.09877 -1.04963 -0.97638 -0.86557 Alpha occ. eigenvalues -- -0.76718 -0.74486 -0.65509 -0.63633 -0.59997 Alpha occ. eigenvalues -- -0.59358 -0.55204 -0.52240 -0.50410 -0.47504 Alpha occ. eigenvalues -- -0.46366 -0.36889 -0.35275 Alpha virt. eigenvalues -- 0.18779 0.19247 0.29014 0.29903 0.30511 Alpha virt. eigenvalues -- 0.31160 0.33438 0.36281 0.36507 0.37320 Alpha virt. eigenvalues -- 0.38086 0.38727 0.44006 0.50267 0.52651 Alpha virt. eigenvalues -- 0.59932 0.60602 0.85823 0.88084 0.94353 Alpha virt. eigenvalues -- 0.94733 0.96636 1.01306 1.03095 1.04049 Alpha virt. eigenvalues -- 1.09111 1.09460 1.11705 1.11912 1.14483 Alpha virt. eigenvalues -- 1.17463 1.19624 1.29224 1.31614 1.34772 Alpha virt. eigenvalues -- 1.34902 1.38288 1.39588 1.40779 1.43441 Alpha virt. eigenvalues -- 1.44852 1.52632 1.59269 1.63886 1.64191 Alpha virt. eigenvalues -- 1.74940 1.76643 1.99865 2.10036 2.32272 Alpha virt. eigenvalues -- 2.49447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193326 0.399455 0.395855 0.542989 -0.041436 -0.079888 2 H 0.399455 0.464765 -0.021550 -0.054004 0.002293 -0.001874 3 H 0.395855 -0.021550 0.467948 -0.051727 -0.002064 0.002632 4 C 0.542989 -0.054004 -0.051727 5.287927 0.397973 0.271321 5 H -0.041436 0.002293 -0.002064 0.397973 0.460130 -0.039375 6 C -0.079888 -0.001874 0.002632 0.271321 -0.039375 5.449085 7 H 0.000963 0.000065 -0.000063 -0.048372 -0.000563 0.385934 8 H 0.001728 0.002302 0.000067 -0.049658 0.002192 0.388804 9 C 0.000662 0.000010 -0.000072 -0.088599 0.000041 0.248064 10 H 0.000130 0.000005 0.000001 -0.001094 0.001753 -0.048898 11 H -0.000050 -0.000001 0.000001 0.003552 -0.000036 -0.038669 12 C 0.000575 0.000080 0.000006 -0.000357 0.000147 -0.089003 13 H 0.000862 0.000011 0.000019 0.003141 0.000042 -0.000620 14 C 0.000049 0.000009 0.000001 0.000136 0.000002 0.000340 15 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000029 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000063 7 8 9 10 11 12 1 C 0.000963 0.001728 0.000662 0.000130 -0.000050 0.000575 2 H 0.000065 0.002302 0.000010 0.000005 -0.000001 0.000080 3 H -0.000063 0.000067 -0.000072 0.000001 0.000001 0.000006 4 C -0.048372 -0.049658 -0.088599 -0.001094 0.003552 -0.000357 5 H -0.000563 0.002192 0.000041 0.001753 -0.000036 0.000147 6 C 0.385934 0.388804 0.248064 -0.048898 -0.038669 -0.089003 7 H 0.505000 -0.022032 -0.044470 -0.000710 -0.001847 0.004034 8 H -0.022032 0.493203 -0.043085 0.003272 -0.001101 -0.000307 9 C -0.044470 -0.043085 5.458744 0.384209 0.393531 0.268562 10 H -0.000710 0.003272 0.384209 0.514555 -0.022833 -0.047129 11 H -0.001847 -0.001101 0.393531 -0.022833 0.493025 -0.050611 12 C 0.004034 -0.000307 0.268562 -0.047129 -0.050611 5.283734 13 H -0.000007 0.000185 -0.038235 -0.000647 0.002155 0.397180 14 C -0.000030 0.001382 -0.081759 0.001503 0.001516 0.541816 15 H -0.000002 0.000090 -0.001862 0.000061 0.002362 -0.055163 16 H 0.000001 -0.000013 0.002612 -0.000062 0.000052 -0.051104 13 14 15 16 1 C 0.000862 0.000049 -0.000001 0.000000 2 H 0.000011 0.000009 0.000000 0.000000 3 H 0.000019 0.000001 0.000000 0.000000 4 C 0.003141 0.000136 -0.000001 0.000001 5 H 0.000042 0.000002 0.000000 0.000000 6 C -0.000620 0.000340 0.000029 -0.000063 7 H -0.000007 -0.000030 -0.000002 0.000001 8 H 0.000185 0.001382 0.000090 -0.000013 9 C -0.038235 -0.081759 -0.001862 0.002612 10 H -0.000647 0.001503 0.000061 -0.000062 11 H 0.002155 0.001516 0.002362 0.000052 12 C 0.397180 0.541816 -0.055163 -0.051104 13 H 0.445725 -0.040578 0.002251 -0.002021 14 C -0.040578 5.199385 0.399725 0.396711 15 H 0.002251 0.399725 0.473064 -0.021926 16 H -0.002021 0.396711 -0.021926 0.466625 Mulliken atomic charges: 1 1 C -0.415219 2 H 0.208434 3 H 0.208947 4 C -0.213229 5 H 0.218900 6 C -0.447819 7 H 0.222101 8 H 0.222972 9 C -0.458354 10 H 0.215884 11 H 0.218953 12 C -0.202458 13 H 0.230536 14 C -0.420208 15 H 0.201373 16 H 0.209187 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002163 2 H 0.000000 3 H 0.000000 4 C 0.005671 5 H 0.000000 6 C -0.002746 7 H 0.000000 8 H 0.000000 9 C -0.023517 10 H 0.000000 11 H 0.000000 12 C 0.028077 13 H 0.000000 14 C -0.009647 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 759.7703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1255 Y= 0.2866 Z= -0.0593 Tot= 0.3184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4197 YY= -37.6480 ZZ= -38.5479 XY= -0.4933 XZ= -2.2939 YZ= 0.0359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5478 YY= 1.2239 ZZ= 0.3239 XY= -0.4933 XZ= -2.2939 YZ= 0.0359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1858 YYY= -0.2846 ZZZ= -0.2283 XYY= 0.0764 XXY= -5.7987 XXZ= 1.5706 XZZ= 2.4455 YZZ= 0.3823 YYZ= -0.0745 XYZ= -2.0600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.8752 YYYY= -220.1506 ZZZZ= -96.0094 XXXY= -7.2234 XXXZ= -31.5496 YYYX= 3.1217 YYYZ= 1.7183 ZZZX= -3.5713 ZZZY= -2.1228 XXYY= -144.5859 XXZZ= -138.8418 YYZZ= -52.4671 XXYZ= 1.8404 YYXZ= 0.7059 ZZXY= -2.5026 N-N= 2.179645298435D+02 E-N=-9.741595175809D+02 KE= 2.312773196676D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591055 -0.000855249 -0.000078743 2 1 -0.000161751 0.000567881 -0.000343789 3 1 0.000058072 -0.000362889 -0.000101146 4 6 0.000083765 0.001350639 0.001960201 5 1 -0.000873729 0.000055279 -0.001108295 6 6 0.001478587 -0.004305446 0.003515713 7 1 -0.000832439 0.000605407 -0.000945085 8 1 0.000345090 0.000857767 -0.001063910 9 6 -0.000180739 0.001303820 -0.000093198 10 1 -0.001023083 -0.000973122 -0.000831391 11 1 -0.000117902 0.000192487 -0.000769603 12 6 0.001099781 -0.000140107 -0.000734244 13 1 0.000215955 0.001306674 0.000687758 14 6 -0.000639588 0.000336867 -0.000251976 15 1 -0.000040554 0.000009938 0.000259465 16 1 -0.000002519 0.000050053 -0.000101757 ------------------------------------------------------------------- Cartesian Forces: Max 0.004305446 RMS 0.001081309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003353083 RMS 0.000771976 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 --- 0.00230 0.00635 0.00636 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27212 0.31363 0.31367 Eigenvalues --- 0.35368 0.35368 0.35442 0.35442 0.36521 Eigenvalues --- 0.36521 0.36633 0.36633 0.36797 0.36800 Eigenvalues --- 0.62836 0.628411000.000001000.000001000.00000 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=-5.21614209D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05954832 RMS(Int)= 0.00171214 Iteration 2 RMS(Cart)= 0.00216035 RMS(Int)= 0.00003400 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00003397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 -0.00034 0.00000 -0.00094 -0.00094 2.03010 R2 2.02849 0.00010 0.00000 0.00026 0.00026 2.02876 R3 2.48764 0.00014 0.00000 0.00022 0.00022 2.48786 R4 2.03274 0.00107 0.00000 0.00293 0.00293 2.03567 R5 2.85325 -0.00042 0.00000 -0.00133 -0.00133 2.85192 R6 2.04964 0.00121 0.00000 0.00340 0.00340 2.05304 R7 2.05082 -0.00099 0.00000 -0.00278 -0.00278 2.04803 R8 2.93894 -0.00092 0.00000 -0.00337 -0.00337 2.93557 R9 2.05082 0.00095 0.00000 0.00269 0.00269 2.05350 R10 2.04964 -0.00015 0.00000 -0.00041 -0.00041 2.04923 R11 2.85317 -0.00110 0.00000 -0.00349 -0.00349 2.84968 R12 2.03274 -0.00049 0.00000 -0.00133 -0.00133 2.03141 R13 2.48761 -0.00002 0.00000 -0.00003 -0.00003 2.48758 R14 2.03104 0.00015 0.00000 0.00041 0.00041 2.03145 R15 2.02854 -0.00008 0.00000 -0.00021 -0.00021 2.02833 A1 2.02956 0.00015 0.00000 0.00096 0.00095 2.03051 A2 2.12663 -0.00017 0.00000 -0.00106 -0.00106 2.12556 A3 2.12699 0.00002 0.00000 0.00012 0.00011 2.12711 A4 2.08628 0.00010 0.00000 0.00207 0.00202 2.08830 A5 2.17162 0.00167 0.00000 0.00763 0.00757 2.17919 A6 2.02525 -0.00177 0.00000 -0.00955 -0.00960 2.01565 A7 1.91011 0.00019 0.00000 -0.00733 -0.00744 1.90268 A8 1.91762 0.00015 0.00000 0.00619 0.00618 1.92380 A9 1.96150 -0.00109 0.00000 -0.00547 -0.00556 1.95595 A10 1.88401 -0.00015 0.00000 0.00113 0.00119 1.88520 A11 1.89850 -0.00040 0.00000 -0.00977 -0.00985 1.88866 A12 1.89037 0.00133 0.00000 0.01554 0.01555 1.90591 A13 1.89038 0.00159 0.00000 0.00908 0.00906 1.89944 A14 1.89850 0.00111 0.00000 0.00659 0.00659 1.90510 A15 1.96152 -0.00335 0.00000 -0.01488 -0.01486 1.94666 A16 1.88402 -0.00096 0.00000 -0.00550 -0.00553 1.87848 A17 1.91754 0.00056 0.00000 -0.00046 -0.00043 1.91711 A18 1.91016 0.00114 0.00000 0.00549 0.00552 1.91568 A19 2.02525 -0.00031 0.00000 -0.00249 -0.00255 2.02270 A20 2.17167 -0.00058 0.00000 -0.00267 -0.00273 2.16894 A21 2.08623 0.00089 0.00000 0.00499 0.00492 2.09115 A22 2.12658 0.00025 0.00000 0.00155 0.00154 2.12812 A23 2.12697 -0.00020 0.00000 -0.00122 -0.00122 2.12574 A24 2.02963 -0.00005 0.00000 -0.00031 -0.00031 2.02932 D1 -3.13328 -0.00031 0.00000 -0.00489 -0.00485 -3.13813 D2 0.01767 -0.00067 0.00000 -0.02531 -0.02534 -0.00768 D3 0.00393 -0.00014 0.00000 0.00058 0.00062 0.00455 D4 -3.12831 -0.00049 0.00000 -0.01984 -0.01988 3.13500 D5 2.11296 0.00060 0.00000 0.02507 0.02502 2.13798 D6 0.04719 0.00058 0.00000 0.02441 0.02439 0.07158 D7 -2.05896 -0.00049 0.00000 0.00403 0.00402 -2.05494 D8 -1.01958 0.00025 0.00000 0.00524 0.00524 -1.01434 D9 -3.08535 0.00023 0.00000 0.00458 0.00461 -3.08075 D10 1.09168 -0.00084 0.00000 -0.01581 -0.01576 1.07592 D11 -1.01055 0.00078 0.00000 0.07234 0.07234 -0.93820 D12 -3.05406 0.00045 0.00000 0.07027 0.07024 -2.98382 D13 1.11114 0.00042 0.00000 0.06845 0.06843 1.17957 D14 1.10737 0.00004 0.00000 0.05281 0.05286 1.16024 D15 -0.93614 -0.00030 0.00000 0.05074 0.05076 -0.88538 D16 -3.05412 -0.00032 0.00000 0.04892 0.04895 -3.00517 D17 -3.13232 0.00037 0.00000 0.05739 0.05739 -3.07493 D18 1.10736 0.00004 0.00000 0.05532 0.05529 1.16264 D19 -1.01063 0.00001 0.00000 0.05351 0.05348 -0.95715 D20 -1.22197 0.00053 0.00000 0.07009 0.07006 -1.15192 D21 1.91017 0.00016 0.00000 0.04908 0.04908 1.95926 D22 0.88415 0.00070 0.00000 0.07142 0.07141 0.95556 D23 -2.26689 0.00033 0.00000 0.05041 0.05044 -2.21645 D24 2.94991 0.00054 0.00000 0.06774 0.06773 3.01763 D25 -0.20113 0.00018 0.00000 0.04674 0.04675 -0.15438 D26 0.01773 0.00006 0.00000 0.00671 0.00674 0.02447 D27 -3.12795 0.00016 0.00000 0.00979 0.00982 -3.11813 D28 -3.13362 -0.00033 0.00000 -0.01502 -0.01505 3.13452 D29 0.00388 -0.00023 0.00000 -0.01194 -0.01197 -0.00808 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.222137 0.001800 NO RMS Displacement 0.059532 0.001200 NO Predicted change in Energy=-2.755330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014109 0.007030 -0.039356 2 1 0 0.046444 -0.006882 1.034349 3 1 0 0.961446 0.012729 -0.544405 4 6 0 -1.125326 0.017706 -0.698746 5 1 0 -1.117621 0.028342 -1.775896 6 6 0 -2.492197 0.002546 -0.059192 7 1 0 -3.048401 0.874443 -0.391970 8 1 0 -2.401712 0.054376 1.019552 9 6 0 -3.302360 -1.265942 -0.443566 10 1 0 -3.331507 -1.348643 -1.526689 11 1 0 -4.323251 -1.155250 -0.095054 12 6 0 -2.693721 -2.512040 0.148731 13 1 0 -1.722267 -2.782608 -0.223620 14 6 0 -3.259611 -3.238288 1.089560 15 1 0 -4.226755 -2.995215 1.491017 16 1 0 -2.780459 -4.107558 1.498035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074281 0.000000 3 H 1.073571 1.824850 0.000000 4 C 1.316519 2.092192 2.092478 0.000000 5 H 2.072882 3.042000 2.416471 1.077230 0.000000 6 C 2.506389 2.764167 3.487576 1.509171 2.199363 7 H 3.202454 3.519827 4.104225 2.127517 2.521716 8 H 2.638128 2.448967 3.709249 2.140807 3.076377 9 C 3.575306 3.870911 4.452551 2.540147 2.867639 10 H 3.904249 4.446324 4.609519 2.723901 2.619062 11 H 4.490734 4.657095 5.430849 3.459335 3.808173 12 C 3.703166 3.816889 4.496125 3.094785 3.555533 13 H 3.291054 3.523560 3.888332 2.902385 3.267506 14 C 4.745923 4.623314 5.572816 4.284239 4.844567 15 H 5.416682 5.234397 6.333096 4.846815 5.429671 16 H 5.206056 5.002192 5.928759 4.958136 5.530761 6 7 8 9 10 6 C 0.000000 7 H 1.086420 0.000000 8 H 1.083772 1.755879 0.000000 9 C 1.553439 2.156016 2.166823 0.000000 10 H 2.164187 2.511941 3.052265 1.086666 0.000000 11 H 2.166688 2.415172 2.529398 1.084404 1.752294 12 C 2.531203 3.447669 2.725819 1.507984 2.137123 13 H 2.894290 3.893712 3.171056 2.201215 2.518710 14 C 3.523005 4.376539 3.403311 2.498490 3.228109 15 H 3.794524 4.461884 3.585117 2.754542 3.552354 16 H 4.404657 5.335189 4.206434 3.480945 4.130887 11 12 13 14 15 11 H 0.000000 12 C 2.134403 0.000000 13 H 3.070821 1.074977 0.000000 14 C 2.621772 1.316369 2.072562 0.000000 15 H 2.431132 2.094130 3.042637 1.074997 0.000000 16 H 3.692460 2.091369 2.416477 1.073344 1.824589 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 2.258117 -0.975044 0.129262 2 1 0 2.007034 -1.432729 1.068178 3 1 0 2.998359 -1.478565 -0.463243 4 6 0 1.689509 0.142719 -0.271377 5 1 0 1.964970 0.570139 -1.221039 6 6 0 0.638187 0.900906 0.501586 7 1 0 0.989401 1.913965 0.676708 8 1 0 0.470990 0.432952 1.464719 9 6 0 -0.708582 0.980274 -0.268535 10 1 0 -0.522934 1.387694 -1.258680 11 1 0 -1.374138 1.663006 0.248035 12 6 0 -1.359517 -0.374864 -0.386433 13 1 0 -0.835628 -1.096669 -0.986527 14 6 0 -2.479830 -0.713987 0.215832 15 1 0 -3.027895 -0.021642 0.828941 16 1 0 -2.897465 -1.698179 0.120891 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8124215 1.9641849 1.6890721 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 217.9476291465 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) = -231.692518334 A.U. after 11 cycles Convg = 0.3956D-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 0.000113036 -0.000038129 -0.000303941 2 1 -0.000038465 -0.000025993 0.000097518 3 1 -0.000089134 0.000124775 -0.000020972 4 6 0.000405928 -0.000920942 0.000504591 5 1 -0.000241633 0.000224344 0.000006437 6 6 -0.000142326 0.000596447 -0.000944553 7 1 -0.000029123 0.000545477 0.000208686 8 1 -0.000236760 -0.000103998 -0.000294360 9 6 0.000414652 -0.000219039 0.000199921 10 1 -0.000183103 0.000232195 -0.000026096 11 1 0.000100803 -0.000014775 0.000074756 12 6 -0.000125493 -0.000256397 0.000789264 13 1 0.000112964 0.000382612 0.000012937 14 6 -0.000101054 -0.000330364 -0.000221852 15 1 0.000051356 -0.000081023 -0.000125966 16 1 -0.000011648 -0.000115189 0.000043632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944553 RMS 0.000313542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000831977 RMS 0.000260335 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= 1.07D+00 RLast= 2.40D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00250 0.00436 0.00636 0.01706 0.01813 Eigenvalues --- 0.03184 0.03195 0.03195 0.03247 0.04149 Eigenvalues --- 0.04579 0.05423 0.05466 0.09179 0.09195 Eigenvalues --- 0.12705 0.13221 0.15657 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.20761 0.21993 Eigenvalues --- 0.21995 0.23642 0.27249 0.31358 0.31771 Eigenvalues --- 0.35154 0.35395 0.35420 0.35442 0.36521 Eigenvalues --- 0.36545 0.36632 0.36688 0.36798 0.36827 Eigenvalues --- 0.62839 0.628541000.000001000.000001000.00000 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=-1.44158062D-04. Quartic linear search produced a step of 0.13627. Iteration 1 RMS(Cart)= 0.03774566 RMS(Int)= 0.00090928 Iteration 2 RMS(Cart)= 0.00133660 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00010 -0.00013 0.00017 0.00004 2.03014 R2 2.02876 -0.00007 0.00004 -0.00017 -0.00014 2.02862 R3 2.48786 -0.00013 0.00003 -0.00020 -0.00017 2.48769 R4 2.03567 -0.00001 0.00040 0.00038 0.00078 2.03645 R5 2.85192 0.00001 -0.00018 -0.00015 -0.00033 2.85159 R6 2.05304 0.00039 0.00046 0.00171 0.00217 2.05521 R7 2.04803 -0.00032 -0.00038 -0.00140 -0.00178 2.04625 R8 2.93557 0.00001 -0.00046 -0.00043 -0.00088 2.93469 R9 2.05350 0.00001 0.00037 0.00041 0.00078 2.05428 R10 2.04923 -0.00007 -0.00006 -0.00029 -0.00034 2.04888 R11 2.84968 0.00050 -0.00048 0.00131 0.00083 2.85051 R12 2.03141 0.00000 -0.00018 -0.00018 -0.00036 2.03105 R13 2.48758 0.00010 0.00000 0.00018 0.00017 2.48775 R14 2.03145 -0.00011 0.00006 -0.00029 -0.00023 2.03122 R15 2.02833 0.00010 -0.00003 0.00029 0.00026 2.02859 A1 2.03051 0.00007 0.00013 0.00062 0.00075 2.03126 A2 2.12556 -0.00001 -0.00014 -0.00025 -0.00039 2.12517 A3 2.12711 -0.00006 0.00002 -0.00038 -0.00037 2.12674 A4 2.08830 -0.00001 0.00027 0.00073 0.00100 2.08930 A5 2.17919 0.00051 0.00103 0.00366 0.00468 2.18387 A6 2.01565 -0.00050 -0.00131 -0.00433 -0.00565 2.01000 A7 1.90268 0.00017 -0.00101 0.00204 0.00101 1.90369 A8 1.92380 0.00038 0.00084 0.00070 0.00154 1.92533 A9 1.95595 -0.00083 -0.00076 -0.00502 -0.00579 1.95016 A10 1.88520 -0.00023 0.00016 -0.00126 -0.00110 1.88410 A11 1.88866 0.00065 -0.00134 0.00565 0.00430 1.89296 A12 1.90591 -0.00011 0.00212 -0.00188 0.00023 1.90615 A13 1.89944 -0.00044 0.00123 -0.00385 -0.00262 1.89682 A14 1.90510 0.00021 0.00090 0.00401 0.00492 1.91001 A15 1.94666 0.00020 -0.00202 -0.00076 -0.00279 1.94387 A16 1.87848 0.00001 -0.00075 -0.00155 -0.00231 1.87618 A17 1.91711 0.00016 -0.00006 0.00063 0.00057 1.91767 A18 1.91568 -0.00014 0.00075 0.00147 0.00223 1.91791 A19 2.02270 -0.00060 -0.00035 -0.00395 -0.00430 2.01840 A20 2.16894 0.00059 -0.00037 0.00270 0.00232 2.17126 A21 2.09115 0.00001 0.00067 0.00140 0.00206 2.09321 A22 2.12812 -0.00005 0.00021 -0.00014 0.00007 2.12819 A23 2.12574 0.00008 -0.00017 0.00038 0.00021 2.12595 A24 2.02932 -0.00003 -0.00004 -0.00025 -0.00029 2.02903 D1 -3.13813 -0.00005 -0.00066 -0.00480 -0.00546 3.13960 D2 -0.00768 0.00009 -0.00345 0.00225 -0.00121 -0.00888 D3 0.00455 0.00003 0.00008 -0.00104 -0.00096 0.00359 D4 3.13500 0.00018 -0.00271 0.00601 0.00330 3.13829 D5 2.13798 -0.00013 0.00341 0.00628 0.00969 2.14766 D6 0.07158 -0.00017 0.00332 0.00617 0.00950 0.08108 D7 -2.05494 0.00027 0.00055 0.01153 0.01208 -2.04286 D8 -1.01434 0.00001 0.00071 0.01309 0.01380 -1.00054 D9 -3.08075 -0.00003 0.00063 0.01298 0.01361 -3.06713 D10 1.07592 0.00041 -0.00215 0.01834 0.01620 1.09212 D11 -0.93820 -0.00017 0.00986 -0.00623 0.00362 -0.93458 D12 -2.98382 -0.00004 0.00957 -0.00445 0.00512 -2.97870 D13 1.17957 -0.00013 0.00932 -0.00851 0.00081 1.18039 D14 1.16024 -0.00004 0.00720 -0.00307 0.00414 1.16437 D15 -0.88538 0.00008 0.00692 -0.00129 0.00563 -0.87975 D16 -3.00517 -0.00001 0.00667 -0.00535 0.00133 -3.00384 D17 -3.07493 -0.00001 0.00782 -0.00244 0.00538 -3.06954 D18 1.16264 0.00011 0.00753 -0.00065 0.00688 1.16952 D19 -0.95715 0.00002 0.00729 -0.00472 0.00257 -0.95458 D20 -1.15192 0.00044 0.00955 0.05959 0.06914 -1.08278 D21 1.95926 0.00057 0.00669 0.06553 0.07222 2.03147 D22 0.95556 0.00012 0.00973 0.05467 0.06440 1.01997 D23 -2.21645 0.00025 0.00687 0.06061 0.06748 -2.14897 D24 3.01763 0.00014 0.00923 0.05404 0.06327 3.08090 D25 -0.15438 0.00027 0.00637 0.05998 0.06635 -0.08803 D26 0.02447 0.00003 0.00092 -0.00019 0.00072 0.02520 D27 -3.11813 -0.00010 0.00134 -0.00439 -0.00305 -3.12119 D28 3.13452 0.00016 -0.00205 0.00588 0.00383 3.13835 D29 -0.00808 0.00003 -0.00163 0.00168 0.00005 -0.00804 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.150366 0.001800 NO RMS Displacement 0.037670 0.001200 NO Predicted change in Energy=-7.841373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018466 -0.000730 -0.056668 2 1 0 0.061048 -0.011545 1.016737 3 1 0 0.960480 -0.000184 -0.571458 4 6 0 -1.127332 0.017125 -0.704597 5 1 0 -1.131382 0.029455 -1.782164 6 6 0 -2.490681 0.013689 -0.057808 7 1 0 -3.047095 0.884458 -0.396879 8 1 0 -2.396038 0.076653 1.019040 9 6 0 -3.298790 -1.260263 -0.426217 10 1 0 -3.325799 -1.354467 -1.508868 11 1 0 -4.321376 -1.150664 -0.082932 12 6 0 -2.683396 -2.496405 0.180898 13 1 0 -1.685117 -2.726654 -0.144050 14 6 0 -3.274954 -3.258754 1.076414 15 1 0 -4.270994 -3.056696 1.426320 16 1 0 -2.790228 -4.120271 1.494980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074303 0.000000 3 H 1.073498 1.825232 0.000000 4 C 1.316429 2.091904 2.092124 0.000000 5 H 2.073740 3.042600 2.417142 1.077644 0.000000 6 C 2.509189 2.768863 3.489203 1.508996 2.195756 7 H 3.208889 3.530111 4.107764 2.128954 2.513961 8 H 2.644422 2.458669 3.715077 2.141047 3.073812 9 C 3.567517 3.863925 4.444128 2.534649 2.863498 10 H 3.889164 4.433153 4.591841 2.713185 2.608715 11 H 4.489685 4.659668 5.427731 3.457183 3.802122 12 C 3.685769 3.795408 4.480512 3.085980 3.555605 13 H 3.215664 3.430500 3.823022 2.855462 3.253641 14 C 4.769194 4.655839 5.592197 4.302984 4.855789 15 H 5.471531 5.311053 6.379788 4.885877 5.447555 16 H 5.221781 5.023954 5.942482 4.972063 5.541811 6 7 8 9 10 6 C 0.000000 7 H 1.087568 0.000000 8 H 1.082831 1.755349 0.000000 9 C 1.552971 2.159638 2.165888 0.000000 10 H 2.162140 2.515349 3.050062 1.087078 0.000000 11 H 2.169745 2.421585 2.535267 1.084222 1.751000 12 C 2.528773 3.449107 2.721339 1.508426 2.138227 13 H 2.857596 3.867691 3.117165 2.198605 2.537216 14 C 3.551117 4.403262 3.449743 2.500487 3.211320 15 H 3.847001 4.511615 3.674128 2.757580 3.522258 16 H 4.426116 5.356531 4.242179 3.482712 4.118205 11 12 13 14 15 11 H 0.000000 12 C 2.136260 0.000000 13 H 3.072026 1.074787 0.000000 14 C 2.623571 1.316460 2.073704 0.000000 15 H 2.431736 2.094151 3.043312 1.074875 0.000000 16 H 3.694968 2.091689 2.418648 1.073484 1.824438 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 2.257459 -0.977075 0.129409 2 1 0 2.011684 -1.426479 1.073739 3 1 0 2.993864 -1.485489 -0.463567 4 6 0 1.690232 0.139926 -0.275003 5 1 0 1.963027 0.562860 -1.227908 6 6 0 0.646844 0.911991 0.494623 7 1 0 0.999883 1.928868 0.649956 8 1 0 0.487128 0.462043 1.466509 9 6 0 -0.704021 0.971767 -0.269123 10 1 0 -0.521724 1.356389 -1.269409 11 1 0 -1.370545 1.665771 0.230520 12 6 0 -1.349050 -0.389226 -0.352688 13 1 0 -0.789879 -1.137128 -0.884794 14 6 0 -2.503204 -0.700493 0.198772 15 1 0 -3.087454 0.020952 0.740551 16 1 0 -2.915546 -1.689128 0.128466 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8779230 1.9583657 1.6803306 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 217.9427923777 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) = -231.692617065 A.U. after 11 cycles Convg = 0.2230D-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 -0.000136442 0.000263003 -0.000054082 2 1 0.000024368 -0.000144174 0.000112695 3 1 -0.000048920 -0.000030918 0.000002649 4 6 0.000062193 0.000129154 -0.000542863 5 1 0.000203777 -0.000045466 0.000237088 6 6 -0.000345581 0.000880939 -0.000894290 7 1 0.000358304 -0.000335661 0.000248127 8 1 -0.000073371 -0.000021321 0.000462903 9 6 0.000344504 -0.000353555 -0.000224838 10 1 0.000001771 -0.000058053 0.000083446 11 1 0.000095199 0.000036903 0.000384660 12 6 -0.000666102 -0.000154469 0.000514744 13 1 0.000149299 0.000084012 0.000082111 14 6 -0.000072449 -0.000320543 -0.000476046 15 1 0.000100651 0.000093732 0.000102048 16 1 0.000002799 -0.000023584 -0.000038350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894290 RMS 0.000301341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001192519 RMS 0.000241780 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= 1.26D+00 RLast= 1.69D-01 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00198 0.00302 0.00640 0.01724 0.01809 Eigenvalues --- 0.03191 0.03195 0.03246 0.03282 0.04246 Eigenvalues --- 0.04628 0.05428 0.05475 0.09142 0.09168 Eigenvalues --- 0.12712 0.13155 0.15900 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16127 0.21877 0.21991 Eigenvalues --- 0.22535 0.25893 0.28475 0.31443 0.31754 Eigenvalues --- 0.35394 0.35408 0.35442 0.36368 0.36521 Eigenvalues --- 0.36624 0.36640 0.36797 0.36809 0.38004 Eigenvalues --- 0.62846 0.629021000.000001000.000001000.00000 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=-5.02136064D-05. Quartic linear search produced a step of 0.39077. Iteration 1 RMS(Cart)= 0.03589760 RMS(Int)= 0.00064139 Iteration 2 RMS(Cart)= 0.00099771 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 0.00012 0.00002 0.00027 0.00029 2.03043 R2 2.02862 -0.00004 -0.00005 -0.00011 -0.00016 2.02846 R3 2.48769 -0.00011 -0.00007 -0.00019 -0.00026 2.48744 R4 2.03645 -0.00024 0.00031 -0.00048 -0.00017 2.03628 R5 2.85159 0.00020 -0.00013 0.00067 0.00055 2.85213 R6 2.05521 -0.00053 0.00085 -0.00165 -0.00081 2.05440 R7 2.04625 0.00045 -0.00069 0.00143 0.00074 2.04699 R8 2.93469 0.00049 -0.00035 0.00197 0.00163 2.93631 R9 2.05428 -0.00008 0.00030 0.00006 0.00036 2.05464 R10 2.04888 0.00004 -0.00013 0.00010 -0.00003 2.04885 R11 2.85051 0.00014 0.00033 -0.00003 0.00030 2.85081 R12 2.03105 0.00010 -0.00014 0.00017 0.00003 2.03109 R13 2.48775 -0.00015 0.00007 -0.00034 -0.00027 2.48748 R14 2.03122 -0.00004 -0.00009 -0.00007 -0.00016 2.03106 R15 2.02859 0.00001 0.00010 -0.00004 0.00007 2.02866 A1 2.03126 0.00000 0.00029 0.00009 0.00038 2.03164 A2 2.12517 0.00004 -0.00015 0.00023 0.00008 2.12525 A3 2.12674 -0.00004 -0.00014 -0.00030 -0.00044 2.12630 A4 2.08930 -0.00006 0.00039 -0.00059 -0.00020 2.08909 A5 2.18387 -0.00030 0.00183 -0.00104 0.00078 2.18465 A6 2.01000 0.00036 -0.00221 0.00162 -0.00059 2.00941 A7 1.90369 -0.00021 0.00040 -0.00230 -0.00190 1.90179 A8 1.92533 -0.00003 0.00060 0.00107 0.00166 1.92700 A9 1.95016 0.00043 -0.00226 0.00266 0.00039 1.95055 A10 1.88410 0.00002 -0.00043 -0.00104 -0.00147 1.88263 A11 1.89296 0.00003 0.00168 -0.00070 0.00098 1.89394 A12 1.90615 -0.00025 0.00009 0.00016 0.00025 1.90639 A13 1.89682 -0.00035 -0.00102 0.00054 -0.00049 1.89633 A14 1.91001 -0.00036 0.00192 -0.00218 -0.00026 1.90976 A15 1.94387 0.00119 -0.00109 0.00528 0.00418 1.94806 A16 1.87618 0.00028 -0.00090 0.00068 -0.00022 1.87596 A17 1.91767 -0.00032 0.00022 -0.00091 -0.00070 1.91698 A18 1.91791 -0.00047 0.00087 -0.00353 -0.00266 1.91525 A19 2.01840 -0.00017 -0.00168 -0.00102 -0.00271 2.01568 A20 2.17126 0.00030 0.00091 0.00124 0.00213 2.17339 A21 2.09321 -0.00013 0.00081 -0.00007 0.00073 2.09394 A22 2.12819 0.00000 0.00003 0.00025 0.00028 2.12847 A23 2.12595 -0.00002 0.00008 -0.00037 -0.00029 2.12566 A24 2.02903 0.00002 -0.00011 0.00014 0.00003 2.02905 D1 3.13960 0.00012 -0.00213 0.00458 0.00244 -3.14114 D2 -0.00888 0.00013 -0.00047 0.00159 0.00112 -0.00776 D3 0.00359 -0.00003 -0.00037 -0.00126 -0.00163 0.00196 D4 3.13829 -0.00002 0.00129 -0.00424 -0.00295 3.13534 D5 2.14766 -0.00010 0.00379 0.00123 0.00501 2.15268 D6 0.08108 0.00002 0.00371 0.00327 0.00698 0.08805 D7 -2.04286 0.00007 0.00472 0.00051 0.00523 -2.03763 D8 -1.00054 -0.00009 0.00539 -0.00165 0.00375 -0.99680 D9 -3.06713 0.00003 0.00532 0.00039 0.00571 -3.06142 D10 1.09212 0.00008 0.00633 -0.00237 0.00396 1.09608 D11 -0.93458 -0.00004 0.00142 0.01431 0.01573 -0.91885 D12 -2.97870 0.00003 0.00200 0.01440 0.01641 -2.96230 D13 1.18039 0.00008 0.00032 0.01686 0.01718 1.19757 D14 1.16437 -0.00001 0.00162 0.01264 0.01425 1.17863 D15 -0.87975 0.00006 0.00220 0.01273 0.01493 -0.86482 D16 -3.00384 0.00011 0.00052 0.01519 0.01571 -2.98814 D17 -3.06954 -0.00011 0.00210 0.01108 0.01318 -3.05636 D18 1.16952 -0.00005 0.00269 0.01118 0.01386 1.18338 D19 -0.95458 0.00001 0.00100 0.01364 0.01464 -0.93994 D20 -1.08278 0.00005 0.02702 0.02804 0.05506 -1.02772 D21 2.03147 0.00017 0.02822 0.03423 0.06245 2.09392 D22 1.01997 0.00017 0.02517 0.03153 0.05670 1.07667 D23 -2.14897 0.00030 0.02637 0.03773 0.06409 -2.08487 D24 3.08090 0.00003 0.02472 0.02969 0.05442 3.13532 D25 -0.08803 0.00015 0.02593 0.03588 0.06181 -0.02622 D26 0.02520 -0.00021 0.00028 -0.01005 -0.00978 0.01542 D27 -3.12119 -0.00010 -0.00119 -0.00471 -0.00591 -3.12710 D28 3.13835 -0.00008 0.00149 -0.00362 -0.00212 3.13623 D29 -0.00804 0.00003 0.00002 0.00172 0.00174 -0.00630 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.149319 0.001800 NO RMS Displacement 0.035678 0.001200 NO Predicted change in Energy=-3.478632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026768 0.010633 -0.078007 2 1 0 0.080450 -0.001842 0.995034 3 1 0 0.963131 0.011098 -0.602829 4 6 0 -1.125529 0.026193 -0.714089 5 1 0 -1.140436 0.038012 -1.791473 6 6 0 -2.482945 0.019077 -0.054310 7 1 0 -3.044679 0.886248 -0.392463 8 1 0 -2.380261 0.088575 1.021791 9 6 0 -3.289467 -1.260581 -0.409820 10 1 0 -3.312556 -1.367737 -1.491551 11 1 0 -4.313346 -1.146918 -0.071810 12 6 0 -2.680919 -2.492139 0.213685 13 1 0 -1.663299 -2.697004 -0.065034 14 6 0 -3.301746 -3.282370 1.063860 15 1 0 -4.317100 -3.104667 1.368246 16 1 0 -2.821253 -4.141834 1.491517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074455 0.000000 3 H 1.073413 1.825503 0.000000 4 C 1.316294 2.091954 2.091676 0.000000 5 H 2.073422 3.042494 2.416318 1.077552 0.000000 6 C 2.509840 2.769938 3.489468 1.509284 2.195547 7 H 3.209263 3.532744 4.107637 2.127504 2.510553 8 H 2.647531 2.462517 3.718020 2.142784 3.074765 9 C 3.567002 3.861914 4.442861 2.535941 2.865946 10 H 3.879317 4.422811 4.579576 2.707504 2.604648 11 H 4.491832 4.664204 5.428094 3.457007 3.798508 12 C 3.698719 3.799637 4.495776 3.101935 3.577068 13 H 3.191832 3.380577 3.810666 2.850662 3.276323 14 C 4.819412 4.712308 5.640387 4.340923 4.883557 15 H 5.537683 5.394929 6.440029 4.931991 5.472792 16 H 5.274241 5.079952 5.996224 5.011251 5.574431 6 7 8 9 10 6 C 0.000000 7 H 1.087141 0.000000 8 H 1.083221 1.754379 0.000000 9 C 1.553831 2.160809 2.167116 0.000000 10 H 2.162677 2.521944 3.050723 1.087270 0.000000 11 H 2.170304 2.417871 2.541501 1.084204 1.751002 12 C 2.533223 3.451555 2.720940 1.508583 2.138007 13 H 2.837081 3.854233 3.074845 2.196955 2.553811 14 C 3.580543 4.423158 3.494878 2.501902 3.193127 15 H 3.891731 4.543848 3.750756 2.760109 3.493490 16 H 4.451653 5.374096 4.279192 3.483666 4.103131 11 12 13 14 15 11 H 0.000000 12 C 2.134466 0.000000 13 H 3.070108 1.074805 0.000000 14 C 2.621685 1.316316 2.074021 0.000000 15 H 2.430341 2.094108 3.043541 1.074790 0.000000 16 H 3.693218 2.091421 2.418934 1.073519 1.824410 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 2.273794 -0.971742 0.127947 2 1 0 2.031427 -1.419435 1.074141 3 1 0 3.009146 -1.480058 -0.466265 4 6 0 1.700666 0.141059 -0.279271 5 1 0 1.968654 0.560845 -1.234824 6 6 0 0.655231 0.912167 0.489102 7 1 0 1.003665 1.931718 0.633966 8 1 0 0.502910 0.470962 1.466600 9 6 0 -0.700390 0.957037 -0.268966 10 1 0 -0.522522 1.320019 -1.278304 11 1 0 -1.363107 1.662876 0.218984 12 6 0 -1.353064 -0.402043 -0.321343 13 1 0 -0.775060 -1.174811 -0.794572 14 6 0 -2.536544 -0.681259 0.182744 15 1 0 -3.139114 0.065480 0.666959 16 1 0 -2.954164 -1.668915 0.132040 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081391 1.9310485 1.6610207 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 217.6791370417 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) = -231.692651917 A.U. after 10 cycles Convg = 0.6465D-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 -0.000013530 -0.000105247 0.000190940 2 1 0.000045999 0.000012121 0.000015231 3 1 0.000035633 0.000114423 0.000030191 4 6 -0.000292372 -0.000197489 -0.000416060 5 1 0.000190702 -0.000015923 0.000188862 6 6 -0.000226874 0.000442188 -0.000565569 7 1 0.000007986 -0.000297306 0.000119172 8 1 0.000088291 -0.000058216 0.000229474 9 6 0.000040299 0.000009625 0.000068831 10 1 0.000084107 -0.000066334 0.000142049 11 1 -0.000035600 0.000152807 0.000190550 12 6 -0.000160204 0.000178756 -0.000128543 13 1 0.000209453 -0.000136985 0.000037955 14 6 0.000048260 -0.000033729 -0.000037723 15 1 -0.000003187 0.000020185 0.000021251 16 1 -0.000018962 -0.000018877 -0.000086612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565569 RMS 0.000171996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410895 RMS 0.000132047 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= 1.00D+00 RLast= 1.53D-01 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00194 0.00303 0.00643 0.01720 0.01795 Eigenvalues --- 0.03193 0.03208 0.03231 0.03296 0.04195 Eigenvalues --- 0.04847 0.05433 0.05456 0.09171 0.09275 Eigenvalues --- 0.12725 0.13495 0.15975 0.16000 0.16000 Eigenvalues --- 0.16003 0.16025 0.16264 0.21990 0.22231 Eigenvalues --- 0.22729 0.24500 0.27850 0.31429 0.31718 Eigenvalues --- 0.35397 0.35408 0.35460 0.36306 0.36541 Eigenvalues --- 0.36632 0.36658 0.36793 0.36809 0.36956 Eigenvalues --- 0.62889 0.629401000.000001000.000001000.00000 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=-1.57981498D-05. Quartic linear search produced a step of 0.02236. Iteration 1 RMS(Cart)= 0.01157689 RMS(Int)= 0.00004602 Iteration 2 RMS(Cart)= 0.00008533 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00002 0.00001 0.00003 0.00004 2.03046 R2 2.02846 0.00002 0.00000 0.00004 0.00003 2.02849 R3 2.48744 0.00017 -0.00001 0.00025 0.00024 2.48768 R4 2.03628 -0.00019 0.00000 -0.00038 -0.00038 2.03589 R5 2.85213 -0.00004 0.00001 -0.00010 -0.00009 2.85205 R6 2.05440 -0.00028 -0.00002 -0.00072 -0.00074 2.05366 R7 2.04699 0.00023 0.00002 0.00061 0.00063 2.04762 R8 2.93631 -0.00022 0.00004 -0.00072 -0.00068 2.93563 R9 2.05464 -0.00014 0.00001 -0.00018 -0.00018 2.05447 R10 2.04885 0.00011 0.00000 0.00027 0.00027 2.04912 R11 2.85081 -0.00006 0.00001 -0.00035 -0.00034 2.85047 R12 2.03109 0.00021 0.00000 0.00050 0.00050 2.03159 R13 2.48748 -0.00006 -0.00001 -0.00013 -0.00014 2.48734 R14 2.03106 0.00001 0.00000 0.00004 0.00003 2.03109 R15 2.02866 -0.00003 0.00000 -0.00008 -0.00008 2.02858 A1 2.03164 -0.00006 0.00001 -0.00026 -0.00026 2.03139 A2 2.12525 0.00003 0.00000 0.00015 0.00015 2.12540 A3 2.12630 0.00003 -0.00001 0.00011 0.00010 2.12639 A4 2.08909 0.00001 0.00000 -0.00019 -0.00019 2.08890 A5 2.18465 -0.00041 0.00002 -0.00135 -0.00133 2.18332 A6 2.00941 0.00040 -0.00001 0.00154 0.00152 2.01094 A7 1.90179 0.00017 -0.00004 0.00187 0.00182 1.90361 A8 1.92700 -0.00017 0.00004 -0.00146 -0.00143 1.92557 A9 1.95055 0.00013 0.00001 0.00039 0.00040 1.95095 A10 1.88263 0.00005 -0.00003 0.00018 0.00014 1.88278 A11 1.89394 -0.00015 0.00002 -0.00079 -0.00077 1.89317 A12 1.90639 -0.00003 0.00001 -0.00017 -0.00016 1.90623 A13 1.89633 -0.00004 -0.00001 0.00005 0.00004 1.89637 A14 1.90976 -0.00023 -0.00001 -0.00084 -0.00085 1.90891 A15 1.94806 0.00032 0.00009 0.00106 0.00115 1.94921 A16 1.87596 0.00013 0.00000 0.00075 0.00075 1.87671 A17 1.91698 -0.00022 -0.00002 -0.00199 -0.00200 1.91498 A18 1.91525 0.00004 -0.00006 0.00094 0.00088 1.91613 A19 2.01568 0.00014 -0.00006 0.00039 0.00033 2.01601 A20 2.17339 0.00000 0.00005 0.00010 0.00014 2.17353 A21 2.09394 -0.00013 0.00002 -0.00044 -0.00043 2.09352 A22 2.12847 0.00001 0.00001 0.00019 0.00020 2.12867 A23 2.12566 -0.00003 -0.00001 -0.00030 -0.00031 2.12535 A24 2.02905 0.00002 0.00000 0.00011 0.00011 2.02916 D1 -3.14114 -0.00003 0.00005 -0.00140 -0.00134 3.14070 D2 -0.00776 0.00001 0.00003 -0.00036 -0.00034 -0.00810 D3 0.00196 0.00008 -0.00004 0.00157 0.00153 0.00349 D4 3.13534 0.00012 -0.00007 0.00260 0.00254 3.13788 D5 2.15268 -0.00002 0.00011 -0.00174 -0.00163 2.15105 D6 0.08805 -0.00008 0.00016 -0.00222 -0.00207 0.08599 D7 -2.03763 -0.00001 0.00012 -0.00125 -0.00114 -2.03877 D8 -0.99680 0.00003 0.00008 -0.00075 -0.00067 -0.99746 D9 -3.06142 -0.00004 0.00013 -0.00124 -0.00111 -3.06253 D10 1.09608 0.00003 0.00009 -0.00027 -0.00018 1.09590 D11 -0.91885 -0.00013 0.00035 -0.01543 -0.01507 -0.93393 D12 -2.96230 -0.00013 0.00037 -0.01589 -0.01552 -2.97782 D13 1.19757 -0.00023 0.00038 -0.01720 -0.01682 1.18075 D14 1.17863 0.00006 0.00032 -0.01339 -0.01307 1.16556 D15 -0.86482 0.00006 0.00033 -0.01385 -0.01352 -0.87833 D16 -2.98814 -0.00004 0.00035 -0.01516 -0.01481 -3.00295 D17 -3.05636 0.00002 0.00029 -0.01372 -0.01342 -3.06978 D18 1.18338 0.00002 0.00031 -0.01418 -0.01387 1.16951 D19 -0.93994 -0.00009 0.00033 -0.01549 -0.01516 -0.95510 D20 -1.02772 -0.00002 0.00123 0.01365 0.01488 -1.01284 D21 2.09392 0.00003 0.00140 0.01648 0.01788 2.11180 D22 1.07667 -0.00001 0.00127 0.01307 0.01433 1.09100 D23 -2.08487 0.00004 0.00143 0.01590 0.01733 -2.06755 D24 3.13532 0.00003 0.00122 0.01336 0.01458 -3.13328 D25 -0.02622 0.00008 0.00138 0.01619 0.01757 -0.00865 D26 0.01542 -0.00005 -0.00022 -0.00329 -0.00351 0.01191 D27 -3.12710 -0.00010 -0.00013 -0.00395 -0.00409 -3.13119 D28 3.13623 0.00001 -0.00005 -0.00033 -0.00038 3.13585 D29 -0.00630 -0.00004 0.00004 -0.00100 -0.00096 -0.00725 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.034016 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-7.947326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025591 0.007532 -0.074428 2 1 0 0.075235 0.007335 0.998901 3 1 0 0.964070 0.001536 -0.595461 4 6 0 -1.124284 0.019392 -0.715217 5 1 0 -1.134753 0.020012 -1.792514 6 6 0 -2.483356 0.023833 -0.058937 7 1 0 -3.042298 0.888877 -0.405792 8 1 0 -2.381575 0.103144 1.016908 9 6 0 -3.293783 -1.256061 -0.402952 10 1 0 -3.327789 -1.366024 -1.484019 11 1 0 -4.313985 -1.140377 -0.054215 12 6 0 -2.679522 -2.487448 0.214829 13 1 0 -1.660385 -2.686044 -0.063913 14 6 0 -3.297887 -3.286942 1.057994 15 1 0 -4.314313 -3.116091 1.362788 16 1 0 -2.814154 -4.147928 1.478775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074476 0.000000 3 H 1.073431 1.825390 0.000000 4 C 1.316421 2.092173 2.091861 0.000000 5 H 2.073253 3.042405 2.416265 1.077349 0.000000 6 C 2.509048 2.768696 3.488997 1.509238 2.196369 7 H 3.209130 3.531188 4.107838 2.128503 2.513295 8 H 2.644731 2.458743 3.715292 2.141973 3.074789 9 C 3.566909 3.861559 4.443863 2.535945 2.867169 10 H 3.888285 4.430753 4.591275 2.714014 2.612598 11 H 4.488878 4.657418 5.427226 3.457772 3.804695 12 C 3.691373 3.798341 4.486354 3.093218 3.564140 13 H 3.177732 3.375832 3.793863 2.833900 3.253781 14 C 4.814711 4.715263 5.631365 4.335974 4.872421 15 H 5.536911 5.399661 6.435501 4.932104 5.468151 16 H 5.267299 5.083804 5.982933 5.003581 5.558187 6 7 8 9 10 6 C 0.000000 7 H 1.086751 0.000000 8 H 1.083555 1.754425 0.000000 9 C 1.553469 2.159633 2.166925 0.000000 10 H 2.162320 2.515682 3.050968 1.087177 0.000000 11 H 2.169472 2.420469 2.535322 1.084349 1.751524 12 C 2.533764 3.452007 2.728236 1.508404 2.136335 13 H 2.832091 3.847938 3.076989 2.197222 2.557223 14 C 3.587788 4.432320 3.511979 2.501770 3.186321 15 H 3.902926 4.559131 3.770754 2.760259 3.484290 16 H 4.458427 5.382662 4.297914 3.483365 4.096457 11 12 13 14 15 11 H 0.000000 12 C 2.135054 0.000000 13 H 3.070957 1.075071 0.000000 14 C 2.622442 1.316242 2.073926 0.000000 15 H 2.431325 2.094170 3.043642 1.074808 0.000000 16 H 3.693902 2.091143 2.418300 1.073477 1.824451 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 2.270137 -0.973000 0.131816 2 1 0 2.034912 -1.407257 1.086063 3 1 0 3.000741 -1.490150 -0.460660 4 6 0 1.696552 0.135976 -0.285481 5 1 0 1.958335 0.542440 -1.248256 6 6 0 0.659903 0.918908 0.482750 7 1 0 1.010782 1.939037 0.614084 8 1 0 0.515129 0.487774 1.466241 9 6 0 -0.701988 0.959105 -0.263510 10 1 0 -0.534349 1.324455 -1.273644 11 1 0 -1.363166 1.661210 0.232177 12 6 0 -1.349315 -0.402342 -0.315559 13 1 0 -0.766152 -1.174676 -0.783746 14 6 0 -2.535646 -0.683954 0.180230 15 1 0 -3.143593 0.061597 0.659570 16 1 0 -2.950495 -1.672583 0.126699 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9909687 1.9355123 1.6620906 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 217.7203963677 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) = -231.692659381 A.U. after 9 cycles Convg = 0.9693D-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 -0.000034843 0.000139138 0.000070551 2 1 0.000016619 -0.000053490 -0.000003839 3 1 0.000020298 -0.000004061 0.000015167 4 6 -0.000125073 0.000041275 -0.000215961 5 1 0.000102152 -0.000031026 0.000051989 6 6 -0.000081751 0.000078859 -0.000144224 7 1 0.000026682 -0.000023011 0.000027182 8 1 0.000020181 -0.000066947 0.000041948 9 6 0.000138477 0.000008638 0.000055893 10 1 0.000022525 0.000050507 0.000003363 11 1 0.000030630 0.000016744 0.000055569 12 6 -0.000099946 0.000005345 -0.000042941 13 1 -0.000039679 -0.000074721 0.000032467 14 6 0.000003114 -0.000076571 0.000045657 15 1 0.000006943 0.000005539 0.000006225 16 1 -0.000006329 -0.000016217 0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215961 RMS 0.000065825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424913 RMS 0.000088857 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= 9.39D-01 RLast= 5.97D-02 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00201 0.00337 0.00646 0.01719 0.01770 Eigenvalues --- 0.03160 0.03199 0.03259 0.03305 0.04213 Eigenvalues --- 0.04878 0.05443 0.05518 0.09178 0.09230 Eigenvalues --- 0.12737 0.13755 0.15832 0.15992 0.16000 Eigenvalues --- 0.16003 0.16024 0.16046 0.21540 0.21991 Eigenvalues --- 0.22998 0.23689 0.28338 0.31447 0.32005 Eigenvalues --- 0.35393 0.35403 0.35483 0.36053 0.36514 Eigenvalues --- 0.36635 0.36671 0.36714 0.36809 0.36853 Eigenvalues --- 0.62912 0.630211000.000001000.000001000.00000 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=-3.19333936D-06. Quartic linear search produced a step of -0.05440. Iteration 1 RMS(Cart)= 0.00355459 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R2 2.02849 0.00001 0.00000 0.00004 0.00004 2.02852 R3 2.48768 0.00004 -0.00001 0.00012 0.00010 2.48778 R4 2.03589 -0.00005 0.00002 -0.00020 -0.00018 2.03571 R5 2.85205 0.00002 0.00000 0.00000 0.00000 2.85205 R6 2.05366 -0.00004 0.00004 -0.00018 -0.00014 2.05352 R7 2.04762 0.00004 -0.00003 0.00016 0.00013 2.04775 R8 2.93563 0.00000 0.00004 -0.00023 -0.00019 2.93544 R9 2.05447 -0.00001 0.00001 -0.00008 -0.00007 2.05439 R10 2.04912 -0.00001 -0.00001 0.00003 0.00002 2.04914 R11 2.85047 0.00009 0.00002 0.00021 0.00023 2.85070 R12 2.03159 -0.00003 -0.00003 0.00003 0.00000 2.03159 R13 2.48734 0.00009 0.00001 0.00011 0.00012 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00001 0.00000 0.00001 0.00002 2.02860 A1 2.03139 -0.00003 0.00001 -0.00022 -0.00020 2.03118 A2 2.12540 0.00001 -0.00001 0.00007 0.00006 2.12546 A3 2.12639 0.00002 -0.00001 0.00015 0.00014 2.12653 A4 2.08890 -0.00001 0.00001 -0.00020 -0.00019 2.08871 A5 2.18332 -0.00019 0.00007 -0.00105 -0.00098 2.18234 A6 2.01094 0.00020 -0.00008 0.00126 0.00118 2.01212 A7 1.90361 -0.00009 -0.00010 0.00029 0.00020 1.90381 A8 1.92557 -0.00008 0.00008 -0.00071 -0.00063 1.92494 A9 1.95095 0.00030 -0.00002 0.00126 0.00124 1.95218 A10 1.88278 0.00006 -0.00001 0.00008 0.00007 1.88285 A11 1.89317 -0.00007 0.00004 -0.00025 -0.00021 1.89296 A12 1.90623 -0.00011 0.00001 -0.00070 -0.00070 1.90554 A13 1.89637 -0.00014 0.00000 -0.00040 -0.00041 1.89597 A14 1.90891 -0.00015 0.00005 -0.00114 -0.00110 1.90781 A15 1.94921 0.00042 -0.00006 0.00183 0.00177 1.95098 A16 1.87671 0.00008 -0.00004 0.00020 0.00016 1.87686 A17 1.91498 -0.00007 0.00011 0.00005 0.00016 1.91513 A18 1.91613 -0.00016 -0.00005 -0.00059 -0.00064 1.91549 A19 2.01601 0.00007 -0.00002 0.00056 0.00054 2.01655 A20 2.17353 0.00003 -0.00001 0.00008 0.00007 2.17361 A21 2.09352 -0.00009 0.00002 -0.00062 -0.00060 2.09292 A22 2.12867 -0.00001 -0.00001 -0.00003 -0.00004 2.12863 A23 2.12535 0.00001 0.00002 0.00004 0.00006 2.12541 A24 2.02916 -0.00001 -0.00001 -0.00002 -0.00002 2.02914 D1 3.14070 0.00004 0.00007 0.00023 0.00031 3.14101 D2 -0.00810 0.00006 0.00002 0.00182 0.00184 -0.00626 D3 0.00349 -0.00001 -0.00008 -0.00023 -0.00031 0.00318 D4 3.13788 0.00001 -0.00014 0.00136 0.00122 3.13909 D5 2.15105 -0.00005 0.00009 -0.00423 -0.00414 2.14691 D6 0.08599 -0.00002 0.00011 -0.00409 -0.00397 0.08201 D7 -2.03877 -0.00002 0.00006 -0.00355 -0.00349 -2.04226 D8 -0.99746 -0.00004 0.00004 -0.00271 -0.00268 -1.00014 D9 -3.06253 0.00000 0.00006 -0.00257 -0.00251 -3.06504 D10 1.09590 0.00000 0.00001 -0.00204 -0.00203 1.09387 D11 -0.93393 -0.00004 0.00082 -0.00040 0.00042 -0.93351 D12 -2.97782 0.00003 0.00084 0.00023 0.00108 -2.97674 D13 1.18075 0.00005 0.00091 0.00055 0.00147 1.18222 D14 1.16556 -0.00002 0.00071 0.00058 0.00129 1.16685 D15 -0.87833 0.00005 0.00074 0.00121 0.00195 -0.87638 D16 -3.00295 0.00007 0.00081 0.00154 0.00234 -3.00060 D17 -3.06978 -0.00006 0.00073 0.00014 0.00087 -3.06891 D18 1.16951 0.00001 0.00075 0.00078 0.00153 1.17104 D19 -0.95510 0.00003 0.00082 0.00110 0.00192 -0.95318 D20 -1.01284 -0.00004 -0.00081 -0.00146 -0.00227 -1.01511 D21 2.11180 -0.00003 -0.00097 -0.00024 -0.00121 2.11058 D22 1.09100 0.00001 -0.00078 -0.00074 -0.00152 1.08948 D23 -2.06755 0.00003 -0.00094 0.00048 -0.00047 -2.06801 D24 -3.13328 -0.00002 -0.00079 -0.00083 -0.00162 -3.13491 D25 -0.00865 -0.00001 -0.00096 0.00039 -0.00056 -0.00921 D26 0.01191 -0.00002 0.00019 -0.00084 -0.00064 0.01127 D27 -3.13119 -0.00002 0.00022 -0.00131 -0.00109 -3.13227 D28 3.13585 0.00000 0.00002 0.00045 0.00047 3.13631 D29 -0.00725 0.00000 0.00005 -0.00003 0.00002 -0.00723 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012655 0.001800 NO RMS Displacement 0.003554 0.001200 NO Predicted change in Energy=-1.621523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026578 0.012151 -0.075082 2 1 0 0.075932 0.012936 0.998253 3 1 0 0.965331 0.008233 -0.595678 4 6 0 -1.123166 0.019797 -0.716286 5 1 0 -1.133075 0.019270 -1.793493 6 6 0 -2.481812 0.022595 -0.059113 7 1 0 -3.041582 0.887688 -0.404278 8 1 0 -2.378694 0.100685 1.016762 9 6 0 -3.292808 -1.256983 -0.402503 10 1 0 -3.327552 -1.366471 -1.483555 11 1 0 -4.312589 -1.139719 -0.053037 12 6 0 -2.681018 -2.489979 0.214818 13 1 0 -1.662914 -2.692077 -0.065173 14 6 0 -3.300631 -3.288086 1.058480 15 1 0 -4.316210 -3.114479 1.364531 16 1 0 -2.818977 -4.150815 1.478099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074470 0.000000 3 H 1.073449 1.825286 0.000000 4 C 1.316476 2.092254 2.092008 0.000000 5 H 2.073109 3.042299 2.416235 1.077253 0.000000 6 C 2.508462 2.767701 3.488682 1.509240 2.197084 7 H 3.207575 3.528622 4.106754 2.128592 2.515247 8 H 2.642970 2.456263 3.713625 2.141576 3.075016 9 C 3.568786 3.863058 4.446329 2.536923 2.868470 10 H 3.890319 4.432362 4.594233 2.714730 2.613823 11 H 4.489506 4.657568 5.428508 3.457861 3.805490 12 C 3.698077 3.805144 4.493754 3.097230 3.567320 13 H 3.188625 3.386968 3.805362 2.840693 3.258715 14 C 4.821498 4.722451 5.639183 4.339728 4.875515 15 H 5.541490 5.404238 6.441151 4.934472 5.470452 16 H 5.276348 5.093876 5.993264 5.008503 5.561941 6 7 8 9 10 6 C 0.000000 7 H 1.086677 0.000000 8 H 1.083622 1.754465 0.000000 9 C 1.553368 2.159336 2.166375 0.000000 10 H 2.161901 2.515522 3.050322 1.087138 0.000000 11 H 2.168584 2.418514 2.534369 1.084357 1.751599 12 C 2.535300 3.452813 2.728745 1.508526 2.136527 13 H 2.835502 3.851030 3.079357 2.197690 2.557354 14 C 3.588883 4.432138 3.512189 2.501981 3.186733 15 H 3.902949 4.557488 3.769906 2.760444 3.484906 16 H 4.460275 5.383253 4.299062 3.483597 4.096659 11 12 13 14 15 11 H 0.000000 12 C 2.134706 0.000000 13 H 3.070951 1.075070 0.000000 14 C 2.622024 1.316305 2.073629 0.000000 15 H 2.430882 2.094205 3.043429 1.074806 0.000000 16 H 3.693502 2.091241 2.417868 1.073486 1.824445 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 2.274302 -0.971004 0.132466 2 1 0 2.039750 -1.404877 1.087047 3 1 0 3.006379 -1.487166 -0.459086 4 6 0 1.697796 0.135893 -0.286496 5 1 0 1.958937 0.541646 -1.249639 6 6 0 0.660140 0.916989 0.482246 7 1 0 1.010123 1.937090 0.615558 8 1 0 0.515494 0.483795 1.464925 9 6 0 -0.702165 0.957848 -0.263010 10 1 0 -0.534825 1.324392 -1.272719 11 1 0 -1.362030 1.660037 0.234322 12 6 0 -1.352148 -0.402424 -0.316249 13 1 0 -0.771949 -1.175247 -0.787298 14 6 0 -2.538326 -0.682711 0.180823 15 1 0 -3.143967 0.063056 0.662734 16 1 0 -2.955499 -1.670272 0.125472 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062645 1.9306941 1.6595943 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 217.6644305838 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) = -231.692661038 A.U. after 9 cycles Convg = 0.3257D-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 -0.000013429 0.000040803 0.000004370 2 1 0.000002389 -0.000016979 -0.000001571 3 1 0.000002919 -0.000015117 0.000004604 4 6 -0.000018961 0.000068160 -0.000019859 5 1 0.000017013 -0.000038433 -0.000001946 6 6 0.000014469 -0.000099495 0.000040908 7 1 0.000011723 0.000008788 -0.000008147 8 1 0.000009483 0.000010816 0.000004822 9 6 0.000002661 0.000034664 0.000039597 10 1 -0.000009018 -0.000023008 -0.000015840 11 1 -0.000008628 -0.000023830 -0.000002212 12 6 -0.000007092 0.000042590 -0.000053063 13 1 0.000006062 -0.000000295 0.000007766 14 6 -0.000019760 -0.000007144 -0.000018849 15 1 0.000004160 0.000007291 0.000010793 16 1 0.000006010 0.000011188 0.000008629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099495 RMS 0.000025886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066442 RMS 0.000016179 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= 1.02D+00 RLast= 1.07D-02 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00213 0.00331 0.00587 0.01721 0.01857 Eigenvalues --- 0.03152 0.03203 0.03253 0.03333 0.04270 Eigenvalues --- 0.04966 0.05440 0.05529 0.09199 0.09486 Eigenvalues --- 0.12746 0.13812 0.15450 0.15993 0.16001 Eigenvalues --- 0.16003 0.16028 0.16049 0.20769 0.22010 Eigenvalues --- 0.22703 0.24460 0.28529 0.31452 0.33110 Eigenvalues --- 0.35394 0.35466 0.35517 0.36161 0.36554 Eigenvalues --- 0.36637 0.36699 0.36740 0.36819 0.36901 Eigenvalues --- 0.62954 0.630661000.000001000.000001000.00000 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=-3.11613058D-07. Quartic linear search produced a step of 0.02380. Iteration 1 RMS(Cart)= 0.00156783 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000151 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 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R4 2.03571 0.00000 0.00000 -0.00001 -0.00002 2.03570 R5 2.85205 0.00000 0.00000 -0.00001 -0.00001 2.85204 R6 2.05352 0.00000 0.00000 0.00001 0.00001 2.05353 R7 2.04775 0.00001 0.00000 0.00002 0.00002 2.04777 R8 2.93544 -0.00002 0.00000 -0.00006 -0.00006 2.93538 R9 2.05439 0.00002 0.00000 0.00003 0.00003 2.05443 R10 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R11 2.85070 -0.00007 0.00001 -0.00017 -0.00017 2.85053 R12 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48746 0.00000 0.00000 0.00001 0.00001 2.48747 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02860 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03118 -0.00001 0.00000 -0.00005 -0.00005 2.03113 A2 2.12546 0.00000 0.00000 0.00000 0.00001 2.12547 A3 2.12653 0.00001 0.00000 0.00005 0.00005 2.12658 A4 2.08871 0.00000 0.00000 -0.00005 -0.00005 2.08866 A5 2.18234 -0.00003 -0.00002 -0.00022 -0.00024 2.18210 A6 2.01212 0.00003 0.00003 0.00027 0.00029 2.01241 A7 1.90381 -0.00002 0.00000 -0.00018 -0.00017 1.90363 A8 1.92494 -0.00002 -0.00001 -0.00012 -0.00014 1.92480 A9 1.95218 0.00004 0.00003 0.00026 0.00029 1.95248 A10 1.88285 0.00000 0.00000 -0.00003 -0.00002 1.88282 A11 1.89296 -0.00001 0.00000 -0.00004 -0.00004 1.89292 A12 1.90554 0.00001 -0.00002 0.00009 0.00007 1.90561 A13 1.89597 0.00003 -0.00001 0.00013 0.00012 1.89609 A14 1.90781 0.00002 -0.00003 0.00014 0.00012 1.90793 A15 1.95098 -0.00003 0.00004 -0.00003 0.00001 1.95099 A16 1.87686 -0.00001 0.00000 -0.00002 -0.00001 1.87685 A17 1.91513 -0.00001 0.00000 -0.00010 -0.00009 1.91504 A18 1.91549 0.00000 -0.00002 -0.00013 -0.00014 1.91535 A19 2.01655 0.00002 0.00001 0.00013 0.00014 2.01669 A20 2.17361 -0.00002 0.00000 -0.00010 -0.00009 2.17351 A21 2.09292 0.00001 -0.00001 -0.00004 -0.00005 2.09287 A22 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A23 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12541 A24 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 D1 3.14101 0.00002 0.00001 0.00094 0.00095 -3.14123 D2 -0.00626 0.00001 0.00004 0.00024 0.00028 -0.00598 D3 0.00318 -0.00001 -0.00001 0.00003 0.00002 0.00320 D4 3.13909 -0.00002 0.00003 -0.00068 -0.00065 3.13844 D5 2.14691 -0.00001 -0.00010 -0.00147 -0.00157 2.14534 D6 0.08201 0.00001 -0.00009 -0.00126 -0.00135 0.08066 D7 -2.04226 -0.00001 -0.00008 -0.00147 -0.00155 -2.04381 D8 -1.00014 -0.00002 -0.00006 -0.00215 -0.00221 -1.00235 D9 -3.06504 0.00000 -0.00006 -0.00194 -0.00200 -3.06704 D10 1.09387 -0.00003 -0.00005 -0.00215 -0.00220 1.09168 D11 -0.93351 0.00001 0.00001 -0.00124 -0.00123 -0.93474 D12 -2.97674 -0.00001 0.00003 -0.00137 -0.00135 -2.97809 D13 1.18222 0.00000 0.00003 -0.00129 -0.00126 1.18097 D14 1.16685 0.00000 0.00003 -0.00132 -0.00129 1.16556 D15 -0.87638 -0.00001 0.00005 -0.00146 -0.00141 -0.87779 D16 -3.00060 -0.00001 0.00006 -0.00137 -0.00132 -3.00192 D17 -3.06891 0.00001 0.00002 -0.00132 -0.00130 -3.07021 D18 1.17104 -0.00001 0.00004 -0.00146 -0.00142 1.16962 D19 -0.95318 -0.00001 0.00005 -0.00138 -0.00133 -0.95451 D20 -1.01511 0.00000 -0.00005 -0.00108 -0.00113 -1.01625 D21 2.11058 -0.00001 -0.00003 -0.00153 -0.00156 2.10902 D22 1.08948 0.00001 -0.00004 -0.00100 -0.00103 1.08844 D23 -2.06801 0.00000 -0.00001 -0.00145 -0.00146 -2.06947 D24 -3.13491 -0.00001 -0.00004 -0.00115 -0.00119 -3.13610 D25 -0.00921 -0.00002 -0.00001 -0.00161 -0.00162 -0.01083 D26 0.01127 -0.00001 -0.00002 -0.00002 -0.00003 0.01123 D27 -3.13227 0.00002 -0.00003 0.00066 0.00063 -3.13164 D28 3.13631 -0.00002 0.00001 -0.00049 -0.00048 3.13584 D29 -0.00723 0.00001 0.00000 0.00019 0.00019 -0.00704 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006153 0.001800 NO RMS Displacement 0.001568 0.001200 NO Predicted change in Energy=-1.566247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026446 0.012852 -0.074187 2 1 0 0.075222 0.014854 0.999171 3 1 0 0.965506 0.008007 -0.594224 4 6 0 -1.122953 0.019174 -0.716023 5 1 0 -1.132224 0.016557 -1.793224 6 6 0 -2.481793 0.022323 -0.059260 7 1 0 -3.041069 0.887651 -0.404651 8 1 0 -2.378835 0.100542 1.016631 9 6 0 -3.293370 -1.256834 -0.402692 10 1 0 -3.329127 -1.365804 -1.483781 11 1 0 -4.312831 -1.139690 -0.052232 12 6 0 -2.681384 -2.490275 0.213328 13 1 0 -1.663923 -2.693180 -0.068429 14 6 0 -3.299997 -3.287737 1.058343 15 1 0 -4.314757 -3.113121 1.366529 16 1 0 -2.818097 -4.150575 1.477450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.073451 1.825257 0.000000 4 C 1.316476 2.092256 2.092038 0.000000 5 H 2.073070 3.042269 2.416226 1.077245 0.000000 6 C 2.508301 2.767429 3.488591 1.509236 2.197271 7 H 3.206887 3.527572 4.106380 2.128467 2.516074 8 H 2.642527 2.455615 3.713225 2.141483 3.075123 9 C 3.569481 3.863914 4.446857 2.537141 2.868040 10 H 3.891981 4.434057 4.595926 2.715662 2.614012 11 H 4.489784 4.657621 5.428794 3.458165 3.805814 12 C 3.698737 3.806849 4.493703 3.096730 3.565159 13 H 3.190610 3.390848 3.806150 2.840580 3.255811 14 C 4.820968 4.722575 5.638034 4.338612 4.873298 15 H 5.540164 5.402879 6.439501 4.933144 5.468770 16 H 5.275712 5.094198 5.991769 5.007160 5.559179 6 7 8 9 10 6 C 0.000000 7 H 1.086681 0.000000 8 H 1.083633 1.754462 0.000000 9 C 1.553334 2.159276 2.166407 0.000000 10 H 2.161974 2.515067 3.050457 1.087155 0.000000 11 H 2.168646 2.419027 2.533966 1.084364 1.751609 12 C 2.535210 3.452775 2.729316 1.508438 2.136395 13 H 2.836011 3.851224 3.081126 2.197708 2.556961 14 C 3.588174 4.431846 3.511511 2.501847 3.187016 15 H 3.901749 4.556922 3.768004 2.760286 3.485520 16 H 4.459559 5.382912 4.298524 3.483470 4.096949 11 12 13 14 15 11 H 0.000000 12 C 2.134530 0.000000 13 H 3.070880 1.075074 0.000000 14 C 2.621701 1.316312 2.073608 0.000000 15 H 2.430497 2.094210 3.043414 1.074805 0.000000 16 H 3.693181 2.091242 2.417821 1.073485 1.824447 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 2.274701 -0.970518 0.132908 2 1 0 2.040970 -1.403514 1.088086 3 1 0 3.006109 -1.487385 -0.458857 4 6 0 1.697312 0.135605 -0.286885 5 1 0 1.957035 0.539956 -1.250991 6 6 0 0.659941 0.916865 0.482067 7 1 0 1.010320 1.936845 0.615305 8 1 0 0.515608 0.483655 1.464796 9 6 0 -0.702621 0.958294 -0.262618 10 1 0 -0.535872 1.326106 -1.271982 11 1 0 -1.362612 1.659601 0.235804 12 6 0 -1.352245 -0.401993 -0.317313 13 1 0 -0.772586 -1.173930 -0.790487 14 6 0 -2.537471 -0.683486 0.181363 15 1 0 -3.142397 0.061229 0.665792 16 1 0 -2.954273 -1.671167 0.125404 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0040192 1.9309656 1.6599161 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 217.6681638033 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) = -231.692661181 A.U. after 8 cycles Convg = 0.9411D-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 0.000003154 -0.000023468 -0.000002272 2 1 0.000000143 0.000012201 -0.000001375 3 1 0.000000565 0.000016105 0.000000182 4 6 0.000007255 -0.000022477 0.000010455 5 1 -0.000006216 0.000002643 -0.000006625 6 6 -0.000008307 -0.000033275 0.000018008 7 1 -0.000009034 0.000010014 0.000000901 8 1 0.000002779 0.000001867 -0.000003439 9 6 0.000003069 0.000018459 -0.000008366 10 1 -0.000006595 -0.000000541 -0.000008926 11 1 -0.000000655 0.000005918 -0.000008236 12 6 0.000012650 0.000006166 0.000008909 13 1 -0.000000544 -0.000000137 0.000000126 14 6 0.000007759 0.000013284 0.000012590 15 1 -0.000002849 -0.000002906 -0.000004113 16 1 -0.000003175 -0.000003853 -0.000007820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033275 RMS 0.000010082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034035 RMS 0.000008506 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= 9.18D-01 RLast= 7.05D-03 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00217 0.00334 0.00458 0.01722 0.01939 Eigenvalues --- 0.03139 0.03200 0.03262 0.04014 0.04274 Eigenvalues --- 0.04910 0.05444 0.05528 0.09189 0.09638 Eigenvalues --- 0.12738 0.13856 0.15652 0.15997 0.16003 Eigenvalues --- 0.16005 0.16044 0.16073 0.21446 0.22031 Eigenvalues --- 0.22586 0.24641 0.29707 0.31458 0.32619 Eigenvalues --- 0.35367 0.35404 0.35493 0.36351 0.36584 Eigenvalues --- 0.36642 0.36701 0.36740 0.36820 0.36896 Eigenvalues --- 0.62974 0.631031000.000001000.000001000.00000 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=-6.14476257D-08. Quartic linear search produced a step of -0.07592. Iteration 1 RMS(Cart)= 0.00060069 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R4 2.03570 0.00001 0.00000 0.00001 0.00001 2.03571 R5 2.85204 0.00000 0.00000 0.00001 0.00002 2.85206 R6 2.05353 0.00001 0.00000 0.00002 0.00002 2.05355 R7 2.04777 0.00000 0.00000 0.00001 0.00000 2.04777 R8 2.93538 -0.00003 0.00000 -0.00011 -0.00011 2.93527 R9 2.05443 0.00001 0.00000 0.00003 0.00003 2.05445 R10 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R11 2.85053 0.00000 0.00001 -0.00004 -0.00003 2.85050 R12 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R13 2.48747 0.00000 0.00000 0.00000 -0.00001 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03113 0.00000 0.00000 -0.00002 -0.00001 2.03112 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.12658 0.00000 0.00000 0.00001 0.00001 2.12659 A4 2.08866 0.00000 0.00000 -0.00001 0.00000 2.08866 A5 2.18210 0.00001 0.00002 -0.00003 -0.00001 2.18209 A6 2.01241 -0.00001 -0.00002 0.00003 0.00001 2.01242 A7 1.90363 0.00001 0.00001 -0.00004 -0.00003 1.90361 A8 1.92480 0.00000 0.00001 -0.00001 0.00000 1.92480 A9 1.95248 -0.00001 -0.00002 0.00003 0.00001 1.95249 A10 1.88282 0.00000 0.00000 -0.00003 -0.00002 1.88280 A11 1.89292 0.00000 0.00000 -0.00005 -0.00005 1.89287 A12 1.90561 0.00001 -0.00001 0.00009 0.00009 1.90570 A13 1.89609 0.00001 -0.00001 0.00008 0.00007 1.89616 A14 1.90793 0.00001 -0.00001 0.00001 0.00000 1.90793 A15 1.95099 -0.00003 0.00000 -0.00010 -0.00011 1.95089 A16 1.87685 -0.00001 0.00000 -0.00003 -0.00003 1.87682 A17 1.91504 0.00001 0.00001 0.00004 0.00005 1.91509 A18 1.91535 0.00001 0.00001 0.00001 0.00002 1.91537 A19 2.01669 0.00000 -0.00001 0.00004 0.00003 2.01672 A20 2.17351 0.00000 0.00001 -0.00003 -0.00002 2.17349 A21 2.09287 0.00000 0.00000 -0.00001 -0.00001 2.09286 A22 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A23 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12540 A24 2.02915 0.00000 0.00000 0.00001 0.00000 2.02915 D1 -3.14123 -0.00001 -0.00007 -0.00026 -0.00033 -3.14156 D2 -0.00598 -0.00001 -0.00002 0.00004 0.00002 -0.00597 D3 0.00320 0.00001 0.00000 0.00017 0.00017 0.00337 D4 3.13844 0.00002 0.00005 0.00047 0.00052 3.13896 D5 2.14534 -0.00001 0.00012 -0.00125 -0.00113 2.14421 D6 0.08066 -0.00001 0.00010 -0.00119 -0.00109 0.07957 D7 -2.04381 -0.00001 0.00012 -0.00132 -0.00120 -2.04502 D8 -1.00235 0.00000 0.00017 -0.00096 -0.00080 -1.00315 D9 -3.06704 0.00000 0.00015 -0.00090 -0.00075 -3.06779 D10 1.09168 0.00000 0.00017 -0.00103 -0.00087 1.09081 D11 -0.93474 0.00000 0.00009 0.00018 0.00027 -0.93447 D12 -2.97809 0.00000 0.00010 0.00017 0.00027 -2.97782 D13 1.18097 0.00000 0.00010 0.00021 0.00031 1.18128 D14 1.16556 0.00000 0.00010 0.00012 0.00022 1.16577 D15 -0.87779 0.00000 0.00011 0.00011 0.00021 -0.87758 D16 -3.00192 0.00000 0.00010 0.00015 0.00025 -3.00167 D17 -3.07021 0.00000 0.00010 0.00011 0.00021 -3.07000 D18 1.16962 0.00000 0.00011 0.00010 0.00021 1.16983 D19 -0.95451 0.00000 0.00010 0.00014 0.00024 -0.95426 D20 -1.01625 0.00000 0.00009 -0.00032 -0.00024 -1.01649 D21 2.10902 0.00000 0.00012 -0.00032 -0.00020 2.10882 D22 1.08844 0.00000 0.00008 -0.00027 -0.00019 1.08825 D23 -2.06947 0.00000 0.00011 -0.00026 -0.00015 -2.06962 D24 -3.13610 0.00000 0.00009 -0.00028 -0.00019 -3.13629 D25 -0.01083 0.00000 0.00012 -0.00027 -0.00015 -0.01098 D26 0.01123 0.00000 0.00000 0.00005 0.00005 0.01129 D27 -3.13164 -0.00001 -0.00005 -0.00013 -0.00017 -3.13182 D28 3.13584 0.00001 0.00004 0.00006 0.00009 3.13593 D29 -0.00704 -0.00001 -0.00001 -0.00012 -0.00013 -0.00718 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002702 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-3.170358D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026671 0.013442 -0.074303 2 1 0 0.075593 0.016284 0.999046 3 1 0 0.965671 0.009021 -0.594454 4 6 0 -1.122817 0.018826 -0.715989 5 1 0 -1.132226 0.015692 -1.793193 6 6 0 -2.481572 0.021973 -0.059033 7 1 0 -3.040780 0.887464 -0.404160 8 1 0 -2.378454 0.099971 1.016861 9 6 0 -3.293366 -1.256911 -0.402714 10 1 0 -3.329098 -1.365773 -1.483829 11 1 0 -4.312829 -1.139607 -0.052316 12 6 0 -2.681613 -2.490469 0.213266 13 1 0 -1.664225 -2.693646 -0.068567 14 6 0 -3.300366 -3.287774 1.058322 15 1 0 -4.315084 -3.112943 1.366524 16 1 0 -2.818694 -4.150805 1.477288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.073451 1.825249 0.000000 4 C 1.316477 2.092257 2.092044 0.000000 5 H 2.073072 3.042273 2.416236 1.077249 0.000000 6 C 2.508304 2.767428 3.488600 1.509244 2.197290 7 H 3.206552 3.527000 4.106035 2.128462 2.516341 8 H 2.642490 2.455539 3.713190 2.141490 3.075157 9 C 3.569915 3.864692 4.447330 2.537111 2.867660 10 H 3.892324 4.434713 4.596313 2.715579 2.613503 11 H 4.490130 4.658293 5.429164 3.458122 3.805470 12 C 3.699604 3.808339 4.494724 3.096760 3.564733 13 H 3.191785 3.392711 3.807535 2.840737 3.255437 14 C 4.821829 4.724131 5.639113 4.338606 4.872869 15 H 5.540858 5.404179 6.440378 4.933094 5.468341 16 H 5.276788 5.096101 5.993137 5.007224 5.558770 6 7 8 9 10 6 C 0.000000 7 H 1.086693 0.000000 8 H 1.083636 1.754458 0.000000 9 C 1.553277 2.159200 2.166422 0.000000 10 H 2.161985 2.515132 3.050505 1.087169 0.000000 11 H 2.168597 2.418867 2.534068 1.084364 1.751601 12 C 2.535059 3.452629 2.729111 1.508422 2.136424 13 H 2.835971 3.851217 3.081002 2.197717 2.556954 14 C 3.587942 4.431574 3.511190 2.501815 3.187074 15 H 3.901497 4.556581 3.767707 2.760247 3.485582 16 H 4.459373 5.382688 4.298244 3.483439 4.096966 11 12 13 14 15 11 H 0.000000 12 C 2.134532 0.000000 13 H 3.070896 1.075076 0.000000 14 C 2.621683 1.316309 2.073601 0.000000 15 H 2.430466 2.094208 3.043411 1.074806 0.000000 16 H 3.693162 2.091234 2.417805 1.073482 1.824448 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 2.275464 -0.970015 0.132905 2 1 0 2.042529 -1.402737 1.088401 3 1 0 3.007212 -1.486441 -0.458827 4 6 0 1.697146 0.135556 -0.287064 5 1 0 1.956319 0.539813 -1.251362 6 6 0 0.659710 0.916509 0.482128 7 1 0 1.010060 1.936468 0.615701 8 1 0 0.515413 0.482989 1.464729 9 6 0 -0.702766 0.958205 -0.262580 10 1 0 -0.536003 1.326141 -1.271912 11 1 0 -1.362698 1.659516 0.235915 12 6 0 -1.352444 -0.402035 -0.317375 13 1 0 -0.772929 -1.173938 -0.790785 14 6 0 -2.537602 -0.683528 0.181455 15 1 0 -3.142426 0.061166 0.666045 16 1 0 -2.954532 -1.671140 0.125283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062631 1.9304830 1.6597414 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 217.6658972748 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) = -231.692661216 A.U. after 8 cycles Convg = 0.2542D-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 0.000002933 0.000009370 -0.000003261 2 1 -0.000000499 -0.000003009 -0.000000754 3 1 -0.000000460 -0.000002317 -0.000000857 4 6 0.000010687 -0.000003648 0.000016595 5 1 -0.000008327 -0.000003721 -0.000003618 6 6 -0.000006515 -0.000009504 -0.000004106 7 1 0.000000206 0.000011588 0.000000739 8 1 -0.000000389 -0.000003269 -0.000006104 9 6 -0.000003373 0.000009938 0.000000012 10 1 -0.000000642 0.000002141 0.000001776 11 1 -0.000000801 0.000001174 -0.000005312 12 6 0.000004324 -0.000011006 0.000002904 13 1 0.000000800 0.000003533 0.000000036 14 6 0.000002705 -0.000000817 0.000001637 15 1 -0.000000794 -0.000000847 -0.000001452 16 1 0.000000144 0.000000394 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016595 RMS 0.000005169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015920 RMS 0.000004510 Search for a local minimum. Step number 8 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 8 Trust test= 1.10D+00 RLast= 2.67D-03 DXMaxT set to 5.07D-01 Eigenvalues --- 0.00220 0.00293 0.00373 0.01712 0.01983 Eigenvalues --- 0.03156 0.03210 0.03263 0.04188 0.04653 Eigenvalues --- 0.05055 0.05455 0.05541 0.09162 0.09653 Eigenvalues --- 0.12795 0.14143 0.15912 0.15997 0.16001 Eigenvalues --- 0.16011 0.16059 0.16123 0.21650 0.21887 Eigenvalues --- 0.23236 0.24241 0.28307 0.31495 0.33358 Eigenvalues --- 0.35377 0.35487 0.35499 0.36392 0.36516 Eigenvalues --- 0.36639 0.36680 0.36744 0.36817 0.37021 Eigenvalues --- 0.62997 0.631511000.000001000.000001000.00000 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=-1.31525130D-08. Quartic linear search produced a step of 0.10993. Iteration 1 RMS(Cart)= 0.00029789 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R4 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R5 2.85206 0.00000 0.00000 0.00000 0.00000 2.85206 R6 2.05355 0.00001 0.00000 0.00002 0.00003 2.05358 R7 2.04777 -0.00001 0.00000 -0.00001 -0.00001 2.04776 R8 2.93527 -0.00001 -0.00001 -0.00003 -0.00004 2.93522 R9 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R10 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R11 2.85050 0.00001 0.00000 0.00003 0.00003 2.85053 R12 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R13 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03112 0.00000 0.00000 0.00000 0.00000 2.03112 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.12659 0.00000 0.00000 0.00000 0.00000 2.12659 A4 2.08866 0.00000 0.00000 0.00002 0.00002 2.08867 A5 2.18209 0.00001 0.00000 0.00006 0.00006 2.18215 A6 2.01242 -0.00002 0.00000 -0.00008 -0.00007 2.01235 A7 1.90361 0.00000 0.00000 -0.00002 -0.00002 1.90359 A8 1.92480 0.00000 0.00000 -0.00001 -0.00001 1.92479 A9 1.95249 -0.00001 0.00000 -0.00003 -0.00003 1.95246 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.89287 0.00001 -0.00001 0.00006 0.00006 1.89293 A12 1.90570 0.00000 0.00001 0.00000 0.00001 1.90571 A13 1.89616 0.00000 0.00001 -0.00002 -0.00001 1.89615 A14 1.90793 0.00001 0.00000 0.00004 0.00004 1.90797 A15 1.95089 -0.00001 -0.00001 -0.00005 -0.00006 1.95082 A16 1.87682 0.00000 0.00000 -0.00002 -0.00003 1.87679 A17 1.91509 0.00000 0.00000 0.00000 0.00000 1.91509 A18 1.91537 0.00001 0.00000 0.00006 0.00006 1.91543 A19 2.01672 -0.00001 0.00000 -0.00003 -0.00002 2.01670 A20 2.17349 0.00000 0.00000 0.00002 0.00002 2.17351 A21 2.09286 0.00000 0.00000 0.00000 0.00000 2.09286 A22 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A23 2.12540 0.00000 0.00000 0.00000 0.00000 2.12540 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -3.14156 0.00000 -0.00004 0.00011 0.00008 -3.14148 D2 -0.00597 0.00000 0.00000 0.00008 0.00008 -0.00588 D3 0.00337 0.00000 0.00002 -0.00004 -0.00002 0.00335 D4 3.13896 0.00000 0.00006 -0.00007 -0.00001 3.13895 D5 2.14421 0.00000 -0.00012 -0.00045 -0.00057 2.14364 D6 0.07957 0.00000 -0.00012 -0.00042 -0.00054 0.07903 D7 -2.04502 0.00000 -0.00013 -0.00040 -0.00053 -2.04554 D8 -1.00315 0.00000 -0.00009 -0.00048 -0.00057 -1.00372 D9 -3.06779 0.00000 -0.00008 -0.00046 -0.00054 -3.06832 D10 1.09081 0.00000 -0.00010 -0.00043 -0.00052 1.09029 D11 -0.93447 0.00000 0.00003 0.00009 0.00013 -0.93434 D12 -2.97782 0.00000 0.00003 0.00011 0.00014 -2.97768 D13 1.18128 0.00000 0.00003 0.00005 0.00008 1.18136 D14 1.16577 0.00000 0.00002 0.00010 0.00012 1.16590 D15 -0.87758 0.00000 0.00002 0.00012 0.00014 -0.87744 D16 -3.00167 0.00000 0.00003 0.00005 0.00008 -3.00159 D17 -3.07000 0.00000 0.00002 0.00013 0.00015 -3.06985 D18 1.16983 0.00000 0.00002 0.00015 0.00017 1.17000 D19 -0.95426 0.00000 0.00003 0.00008 0.00011 -0.95415 D20 -1.01649 0.00000 -0.00003 0.00034 0.00032 -1.01617 D21 2.10882 0.00000 -0.00002 0.00023 0.00021 2.10903 D22 1.08825 0.00000 -0.00002 0.00029 0.00026 1.08852 D23 -2.06962 0.00000 -0.00002 0.00018 0.00016 -2.06946 D24 -3.13629 0.00000 -0.00002 0.00029 0.00027 -3.13602 D25 -0.01098 0.00000 -0.00002 0.00018 0.00016 -0.01081 D26 0.01129 0.00000 0.00001 0.00008 0.00009 0.01137 D27 -3.13182 0.00000 -0.00002 0.00009 0.00007 -3.13175 D28 3.13593 0.00000 0.00001 -0.00003 -0.00002 3.13591 D29 -0.00718 0.00000 -0.00001 -0.00003 -0.00004 -0.00722 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-6.921263D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3745 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7804 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8448 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6711 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0246 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3034 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0686 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.283 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8694 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8765 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4534 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1885 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6419 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3166 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7775 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5338 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7264 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7426 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5498 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5318 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9119 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9617 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7765 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2618 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9981 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3419 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1931 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8494 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8541 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5592 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1707 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.4763 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.7711 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4989 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -53.541 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -170.6165 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6821 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7939 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2816 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.983 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8982 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0262 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6752 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2404 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8266 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 62.3524 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -118.5806 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -179.696 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -0.629 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6466 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.44 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6755 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026671 0.013442 -0.074303 2 1 0 0.075593 0.016284 0.999046 3 1 0 0.965671 0.009021 -0.594454 4 6 0 -1.122817 0.018826 -0.715989 5 1 0 -1.132226 0.015692 -1.793193 6 6 0 -2.481572 0.021973 -0.059033 7 1 0 -3.040780 0.887464 -0.404160 8 1 0 -2.378454 0.099971 1.016861 9 6 0 -3.293366 -1.256911 -0.402714 10 1 0 -3.329098 -1.365773 -1.483829 11 1 0 -4.312829 -1.139607 -0.052316 12 6 0 -2.681613 -2.490469 0.213266 13 1 0 -1.664225 -2.693646 -0.068567 14 6 0 -3.300366 -3.287774 1.058322 15 1 0 -4.315084 -3.112943 1.366524 16 1 0 -2.818694 -4.150805 1.477288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074468 0.000000 3 H 1.073451 1.825249 0.000000 4 C 1.316477 2.092257 2.092044 0.000000 5 H 2.073072 3.042273 2.416236 1.077249 0.000000 6 C 2.508304 2.767428 3.488600 1.509244 2.197290 7 H 3.206552 3.527000 4.106035 2.128462 2.516341 8 H 2.642490 2.455539 3.713190 2.141490 3.075157 9 C 3.569915 3.864692 4.447330 2.537111 2.867660 10 H 3.892324 4.434713 4.596313 2.715579 2.613503 11 H 4.490130 4.658293 5.429164 3.458122 3.805470 12 C 3.699604 3.808339 4.494724 3.096760 3.564733 13 H 3.191785 3.392711 3.807535 2.840737 3.255437 14 C 4.821829 4.724131 5.639113 4.338606 4.872869 15 H 5.540858 5.404179 6.440378 4.933094 5.468341 16 H 5.276788 5.096101 5.993137 5.007224 5.558770 6 7 8 9 10 6 C 0.000000 7 H 1.086693 0.000000 8 H 1.083636 1.754458 0.000000 9 C 1.553277 2.159200 2.166422 0.000000 10 H 2.161985 2.515132 3.050505 1.087169 0.000000 11 H 2.168597 2.418867 2.534068 1.084364 1.751601 12 C 2.535059 3.452629 2.729111 1.508422 2.136424 13 H 2.835971 3.851217 3.081002 2.197717 2.556954 14 C 3.587942 4.431574 3.511190 2.501815 3.187074 15 H 3.901497 4.556581 3.767707 2.760247 3.485582 16 H 4.459373 5.382688 4.298244 3.483439 4.096966 11 12 13 14 15 11 H 0.000000 12 C 2.134532 0.000000 13 H 3.070896 1.075076 0.000000 14 C 2.621683 1.316309 2.073601 0.000000 15 H 2.430466 2.094208 3.043411 1.074806 0.000000 16 H 3.693162 2.091234 2.417805 1.073482 1.824448 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 2.275464 -0.970015 0.132905 2 1 0 2.042529 -1.402737 1.088401 3 1 0 3.007212 -1.486441 -0.458827 4 6 0 1.697146 0.135556 -0.287064 5 1 0 1.956319 0.539813 -1.251362 6 6 0 0.659710 0.916509 0.482128 7 1 0 1.010060 1.936468 0.615701 8 1 0 0.515413 0.482989 1.464729 9 6 0 -0.702766 0.958205 -0.262580 10 1 0 -0.536003 1.326141 -1.271912 11 1 0 -1.362698 1.659516 0.235915 12 6 0 -1.352444 -0.402035 -0.317375 13 1 0 -0.772929 -1.173938 -0.790785 14 6 0 -2.537602 -0.683528 0.181455 15 1 0 -3.142426 0.061166 0.666045 16 1 0 -2.954532 -1.671140 0.125283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062631 1.9304830 1.6597414 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59745 -0.54804 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29152 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35810 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87428 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11572 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29575 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40006 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59668 1.63877 1.66022 Alpha virt. eigenvalues -- 1.73925 1.77063 2.01317 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195670 0.399409 0.395992 0.541958 -0.041060 -0.078920 2 H 0.399409 0.464952 -0.021370 -0.054378 0.002299 -0.001786 3 H 0.395992 -0.021370 0.466348 -0.051576 -0.002096 0.002579 4 C 0.541958 -0.054378 -0.051576 5.288905 0.397761 0.270177 5 H -0.041060 0.002299 -0.002096 0.397761 0.460386 -0.040616 6 C -0.078920 -0.001786 0.002579 0.270177 -0.040616 5.455913 7 H 0.001063 0.000055 -0.000063 -0.048689 -0.000657 0.386849 8 H 0.001848 0.002248 0.000054 -0.048852 0.002208 0.388736 9 C 0.000613 0.000001 -0.000071 -0.091468 0.000040 0.248852 10 H 0.000181 0.000006 0.000000 -0.001452 0.001975 -0.048713 11 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037515 12 C 0.000111 0.000067 0.000002 -0.000169 0.000154 -0.090452 13 H 0.001674 0.000050 0.000035 0.004258 0.000078 -0.001724 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001063 0.001848 0.000613 0.000181 -0.000048 0.000111 2 H 0.000055 0.002248 0.000001 0.000006 0.000000 0.000067 3 H -0.000063 0.000054 -0.000071 0.000000 0.000001 0.000002 4 C -0.048689 -0.048852 -0.091468 -0.001452 0.003525 -0.000169 5 H -0.000657 0.002208 0.000040 0.001975 -0.000037 0.000154 6 C 0.386849 0.388736 0.248852 -0.048713 -0.037515 -0.090452 7 H 0.503840 -0.021921 -0.044844 -0.000458 -0.002192 0.004086 8 H -0.021921 0.489413 -0.041342 0.003157 -0.000745 -0.000314 9 C -0.044844 -0.041342 5.462617 0.383748 0.393963 0.265656 10 H -0.000458 0.003157 0.383748 0.514254 -0.023282 -0.048371 11 H -0.002192 -0.000745 0.393963 -0.023282 0.491688 -0.050618 12 C 0.004086 -0.000314 0.265656 -0.048371 -0.050618 5.290718 13 H 0.000020 0.000338 -0.039527 -0.000049 0.002173 0.394989 14 C -0.000026 0.000863 -0.080372 0.000666 0.001973 0.544560 15 H -0.000001 0.000046 -0.001840 0.000083 0.002397 -0.054819 16 H 0.000001 -0.000011 0.002671 -0.000066 0.000058 -0.051774 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004258 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001724 0.000540 0.000013 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000338 0.000863 0.000046 -0.000011 9 C -0.039527 -0.080372 -0.001840 0.002671 10 H -0.000049 0.000666 0.000083 -0.000066 11 H 0.002173 0.001973 0.002397 0.000058 12 C 0.394989 0.544560 -0.054819 -0.051774 13 H 0.441877 -0.038972 0.002189 -0.001941 14 C -0.038972 5.195747 0.399797 0.396778 15 H 0.002189 0.399797 0.472546 -0.021972 16 H -0.001941 0.396778 -0.021972 0.467845 Mulliken atomic charges: 1 1 C -0.418546 2 H 0.208446 3 H 0.210163 4 C -0.210197 5 H 0.219564 6 C -0.453863 7 H 0.222937 8 H 0.224273 9 C -0.458697 10 H 0.218320 11 H 0.218660 12 C -0.203824 13 H 0.234532 14 C -0.421811 15 H 0.201563 16 H 0.208479 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000064 2 H 0.000000 3 H 0.000000 4 C 0.009367 5 H 0.000000 6 C -0.006654 7 H 0.000000 8 H 0.000000 9 C -0.021717 10 H 0.000000 11 H 0.000000 12 C 0.030708 13 H 0.000000 14 C -0.011769 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0517 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0498 YY= -37.4372 ZZ= -39.2186 XY= -0.8886 XZ= -2.1027 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1480 YY= 1.4647 ZZ= -0.3167 XY= -0.8886 XZ= -2.1027 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4745 ZZZ= -0.0849 XYY= -0.1283 XXY= -4.9240 XXZ= 1.0500 XZZ= 4.0015 YZZ= 0.8151 YYZ= 0.1319 XYZ= -1.8109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7325 YYYY= -212.9319 ZZZZ= -90.0111 XXXY= -11.2016 XXXZ= -30.3044 YYYX= 2.8035 YYYZ= 1.4219 ZZZX= -2.5823 ZZZY= -2.9687 XXYY= -148.5145 XXZZ= -145.8527 YYZZ= -50.9655 XXYZ= 1.3017 YYXZ= 0.0217 ZZXY= -3.3497 N-N= 2.176658972748D+02 E-N=-9.735486534911D+02 KE= 2.312810531794D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.0744675 B2=1.07345101 B3=1.31647726 B4=1.07724884 B5=1.50924396 B6=1.08669303 B7=1.08363554 B8=1.5532766 B9=1.08716937 B10=1.08436375 B11=1.50842205 B12=1.07507598 B13=1.3163092 B14=1.07480596 B15=1.07348241 A1=116.37453004 A2=121.84484244 A3=119.67112952 A4=125.02463584 A5=109.06863776 A6=110.28302843 A7=111.86936705 A8=108.64185458 A9=109.31656337 A10=111.77751105 A11=115.54976725 A12=124.53178007 A13=121.96165624 A14=121.77646504 D1=179.81854898 D2=0.19310388 D3=179.84937255 D4=122.85410516 D5=4.55921008 D6=-117.17074023 D7=-53.54095453 D8=-170.61649174 D9=67.68210835 D10=-58.2403713 D11=120.82663106 D12=0.64663152 D13=-179.43998739 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.0266713016,0.01344189 38,-0.0743032938|H,0.0755933697,0.0162841117,0.9990461198|H,0.96567144 6,0.009020699,-0.5944535231|C,-1.1228165653,0.0188262935,-0.7159893724 |H,-1.1322261292,0.0156923798,-1.793192554|C,-2.4815719889,0.021972562 9,-0.0590334192|H,-3.0407800124,0.8874640138,-0.4041604698|H,-2.378454 0381,0.0999709855,1.0168610513|C,-3.2933655767,-1.2569109706,-0.402713 9203|H,-3.3290983846,-1.365772916,-1.4838288488|H,-4.3128290419,-1.139 6067067,-0.0523160092|C,-2.6816128956,-2.4904687696,0.2132657067|H,-1. 6642253436,-2.6936462419,-0.0685673241|C,-3.3003657338,-3.287773632,1. 0583217901|H,-4.3150842594,-3.1129429422,1.36652365|H,-2.8186936994,-4 .1508053432,1.4772881368||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6 926612|RMSD=2.542e-009|RMSF=5.169e-006|Thermal=0.|Dipole=-0.0448964,0. 1000942,-0.0769823|PG=C01 [X(C6H10)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 18 02:40:58 2010.