Entering Link 1 = C:\G03W\l1.exe PID= 3368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 3\anti2dftopt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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; 1/14=-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=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------- Anti 2 opt DFT -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.08476 B2 1.08555 B3 1.55293 B4 1.08554 B5 1.08476 B6 1.50892 B7 1.07691 B8 1.50891 B9 1.07694 B10 1.31615 B11 1.07338 B12 1.07464 B13 1.31614 B14 1.07338 B15 1.07465 A1 107.71656 A2 109.40597 A3 108.34049 A4 109.40631 A5 111.34664 A6 115.50558 A7 111.34925 A8 115.50475 A9 124.80755 A10 121.86848 A11 121.82239 A12 124.8065 A13 121.86894 A14 121.82071 D1 117.56571 D2 62.82133 D3 179.99449 D4 58.23321 D5 -64.29542 D6 180. D7 64.28364 D8 114.6571 D9 -179.08284 D10 1.08998 D11 -114.68584 D12 179.11139 D13 -1.09606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.5529 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0855 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,9) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3162 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0734 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7166 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.406 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.9665 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3406 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.978 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.3466 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3405 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4063 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.3493 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7163 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.9725 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.9693 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5056 estimate D2E/DX2 ! ! A14 A(1,7,11) 124.8076 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6787 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.5047 estimate D2E/DX2 ! ! A17 A(4,9,14) 124.8065 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6808 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8685 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8224 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3089 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8689 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8207 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.31 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8213 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9945 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -58.2387 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 179.9947 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8321 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 58.9346 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -58.9399 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 58.2332 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 174.2693 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -6.7782 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 55.8073 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -125.2402 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -64.2954 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 114.6571 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 64.2836 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -114.6858 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -55.817 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 125.2135 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -174.277 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 6.7535 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -179.0828 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 1.09 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -0.171 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9982 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.1114 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -1.0961 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.1819 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9745 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.084758 3 1 0 1.034065 0.000000 -0.330342 4 6 0 -0.677817 -1.298436 -0.515977 5 1 0 -1.711850 -1.298479 -0.185556 6 1 0 -0.677907 -1.298396 -1.600737 7 6 0 -0.705805 1.230117 -0.515251 8 1 0 -0.674182 1.370019 -1.582570 9 6 0 0.027938 -2.528585 -0.000764 10 1 0 -0.003529 -2.668399 1.066596 11 6 0 -1.350217 2.096949 0.236811 12 1 0 -1.848964 2.950117 -0.182125 13 1 0 -1.403707 1.990905 1.304869 14 6 0 0.671849 -3.395683 -0.752920 15 1 0 1.170215 -4.249114 -0.334083 16 1 0 0.724816 -3.289880 -1.821038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084758 0.000000 3 H 1.085549 1.752655 0.000000 4 C 1.552934 2.169729 2.156603 0.000000 5 H 2.156597 2.496032 3.040898 1.085542 0.000000 6 H 2.169735 3.058966 2.496114 1.084761 1.752648 7 C 1.508918 2.138078 2.138815 2.528708 2.741282 8 H 2.199091 3.073453 2.522526 2.873723 3.185794 9 C 2.528739 2.751886 2.741287 1.508907 2.138731 10 H 2.873672 2.668463 3.185654 2.199090 2.522483 11 C 2.505267 2.634254 3.225471 3.542238 3.440655 12 H 3.486406 3.704976 4.127592 4.419643 4.250809 13 H 2.763472 2.445924 3.546879 3.829120 3.624413 14 C 3.542448 3.919070 3.440994 2.505232 3.225242 15 H 4.419954 4.630063 4.251297 3.486375 4.127300 16 H 3.829471 4.448855 3.625068 2.763406 3.546522 6 7 8 9 10 6 H 0.000000 7 C 2.751807 0.000000 8 H 2.668479 1.076914 0.000000 9 C 2.138106 3.864054 4.265465 0.000000 10 H 3.073493 4.265426 4.876133 1.076937 0.000000 11 C 3.918795 1.316154 2.072583 4.832320 5.021021 12 H 4.629654 2.091933 2.416210 5.794119 6.044224 13 H 4.448464 2.092534 3.042205 4.917324 4.870974 14 C 2.634246 4.832437 5.021159 1.316139 2.072611 15 H 3.704957 5.794330 6.044434 2.091918 2.416245 16 H 2.445848 4.917533 4.871213 2.092512 3.042228 11 12 13 14 15 11 C 0.000000 12 H 1.073383 0.000000 13 H 1.074641 1.824690 0.000000 14 C 5.936104 6.851969 6.128439 0.000000 15 H 6.852082 7.808166 6.946156 1.073377 0.000000 16 H 6.128494 6.946073 6.495274 1.074651 1.824704 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 0.543978 0.169853 0.527562 2 1 0 0.649520 1.246859 0.602515 3 1 0 0.210093 -0.197337 1.493020 4 6 0 -0.543918 -0.169818 -0.527289 5 1 0 -0.210076 0.197454 -1.492723 6 1 0 -0.649395 -1.246828 -0.602317 7 6 0 1.870281 -0.454141 0.169253 8 1 0 1.890327 -1.530863 0.165744 9 6 0 -1.870239 0.454145 -0.169039 10 1 0 -1.890244 1.530890 -0.165354 11 6 0 2.956300 0.218899 -0.146724 12 1 0 3.872878 -0.274669 -0.408306 13 1 0 2.974922 1.293351 -0.154379 14 6 0 -2.956375 -0.218940 0.146376 15 1 0 -3.873104 0.274573 0.407512 16 1 0 -2.975080 -1.293405 0.153458 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046131 1.3638269 1.3466036 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0927556326 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5709070. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.557105856 A.U. after 13 cycles Convg = 0.2426D-08 -V/T = 2.0046 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 -- -10.17992 -10.17990 -10.17860 -10.17850 -10.16621 Alpha occ. eigenvalues -- -10.16621 -0.81460 -0.77661 -0.71654 -0.63460 Alpha occ. eigenvalues -- -0.56063 -0.55133 -0.48197 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40528 -0.40445 -0.38293 -0.35184 -0.34130 Alpha occ. eigenvalues -- -0.32688 -0.26401 -0.24940 Alpha virt. eigenvalues -- 0.02319 0.03305 0.11040 0.11726 0.13204 Alpha virt. eigenvalues -- 0.15038 0.15613 0.16253 0.19147 0.19226 Alpha virt. eigenvalues -- 0.19728 0.20877 0.24112 0.29807 0.31772 Alpha virt. eigenvalues -- 0.37880 0.38372 0.50822 0.52697 0.54484 Alpha virt. eigenvalues -- 0.55120 0.57349 0.59556 0.62662 0.62793 Alpha virt. eigenvalues -- 0.66327 0.67512 0.70951 0.71516 0.73279 Alpha virt. eigenvalues -- 0.77172 0.80025 0.82140 0.86079 0.88069 Alpha virt. eigenvalues -- 0.91132 0.91508 0.95375 0.96586 0.97881 Alpha virt. eigenvalues -- 0.98278 1.00362 1.01668 1.03994 1.15606 Alpha virt. eigenvalues -- 1.23486 1.24688 1.37364 1.39246 1.43264 Alpha virt. eigenvalues -- 1.62232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131023 0.376172 0.367673 0.309630 -0.046202 -0.042004 2 H 0.376172 0.608181 -0.037034 -0.042000 -0.005063 0.005578 3 H 0.367673 -0.037034 0.605486 -0.046202 0.006434 -0.005061 4 C 0.309630 -0.042000 -0.046202 5.131024 0.367677 0.376174 5 H -0.046202 -0.005063 0.006434 0.367677 0.605487 -0.037032 6 H -0.042004 0.005578 -0.005061 0.376174 -0.037032 0.608175 7 C 0.350116 -0.044637 -0.035310 -0.046905 0.000397 -0.001756 8 H -0.054052 0.005201 -0.002631 -0.001978 -0.000254 0.003855 9 C -0.046899 -0.001757 0.000398 0.350117 -0.035321 -0.044636 10 H -0.001979 0.003855 -0.000254 -0.054054 -0.002629 0.005200 11 C -0.039162 -0.005621 0.001567 -0.002065 0.002113 0.000081 12 H 0.005276 0.000116 -0.000234 -0.000118 -0.000073 0.000009 13 H -0.012798 0.006372 0.000213 0.000236 0.000114 0.000021 14 C -0.002059 0.000081 0.002110 -0.039159 0.001563 -0.005620 15 H -0.000118 0.000009 -0.000073 0.005277 -0.000234 0.000116 16 H 0.000236 0.000021 0.000114 -0.012801 0.000213 0.006372 7 8 9 10 11 12 1 C 0.350116 -0.054052 -0.046899 -0.001979 -0.039162 0.005276 2 H -0.044637 0.005201 -0.001757 0.003855 -0.005621 0.000116 3 H -0.035310 -0.002631 0.000398 -0.000254 0.001567 -0.000234 4 C -0.046905 -0.001978 0.350117 -0.054054 -0.002065 -0.000118 5 H 0.000397 -0.000254 -0.035321 -0.002629 0.002113 -0.000073 6 H -0.001756 0.003855 -0.044636 0.005200 0.000081 0.000009 7 C 4.843971 0.372553 0.005389 0.000041 0.660008 -0.026518 8 H 0.372553 0.610767 0.000041 0.000004 -0.047344 -0.008333 9 C 0.005389 0.000041 4.843965 0.372551 -0.000057 0.000003 10 H 0.000041 0.000004 0.372551 0.610765 0.000002 0.000000 11 C 0.660008 -0.047344 -0.000057 0.000002 4.985718 0.367118 12 H -0.026518 -0.008333 0.000003 0.000000 0.367118 0.584150 13 H -0.040949 0.006136 -0.000009 -0.000001 0.377152 -0.043010 14 C -0.000057 0.000002 0.660009 -0.047342 -0.000001 0.000000 15 H 0.000003 0.000000 -0.026518 -0.008332 0.000000 0.000000 16 H -0.000009 -0.000001 -0.040950 0.006136 0.000000 0.000000 13 14 15 16 1 C -0.012798 -0.002059 -0.000118 0.000236 2 H 0.006372 0.000081 0.000009 0.000021 3 H 0.000213 0.002110 -0.000073 0.000114 4 C 0.000236 -0.039159 0.005277 -0.012801 5 H 0.000114 0.001563 -0.000234 0.000213 6 H 0.000021 -0.005620 0.000116 0.006372 7 C -0.040949 -0.000057 0.000003 -0.000009 8 H 0.006136 0.000002 0.000000 -0.000001 9 C -0.000009 0.660009 -0.026518 -0.040950 10 H -0.000001 -0.047342 -0.008332 0.006136 11 C 0.377152 -0.000001 0.000000 0.000000 12 H -0.043010 0.000000 0.000000 0.000000 13 H 0.586811 0.000000 0.000000 0.000000 14 C 0.000000 4.985721 0.367116 0.377153 15 H 0.000000 0.367116 0.584149 -0.043008 16 H 0.000000 0.377153 -0.043008 0.586810 Mulliken atomic charges: 1 1 C -0.294854 2 H 0.130528 3 H 0.142804 4 C -0.294852 5 H 0.142810 6 H 0.130527 7 C -0.036337 8 H 0.116034 9 C -0.036325 10 H 0.116037 11 C -0.299507 12 H 0.121613 13 H 0.119712 14 C -0.299516 15 H 0.121613 16 H 0.119713 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021522 2 H 0.000000 3 H 0.000000 4 C -0.021514 5 H 0.000000 6 H 0.000000 7 C 0.079698 8 H 0.000000 9 C 0.079712 10 H 0.000000 11 C -0.058182 12 H 0.000000 13 H 0.000000 14 C -0.058191 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.6697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0005 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6569 YY= -35.8314 ZZ= -40.5261 XY= -0.1818 XZ= -1.1953 YZ= -0.2262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3188 YY= 2.5067 ZZ= -2.1879 XY= -0.1818 XZ= -1.1953 YZ= -0.2262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0077 YYY= -0.0001 ZZZ= 0.0001 XYY= -0.0001 XXY= -0.0010 XXZ= -0.0090 XZZ= 0.0020 YZZ= 0.0001 YYZ= -0.0008 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.5235 YYYY= -99.1413 ZZZZ= -86.6912 XXXY= -6.2235 XXXZ= -27.9038 YYYX= 0.8869 YYYZ= -0.2692 ZZZX= 0.0783 ZZZY= -1.0337 XXYY= -183.2603 XXZZ= -210.5592 YYZZ= -33.2337 XXYZ= 1.0758 YYXZ= -0.3242 ZZXY= -0.1048 N-N= 2.130927556326D+02 E-N=-9.691942614764D+02 KE= 2.334760270041D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010914278 0.002432775 -0.008212242 2 1 0.000706833 0.000224846 0.008641586 3 1 0.008732396 -0.000421899 -0.001885827 4 6 0.010917261 -0.002425173 0.008214970 5 1 -0.008739587 0.000427397 0.001885814 6 1 -0.000704830 -0.000228192 -0.008638851 7 6 0.014060951 -0.018124890 -0.003995349 8 1 0.000338688 0.000979698 -0.010146835 9 6 -0.014066432 0.018133687 0.004017485 10 1 -0.000328153 -0.000973775 0.010130821 11 6 -0.009072296 0.012666849 0.009078733 12 1 -0.004618700 0.007618390 -0.002939823 13 1 -0.000623296 -0.000543774 0.009443250 14 6 0.009047543 -0.012696629 -0.009099564 15 1 0.004631113 -0.007616085 0.002940727 16 1 0.000632787 0.000546773 -0.009434894 ------------------------------------------------------------------- Cartesian Forces: Max 0.018133687 RMS 0.007899136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028937058 RMS 0.006193206 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 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27403 0.31459 0.31461 Eigenvalues --- 0.35332 0.35333 0.35425 0.35426 0.36367 Eigenvalues --- 0.36370 0.36648 0.36650 0.36806 0.36807 Eigenvalues --- 0.62899 0.629031000.000001000.000001000.00000 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=-5.36722510D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03005026 RMS(Int)= 0.00009863 Iteration 2 RMS(Cart)= 0.00009649 RMS(Int)= 0.00001786 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00864 0.00000 0.02403 0.02403 2.07392 R2 2.05139 0.00889 0.00000 0.02479 0.02479 2.07618 R3 2.93462 0.00342 0.00000 0.01222 0.01222 2.94684 R4 2.85144 0.00159 0.00000 0.00497 0.00497 2.85641 R5 2.05138 0.00890 0.00000 0.02481 0.02481 2.07619 R6 2.04990 0.00864 0.00000 0.02402 0.02402 2.07392 R7 2.85142 0.00160 0.00000 0.00499 0.00499 2.85641 R8 2.03507 0.01019 0.00000 0.02762 0.02762 2.06270 R9 2.48717 0.02892 0.00000 0.04558 0.04558 2.53275 R10 2.03512 0.01018 0.00000 0.02758 0.02758 2.06270 R11 2.48714 0.02894 0.00000 0.04561 0.04561 2.53275 R12 2.02840 0.00935 0.00000 0.02504 0.02504 2.05344 R13 2.03078 0.00947 0.00000 0.02547 0.02547 2.05624 R14 2.02839 0.00935 0.00000 0.02505 0.02505 2.05344 R15 2.03080 0.00946 0.00000 0.02545 0.02545 2.05624 A1 1.88001 -0.00001 0.00000 -0.01001 -0.01003 1.86998 A2 1.90949 -0.00052 0.00000 0.00005 0.00002 1.90951 A3 1.91928 -0.00123 0.00000 -0.00395 -0.00400 1.91527 A4 1.89090 -0.00127 0.00000 -0.00605 -0.00609 1.88481 A5 1.91948 -0.00055 0.00000 0.00066 0.00065 1.92013 A6 1.94337 0.00347 0.00000 0.01834 0.01830 1.96167 A7 1.89090 -0.00128 0.00000 -0.00605 -0.00610 1.88480 A8 1.90950 -0.00052 0.00000 0.00005 0.00001 1.90951 A9 1.94341 0.00347 0.00000 0.01833 0.01829 1.96170 A10 1.88000 -0.00002 0.00000 -0.01001 -0.01003 1.86997 A11 1.91938 -0.00054 0.00000 0.00073 0.00073 1.92011 A12 1.91933 -0.00123 0.00000 -0.00400 -0.00405 1.91527 A13 2.01595 -0.00115 0.00000 -0.00563 -0.00563 2.01032 A14 2.17830 0.00166 0.00000 0.00738 0.00738 2.18568 A15 2.08879 -0.00051 0.00000 -0.00176 -0.00176 2.08702 A16 2.01594 -0.00115 0.00000 -0.00564 -0.00564 2.01030 A17 2.17828 0.00167 0.00000 0.00741 0.00741 2.18570 A18 2.08882 -0.00052 0.00000 -0.00179 -0.00179 2.08703 A19 2.12701 0.00078 0.00000 0.00470 0.00470 2.13171 A20 2.12620 0.00003 0.00000 0.00018 0.00018 2.12638 A21 2.02997 -0.00081 0.00000 -0.00488 -0.00488 2.02509 A22 2.12701 0.00078 0.00000 0.00470 0.00470 2.13172 A23 2.12617 0.00003 0.00000 0.00020 0.00020 2.12637 A24 2.02999 -0.00081 0.00000 -0.00490 -0.00490 2.02509 D1 1.09644 0.00103 0.00000 0.01541 0.01540 1.11184 D2 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 D3 -1.01646 0.00038 0.00000 0.00706 0.00709 -1.00937 D4 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 D5 -1.09663 -0.00102 0.00000 -0.01533 -0.01532 -1.11195 D6 1.02860 -0.00065 0.00000 -0.00830 -0.00827 1.02033 D7 -1.02870 0.00065 0.00000 0.00831 0.00828 -1.02042 D8 1.01636 -0.00038 0.00000 -0.00706 -0.00709 1.00927 D9 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D10 3.04157 -0.00051 0.00000 0.00258 0.00258 3.04415 D11 -0.11830 -0.00053 0.00000 0.00151 0.00151 -0.11679 D12 0.97402 0.00059 0.00000 0.01686 0.01688 0.99090 D13 -2.18585 0.00057 0.00000 0.01579 0.01581 -2.17004 D14 -1.12217 0.00031 0.00000 0.01215 0.01213 -1.11004 D15 2.00114 0.00029 0.00000 0.01108 0.01106 2.01220 D16 1.12196 -0.00031 0.00000 -0.01223 -0.01221 1.10975 D17 -2.00165 -0.00028 0.00000 -0.01085 -0.01083 -2.01248 D18 -0.97419 -0.00059 0.00000 -0.01698 -0.01700 -0.99119 D19 2.18539 -0.00057 0.00000 -0.01560 -0.01562 2.16977 D20 -3.04171 0.00051 0.00000 -0.00271 -0.00272 -3.04442 D21 0.11787 0.00054 0.00000 -0.00133 -0.00133 0.11654 D22 -3.12559 0.00007 0.00000 0.00211 0.00211 -3.12347 D23 0.01902 0.00009 0.00000 0.00251 0.00251 0.02154 D24 -0.00298 0.00004 0.00000 0.00097 0.00097 -0.00202 D25 -3.14156 0.00006 0.00000 0.00136 0.00136 -3.14020 D26 3.12608 -0.00009 0.00000 -0.00265 -0.00265 3.12343 D27 -0.01913 -0.00008 0.00000 -0.00231 -0.00231 -0.02144 D28 0.00318 -0.00005 0.00000 -0.00118 -0.00118 0.00200 D29 3.14115 -0.00004 0.00000 -0.00084 -0.00084 3.14031 Item Value Threshold Converged? Maximum Force 0.028937 0.000450 NO RMS Force 0.006193 0.000300 NO Maximum Displacement 0.094957 0.001800 NO RMS Displacement 0.030040 0.001200 NO Predicted change in Energy=-2.722434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008683 0.008510 -0.000824 2 1 0 -0.007771 0.011245 1.096644 3 1 0 1.040907 0.010599 -0.325519 4 6 0 -0.669356 -1.307055 -0.515152 5 1 0 -1.718934 -1.309162 -0.190409 6 1 0 -0.670320 -1.309764 -1.612619 7 6 0 -0.711381 1.244581 -0.513778 8 1 0 -0.680619 1.380782 -1.596341 9 6 0 0.033341 -2.543154 -0.002262 10 1 0 0.002844 -2.679228 1.080325 11 6 0 -1.362160 2.135759 0.246897 12 1 0 -1.865028 3.000366 -0.177778 13 1 0 -1.414936 2.036545 1.329195 14 6 0 0.683835 -3.434481 -0.763009 15 1 0 1.186748 -4.299083 -0.338378 16 1 0 0.736419 -3.335326 -1.845321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097472 0.000000 3 H 1.098668 1.766996 0.000000 4 C 1.559402 2.184833 2.167296 0.000000 5 H 2.167294 2.515563 3.062147 1.098670 0.000000 6 H 2.184833 3.086121 2.515608 1.097471 1.766996 7 C 1.511548 2.147008 2.151434 2.551982 2.764296 8 H 2.209141 3.095243 2.540875 2.897165 3.207888 9 C 2.552011 2.781050 2.764297 1.511549 2.151419 10 H 2.897059 2.690543 3.207669 2.209130 2.540938 11 C 2.533467 2.658947 3.258634 3.593559 3.490846 12 H 3.525412 3.742780 4.171930 4.483004 4.312022 13 H 2.803466 2.477102 3.587995 3.890651 3.687189 14 C 3.593702 3.976135 3.491056 2.533476 3.258550 15 H 4.483119 4.697349 4.312168 3.525422 4.171871 16 H 3.890834 4.517578 3.687509 2.803468 3.587873 6 7 8 9 10 6 H 0.000000 7 C 2.780973 0.000000 8 H 2.690615 1.091531 0.000000 9 C 2.147008 3.893995 4.295126 0.000000 10 H 3.095243 4.295061 4.910738 1.091531 0.000000 11 C 3.975936 1.340275 2.105235 4.888940 5.073651 12 H 4.697160 2.127576 2.457274 5.862186 6.109791 13 H 4.517356 2.125734 3.086747 4.984369 4.930573 14 C 2.658947 4.889004 5.073750 1.340276 2.105240 15 H 3.742783 5.862241 6.109861 2.127582 2.457291 16 H 2.477088 4.984443 4.930686 2.125728 3.086746 11 12 13 14 15 11 C 0.000000 12 H 1.086633 0.000000 13 H 1.088116 1.844586 0.000000 14 C 6.019433 6.945966 6.222080 0.000000 15 H 6.945982 7.913348 7.049095 1.086632 0.000000 16 H 6.222072 7.049058 6.600218 1.088116 1.844587 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 -0.554813 -0.167044 0.521829 2 1 0 -0.666262 -1.256064 0.599667 3 1 0 -0.217990 0.194943 1.502943 4 6 0 0.554772 0.166989 -0.521712 5 1 0 0.217964 -0.195046 -1.502818 6 1 0 0.666180 1.256010 -0.599594 7 6 0 -1.884812 0.458221 0.168381 8 1 0 -1.897754 1.549655 0.161604 9 6 0 1.884803 -0.458216 -0.168279 10 1 0 1.897698 -1.549648 -0.161210 11 6 0 -2.998207 -0.218555 -0.145726 12 1 0 -3.925278 0.283767 -0.408371 13 1 0 -3.026851 -1.306288 -0.149422 14 6 0 2.998263 0.218604 0.145508 15 1 0 3.925347 -0.283671 0.408193 16 1 0 3.026909 1.306338 0.149002 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8076076 1.3313677 1.3135419 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8427034936 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5709079. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559598796 A.U. after 14 cycles Convg = 0.2298D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002724375 0.000795737 -0.001227563 2 1 0.000334394 -0.000256503 0.000503814 3 1 0.000654003 0.000169845 0.000225545 4 6 0.002721969 -0.000800306 0.001227344 5 1 -0.000653382 -0.000167996 -0.000226456 6 1 -0.000334776 0.000256092 -0.000504419 7 6 0.000074101 -0.000736059 0.001740997 8 1 -0.000594122 0.000590521 0.000053142 9 6 -0.000071102 0.000738580 -0.001739386 10 1 0.000592082 -0.000593420 -0.000053165 11 6 0.000930637 -0.001019563 -0.001301967 12 1 0.000451897 -0.000347579 -0.000215237 13 1 0.000192510 -0.000404788 -0.000220149 14 6 -0.000924302 0.001026827 0.001302393 15 1 -0.000454259 0.000346455 0.000215616 16 1 -0.000195274 0.000402158 0.000219491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724375 RMS 0.000889843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002929337 RMS 0.000714506 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00230 0.00647 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04078 Eigenvalues --- 0.04079 0.05389 0.05420 0.09264 0.09265 Eigenvalues --- 0.12799 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21941 0.21958 Eigenvalues --- 0.22000 0.22094 0.27517 0.31190 0.31460 Eigenvalues --- 0.34749 0.35332 0.35385 0.35425 0.36362 Eigenvalues --- 0.36369 0.36649 0.36681 0.36806 0.37132 Eigenvalues --- 0.62901 0.680691000.000001000.000001000.00000 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=-9.69813150D-05. Quartic linear search produced a step of -0.05283. Iteration 1 RMS(Cart)= 0.00808273 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07392 0.00050 -0.00127 0.00296 0.00169 2.07561 R2 2.07618 0.00056 -0.00131 0.00316 0.00185 2.07803 R3 2.94684 -0.00147 -0.00065 -0.00425 -0.00490 2.94195 R4 2.85641 -0.00207 -0.00026 -0.00591 -0.00617 2.85024 R5 2.07619 0.00056 -0.00131 0.00316 0.00185 2.07804 R6 2.07392 0.00050 -0.00127 0.00296 0.00169 2.07561 R7 2.85641 -0.00207 -0.00026 -0.00591 -0.00617 2.85024 R8 2.06270 0.00001 -0.00146 0.00187 0.00041 2.06311 R9 2.53275 -0.00293 -0.00241 -0.00130 -0.00371 2.52904 R10 2.06270 0.00001 -0.00146 0.00187 0.00041 2.06311 R11 2.53275 -0.00293 -0.00241 -0.00131 -0.00371 2.52904 R12 2.05344 -0.00040 -0.00132 0.00065 -0.00067 2.05277 R13 2.05624 -0.00019 -0.00135 0.00122 -0.00013 2.05611 R14 2.05344 -0.00040 -0.00132 0.00065 -0.00067 2.05277 R15 2.05624 -0.00019 -0.00134 0.00122 -0.00013 2.05611 A1 1.86998 -0.00023 0.00053 -0.00418 -0.00365 1.86633 A2 1.90951 -0.00007 0.00000 -0.00009 -0.00009 1.90942 A3 1.91527 0.00025 0.00021 0.00253 0.00275 1.91802 A4 1.88481 0.00018 0.00032 0.00045 0.00077 1.88558 A5 1.92013 -0.00008 -0.00003 -0.00074 -0.00078 1.91935 A6 1.96167 -0.00006 -0.00097 0.00169 0.00073 1.96240 A7 1.88480 0.00018 0.00032 0.00045 0.00077 1.88557 A8 1.90951 -0.00007 0.00000 -0.00009 -0.00009 1.90943 A9 1.96170 -0.00006 -0.00097 0.00167 0.00070 1.96241 A10 1.86997 -0.00023 0.00053 -0.00418 -0.00365 1.86633 A11 1.92011 -0.00008 -0.00004 -0.00072 -0.00076 1.91935 A12 1.91527 0.00026 0.00021 0.00253 0.00275 1.91802 A13 2.01032 0.00105 0.00030 0.00551 0.00581 2.01612 A14 2.18568 -0.00040 -0.00039 -0.00122 -0.00161 2.18408 A15 2.08702 -0.00065 0.00009 -0.00423 -0.00414 2.08288 A16 2.01030 0.00105 0.00030 0.00552 0.00582 2.01612 A17 2.18570 -0.00040 -0.00039 -0.00122 -0.00161 2.18408 A18 2.08703 -0.00065 0.00009 -0.00424 -0.00415 2.08288 A19 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A20 2.12638 -0.00033 -0.00001 -0.00196 -0.00197 2.12441 A21 2.02509 0.00060 0.00026 0.00324 0.00350 2.02859 A22 2.13172 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A23 2.12637 -0.00033 -0.00001 -0.00195 -0.00196 2.12441 A24 2.02509 0.00060 0.00026 0.00324 0.00350 2.02859 D1 1.11184 0.00022 -0.00081 0.00480 0.00399 1.11583 D2 3.14154 0.00000 0.00000 0.00004 0.00004 3.14157 D3 -1.00937 0.00023 -0.00037 0.00434 0.00396 -1.00541 D4 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D5 -1.11195 -0.00021 0.00081 -0.00472 -0.00391 -1.11586 D6 1.02033 0.00002 0.00044 -0.00043 0.00001 1.02034 D7 -1.02042 -0.00002 -0.00044 0.00049 0.00005 -1.02037 D8 1.00927 -0.00023 0.00037 -0.00427 -0.00390 1.00538 D9 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D10 3.04415 0.00000 -0.00014 0.01059 0.01045 3.05461 D11 -0.11679 0.00006 -0.00008 0.01427 0.01419 -0.10260 D12 0.99090 0.00018 -0.00089 0.01461 0.01372 1.00462 D13 -2.17004 0.00024 -0.00084 0.01829 0.01746 -2.15259 D14 -1.11004 0.00005 -0.00064 0.01343 0.01279 -1.09725 D15 2.01220 0.00011 -0.00058 0.01711 0.01653 2.02874 D16 1.10975 -0.00005 0.00065 -0.01332 -0.01267 1.09707 D17 -2.01248 -0.00011 0.00057 -0.01705 -0.01649 -2.02896 D18 -0.99119 -0.00018 0.00090 -0.01450 -0.01360 -1.00479 D19 2.16977 -0.00024 0.00082 -0.01823 -0.01741 2.15236 D20 -3.04442 0.00000 0.00014 -0.01049 -0.01034 -3.05477 D21 0.11654 -0.00006 0.00007 -0.01423 -0.01416 0.10238 D22 -3.12347 -0.00019 -0.00011 -0.00624 -0.00634 -3.12981 D23 0.02154 -0.00011 -0.00013 -0.00382 -0.00395 0.01759 D24 -0.00202 -0.00011 -0.00005 -0.00231 -0.00237 -0.00438 D25 -3.14020 -0.00003 -0.00007 0.00011 0.00003 -3.14017 D26 3.12343 0.00019 0.00014 0.00632 0.00645 3.12988 D27 -0.02144 0.00010 0.00012 0.00376 0.00388 -0.01756 D28 0.00200 0.00011 0.00006 0.00233 0.00240 0.00440 D29 3.14031 0.00002 0.00004 -0.00022 -0.00017 3.14014 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.022670 0.001800 NO RMS Displacement 0.008088 0.001200 NO Predicted change in Energy=-5.807953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013998 0.008638 0.001656 2 1 0 -0.017208 0.008419 1.100016 3 1 0 1.038879 0.016500 -0.315541 4 6 0 -0.664045 -1.307188 -0.517670 5 1 0 -1.716919 -1.315051 -0.200460 6 1 0 -0.660854 -1.306963 -1.616030 7 6 0 -0.716391 1.240010 -0.513406 8 1 0 -0.692615 1.376642 -1.596310 9 6 0 0.038348 -2.538568 -0.002628 10 1 0 0.014721 -2.675119 1.080290 11 6 0 -1.359261 2.134642 0.246479 12 1 0 -1.858358 3.000269 -0.179658 13 1 0 -1.406162 2.037111 1.329132 14 6 0 0.680997 -3.433329 -0.762550 15 1 0 1.180052 -4.298989 -0.336431 16 1 0 0.727720 -3.335890 -1.845219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098365 0.000000 3 H 1.099647 1.766121 0.000000 4 C 1.556811 2.183147 2.166323 0.000000 5 H 2.166320 2.516313 3.062792 1.099649 0.000000 6 H 2.183148 3.085679 2.516330 1.098365 1.766120 7 C 1.508284 2.146812 2.148743 2.547739 2.761761 8 H 2.210306 3.098126 2.547239 2.892615 3.200438 9 C 2.547748 2.775978 2.761766 1.508284 2.148742 10 H 2.892548 2.683801 3.200321 2.210302 2.547290 11 C 2.527759 2.655270 3.248610 3.593528 3.496864 12 H 3.519147 3.738792 4.161168 4.482725 4.317687 13 H 2.795535 2.469267 3.572960 3.891755 3.697730 14 C 3.593629 3.975207 3.497030 2.527761 3.248545 15 H 4.482824 4.695804 4.317848 3.519149 4.161107 16 H 3.891910 4.518156 3.698007 2.795536 3.572853 6 7 8 9 10 6 H 0.000000 7 C 2.775956 0.000000 8 H 2.683865 1.091749 0.000000 9 C 2.146812 3.886923 4.289871 0.000000 10 H 3.098128 4.289828 4.907268 1.091749 0.000000 11 C 3.975092 1.338311 2.101156 4.884082 5.071181 12 H 4.695682 2.124615 2.449903 5.857265 6.107858 13 H 4.517997 2.122758 3.082788 4.979662 4.928077 14 C 2.655264 4.884143 5.071270 1.338310 2.101157 15 H 3.738787 5.857330 6.107942 2.124616 2.449907 16 H 2.469253 4.979763 4.928211 2.122756 3.082788 11 12 13 14 15 11 C 0.000000 12 H 1.086278 0.000000 13 H 1.088048 1.846240 0.000000 14 C 6.015238 6.941129 6.217481 0.000000 15 H 6.941145 7.907950 7.043349 1.086278 0.000000 16 H 6.217508 7.043352 6.595384 1.088048 1.846240 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 -0.556733 -0.180324 0.513336 2 1 0 -0.666833 -1.271994 0.563749 3 1 0 -0.225083 0.154349 1.506929 4 6 0 0.556705 0.180306 -0.513242 5 1 0 0.225055 -0.154381 -1.506832 6 1 0 0.666793 1.271975 -0.563671 7 6 0 -1.881881 0.453956 0.171880 8 1 0 -1.897067 1.545559 0.181246 9 6 0 1.881862 -0.453955 -0.171790 10 1 0 1.897014 -1.545561 -0.180990 11 6 0 -2.996295 -0.214660 -0.147667 12 1 0 -3.923022 0.294796 -0.395923 13 1 0 -3.025030 -1.302141 -0.167876 14 6 0 2.996337 0.214678 0.147507 15 1 0 3.923086 -0.294764 0.395711 16 1 0 3.025111 1.302162 0.167518 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9206861 1.3340511 1.3154421 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0848472914 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5709079. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559671938 A.U. after 10 cycles Convg = 0.6077D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948257 0.000133647 -0.000607104 2 1 0.000080945 0.000004130 -0.000012848 3 1 0.000207285 0.000029717 0.000207956 4 6 0.000948992 -0.000133254 0.000606604 5 1 -0.000206597 -0.000029724 -0.000207740 6 1 -0.000081098 -0.000004382 0.000012740 7 6 0.000300864 -0.000301473 0.000347152 8 1 -0.000215771 0.000035986 0.000112228 9 6 -0.000303330 0.000300655 -0.000346586 10 1 0.000216384 -0.000036089 -0.000112314 11 6 0.000050080 0.000309753 -0.000042629 12 1 0.000113537 -0.000158523 0.000010095 13 1 0.000002825 -0.000081596 -0.000160210 14 6 -0.000051556 -0.000309911 0.000042219 15 1 -0.000112329 0.000159207 -0.000009846 16 1 -0.000001974 0.000081858 0.000160283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948992 RMS 0.000282347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362975 RMS 0.000136377 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= 5.46D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00230 0.00503 0.00648 0.01711 0.01715 Eigenvalues --- 0.03164 0.03198 0.03198 0.03222 0.04065 Eigenvalues --- 0.04085 0.05103 0.05415 0.09266 0.09277 Eigenvalues --- 0.12808 0.12915 0.15414 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21802 0.21950 Eigenvalues --- 0.22000 0.22669 0.27517 0.31187 0.31460 Eigenvalues --- 0.34889 0.35332 0.35425 0.35495 0.36368 Eigenvalues --- 0.36376 0.36649 0.36670 0.36806 0.36830 Eigenvalues --- 0.62901 0.697681000.000001000.000001000.00000 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=-1.55231057D-05. Quartic linear search produced a step of 0.28782. Iteration 1 RMS(Cart)= 0.00849754 RMS(Int)= 0.00002638 Iteration 2 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07561 -0.00001 0.00049 -0.00015 0.00033 2.07594 R2 2.07803 0.00014 0.00053 0.00039 0.00092 2.07896 R3 2.94195 -0.00026 -0.00141 -0.00043 -0.00183 2.94011 R4 2.85024 -0.00036 -0.00178 -0.00057 -0.00234 2.84790 R5 2.07804 0.00014 0.00053 0.00039 0.00092 2.07896 R6 2.07561 -0.00001 0.00049 -0.00015 0.00033 2.07594 R7 2.85024 -0.00036 -0.00178 -0.00057 -0.00235 2.84790 R8 2.06311 -0.00011 0.00012 -0.00029 -0.00017 2.06294 R9 2.52904 -0.00014 -0.00107 0.00054 -0.00053 2.52851 R10 2.06311 -0.00011 0.00012 -0.00029 -0.00017 2.06294 R11 2.52904 -0.00014 -0.00107 0.00054 -0.00053 2.52851 R12 2.05277 -0.00018 -0.00019 -0.00039 -0.00058 2.05218 R13 2.05611 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R14 2.05277 -0.00018 -0.00019 -0.00039 -0.00058 2.05218 R15 2.05611 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 A1 1.86633 -0.00006 -0.00105 -0.00212 -0.00317 1.86316 A2 1.90942 -0.00004 -0.00003 0.00017 0.00014 1.90956 A3 1.91802 -0.00013 0.00079 -0.00117 -0.00038 1.91764 A4 1.88558 -0.00008 0.00022 -0.00016 0.00006 1.88564 A5 1.91935 -0.00006 -0.00022 0.00036 0.00014 1.91949 A6 1.96240 0.00035 0.00021 0.00270 0.00290 1.96530 A7 1.88557 -0.00008 0.00022 -0.00016 0.00006 1.88564 A8 1.90943 -0.00003 -0.00003 0.00017 0.00014 1.90957 A9 1.96241 0.00035 0.00020 0.00269 0.00289 1.96530 A10 1.86633 -0.00006 -0.00105 -0.00212 -0.00317 1.86316 A11 1.91935 -0.00006 -0.00022 0.00036 0.00014 1.91949 A12 1.91802 -0.00013 0.00079 -0.00117 -0.00038 1.91764 A13 2.01612 0.00009 0.00167 -0.00001 0.00166 2.01778 A14 2.18408 0.00014 -0.00046 0.00113 0.00067 2.18474 A15 2.08288 -0.00023 -0.00119 -0.00112 -0.00232 2.08056 A16 2.01612 0.00009 0.00167 -0.00001 0.00166 2.01778 A17 2.18408 0.00014 -0.00046 0.00113 0.00066 2.18475 A18 2.08288 -0.00023 -0.00119 -0.00113 -0.00232 2.08056 A19 2.13017 -0.00004 -0.00044 -0.00006 -0.00051 2.12967 A20 2.12441 -0.00006 -0.00057 -0.00019 -0.00076 2.12365 A21 2.02859 0.00010 0.00101 0.00027 0.00127 2.02986 A22 2.13017 -0.00004 -0.00044 -0.00006 -0.00051 2.12966 A23 2.12441 -0.00006 -0.00057 -0.00019 -0.00076 2.12365 A24 2.02859 0.00010 0.00101 0.00027 0.00127 2.02986 D1 1.11583 0.00013 0.00115 0.00250 0.00365 1.11948 D2 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D3 -1.00541 0.00004 0.00114 0.00044 0.00158 -1.00382 D4 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14158 D5 -1.11586 -0.00013 -0.00113 -0.00253 -0.00365 -1.11951 D6 1.02034 -0.00009 0.00000 -0.00207 -0.00207 1.01827 D7 -1.02037 0.00009 0.00002 0.00205 0.00206 -1.01831 D8 1.00538 -0.00004 -0.00112 -0.00047 -0.00159 1.00379 D9 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D10 3.05461 -0.00001 0.00301 0.01032 0.01333 3.06794 D11 -0.10260 -0.00001 0.00409 0.00976 0.01384 -0.08876 D12 1.00462 0.00018 0.00395 0.01339 0.01734 1.02196 D13 -2.15259 0.00018 0.00502 0.01282 0.01785 -2.13473 D14 -1.09725 0.00009 0.00368 0.01155 0.01523 -1.08201 D15 2.02874 0.00009 0.00476 0.01098 0.01574 2.04448 D16 1.09707 -0.00009 -0.00365 -0.01155 -0.01519 1.08188 D17 -2.02896 -0.00009 -0.00474 -0.01089 -0.01564 -2.04460 D18 -1.00479 -0.00018 -0.00391 -0.01339 -0.01730 -1.02209 D19 2.15236 -0.00018 -0.00501 -0.01273 -0.01774 2.13462 D20 -3.05477 0.00001 -0.00298 -0.01032 -0.01330 -3.06806 D21 0.10238 0.00001 -0.00408 -0.00966 -0.01374 0.08864 D22 -3.12981 -0.00001 -0.00183 0.00085 -0.00098 -3.13079 D23 0.01759 -0.00005 -0.00114 -0.00132 -0.00245 0.01514 D24 -0.00438 0.00000 -0.00068 0.00027 -0.00042 -0.00480 D25 -3.14017 -0.00005 0.00001 -0.00190 -0.00189 3.14113 D26 3.12988 0.00001 0.00186 -0.00095 0.00090 3.13079 D27 -0.01756 0.00005 0.00112 0.00132 0.00244 -0.01512 D28 0.00440 0.00000 0.00069 -0.00028 0.00041 0.00480 D29 3.14014 0.00005 -0.00005 0.00199 0.00194 -3.14110 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.022991 0.001800 NO RMS Displacement 0.008494 0.001200 NO Predicted change in Energy=-1.506798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019278 0.009617 0.004177 2 1 0 -0.027952 0.007729 1.102682 3 1 0 1.036575 0.022265 -0.304554 4 6 0 -0.658823 -1.308204 -0.520198 5 1 0 -1.714671 -1.320857 -0.211450 6 1 0 -0.650169 -1.306311 -1.618703 7 6 0 -0.721323 1.239386 -0.511558 8 1 0 -0.704782 1.372755 -1.594914 9 6 0 0.043232 -2.537973 -0.004481 10 1 0 0.026815 -2.671284 1.078884 11 6 0 -1.357040 2.139425 0.247465 12 1 0 -1.855461 3.004211 -0.180379 13 1 0 -1.398977 2.045726 1.330444 14 6 0 0.678830 -3.438074 -0.763530 15 1 0 1.177270 -4.302854 -0.335697 16 1 0 0.720661 -3.344425 -1.846518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098541 0.000000 3 H 1.100137 1.764580 0.000000 4 C 1.555840 2.182525 2.165877 0.000000 5 H 2.165875 2.517361 3.063005 1.100137 0.000000 6 H 2.182528 3.085416 2.517381 1.098541 1.764579 7 C 1.507043 2.145579 2.148124 2.548371 2.762544 8 H 2.210238 3.098131 2.553659 2.888714 3.192083 9 C 2.548372 2.776955 2.762533 1.507042 2.148123 10 H 2.888659 2.679678 3.191977 2.210237 2.553701 11 C 2.526831 2.653676 3.242913 3.600411 3.508854 12 H 3.517558 3.736969 4.155875 4.488245 4.327470 13 H 2.794332 2.466783 3.563640 3.901481 3.716313 14 C 3.600459 3.981940 3.508929 2.526830 3.242876 15 H 4.488279 4.701343 4.327518 3.517557 4.155847 16 H 3.901562 4.527156 3.716457 2.794333 3.563582 6 7 8 9 10 6 H 0.000000 7 C 2.776941 0.000000 8 H 2.679728 1.091659 0.000000 9 C 2.145579 3.887173 4.287516 0.000000 10 H 3.098134 4.287488 4.902925 1.091659 0.000000 11 C 3.981877 1.338030 2.099424 4.888997 5.074370 12 H 4.701287 2.123807 2.446757 5.861039 6.110642 13 H 4.527067 2.121880 3.080993 4.987213 4.934202 14 C 2.653671 4.889023 5.074412 1.338029 2.099424 15 H 3.736965 5.861058 6.110670 2.123806 2.446754 16 H 2.466776 4.987259 4.934266 2.121880 3.080993 11 12 13 14 15 11 C 0.000000 12 H 1.085969 0.000000 13 H 1.087834 1.846526 0.000000 14 C 6.022904 6.947354 6.226883 0.000000 15 H 6.947356 7.912950 7.051067 1.085969 0.000000 16 H 6.226895 7.051071 6.606034 1.087834 1.846526 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 -0.559680 -0.192526 0.504859 2 1 0 -0.670451 -1.285224 0.527911 3 1 0 -0.232587 0.114283 1.509438 4 6 0 0.559667 0.192508 -0.504820 5 1 0 0.232580 -0.114319 -1.509396 6 1 0 0.670428 1.285207 -0.527890 7 6 0 -1.882686 0.449674 0.175600 8 1 0 -1.896199 1.541006 0.198701 9 6 0 1.882679 -0.449675 -0.175552 10 1 0 1.896172 -1.541009 -0.198516 11 6 0 -3.000387 -0.210414 -0.148976 12 1 0 -3.925593 0.306013 -0.386937 13 1 0 -3.031984 -1.297197 -0.184856 14 6 0 3.000407 0.210434 0.148892 15 1 0 3.925614 -0.305982 0.386872 16 1 0 3.032021 1.297220 0.184656 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0411039 1.3317301 1.3125365 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0858686110 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5709079. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.559691251 A.U. after 10 cycles Convg = 0.5036D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104211 -0.000255267 0.000029870 2 1 -0.000054381 0.000005250 -0.000031205 3 1 -0.000011790 0.000042015 0.000053383 4 6 -0.000104834 0.000255142 -0.000030068 5 1 0.000011733 -0.000041664 -0.000053361 6 1 0.000054347 -0.000005357 0.000031392 7 6 -0.000044675 -0.000028727 -0.000192216 8 1 -0.000014429 -0.000101847 -0.000007395 9 6 0.000045876 0.000029398 0.000192328 10 1 0.000013449 0.000101356 0.000007284 11 6 -0.000039339 0.000188422 0.000191655 12 1 0.000027710 0.000030101 0.000021111 13 1 -0.000035806 0.000039788 -0.000000526 14 6 0.000040693 -0.000188168 -0.000191502 15 1 -0.000028047 -0.000030410 -0.000021239 16 1 0.000035283 -0.000040032 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255267 RMS 0.000094614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318080 RMS 0.000072575 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= 1.28D+00 RLast= 5.53D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00230 0.00315 0.00648 0.01708 0.01714 Eigenvalues --- 0.03148 0.03198 0.03198 0.03236 0.04041 Eigenvalues --- 0.04065 0.05407 0.05418 0.09261 0.09309 Eigenvalues --- 0.12830 0.12933 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16968 0.21947 0.22000 Eigenvalues --- 0.22040 0.22472 0.27335 0.31460 0.33305 Eigenvalues --- 0.35271 0.35332 0.35425 0.35835 0.36368 Eigenvalues --- 0.36492 0.36649 0.36758 0.36806 0.37688 Eigenvalues --- 0.62901 0.715891000.000001000.000001000.00000 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=-3.60960636D-06. Quartic linear search produced a step of 0.26496. Iteration 1 RMS(Cart)= 0.00577230 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07594 -0.00003 0.00009 0.00004 0.00013 2.07607 R2 2.07896 -0.00003 0.00024 0.00001 0.00026 2.07921 R3 2.94011 -0.00009 -0.00049 -0.00057 -0.00105 2.93906 R4 2.84790 0.00016 -0.00062 0.00036 -0.00026 2.84764 R5 2.07896 -0.00003 0.00024 0.00001 0.00026 2.07921 R6 2.07594 -0.00003 0.00009 0.00004 0.00013 2.07607 R7 2.84790 0.00016 -0.00062 0.00037 -0.00026 2.84764 R8 2.06294 0.00000 -0.00004 0.00010 0.00005 2.06299 R9 2.52851 0.00032 -0.00014 0.00046 0.00032 2.52883 R10 2.06294 0.00000 -0.00004 0.00010 0.00005 2.06299 R11 2.52851 0.00032 -0.00014 0.00046 0.00032 2.52883 R12 2.05218 0.00000 -0.00015 0.00007 -0.00008 2.05210 R13 2.05571 0.00000 -0.00011 0.00008 -0.00003 2.05568 R14 2.05218 0.00000 -0.00015 0.00007 -0.00008 2.05210 R15 2.05571 0.00000 -0.00011 0.00008 -0.00003 2.05568 A1 1.86316 0.00000 -0.00084 0.00018 -0.00066 1.86250 A2 1.90956 0.00002 0.00004 0.00027 0.00031 1.90987 A3 1.91764 -0.00003 -0.00010 -0.00007 -0.00018 1.91746 A4 1.88564 0.00000 0.00002 0.00015 0.00016 1.88580 A5 1.91949 -0.00001 0.00004 -0.00029 -0.00026 1.91924 A6 1.96530 0.00001 0.00077 -0.00020 0.00057 1.96587 A7 1.88564 0.00000 0.00002 0.00015 0.00016 1.88580 A8 1.90957 0.00002 0.00004 0.00027 0.00031 1.90987 A9 1.96530 0.00001 0.00077 -0.00020 0.00056 1.96586 A10 1.86316 0.00000 -0.00084 0.00018 -0.00066 1.86250 A11 1.91949 -0.00001 0.00004 -0.00029 -0.00025 1.91924 A12 1.91764 -0.00003 -0.00010 -0.00008 -0.00018 1.91746 A13 2.01778 -0.00011 0.00044 -0.00049 -0.00005 2.01773 A14 2.18474 0.00006 0.00018 0.00012 0.00030 2.18504 A15 2.08056 0.00005 -0.00061 0.00039 -0.00022 2.08034 A16 2.01778 -0.00011 0.00044 -0.00049 -0.00005 2.01773 A17 2.18475 0.00006 0.00018 0.00012 0.00030 2.18504 A18 2.08056 0.00005 -0.00062 0.00039 -0.00022 2.08034 A19 2.12967 -0.00001 -0.00013 -0.00012 -0.00026 2.12941 A20 2.12365 0.00006 -0.00020 0.00037 0.00017 2.12382 A21 2.02986 -0.00005 0.00034 -0.00026 0.00008 2.02994 A22 2.12966 -0.00001 -0.00013 -0.00012 -0.00025 2.12941 A23 2.12365 0.00006 -0.00020 0.00037 0.00017 2.12382 A24 2.02986 -0.00005 0.00034 -0.00026 0.00008 2.02994 D1 1.11948 -0.00002 0.00097 -0.00041 0.00056 1.12003 D2 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 -1.00382 -0.00001 0.00042 -0.00002 0.00040 -1.00342 D4 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D5 -1.11951 0.00002 -0.00097 0.00045 -0.00051 -1.12003 D6 1.01827 0.00001 -0.00055 0.00041 -0.00014 1.01814 D7 -1.01831 -0.00001 0.00055 -0.00037 0.00017 -1.01813 D8 1.00379 0.00001 -0.00042 0.00006 -0.00036 1.00343 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D10 3.06794 0.00003 0.00353 0.00488 0.00841 3.07634 D11 -0.08876 0.00005 0.00367 0.00695 0.01061 -0.07814 D12 1.02196 0.00005 0.00459 0.00488 0.00947 1.03143 D13 -2.13473 0.00008 0.00473 0.00695 0.01168 -2.12305 D14 -1.08201 0.00005 0.00404 0.00503 0.00907 -1.07294 D15 2.04448 0.00007 0.00417 0.00710 0.01127 2.05575 D16 1.08188 -0.00005 -0.00403 -0.00497 -0.00900 1.07288 D17 -2.04460 -0.00007 -0.00414 -0.00709 -0.01124 -2.05584 D18 -1.02209 -0.00005 -0.00458 -0.00482 -0.00941 -1.03149 D19 2.13462 -0.00008 -0.00470 -0.00694 -0.01164 2.12297 D20 -3.06806 -0.00003 -0.00352 -0.00482 -0.00834 -3.07640 D21 0.08864 -0.00005 -0.00364 -0.00694 -0.01058 0.07806 D22 -3.13079 -0.00004 -0.00026 -0.00245 -0.00271 -3.13350 D23 0.01514 -0.00002 -0.00065 -0.00120 -0.00185 0.01329 D24 -0.00480 -0.00002 -0.00011 -0.00032 -0.00043 -0.00523 D25 3.14113 0.00001 -0.00050 0.00093 0.00043 3.14156 D26 3.13079 0.00004 0.00024 0.00251 0.00274 3.13353 D27 -0.01512 0.00002 0.00065 0.00120 0.00184 -0.01328 D28 0.00480 0.00002 0.00011 0.00032 0.00043 0.00524 D29 -3.14110 -0.00001 0.00051 -0.00099 -0.00047 -3.14158 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.014069 0.001800 NO RMS Displacement 0.005771 0.001200 NO Predicted change in Energy=-4.982317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022449 0.009988 0.006241 2 1 0 -0.035199 0.006801 1.104771 3 1 0 1.034832 0.026245 -0.297882 4 6 0 -0.655657 -1.308577 -0.522282 5 1 0 -1.712939 -1.324831 -0.218161 6 1 0 -0.642907 -1.305392 -1.620811 7 6 0 -0.725374 1.238715 -0.510381 8 1 0 -0.712226 1.369208 -1.594160 9 6 0 0.047269 -2.537302 -0.005657 10 1 0 0.034173 -2.667763 1.078126 11 6 0 -1.356235 2.142685 0.248317 12 1 0 -1.853349 3.007687 -0.180499 13 1 0 -1.394565 2.052506 1.331712 14 6 0 0.678055 -3.441320 -0.764361 15 1 0 1.175155 -4.306330 -0.335543 16 1 0 0.716321 -3.351184 -1.847761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098608 0.000000 3 H 1.100272 1.764307 0.000000 4 C 1.555282 2.182312 2.165608 0.000000 5 H 2.165607 2.517579 3.063007 1.100272 0.000000 6 H 2.182314 3.085443 2.517580 1.098608 1.764306 7 C 1.506907 2.145383 2.147921 2.548274 2.762688 8 H 2.210103 3.098185 2.556580 2.884901 3.186322 9 C 2.548272 2.777104 2.762688 1.506907 2.147924 10 H 2.884873 2.675596 3.186282 2.210103 2.556605 11 C 2.527050 2.653423 3.239576 3.604975 3.516890 12 H 3.517565 3.736698 4.152634 4.492374 4.334957 13 H 2.794897 2.466635 3.558550 3.908984 3.729594 14 C 3.605006 3.986467 3.516945 2.527050 3.239555 15 H 4.492402 4.705588 4.335010 3.517565 4.152614 16 H 3.909039 4.534125 3.729692 2.794899 3.558512 6 7 8 9 10 6 H 0.000000 7 C 2.777109 0.000000 8 H 2.675631 1.091686 0.000000 9 C 2.145383 3.887161 4.284973 0.000000 10 H 3.098186 4.284954 4.898506 1.091686 0.000000 11 C 3.986442 1.338197 2.099461 4.892505 5.075651 12 H 4.705563 2.123774 2.446469 5.864284 6.112088 13 H 4.534078 2.122117 3.081105 4.993373 4.938272 14 C 2.653420 4.892530 5.075690 1.338197 2.099460 15 H 3.736695 5.864307 6.112124 2.123773 2.446467 16 H 2.466632 4.993420 4.938336 2.122117 3.081105 11 12 13 14 15 11 C 0.000000 12 H 1.085926 0.000000 13 H 1.087817 1.846521 0.000000 14 C 6.028679 6.952597 6.234693 0.000000 15 H 6.952599 7.917747 7.058186 1.085926 0.000000 16 H 6.234712 7.058202 6.615493 1.087817 1.846520 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 0.561232 0.200731 0.499470 2 1 0 0.672483 1.293682 0.504145 3 1 0 0.237424 -0.088689 1.510402 4 6 0 -0.561224 -0.200731 -0.499441 5 1 0 -0.237413 0.088686 -1.510372 6 1 0 -0.672477 -1.293682 -0.504116 7 6 0 1.883124 -0.447089 0.177441 8 1 0 1.894325 -1.538216 0.210537 9 6 0 -1.883114 0.447090 -0.177409 10 1 0 -1.894300 1.538219 -0.210447 11 6 0 3.003446 0.207567 -0.149780 12 1 0 3.928142 -0.313303 -0.379707 13 1 0 3.037901 1.293889 -0.195201 14 6 0 -3.003461 -0.207568 0.149726 15 1 0 -3.928160 0.313304 0.379637 16 1 0 -3.037939 -1.293892 0.195073 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1145364 1.3300248 1.3103941 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0559313169 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559698228 A.U. after 12 cycles Convg = 0.3148D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243170 -0.000217263 0.000149455 2 1 -0.000067412 0.000001829 -0.000053479 3 1 -0.000057474 0.000047255 0.000019443 4 6 -0.000242486 0.000218036 -0.000149701 5 1 0.000057662 -0.000047555 -0.000019072 6 1 0.000067344 -0.000001837 0.000053464 7 6 -0.000090794 0.000210550 -0.000122445 8 1 -0.000009678 -0.000104827 0.000000426 9 6 0.000089574 -0.000211425 0.000122239 10 1 0.000009883 0.000105126 -0.000000414 11 6 0.000079312 0.000032822 0.000074136 12 1 -0.000028148 0.000030932 0.000015447 13 1 -0.000037063 0.000025782 0.000002909 14 6 -0.000080001 -0.000033413 -0.000074032 15 1 0.000028634 -0.000030599 -0.000015464 16 1 0.000037477 -0.000025415 -0.000002912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243170 RMS 0.000099531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215710 RMS 0.000053811 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.40D+00 RLast= 3.55D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00210 0.00230 0.00648 0.01708 0.01793 Eigenvalues --- 0.03147 0.03198 0.03198 0.03370 0.04037 Eigenvalues --- 0.04059 0.05405 0.05654 0.09215 0.09316 Eigenvalues --- 0.12834 0.12987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16769 0.21946 0.22000 Eigenvalues --- 0.22029 0.22945 0.27663 0.31460 0.33732 Eigenvalues --- 0.35332 0.35392 0.35425 0.36130 0.36368 Eigenvalues --- 0.36567 0.36649 0.36806 0.37034 0.37699 Eigenvalues --- 0.62901 0.682221000.000001000.000001000.00000 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=-9.91271916D-07. Quartic linear search produced a step of 0.30337. Iteration 1 RMS(Cart)= 0.00270474 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07607 -0.00005 0.00004 -0.00012 -0.00008 2.07599 R2 2.07921 -0.00006 0.00008 -0.00013 -0.00006 2.07916 R3 2.93906 0.00005 -0.00032 0.00015 -0.00017 2.93889 R4 2.84764 0.00022 -0.00008 0.00057 0.00049 2.84814 R5 2.07921 -0.00006 0.00008 -0.00013 -0.00006 2.07916 R6 2.07607 -0.00005 0.00004 -0.00012 -0.00008 2.07599 R7 2.84764 0.00022 -0.00008 0.00057 0.00049 2.84814 R8 2.06299 -0.00001 0.00002 -0.00002 -0.00001 2.06298 R9 2.52883 0.00011 0.00010 0.00003 0.00012 2.52895 R10 2.06299 -0.00001 0.00002 -0.00002 -0.00001 2.06298 R11 2.52883 0.00011 0.00010 0.00003 0.00012 2.52895 R12 2.05210 0.00003 -0.00002 0.00009 0.00006 2.05216 R13 2.05568 0.00000 -0.00001 0.00000 -0.00001 2.05567 R14 2.05210 0.00003 -0.00002 0.00009 0.00006 2.05216 R15 2.05568 0.00000 -0.00001 0.00000 -0.00001 2.05567 A1 1.86250 0.00002 -0.00020 0.00033 0.00012 1.86262 A2 1.90987 0.00001 0.00009 0.00009 0.00018 1.91005 A3 1.91746 -0.00002 -0.00005 -0.00016 -0.00022 1.91725 A4 1.88580 0.00002 0.00005 0.00021 0.00026 1.88606 A5 1.91924 -0.00002 -0.00008 -0.00035 -0.00043 1.91881 A6 1.96587 0.00000 0.00017 -0.00008 0.00010 1.96596 A7 1.88580 0.00002 0.00005 0.00021 0.00026 1.88606 A8 1.90987 0.00001 0.00009 0.00009 0.00018 1.91005 A9 1.96586 0.00000 0.00017 -0.00007 0.00010 1.96596 A10 1.86250 0.00002 -0.00020 0.00033 0.00013 1.86262 A11 1.91924 -0.00003 -0.00008 -0.00036 -0.00043 1.91881 A12 1.91746 -0.00002 -0.00005 -0.00016 -0.00022 1.91725 A13 2.01773 -0.00010 -0.00002 -0.00044 -0.00046 2.01727 A14 2.18504 0.00002 0.00009 0.00004 0.00013 2.18518 A15 2.08034 0.00007 -0.00007 0.00039 0.00032 2.08066 A16 2.01773 -0.00010 -0.00002 -0.00044 -0.00046 2.01727 A17 2.18504 0.00002 0.00009 0.00004 0.00013 2.18518 A18 2.08034 0.00007 -0.00007 0.00039 0.00032 2.08066 A19 2.12941 0.00001 -0.00008 0.00007 -0.00001 2.12941 A20 2.12382 0.00004 0.00005 0.00016 0.00021 2.12403 A21 2.02994 -0.00005 0.00002 -0.00023 -0.00020 2.02974 A22 2.12941 0.00001 -0.00008 0.00007 0.00000 2.12941 A23 2.12382 0.00004 0.00005 0.00016 0.00021 2.12403 A24 2.02994 -0.00005 0.00002 -0.00023 -0.00020 2.02974 D1 1.12003 -0.00004 0.00017 -0.00057 -0.00040 1.11963 D2 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D3 -1.00342 -0.00002 0.00012 -0.00022 -0.00010 -1.00352 D4 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D5 -1.12003 0.00004 -0.00016 0.00052 0.00036 -1.11967 D6 1.01814 0.00002 -0.00004 0.00033 0.00028 1.01842 D7 -1.01813 -0.00002 0.00005 -0.00038 -0.00032 -1.01846 D8 1.00343 0.00002 -0.00011 0.00017 0.00006 1.00349 D9 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 3.07634 0.00004 0.00255 0.00247 0.00502 3.08136 D11 -0.07814 0.00003 0.00322 0.00152 0.00474 -0.07340 D12 1.03143 0.00004 0.00287 0.00238 0.00525 1.03668 D13 -2.12305 0.00003 0.00354 0.00143 0.00498 -2.11808 D14 -1.07294 0.00004 0.00275 0.00241 0.00516 -1.06778 D15 2.05575 0.00003 0.00342 0.00147 0.00489 2.06064 D16 1.07288 -0.00004 -0.00273 -0.00243 -0.00516 1.06773 D17 -2.05584 -0.00003 -0.00341 -0.00144 -0.00485 -2.06069 D18 -1.03149 -0.00004 -0.00285 -0.00239 -0.00524 -1.03674 D19 2.12297 -0.00003 -0.00353 -0.00141 -0.00494 2.11803 D20 -3.07640 -0.00004 -0.00253 -0.00248 -0.00501 -3.08142 D21 0.07806 -0.00003 -0.00321 -0.00150 -0.00471 0.07335 D22 -3.13350 0.00001 -0.00082 0.00106 0.00024 -3.13327 D23 0.01329 -0.00001 -0.00056 -0.00006 -0.00062 0.01267 D24 -0.00523 0.00001 -0.00013 0.00008 -0.00005 -0.00529 D25 3.14156 -0.00002 0.00013 -0.00104 -0.00091 3.14065 D26 3.13353 -0.00002 0.00083 -0.00110 -0.00027 3.13326 D27 -0.01328 0.00001 0.00056 0.00006 0.00062 -0.01267 D28 0.00524 -0.00001 0.00013 -0.00008 0.00005 0.00529 D29 -3.14158 0.00002 -0.00014 0.00108 0.00093 -3.14064 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006502 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in Energy=-2.084164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023670 0.010055 0.007380 2 1 0 -0.038639 0.006231 1.105836 3 1 0 1.034135 0.027985 -0.294714 4 6 0 -0.654458 -1.308657 -0.523403 5 1 0 -1.712259 -1.326596 -0.221292 6 1 0 -0.639507 -1.304827 -1.621859 7 6 0 -0.726789 1.238777 -0.509750 8 1 0 -0.715627 1.367116 -1.593804 9 6 0 0.048676 -2.537378 -0.006291 10 1 0 0.037578 -2.665696 1.077766 11 6 0 -1.355554 2.144471 0.248749 12 1 0 -1.853004 3.009094 -0.180526 13 1 0 -1.392520 2.055916 1.332321 14 6 0 0.677389 -3.443092 -0.764810 15 1 0 1.174858 -4.307710 -0.335547 16 1 0 0.714299 -3.354554 -1.848385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098565 0.000000 3 H 1.100243 1.764330 0.000000 4 C 1.555193 2.182334 2.165701 0.000000 5 H 2.165700 2.517677 3.063162 1.100243 0.000000 6 H 2.182335 3.085488 2.517693 1.098565 1.764329 7 C 1.507169 2.145423 2.147815 2.548497 2.763240 8 H 2.210025 3.098125 2.557845 2.882579 3.183261 9 C 2.548496 2.777480 2.763224 1.507169 2.147815 10 H 2.882554 2.673161 3.183198 2.210025 2.557864 11 C 2.527431 2.653476 3.238129 3.607194 3.520864 12 H 3.517955 3.736822 4.151581 4.494113 4.338165 13 H 2.795490 2.466880 3.556459 3.912646 3.735952 14 C 3.607213 3.988714 3.520886 2.527431 3.238114 15 H 4.494125 4.707467 4.338171 3.517955 4.151571 16 H 3.912679 4.537534 3.736009 2.795491 3.556435 6 7 8 9 10 6 H 0.000000 7 C 2.777467 0.000000 8 H 2.673174 1.091682 0.000000 9 C 2.145423 3.887693 4.283623 0.000000 10 H 3.098126 4.283617 4.895731 1.091682 0.000000 11 C 3.988678 1.338263 2.099712 4.894550 5.076002 12 H 4.707433 2.123858 2.446850 5.866012 6.112352 13 H 4.537488 2.122296 3.081369 4.996726 4.940000 14 C 2.653475 4.894555 5.076005 1.338263 2.099711 15 H 3.736821 5.866014 6.112348 2.123858 2.446849 16 H 2.466878 4.996736 4.940007 2.122296 3.081369 11 12 13 14 15 11 C 0.000000 12 H 1.085959 0.000000 13 H 1.087813 1.846429 0.000000 14 C 6.031668 6.955213 6.238715 0.000000 15 H 6.955216 7.920076 7.061795 1.085959 0.000000 16 H 6.238713 7.061786 6.620330 1.087813 1.846429 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 -0.561855 -0.204650 0.497096 2 1 0 -0.673410 -1.297528 0.492979 3 1 0 -0.239696 0.076834 1.510760 4 6 0 0.561850 0.204632 -0.497087 5 1 0 0.239699 -0.076870 -1.510749 6 1 0 0.673394 1.297511 -0.492985 7 6 0 -1.883564 0.445901 0.178619 8 1 0 -1.893002 1.536914 0.215646 9 6 0 1.883564 -0.445901 -0.178595 10 1 0 1.893000 -1.536916 -0.215555 11 6 0 -3.005030 -0.206201 -0.150052 12 1 0 -3.929272 0.316674 -0.377396 13 1 0 -3.040913 -1.292268 -0.200128 14 6 0 3.005035 0.206219 0.150021 15 1 0 3.929279 -0.316644 0.377383 16 1 0 3.040920 1.292289 0.200039 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1437326 1.3290637 1.3092524 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0287245293 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559700995 A.U. after 12 cycles Convg = 0.3074D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151666 -0.000089392 0.000094942 2 1 -0.000045399 -0.000007725 -0.000026631 3 1 -0.000025301 0.000014964 0.000017676 4 6 -0.000151781 0.000089277 -0.000094986 5 1 0.000025199 -0.000014765 -0.000017717 6 1 0.000045404 0.000007661 0.000026665 7 6 -0.000109572 0.000103787 -0.000039599 8 1 0.000001439 -0.000046320 0.000003851 9 6 0.000110139 -0.000103596 0.000039592 10 1 -0.000001893 0.000046097 -0.000003849 11 6 0.000055822 -0.000027450 0.000000473 12 1 0.000002373 0.000022793 0.000011653 13 1 -0.000004786 0.000015212 0.000002858 14 6 -0.000055262 0.000027672 -0.000000347 15 1 -0.000002600 -0.000022920 -0.000011699 16 1 0.000004552 -0.000015295 -0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151781 RMS 0.000056026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094368 RMS 0.000024824 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= 1.33D+00 RLast= 1.75D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00207 0.00230 0.00648 0.01709 0.01835 Eigenvalues --- 0.03161 0.03198 0.03198 0.03487 0.04036 Eigenvalues --- 0.04069 0.05258 0.05404 0.09233 0.09318 Eigenvalues --- 0.12835 0.13045 0.14866 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16051 0.21946 0.21971 Eigenvalues --- 0.22000 0.23173 0.27669 0.29662 0.31460 Eigenvalues --- 0.35052 0.35332 0.35425 0.35519 0.36368 Eigenvalues --- 0.36454 0.36649 0.36723 0.36806 0.37835 Eigenvalues --- 0.62901 0.702871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.07645197D-07. Quartic linear search produced a step of 0.30487. Iteration 1 RMS(Cart)= 0.00107849 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07599 -0.00003 -0.00003 -0.00008 -0.00010 2.07588 R2 2.07916 -0.00003 -0.00002 -0.00007 -0.00009 2.07907 R3 2.93889 0.00001 -0.00005 0.00001 -0.00004 2.93885 R4 2.84814 0.00009 0.00015 0.00024 0.00039 2.84853 R5 2.07916 -0.00003 -0.00002 -0.00007 -0.00009 2.07907 R6 2.07599 -0.00003 -0.00003 -0.00008 -0.00010 2.07588 R7 2.84814 0.00009 0.00015 0.00024 0.00039 2.84853 R8 2.06298 -0.00001 0.00000 -0.00003 -0.00003 2.06295 R9 2.52895 -0.00001 0.00004 -0.00006 -0.00002 2.52893 R10 2.06298 -0.00001 0.00000 -0.00003 -0.00003 2.06295 R11 2.52895 -0.00001 0.00004 -0.00006 -0.00002 2.52893 R12 2.05216 0.00001 0.00002 0.00002 0.00004 2.05221 R13 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05566 R14 2.05216 0.00001 0.00002 0.00002 0.00004 2.05221 R15 2.05567 0.00000 0.00000 -0.00001 -0.00001 2.05566 A1 1.86262 0.00001 0.00004 0.00020 0.00023 1.86285 A2 1.91005 0.00001 0.00005 0.00001 0.00007 1.91012 A3 1.91725 0.00000 -0.00007 -0.00006 -0.00013 1.91712 A4 1.88606 0.00001 0.00008 0.00003 0.00011 1.88617 A5 1.91881 0.00001 -0.00013 0.00006 -0.00007 1.91874 A6 1.96596 -0.00003 0.00003 -0.00021 -0.00018 1.96578 A7 1.88606 0.00001 0.00008 0.00003 0.00011 1.88617 A8 1.91005 0.00001 0.00005 0.00001 0.00006 1.91012 A9 1.96596 -0.00003 0.00003 -0.00021 -0.00018 1.96578 A10 1.86262 0.00001 0.00004 0.00019 0.00023 1.86285 A11 1.91881 0.00001 -0.00013 0.00006 -0.00007 1.91874 A12 1.91725 0.00000 -0.00007 -0.00006 -0.00013 1.91712 A13 2.01727 -0.00004 -0.00014 -0.00018 -0.00032 2.01695 A14 2.18518 0.00000 0.00004 -0.00002 0.00002 2.18520 A15 2.08066 0.00004 0.00010 0.00021 0.00031 2.08097 A16 2.01727 -0.00004 -0.00014 -0.00018 -0.00032 2.01695 A17 2.18518 0.00000 0.00004 -0.00002 0.00002 2.18520 A18 2.08066 0.00004 0.00010 0.00021 0.00031 2.08097 A19 2.12941 0.00001 0.00000 0.00008 0.00008 2.12948 A20 2.12403 0.00001 0.00006 0.00003 0.00009 2.12412 A21 2.02974 -0.00002 -0.00006 -0.00011 -0.00017 2.02957 A22 2.12941 0.00001 0.00000 0.00008 0.00008 2.12948 A23 2.12403 0.00001 0.00006 0.00003 0.00009 2.12412 A24 2.02974 -0.00002 -0.00006 -0.00011 -0.00017 2.02957 D1 1.11963 -0.00002 -0.00012 -0.00019 -0.00031 1.11931 D2 3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14156 D3 -1.00352 -0.00001 -0.00003 -0.00016 -0.00019 -1.00371 D4 3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14155 D5 -1.11967 0.00002 0.00011 0.00032 0.00043 -1.11924 D6 1.01842 0.00001 0.00009 0.00010 0.00018 1.01861 D7 -1.01846 -0.00001 -0.00010 0.00003 -0.00007 -1.01853 D8 1.00349 0.00001 0.00002 0.00028 0.00030 1.00378 D9 3.14158 0.00000 -0.00001 0.00006 0.00006 -3.14155 D10 3.08136 0.00003 0.00153 -0.00001 0.00152 3.08288 D11 -0.07340 0.00004 0.00145 0.00079 0.00224 -0.07116 D12 1.03668 0.00001 0.00160 -0.00024 0.00136 1.03804 D13 -2.11808 0.00002 0.00152 0.00056 0.00207 -2.11601 D14 -1.06778 0.00002 0.00157 -0.00019 0.00139 -1.06640 D15 2.06064 0.00003 0.00149 0.00061 0.00210 2.06274 D16 1.06773 -0.00002 -0.00157 0.00020 -0.00137 1.06636 D17 -2.06069 -0.00003 -0.00148 -0.00062 -0.00210 -2.06279 D18 -1.03674 -0.00001 -0.00160 0.00026 -0.00134 -1.03807 D19 2.11803 -0.00002 -0.00151 -0.00056 -0.00207 2.11596 D20 -3.08142 -0.00003 -0.00153 0.00003 -0.00150 -3.08292 D21 0.07335 -0.00004 -0.00144 -0.00080 -0.00224 0.07111 D22 -3.13327 -0.00001 0.00007 -0.00076 -0.00069 -3.13396 D23 0.01267 0.00000 -0.00019 -0.00008 -0.00027 0.01240 D24 -0.00529 0.00000 -0.00002 0.00007 0.00005 -0.00524 D25 3.14065 0.00001 -0.00028 0.00074 0.00047 3.14112 D26 3.13326 0.00001 -0.00008 0.00078 0.00070 3.13397 D27 -0.01267 0.00000 0.00019 0.00008 0.00027 -0.01239 D28 0.00529 0.00000 0.00002 -0.00007 -0.00005 0.00523 D29 -3.14064 -0.00001 0.00028 -0.00077 -0.00048 -3.14113 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002742 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-6.227560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024115 0.010086 0.007803 2 1 0 -0.040012 0.006024 1.106192 3 1 0 1.033818 0.028739 -0.293624 4 6 0 -0.653987 -1.308675 -0.523881 5 1 0 -1.711930 -1.327308 -0.222488 6 1 0 -0.638056 -1.304630 -1.622269 7 6 0 -0.727672 1.238716 -0.509554 8 1 0 -0.716832 1.366334 -1.593679 9 6 0 0.049537 -2.537306 -0.006483 10 1 0 0.038692 -2.664889 1.077646 11 6 0 -1.355501 2.145065 0.248915 12 1 0 -1.852750 3.009826 -0.180369 13 1 0 -1.391627 2.057271 1.332573 14 6 0 0.677333 -3.443703 -0.764922 15 1 0 1.174551 -4.308467 -0.335609 16 1 0 0.713459 -3.355948 -1.848582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098511 0.000000 3 H 1.100195 1.764401 0.000000 4 C 1.555171 2.182324 2.165728 0.000000 5 H 2.165728 2.517633 3.063178 1.100195 0.000000 6 H 2.182324 3.085445 2.517605 1.098511 1.764400 7 C 1.507376 2.145469 2.147910 2.548497 2.763269 8 H 2.209980 3.098036 2.558140 2.881682 3.182153 9 C 2.548497 2.777516 2.763304 1.507376 2.147911 10 H 2.881666 2.672225 3.182183 2.209980 2.558153 11 C 2.527619 2.653475 3.237596 3.607999 3.522306 12 H 3.518203 3.736855 4.151142 4.494940 4.339624 13 H 2.795723 2.466926 3.555593 3.914093 3.738473 14 C 3.608018 3.989520 3.522365 2.527619 3.237583 15 H 4.494957 4.708375 4.339692 3.518203 4.151130 16 H 3.914125 4.538862 3.738534 2.795723 3.555570 6 7 8 9 10 6 H 0.000000 7 C 2.777549 0.000000 8 H 2.672279 1.091664 0.000000 9 C 2.145470 3.887863 4.283097 0.000000 10 H 3.098037 4.283065 4.894645 1.091664 0.000000 11 C 3.989543 1.338250 2.099874 4.895300 5.076044 12 H 4.708406 2.123910 2.447206 5.866823 6.112491 13 H 4.538869 2.122333 3.081508 4.998015 4.940606 14 C 2.653474 4.895334 5.076120 1.338250 2.099874 15 H 3.736854 5.866852 6.112564 2.123910 2.447206 16 H 2.466924 4.998079 4.940714 2.122333 3.081508 11 12 13 14 15 11 C 0.000000 12 H 1.085980 0.000000 13 H 1.087808 1.846345 0.000000 14 C 6.032794 6.956368 6.240256 0.000000 15 H 6.956358 7.921242 7.063336 1.085980 0.000000 16 H 6.240291 7.063387 6.622241 1.087808 1.846345 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 0.562058 0.206169 0.496223 2 1 0 0.673748 1.298960 0.488599 3 1 0 0.240556 -0.072323 1.510869 4 6 0 -0.562055 -0.206207 -0.496186 5 1 0 -0.240535 0.072250 -1.510837 6 1 0 -0.673771 -1.298995 -0.488535 7 6 0 1.883737 -0.445468 0.178864 8 1 0 1.892478 -1.536398 0.217920 9 6 0 -1.883721 0.445471 -0.178859 10 1 0 -1.892427 1.536401 -0.217910 11 6 0 3.005619 0.205691 -0.150204 12 1 0 3.929893 -0.317815 -0.376061 13 1 0 3.042088 1.291663 -0.201790 14 6 0 -3.005636 -0.205655 0.150165 15 1 0 -3.929902 0.317879 0.375991 16 1 0 -3.042142 -1.291626 0.201738 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1554262 1.3287007 1.3088113 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0179184169 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559701846 A.U. after 12 cycles Convg = 0.3042D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007480 -0.000009116 0.000024048 2 1 -0.000025091 -0.000013171 0.000003929 3 1 0.000000723 0.000014348 0.000018157 4 6 -0.000007283 0.000009351 -0.000024148 5 1 -0.000000593 -0.000014551 -0.000017724 6 1 0.000024838 0.000013176 -0.000003931 7 6 0.000002308 0.000026061 0.000003493 8 1 -0.000027404 -0.000022910 -0.000004059 9 6 -0.000002654 -0.000026355 -0.000003816 10 1 0.000027474 0.000023059 0.000004038 11 6 0.000052124 0.000005599 -0.000008256 12 1 -0.000000658 0.000001813 0.000002875 13 1 -0.000006786 -0.000003798 0.000004607 14 6 -0.000052209 -0.000005670 0.000008238 15 1 0.000000777 -0.000001733 -0.000002864 16 1 0.000006955 0.000003898 -0.000004589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052209 RMS 0.000017059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024528 RMS 0.000010414 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.37D+00 RLast= 6.52D-03 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00203 0.00230 0.00648 0.01709 0.01912 Eigenvalues --- 0.03154 0.03198 0.03198 0.03673 0.04038 Eigenvalues --- 0.04100 0.04947 0.05404 0.09221 0.09316 Eigenvalues --- 0.12834 0.13024 0.14315 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16083 0.21947 0.22000 Eigenvalues --- 0.22082 0.22714 0.27760 0.29778 0.31460 Eigenvalues --- 0.35142 0.35333 0.35425 0.35579 0.36368 Eigenvalues --- 0.36463 0.36649 0.36751 0.36806 0.38563 Eigenvalues --- 0.62901 0.703561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12549390D-07. Quartic linear search produced a step of 0.22141. Iteration 1 RMS(Cart)= 0.00143374 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07588 0.00000 -0.00002 0.00004 0.00002 2.07590 R2 2.07907 0.00000 -0.00002 0.00004 0.00002 2.07908 R3 2.93885 0.00000 -0.00001 -0.00014 -0.00015 2.93870 R4 2.84853 0.00000 0.00009 -0.00006 0.00002 2.84855 R5 2.07907 0.00000 -0.00002 0.00004 0.00002 2.07908 R6 2.07588 0.00000 -0.00002 0.00004 0.00002 2.07590 R7 2.84853 0.00000 0.00009 -0.00006 0.00002 2.84855 R8 2.06295 0.00000 -0.00001 0.00002 0.00001 2.06296 R9 2.52893 -0.00002 -0.00001 -0.00003 -0.00003 2.52889 R10 2.06295 0.00000 -0.00001 0.00002 0.00001 2.06296 R11 2.52893 -0.00002 -0.00001 -0.00003 -0.00003 2.52889 R12 2.05221 0.00000 0.00001 -0.00001 0.00000 2.05221 R13 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 R14 2.05221 0.00000 0.00001 -0.00001 0.00000 2.05221 R15 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 A1 1.86285 0.00000 0.00005 -0.00008 -0.00003 1.86282 A2 1.91012 0.00000 0.00001 0.00006 0.00008 1.91019 A3 1.91712 0.00000 -0.00003 0.00002 0.00000 1.91711 A4 1.88617 0.00000 0.00002 0.00004 0.00006 1.88623 A5 1.91874 0.00000 -0.00002 -0.00012 -0.00014 1.91860 A6 1.96578 0.00000 -0.00004 0.00008 0.00004 1.96582 A7 1.88617 0.00000 0.00002 0.00004 0.00006 1.88623 A8 1.91012 0.00000 0.00001 0.00006 0.00008 1.91019 A9 1.96578 0.00000 -0.00004 0.00007 0.00003 1.96582 A10 1.86285 0.00000 0.00005 -0.00008 -0.00003 1.86282 A11 1.91874 0.00000 -0.00002 -0.00012 -0.00014 1.91860 A12 1.91712 0.00000 -0.00003 0.00002 -0.00001 1.91711 A13 2.01695 0.00000 -0.00007 0.00003 -0.00004 2.01691 A14 2.18520 -0.00001 0.00000 -0.00002 -0.00002 2.18518 A15 2.08097 0.00001 0.00007 -0.00001 0.00005 2.08103 A16 2.01695 0.00000 -0.00007 0.00003 -0.00004 2.01691 A17 2.18520 -0.00001 0.00000 -0.00002 -0.00002 2.18518 A18 2.08097 0.00001 0.00007 -0.00001 0.00005 2.08103 A19 2.12948 0.00000 0.00002 -0.00001 0.00001 2.12949 A20 2.12412 0.00000 0.00002 -0.00001 0.00001 2.12413 A21 2.02957 0.00000 -0.00004 0.00002 -0.00002 2.02955 A22 2.12948 0.00000 0.00002 -0.00001 0.00001 2.12949 A23 2.12412 0.00000 0.00002 -0.00001 0.00001 2.12413 A24 2.02957 0.00000 -0.00004 0.00002 -0.00002 2.02955 D1 1.11931 -0.00001 -0.00007 -0.00023 -0.00030 1.11902 D2 -3.14156 0.00000 0.00001 -0.00027 -0.00026 3.14137 D3 -1.00371 0.00000 -0.00004 -0.00015 -0.00019 -1.00390 D4 -3.14155 0.00000 0.00001 -0.00027 -0.00026 3.14137 D5 -1.11924 0.00000 0.00009 -0.00032 -0.00022 -1.11946 D6 1.01861 0.00001 0.00004 -0.00019 -0.00015 1.01846 D7 -1.01853 -0.00001 -0.00002 -0.00035 -0.00037 -1.01890 D8 1.00378 0.00000 0.00007 -0.00040 -0.00033 1.00345 D9 -3.14155 0.00000 0.00001 -0.00027 -0.00026 3.14137 D10 3.08288 0.00002 0.00034 0.00250 0.00284 3.08572 D11 -0.07116 0.00002 0.00050 0.00197 0.00247 -0.06869 D12 1.03804 0.00002 0.00030 0.00266 0.00296 1.04100 D13 -2.11601 0.00002 0.00046 0.00213 0.00259 -2.11341 D14 -1.06640 0.00002 0.00031 0.00265 0.00296 -1.06344 D15 2.06274 0.00002 0.00047 0.00212 0.00259 2.06533 D16 1.06636 -0.00002 -0.00030 -0.00265 -0.00296 1.06340 D17 -2.06279 -0.00002 -0.00047 -0.00210 -0.00257 -2.06536 D18 -1.03807 -0.00002 -0.00030 -0.00267 -0.00296 -1.04104 D19 2.11596 -0.00002 -0.00046 -0.00211 -0.00257 2.11339 D20 -3.08292 -0.00002 -0.00033 -0.00251 -0.00284 -3.08576 D21 0.07111 -0.00002 -0.00050 -0.00196 -0.00245 0.06866 D22 -3.13396 0.00001 -0.00015 0.00038 0.00023 -3.13373 D23 0.01240 0.00000 -0.00006 -0.00012 -0.00018 0.01222 D24 -0.00524 0.00000 0.00001 -0.00017 -0.00016 -0.00539 D25 3.14112 -0.00001 0.00010 -0.00067 -0.00056 3.14056 D26 3.13397 -0.00001 0.00016 -0.00040 -0.00024 3.13372 D27 -0.01239 0.00000 0.00006 0.00012 0.00018 -0.01222 D28 0.00523 0.00000 -0.00001 0.00017 0.00016 0.00540 D29 -3.14113 0.00001 -0.00011 0.00069 0.00058 -3.14055 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003939 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-6.228979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024838 0.010077 0.008548 2 1 0 -0.042038 0.005677 1.106923 3 1 0 1.033459 0.029435 -0.291586 4 6 0 -0.653382 -1.308727 -0.524363 5 1 0 -1.711622 -1.328194 -0.224032 6 1 0 -0.636390 -1.304228 -1.622742 7 6 0 -0.728273 1.238598 -0.509272 8 1 0 -0.718562 1.365066 -1.593549 9 6 0 0.050245 -2.537240 -0.006787 10 1 0 0.040776 -2.663788 1.077483 11 6 0 -1.355050 2.145849 0.248956 12 1 0 -1.852451 3.010371 -0.180638 13 1 0 -1.390456 2.058895 1.332710 14 6 0 0.676922 -3.444391 -0.765217 15 1 0 1.174473 -4.308911 -0.335793 16 1 0 0.712094 -3.357352 -1.848972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098519 0.000000 3 H 1.100204 1.764394 0.000000 4 C 1.555091 2.182314 2.165709 0.000000 5 H 2.165710 2.517571 3.063199 1.100204 0.000000 6 H 2.182315 3.085478 2.517742 1.098519 1.764395 7 C 1.507389 2.145484 2.147827 2.548470 2.763468 8 H 2.209968 3.098092 2.559022 2.880378 3.180471 9 C 2.548470 2.777641 2.763267 1.507388 2.147827 10 H 2.880361 2.670911 3.180129 2.209968 2.559033 11 C 2.527603 2.653383 3.236721 3.608941 3.524178 12 H 3.518198 3.736789 4.150513 4.495611 4.341066 13 H 2.795706 2.466762 3.554210 3.915722 3.741519 14 C 3.608952 3.990587 3.524048 2.527604 3.236713 15 H 4.495618 4.709246 4.340863 3.518198 4.150508 16 H 3.915741 4.540484 3.741531 2.795707 3.554196 6 7 8 9 10 6 H 0.000000 7 C 2.777448 0.000000 8 H 2.670718 1.091671 0.000000 9 C 2.145483 3.887870 4.282157 0.000000 10 H 3.098091 4.282270 4.893125 1.091671 0.000000 11 C 3.990333 1.338232 2.099896 4.896078 5.076159 12 H 4.708952 2.123901 2.447253 5.867406 6.112548 13 H 4.540254 2.122327 3.081531 4.999433 4.941386 14 C 2.653382 4.895964 5.075863 1.338232 2.099897 15 H 3.736788 5.867316 6.112246 2.123901 2.447254 16 H 2.466761 4.999221 4.940977 2.122327 3.081531 11 12 13 14 15 11 C 0.000000 12 H 1.085982 0.000000 13 H 1.087813 1.846339 0.000000 14 C 6.033924 6.957256 6.241916 0.000000 15 H 6.957323 7.922009 7.064823 1.085982 0.000000 16 H 6.241763 7.064568 6.624164 1.087813 1.846339 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 0.562385 -0.208421 -0.494840 2 1 0 0.674258 -1.301157 -0.482355 3 1 0 0.241590 0.065544 -1.510952 4 6 0 -0.562373 0.208193 0.494938 5 1 0 -0.241678 -0.065982 1.511025 6 1 0 -0.674092 1.300947 0.482622 7 6 0 1.883787 0.444833 -0.179603 8 1 0 1.891623 1.535700 -0.220748 9 6 0 -1.883848 -0.444823 0.179516 10 1 0 -1.891832 -1.535697 0.220452 11 6 0 3.006257 -0.204832 0.150336 12 1 0 3.930246 0.319793 0.374766 13 1 0 3.043449 -1.290660 0.204478 14 6 0 -3.006215 0.205055 -0.150356 15 1 0 -3.930264 -0.319405 -0.374930 16 1 0 -3.043258 1.290898 -0.204300 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1708174 1.3283871 1.3083896 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0133759094 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559702764 A.U. after 12 cycles Convg = 0.6150D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025525 0.000013128 0.000012629 2 1 -0.000020793 -0.000010304 -0.000001213 3 1 0.000006942 0.000003872 0.000016292 4 6 -0.000024945 -0.000013454 -0.000012604 5 1 -0.000007337 -0.000002853 -0.000017969 6 1 0.000021818 0.000009960 0.000001071 7 6 -0.000026991 -0.000013182 0.000002092 8 1 -0.000005197 -0.000006424 0.000001883 9 6 0.000026088 0.000013199 -0.000000423 10 1 0.000005094 0.000005825 -0.000001798 11 6 0.000020008 0.000010094 -0.000000285 12 1 0.000009375 0.000006724 0.000002941 13 1 0.000003293 0.000001334 0.000001297 14 6 -0.000020056 -0.000009817 0.000000374 15 1 -0.000009279 -0.000006657 -0.000002912 16 1 -0.000003545 -0.000001444 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026991 RMS 0.000012063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022259 RMS 0.000007481 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= 1.47D+00 RLast= 9.57D-03 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00205 0.00230 0.00648 0.01709 0.01925 Eigenvalues --- 0.03158 0.03198 0.03198 0.03709 0.04037 Eigenvalues --- 0.04146 0.04909 0.05404 0.09279 0.09317 Eigenvalues --- 0.12834 0.13027 0.14273 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16092 0.21947 0.22000 Eigenvalues --- 0.22152 0.22502 0.27831 0.29884 0.31460 Eigenvalues --- 0.35170 0.35333 0.35425 0.35591 0.36368 Eigenvalues --- 0.36465 0.36649 0.36759 0.36806 0.38605 Eigenvalues --- 0.62901 0.693621000.000001000.000001000.00000 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=-8.67613520D-08. Quartic linear search produced a step of 0.19743. Iteration 1 RMS(Cart)= 0.00101236 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07590 0.00000 0.00000 -0.00001 0.00000 2.07590 R2 2.07908 0.00000 0.00000 0.00002 0.00002 2.07911 R3 2.93870 0.00001 -0.00003 0.00001 -0.00002 2.93868 R4 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R5 2.07908 0.00000 0.00000 0.00002 0.00002 2.07911 R6 2.07590 0.00000 0.00000 -0.00001 0.00000 2.07590 R7 2.84855 0.00000 0.00000 0.00001 0.00001 2.84856 R8 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R9 2.52889 0.00000 -0.00001 0.00000 -0.00001 2.52888 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.52889 0.00000 -0.00001 0.00000 -0.00001 2.52888 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A1 1.86282 0.00000 -0.00001 0.00001 0.00000 1.86283 A2 1.91019 0.00000 0.00001 -0.00002 -0.00001 1.91018 A3 1.91711 0.00000 0.00000 -0.00006 -0.00006 1.91705 A4 1.88623 0.00000 0.00001 0.00004 0.00005 1.88628 A5 1.91860 0.00000 -0.00003 0.00004 0.00001 1.91861 A6 1.96582 -0.00001 0.00001 0.00000 0.00001 1.96583 A7 1.88623 0.00000 0.00001 0.00003 0.00005 1.88627 A8 1.91019 0.00000 0.00001 -0.00003 -0.00001 1.91018 A9 1.96582 -0.00001 0.00001 0.00001 0.00002 1.96584 A10 1.86282 0.00000 -0.00001 0.00000 0.00000 1.86282 A11 1.91860 0.00000 -0.00003 0.00003 0.00001 1.91860 A12 1.91711 0.00000 0.00000 -0.00005 -0.00005 1.91706 A13 2.01691 0.00000 -0.00001 -0.00002 -0.00002 2.01688 A14 2.18518 0.00000 0.00000 0.00002 0.00002 2.18520 A15 2.08103 0.00000 0.00001 0.00000 0.00001 2.08104 A16 2.01691 0.00000 -0.00001 -0.00001 -0.00002 2.01689 A17 2.18518 0.00000 0.00000 0.00002 0.00002 2.18520 A18 2.08103 0.00000 0.00001 0.00000 0.00001 2.08104 A19 2.12949 0.00000 0.00000 0.00001 0.00002 2.12951 A20 2.12413 0.00000 0.00000 -0.00001 -0.00001 2.12412 A21 2.02955 0.00000 0.00000 0.00000 -0.00001 2.02954 A22 2.12949 0.00000 0.00000 0.00001 0.00002 2.12951 A23 2.12413 0.00000 0.00000 -0.00001 -0.00001 2.12412 A24 2.02955 0.00000 0.00000 0.00000 -0.00001 2.02954 D1 1.11902 0.00000 -0.00006 0.00084 0.00078 1.11979 D2 3.14137 0.00000 -0.00005 0.00084 0.00079 -3.14102 D3 -1.00390 0.00000 -0.00004 0.00076 0.00073 -1.00317 D4 3.14137 0.00000 -0.00005 0.00085 0.00080 -3.14101 D5 -1.11946 0.00000 -0.00004 0.00086 0.00082 -1.11864 D6 1.01846 0.00000 -0.00003 0.00078 0.00075 1.01921 D7 -1.01890 0.00000 -0.00007 0.00093 0.00086 -1.01805 D8 1.00345 0.00000 -0.00007 0.00094 0.00087 1.00432 D9 3.14137 0.00000 -0.00005 0.00086 0.00081 -3.14101 D10 3.08572 0.00001 0.00056 0.00059 0.00115 3.08687 D11 -0.06869 0.00002 0.00049 0.00125 0.00174 -0.06695 D12 1.04100 0.00001 0.00059 0.00060 0.00118 1.04218 D13 -2.11341 0.00002 0.00051 0.00126 0.00177 -2.11165 D14 -1.06344 0.00001 0.00058 0.00052 0.00110 -1.06234 D15 2.06533 0.00002 0.00051 0.00118 0.00169 2.06702 D16 1.06340 -0.00001 -0.00058 -0.00052 -0.00111 1.06230 D17 -2.06536 -0.00002 -0.00051 -0.00119 -0.00170 -2.06706 D18 -1.04104 -0.00001 -0.00058 -0.00060 -0.00118 -1.04222 D19 2.11339 -0.00002 -0.00051 -0.00127 -0.00178 2.11161 D20 -3.08576 -0.00001 -0.00056 -0.00059 -0.00115 -3.08691 D21 0.06866 -0.00002 -0.00048 -0.00126 -0.00174 0.06692 D22 -3.13373 -0.00001 0.00005 -0.00053 -0.00048 -3.13421 D23 0.01222 0.00000 -0.00004 -0.00025 -0.00028 0.01194 D24 -0.00539 0.00000 -0.00003 0.00015 0.00012 -0.00527 D25 3.14056 0.00001 -0.00011 0.00044 0.00033 3.14088 D26 3.13372 0.00001 -0.00005 0.00053 0.00048 3.13420 D27 -0.01222 0.00000 0.00003 0.00024 0.00028 -0.01194 D28 0.00540 0.00000 0.00003 -0.00017 -0.00013 0.00526 D29 -3.14055 -0.00001 0.00011 -0.00045 -0.00034 -3.14089 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003276 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-2.575890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025103 0.010245 0.008446 2 1 0 -0.042626 0.005471 1.106813 3 1 0 1.033283 0.030335 -0.291372 4 6 0 -0.652772 -1.308719 -0.525070 5 1 0 -1.711309 -1.328524 -0.225765 6 1 0 -0.634717 -1.304202 -1.623430 7 6 0 -0.729111 1.238564 -0.509091 8 1 0 -0.720137 1.364847 -1.593395 9 6 0 0.050730 -2.537062 -0.006901 10 1 0 0.041230 -2.663075 1.077431 11 6 0 -1.355001 2.146163 0.249445 12 1 0 -1.852500 3.010746 -0.179919 13 1 0 -1.389389 2.059547 1.333258 14 6 0 0.676770 -3.444986 -0.764923 15 1 0 1.173888 -4.309568 -0.335115 16 1 0 0.711673 -3.358648 -1.848742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098517 0.000000 3 H 1.100217 1.764405 0.000000 4 C 1.555080 2.182297 2.165748 0.000000 5 H 2.165745 2.517898 3.063265 1.100217 0.000000 6 H 2.182297 3.085457 2.517457 1.098518 1.764401 7 C 1.507395 2.145443 2.147849 2.548477 2.763138 8 H 2.209958 3.098072 2.559427 2.879898 3.179164 9 C 2.548482 2.777328 2.763669 1.507396 2.147847 10 H 2.879890 2.670025 3.179976 2.209961 2.559441 11 C 2.527619 2.653294 3.236219 3.609600 3.525087 12 H 3.518219 3.736710 4.150062 4.496249 4.341809 13 H 2.795719 2.466632 3.553374 3.916785 3.743423 14 C 3.609619 3.990812 3.525509 2.527617 3.236205 15 H 4.496264 4.709419 4.342400 3.518219 4.150053 16 H 3.916813 4.541098 3.743533 2.795716 3.553351 6 7 8 9 10 6 H 0.000000 7 C 2.777827 0.000000 8 H 2.670584 1.091670 0.000000 9 C 2.145449 3.887892 4.282067 0.000000 10 H 3.098079 4.281736 4.892560 1.091670 0.000000 11 C 3.991427 1.338227 2.099897 4.896366 5.075805 12 H 4.710148 2.123908 2.447273 5.867742 6.112233 13 H 4.541623 2.122317 3.081527 4.999878 4.941182 14 C 2.653298 4.896693 5.076634 1.338227 2.099896 15 H 3.736714 5.868001 6.113066 2.123908 2.447271 16 H 2.466633 5.000488 4.942336 2.122317 3.081526 11 12 13 14 15 11 C 0.000000 12 H 1.085984 0.000000 13 H 1.087813 1.846336 0.000000 14 C 6.034732 6.958155 6.242697 0.000000 15 H 6.957978 7.922758 7.065372 1.085984 0.000000 16 H 6.243115 7.066055 6.625437 1.087813 1.846336 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 0.562608 0.209156 0.494276 2 1 0 0.674289 1.301880 0.479389 3 1 0 0.242484 -0.062699 1.511179 4 6 0 -0.562628 -0.209748 -0.493974 5 1 0 -0.242240 0.061565 -1.510939 6 1 0 -0.674707 -1.302426 -0.478653 7 6 0 1.883980 -0.444465 0.179639 8 1 0 1.891783 -1.535285 0.222005 9 6 0 -1.883810 0.444492 -0.179826 10 1 0 -1.891201 1.535299 -0.222616 11 6 0 3.006598 0.204826 -0.150512 12 1 0 3.930668 -0.320043 -0.374050 13 1 0 3.043889 1.290605 -0.205552 14 6 0 -3.006730 -0.204252 0.150375 15 1 0 -3.930642 0.321048 0.373550 16 1 0 -3.044435 -1.289996 0.205826 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1811991 1.3281419 1.3080773 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0085305358 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559703198 A.U. after 13 cycles Convg = 0.2588D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001368 0.000004604 0.000013057 2 1 -0.000015748 -0.000009787 0.000002086 3 1 0.000000661 0.000002378 0.000015929 4 6 -0.000000872 -0.000004341 -0.000012845 5 1 0.000000188 -0.000004754 -0.000011334 6 1 0.000013144 0.000010262 -0.000001617 7 6 0.000013445 0.000003068 -0.000004523 8 1 -0.000015433 -0.000009974 -0.000000453 9 6 -0.000009449 -0.000001841 -0.000000162 10 1 0.000014691 0.000011229 0.000000034 11 6 0.000020878 0.000013014 0.000003876 12 1 0.000004293 0.000000841 0.000001444 13 1 -0.000002747 -0.000001872 0.000001462 14 6 -0.000019960 -0.000013470 -0.000004103 15 1 -0.000004959 -0.000001371 -0.000001561 16 1 0.000003236 0.000002015 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020878 RMS 0.000008777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015344 RMS 0.000005647 Search for a local minimum. Step number 9 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 9 Trust test= 1.69D+00 RLast= 5.71D-03 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00203 0.00239 0.00648 0.01709 0.01940 Eigenvalues --- 0.03154 0.03198 0.03199 0.03764 0.04038 Eigenvalues --- 0.04198 0.04949 0.05406 0.09263 0.09318 Eigenvalues --- 0.12835 0.13055 0.14332 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16076 0.21950 0.22003 Eigenvalues --- 0.22083 0.22315 0.27742 0.29944 0.31461 Eigenvalues --- 0.35224 0.35333 0.35426 0.35578 0.36369 Eigenvalues --- 0.36461 0.36649 0.36758 0.36806 0.38162 Eigenvalues --- 0.62902 0.688851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.74745972D-07. Quartic linear search produced a step of 0.14895. Iteration 1 RMS(Cart)= 0.00219284 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07590 0.00000 0.00000 0.00001 0.00001 2.07590 R2 2.07911 0.00000 0.00000 0.00001 0.00002 2.07912 R3 2.93868 0.00000 0.00000 -0.00009 -0.00009 2.93859 R4 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R5 2.07911 0.00000 0.00000 0.00001 0.00002 2.07913 R6 2.07590 0.00000 0.00000 0.00001 0.00001 2.07590 R7 2.84856 0.00000 0.00000 0.00000 0.00000 2.84857 R8 2.06296 0.00000 0.00000 0.00001 0.00001 2.06296 R9 2.52888 0.00000 0.00000 0.00000 0.00000 2.52888 R10 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R11 2.52888 0.00000 0.00000 0.00000 0.00000 2.52888 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A1 1.86283 0.00000 0.00000 -0.00003 -0.00003 1.86280 A2 1.91018 0.00000 0.00000 0.00003 0.00003 1.91021 A3 1.91705 0.00000 -0.00001 0.00002 0.00001 1.91706 A4 1.88628 0.00000 0.00001 -0.00001 0.00000 1.88628 A5 1.91861 0.00000 0.00000 -0.00006 -0.00006 1.91855 A6 1.96583 0.00000 0.00000 0.00004 0.00004 1.96587 A7 1.88627 0.00000 0.00001 0.00001 0.00002 1.88629 A8 1.91018 0.00000 0.00000 0.00004 0.00003 1.91022 A9 1.96584 0.00000 0.00000 0.00002 0.00002 1.96586 A10 1.86282 0.00000 0.00000 -0.00001 -0.00001 1.86281 A11 1.91860 0.00000 0.00000 -0.00004 -0.00004 1.91856 A12 1.91706 0.00000 -0.00001 -0.00001 -0.00002 1.91704 A13 2.01688 0.00000 0.00000 -0.00001 -0.00001 2.01687 A14 2.18520 0.00000 0.00000 0.00000 0.00001 2.18521 A15 2.08104 0.00000 0.00000 0.00000 0.00000 2.08104 A16 2.01689 0.00000 0.00000 -0.00003 -0.00003 2.01686 A17 2.18520 0.00000 0.00000 0.00002 0.00002 2.18522 A18 2.08104 0.00000 0.00000 0.00001 0.00001 2.08104 A19 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A20 2.12412 0.00000 0.00000 0.00001 0.00001 2.12413 A21 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A22 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A23 2.12412 0.00000 0.00000 0.00001 0.00001 2.12413 A24 2.02954 0.00000 0.00000 0.00000 -0.00001 2.02954 D1 1.11979 0.00000 0.00012 -0.00275 -0.00263 1.11716 D2 -3.14102 0.00000 0.00012 -0.00274 -0.00262 3.13954 D3 -1.00317 0.00000 0.00011 -0.00271 -0.00261 -1.00578 D4 -3.14101 0.00000 0.00012 -0.00277 -0.00265 3.13952 D5 -1.11864 0.00000 0.00012 -0.00276 -0.00264 -1.12128 D6 1.01921 0.00000 0.00011 -0.00274 -0.00262 1.01658 D7 -1.01805 0.00000 0.00013 -0.00282 -0.00270 -1.02074 D8 1.00432 0.00000 0.00013 -0.00281 -0.00268 1.00164 D9 -3.14101 0.00000 0.00012 -0.00279 -0.00267 3.13951 D10 3.08687 0.00001 0.00017 0.00213 0.00230 3.08917 D11 -0.06695 0.00001 0.00026 0.00195 0.00221 -0.06474 D12 1.04218 0.00001 0.00018 0.00219 0.00236 1.04455 D13 -2.11165 0.00001 0.00026 0.00201 0.00227 -2.10937 D14 -1.06234 0.00002 0.00016 0.00221 0.00238 -1.05996 D15 2.06702 0.00001 0.00025 0.00203 0.00229 2.06931 D16 1.06230 -0.00001 -0.00016 -0.00213 -0.00229 1.06000 D17 -2.06706 -0.00001 -0.00025 -0.00197 -0.00222 -2.06928 D18 -1.04222 -0.00001 -0.00018 -0.00212 -0.00230 -1.04452 D19 2.11161 -0.00001 -0.00026 -0.00196 -0.00223 2.10938 D20 -3.08691 -0.00001 -0.00017 -0.00208 -0.00225 -3.08916 D21 0.06692 -0.00001 -0.00026 -0.00192 -0.00218 0.06475 D22 -3.13421 0.00000 -0.00007 0.00002 -0.00005 -3.13426 D23 0.01194 0.00000 -0.00004 -0.00009 -0.00014 0.01180 D24 -0.00527 0.00000 0.00002 -0.00016 -0.00014 -0.00541 D25 3.14088 0.00000 0.00005 -0.00028 -0.00023 3.14065 D26 3.13420 0.00000 0.00007 0.00002 0.00009 3.13430 D27 -0.01194 0.00000 0.00004 0.00012 0.00016 -0.01178 D28 0.00526 0.00000 -0.00002 0.00019 0.00017 0.00543 D29 -3.14089 0.00000 -0.00005 0.00029 0.00024 -3.14065 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007597 0.001800 NO RMS Displacement 0.002192 0.001200 NO Predicted change in Energy=-2.526492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026266 0.009998 0.010294 2 1 0 -0.046016 0.005459 1.108628 3 1 0 1.032743 0.030077 -0.287352 4 6 0 -0.652758 -1.309057 -0.524242 5 1 0 -1.711229 -1.330154 -0.224757 6 1 0 -0.634921 -1.303599 -1.622604 7 6 0 -0.729187 1.238226 -0.508946 8 1 0 -0.719933 1.363087 -1.593415 9 6 0 0.051973 -2.537202 -0.007269 10 1 0 0.044686 -2.662981 1.077108 11 6 0 -1.354538 2.147272 0.248297 12 1 0 -1.851215 3.011727 -0.182270 13 1 0 -1.389360 2.061987 1.332203 14 6 0 0.676669 -3.445155 -0.766363 15 1 0 1.174704 -4.309622 -0.337389 16 1 0 0.709556 -3.358929 -1.850254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098521 0.000000 3 H 1.100225 1.764395 0.000000 4 C 1.555032 2.182281 2.165712 0.000000 5 H 2.165723 2.516885 3.063254 1.100226 0.000000 6 H 2.182282 3.085461 2.518470 1.098520 1.764403 7 C 1.507400 2.145456 2.147818 2.548476 2.764371 8 H 2.209957 3.098122 2.560193 2.878889 3.179535 9 C 2.548462 2.778481 2.762477 1.507397 2.147824 10 H 2.878878 2.670166 3.176566 2.209945 2.560179 11 C 2.527626 2.653255 3.235513 3.610474 3.527534 12 H 3.518224 3.736684 4.149517 4.496935 4.344345 13 H 2.795734 2.466549 3.552210 3.918279 3.746243 14 C 3.610457 3.993069 3.526114 2.527630 3.235526 15 H 4.496924 4.711798 4.342309 3.518227 4.149521 16 H 3.918257 4.543674 3.745994 2.795743 3.552234 6 7 8 9 10 6 H 0.000000 7 C 2.776688 0.000000 8 H 2.668201 1.091673 0.000000 9 C 2.145438 3.887898 4.280649 0.000000 10 H 3.098101 4.281806 4.891376 1.091672 0.000000 11 C 3.990818 1.338225 2.099899 4.897743 5.077724 12 H 4.709138 2.123904 2.447273 5.868847 6.114146 13 H 4.541721 2.122319 3.081531 5.002416 4.944378 14 C 2.653240 4.896607 5.074811 1.338225 2.099902 15 H 3.736668 5.867951 6.111209 2.123905 2.447278 16 H 2.466541 5.000292 4.940328 2.122320 3.081533 11 12 13 14 15 11 C 0.000000 12 H 1.085983 0.000000 13 H 1.087813 1.846333 0.000000 14 C 6.035775 6.958642 6.245084 0.000000 15 H 6.959279 7.923535 7.068193 1.085983 0.000000 16 H 6.243609 7.065761 6.627202 1.087813 1.846332 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 0.562955 -0.212277 -0.492480 2 1 0 0.675614 -1.304825 -0.472574 3 1 0 0.242848 0.054613 -1.510712 4 6 0 -0.562872 0.210158 0.493517 5 1 0 -0.243703 -0.058676 1.511533 6 1 0 -0.674102 1.302879 0.475171 7 6 0 1.883680 0.443979 -0.180603 8 1 0 1.889926 1.534699 -0.225772 9 6 0 -1.884276 -0.443887 0.179886 10 1 0 -1.891977 -1.534663 0.223444 11 6 0 3.007446 -0.202895 0.150382 12 1 0 3.930977 0.323830 0.371765 13 1 0 3.046245 -1.288467 0.208385 14 6 0 -3.006998 0.204953 -0.150793 15 1 0 -3.931098 -0.320228 -0.373470 16 1 0 -3.044336 1.290659 -0.207222 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1949380 1.3278447 1.3076859 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0035075620 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559703695 A.U. after 13 cycles Convg = 0.2041D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010481 0.000006651 0.000004464 2 1 -0.000005357 -0.000007385 -0.000000170 3 1 0.000001481 0.000006698 0.000004014 4 6 -0.000002607 -0.000006944 -0.000005288 5 1 -0.000004462 0.000001710 -0.000020102 6 1 0.000014840 0.000005294 -0.000001370 7 6 -0.000011669 -0.000009736 0.000008659 8 1 -0.000000246 -0.000004459 0.000002163 9 6 -0.000003281 0.000004765 0.000007587 10 1 0.000002869 0.000000246 -0.000000629 11 6 0.000012973 0.000010336 0.000004514 12 1 0.000006854 0.000003165 0.000000991 13 1 -0.000001101 -0.000000941 0.000000635 14 6 -0.000015781 -0.000008769 -0.000003802 15 1 -0.000004488 -0.000001149 -0.000000615 16 1 -0.000000506 0.000000519 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020102 RMS 0.000006817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009960 RMS 0.000004378 Search for a local minimum. Step number 10 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 9 10 Trust test= 1.97D+00 RLast= 1.12D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00196 0.00257 0.00649 0.01710 0.01939 Eigenvalues --- 0.03156 0.03198 0.03203 0.03770 0.04044 Eigenvalues --- 0.04212 0.04898 0.05413 0.09183 0.09321 Eigenvalues --- 0.12838 0.13074 0.14483 0.15995 0.16000 Eigenvalues --- 0.16000 0.16011 0.16037 0.21950 0.21986 Eigenvalues --- 0.22058 0.22199 0.27676 0.30093 0.31465 Eigenvalues --- 0.35138 0.35333 0.35426 0.35594 0.36369 Eigenvalues --- 0.36464 0.36649 0.36757 0.36806 0.37802 Eigenvalues --- 0.62904 0.685381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.74219921D-07. Quartic linear search produced a step of 0.04193. Iteration 1 RMS(Cart)= 0.00279110 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 R2 2.07912 0.00000 0.00000 0.00004 0.00004 2.07916 R3 2.93859 0.00001 0.00000 -0.00013 -0.00013 2.93845 R4 2.84857 0.00000 0.00000 -0.00002 -0.00002 2.84855 R5 2.07913 0.00000 0.00000 0.00003 0.00003 2.07916 R6 2.07590 0.00000 0.00000 0.00001 0.00001 2.07592 R7 2.84857 0.00000 0.00000 0.00000 0.00000 2.84856 R8 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R9 2.52888 0.00000 0.00000 0.00000 0.00000 2.52888 R10 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R11 2.52888 0.00000 0.00000 -0.00001 -0.00001 2.52887 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A1 1.86280 0.00000 0.00000 -0.00004 -0.00004 1.86276 A2 1.91021 0.00000 0.00000 0.00004 0.00004 1.91026 A3 1.91706 0.00000 0.00000 -0.00008 -0.00008 1.91698 A4 1.88628 0.00000 0.00000 0.00009 0.00009 1.88636 A5 1.91855 0.00000 0.00000 -0.00006 -0.00006 1.91849 A6 1.96587 0.00000 0.00000 0.00004 0.00005 1.96592 A7 1.88629 0.00000 0.00000 0.00003 0.00003 1.88632 A8 1.91022 0.00000 0.00000 0.00004 0.00004 1.91025 A9 1.96586 0.00000 0.00000 0.00010 0.00011 1.96596 A10 1.86281 0.00000 0.00000 -0.00009 -0.00009 1.86272 A11 1.91856 0.00000 0.00000 -0.00010 -0.00010 1.91846 A12 1.91704 0.00000 0.00000 0.00001 0.00000 1.91704 A13 2.01687 0.00000 0.00000 -0.00005 -0.00005 2.01682 A14 2.18521 0.00000 0.00000 0.00005 0.00005 2.18526 A15 2.08104 0.00000 0.00000 0.00000 0.00000 2.08104 A16 2.01686 0.00000 0.00000 0.00001 0.00001 2.01686 A17 2.18522 0.00000 0.00000 0.00001 0.00001 2.18523 A18 2.08104 0.00000 0.00000 -0.00002 -0.00002 2.08103 A19 2.12951 0.00000 0.00000 -0.00002 -0.00002 2.12949 A20 2.12413 0.00000 0.00000 0.00001 0.00001 2.12414 A21 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A22 2.12951 0.00000 0.00000 -0.00002 -0.00002 2.12949 A23 2.12413 0.00000 0.00000 0.00001 0.00001 2.12414 A24 2.02954 0.00000 0.00000 0.00001 0.00001 2.02954 D1 1.11716 0.00000 -0.00011 0.00301 0.00290 1.12006 D2 3.13954 0.00000 -0.00011 0.00294 0.00283 -3.14081 D3 -1.00578 0.00000 -0.00011 0.00304 0.00294 -1.00284 D4 3.13952 0.00001 -0.00011 0.00304 0.00293 -3.14074 D5 -1.12128 0.00000 -0.00011 0.00297 0.00286 -1.11843 D6 1.01658 0.00001 -0.00011 0.00307 0.00296 1.01954 D7 -1.02074 0.00001 -0.00011 0.00305 0.00294 -1.01781 D8 1.00164 0.00001 -0.00011 0.00298 0.00287 1.00451 D9 3.13951 0.00001 -0.00011 0.00309 0.00297 -3.14071 D10 3.08917 0.00001 0.00010 0.00315 0.00325 3.09242 D11 -0.06474 0.00001 0.00009 0.00353 0.00362 -0.06112 D12 1.04455 0.00001 0.00010 0.00328 0.00338 1.04792 D13 -2.10937 0.00001 0.00010 0.00366 0.00375 -2.10562 D14 -1.05996 0.00000 0.00010 0.00318 0.00328 -1.05668 D15 2.06931 0.00001 0.00010 0.00356 0.00365 2.07296 D16 1.06000 -0.00001 -0.00010 -0.00338 -0.00347 1.05653 D17 -2.06928 -0.00001 -0.00009 -0.00368 -0.00378 -2.07306 D18 -1.04452 -0.00001 -0.00010 -0.00342 -0.00352 -1.04804 D19 2.10938 -0.00001 -0.00009 -0.00373 -0.00382 2.10556 D20 -3.08916 -0.00001 -0.00009 -0.00325 -0.00335 -3.09251 D21 0.06475 -0.00001 -0.00009 -0.00356 -0.00365 0.06109 D22 -3.13426 0.00000 0.00000 -0.00042 -0.00042 -3.13468 D23 0.01180 0.00000 -0.00001 -0.00048 -0.00049 0.01131 D24 -0.00541 0.00000 -0.00001 -0.00003 -0.00003 -0.00544 D25 3.14065 0.00000 -0.00001 -0.00009 -0.00010 3.14055 D26 3.13430 0.00000 0.00000 0.00028 0.00028 3.13458 D27 -0.01178 0.00000 0.00001 0.00039 0.00040 -0.01138 D28 0.00543 0.00000 0.00001 -0.00004 -0.00003 0.00540 D29 -3.14065 0.00000 0.00001 0.00007 0.00008 -3.14056 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.009669 0.001800 NO RMS Displacement 0.002790 0.001200 NO Predicted change in Energy=-2.523650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026574 0.010442 0.009592 2 1 0 -0.046564 0.004744 1.107921 3 1 0 1.032503 0.032374 -0.287759 4 6 0 -0.651117 -1.308829 -0.526485 5 1 0 -1.710407 -1.330310 -0.229873 6 1 0 -0.630395 -1.303475 -1.624804 7 6 0 -0.731017 1.238302 -0.508423 8 1 0 -0.724428 1.362670 -1.592971 9 6 0 0.052523 -2.536763 -0.007535 10 1 0 0.045229 -2.660732 1.077057 11 6 0 -1.354356 2.147781 0.249957 12 1 0 -1.851937 3.012126 -0.179783 13 1 0 -1.386592 2.062952 1.333977 14 6 0 0.676019 -3.446741 -0.765182 15 1 0 1.173076 -4.311069 -0.334803 16 1 0 0.708945 -3.362338 -1.849215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098526 0.000000 3 H 1.100246 1.764390 0.000000 4 C 1.554962 2.182255 2.165731 0.000000 5 H 2.165700 2.518022 3.063301 1.100244 0.000000 6 H 2.182254 3.085463 2.517422 1.098528 1.764363 7 C 1.507388 2.145392 2.147779 2.548447 2.763071 8 H 2.209916 3.098109 2.561263 2.877442 3.175268 9 C 2.548490 2.777286 2.763938 1.507395 2.147763 10 H 2.877465 2.667234 3.176516 2.209952 2.561318 11 C 2.527647 2.653117 3.234374 3.611863 3.529040 12 H 3.518227 3.736562 4.148563 4.498091 4.345030 13 H 2.795791 2.466374 3.550394 3.920606 3.750295 14 C 3.611928 3.992917 3.529767 2.527634 3.234326 15 H 4.498136 4.711180 4.345972 3.518219 4.148543 16 H 3.920688 4.544523 3.750587 2.795762 3.550306 6 7 8 9 10 6 H 0.000000 7 C 2.777961 0.000000 8 H 2.667993 1.091676 0.000000 9 C 2.145445 3.887922 4.280519 0.000000 10 H 3.098172 4.280043 4.889702 1.091678 0.000000 11 C 3.993747 1.338223 2.099902 4.898016 5.075896 12 H 4.712183 2.123892 2.447260 5.869140 6.112299 13 H 4.545223 2.122325 3.081539 5.002808 4.942601 14 C 2.653159 4.898500 5.077097 1.338221 2.099893 15 H 3.736607 5.869517 6.113495 2.123889 2.447243 16 H 2.466396 5.003709 4.944282 2.122321 3.081532 11 12 13 14 15 11 C 0.000000 12 H 1.085982 0.000000 13 H 1.087812 1.846333 0.000000 14 C 6.037516 6.960619 6.246403 0.000000 15 H 6.960359 7.924893 7.068584 1.085981 0.000000 16 H 6.247011 7.069577 6.630065 1.087812 1.846334 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 0.563410 0.213504 0.491449 2 1 0 0.675205 1.306038 0.466355 3 1 0 0.245048 -0.048913 1.511412 4 6 0 -0.563427 -0.214367 -0.490932 5 1 0 -0.244649 0.047264 -1.510964 6 1 0 -0.675763 -1.306834 -0.465241 7 6 0 1.884247 -0.443065 0.180763 8 1 0 1.890625 -1.533706 0.227849 9 6 0 -1.884006 0.443113 -0.181040 10 1 0 -1.889793 1.533736 -0.228682 11 6 0 3.008047 0.203386 -0.150922 12 1 0 3.931737 -0.323609 -0.370989 13 1 0 3.046706 1.288854 -0.210908 14 6 0 -3.008252 -0.202556 0.150646 15 1 0 -3.931708 0.325056 0.370215 16 1 0 -3.047519 -1.287973 0.211166 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2178346 1.3273404 1.3070270 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9947569206 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559704325 A.U. after 13 cycles Convg = 0.1960D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002168 0.000000659 0.000005866 2 1 -0.000003251 -0.000004664 0.000001098 3 1 0.000001249 -0.000003550 0.000009545 4 6 -0.000013001 -0.000002715 0.000000463 5 1 -0.000002729 0.000000477 -0.000001924 6 1 0.000004387 0.000000820 0.000001233 7 6 0.000004794 0.000005080 -0.000005229 8 1 0.000005698 0.000004913 0.000001531 9 6 0.000007148 0.000003823 -0.000006679 10 1 -0.000008974 0.000000368 -0.000003995 11 6 0.000003582 -0.000000621 0.000001579 12 1 0.000003592 0.000001688 0.000000834 13 1 0.000001820 0.000000277 0.000000918 14 6 0.000000297 -0.000002085 -0.000003568 15 1 -0.000006993 -0.000004705 -0.000001367 16 1 0.000000213 0.000000234 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013001 RMS 0.000004224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006436 RMS 0.000002482 Search for a local minimum. Step number 11 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 9 10 11 Trust test= 2.49D+00 RLast= 1.51D-02 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00207 0.00261 0.00649 0.01711 0.01934 Eigenvalues --- 0.03158 0.03198 0.03205 0.03761 0.04052 Eigenvalues --- 0.04217 0.04879 0.05416 0.09135 0.09324 Eigenvalues --- 0.12842 0.13084 0.14548 0.15963 0.16000 Eigenvalues --- 0.16000 0.16009 0.16027 0.21898 0.21967 Eigenvalues --- 0.22034 0.22151 0.27606 0.30136 0.31472 Eigenvalues --- 0.35069 0.35335 0.35427 0.35593 0.36370 Eigenvalues --- 0.36466 0.36649 0.36745 0.36806 0.37590 Eigenvalues --- 0.62907 0.683371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18071748D-08. Quartic linear search produced a step of -0.01479. Iteration 1 RMS(Cart)= 0.00057008 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R2 2.07916 0.00000 0.00000 0.00000 0.00000 2.07917 R3 2.93845 0.00000 0.00000 0.00000 0.00000 2.93845 R4 2.84855 0.00001 0.00000 0.00002 0.00002 2.84857 R5 2.07916 0.00000 0.00000 0.00001 0.00001 2.07917 R6 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 R7 2.84856 0.00000 0.00000 -0.00001 -0.00001 2.84856 R8 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R9 2.52888 0.00000 0.00000 0.00000 0.00000 2.52887 R10 2.06297 0.00000 0.00000 -0.00001 -0.00001 2.06297 R11 2.52887 0.00000 0.00000 0.00000 0.00000 2.52887 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05567 0.00000 0.00000 0.00000 0.00000 2.05566 A1 1.86276 0.00000 0.00000 -0.00003 -0.00003 1.86272 A2 1.91026 0.00000 0.00000 -0.00001 -0.00001 1.91025 A3 1.91698 0.00000 0.00000 0.00003 0.00003 1.91701 A4 1.88636 0.00000 0.00000 0.00000 0.00000 1.88637 A5 1.91849 0.00000 0.00000 -0.00002 -0.00002 1.91847 A6 1.96592 0.00000 0.00000 0.00003 0.00003 1.96594 A7 1.88632 0.00000 0.00000 0.00005 0.00005 1.88637 A8 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A9 1.96596 -0.00001 0.00000 -0.00002 -0.00002 1.96595 A10 1.86272 0.00000 0.00000 0.00001 0.00001 1.86273 A11 1.91846 0.00000 0.00000 0.00003 0.00003 1.91849 A12 1.91704 0.00000 0.00000 -0.00006 -0.00006 1.91698 A13 2.01682 0.00000 0.00000 0.00001 0.00002 2.01684 A14 2.18526 0.00000 0.00000 0.00000 0.00000 2.18525 A15 2.08104 0.00000 0.00000 -0.00001 -0.00001 2.08103 A16 2.01686 -0.00001 0.00000 -0.00003 -0.00003 2.01683 A17 2.18523 0.00000 0.00000 0.00002 0.00002 2.18526 A18 2.08103 0.00000 0.00000 0.00001 0.00001 2.08104 A19 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A20 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A21 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A22 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A23 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A24 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 D1 1.12006 0.00000 -0.00004 -0.00062 -0.00066 1.11940 D2 -3.14081 0.00000 -0.00004 -0.00058 -0.00063 -3.14144 D3 -1.00284 0.00000 -0.00004 -0.00067 -0.00072 -1.00356 D4 -3.14074 0.00000 -0.00004 -0.00066 -0.00071 -3.14145 D5 -1.11843 0.00000 -0.00004 -0.00063 -0.00067 -1.11909 D6 1.01954 -0.00001 -0.00004 -0.00072 -0.00076 1.01879 D7 -1.01781 0.00000 -0.00004 -0.00067 -0.00071 -1.01852 D8 1.00451 0.00000 -0.00004 -0.00063 -0.00068 1.00383 D9 -3.14071 -0.00001 -0.00004 -0.00072 -0.00077 -3.14147 D10 3.09242 0.00000 -0.00005 0.00056 0.00051 3.09293 D11 -0.06112 0.00000 -0.00005 0.00061 0.00055 -0.06057 D12 1.04792 0.00000 -0.00005 0.00060 0.00055 1.04847 D13 -2.10562 0.00000 -0.00006 0.00064 0.00059 -2.10503 D14 -1.05668 0.00000 -0.00005 0.00059 0.00054 -1.05614 D15 2.07296 0.00000 -0.00005 0.00064 0.00058 2.07354 D16 1.05653 0.00000 0.00005 -0.00042 -0.00037 1.05616 D17 -2.07306 0.00000 0.00006 -0.00057 -0.00051 -2.07357 D18 -1.04804 0.00000 0.00005 -0.00049 -0.00044 -1.04847 D19 2.10556 0.00000 0.00006 -0.00063 -0.00058 2.10499 D20 -3.09251 0.00000 0.00005 -0.00048 -0.00043 -3.09294 D21 0.06109 0.00000 0.00005 -0.00063 -0.00057 0.06052 D22 -3.13468 0.00000 0.00001 -0.00001 0.00000 -3.13469 D23 0.01131 0.00000 0.00001 -0.00001 0.00000 0.01131 D24 -0.00544 0.00000 0.00000 0.00004 0.00004 -0.00541 D25 3.14055 0.00000 0.00000 0.00004 0.00004 3.14059 D26 3.13458 0.00000 0.00000 0.00017 0.00017 3.13475 D27 -0.01138 0.00000 -0.00001 0.00011 0.00010 -0.01128 D28 0.00540 0.00000 0.00000 0.00003 0.00003 0.00542 D29 -3.14056 0.00000 0.00000 -0.00004 -0.00004 -3.14060 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-1.036046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026903 0.010370 0.010070 2 1 0 -0.047428 0.004733 1.108389 3 1 0 1.032329 0.032279 -0.286733 4 6 0 -0.651168 -1.308943 -0.526227 5 1 0 -1.710442 -1.330786 -0.229557 6 1 0 -0.630498 -1.303374 -1.624543 7 6 0 -0.731050 1.238220 -0.508399 8 1 0 -0.724352 1.362255 -1.592986 9 6 0 0.052872 -2.536793 -0.007630 10 1 0 0.046042 -2.660776 1.076961 11 6 0 -1.354221 2.148089 0.249645 12 1 0 -1.851584 3.012405 -0.180410 13 1 0 -1.386532 2.063628 1.333690 14 6 0 0.676058 -3.446745 -0.765566 15 1 0 1.173295 -4.311089 -0.335421 16 1 0 0.708487 -3.362339 -1.849612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098525 0.000000 3 H 1.100248 1.764370 0.000000 4 C 1.554962 2.182250 2.165733 0.000000 5 H 2.165738 2.517801 3.063333 1.100251 0.000000 6 H 2.182248 3.085454 2.517677 1.098524 1.764374 7 C 1.507398 2.145421 2.147774 2.548478 2.763467 8 H 2.209936 3.098148 2.561457 2.877261 3.175497 9 C 2.548474 2.777573 2.763579 1.507393 2.147786 10 H 2.877256 2.667332 3.175685 2.209924 2.561464 11 C 2.527650 2.653135 3.234188 3.612109 3.529745 12 H 3.518232 3.736585 4.148422 4.498292 4.345761 13 H 2.795788 2.466375 3.550076 3.921006 3.751094 14 C 3.612120 3.993474 3.529847 2.527649 3.234188 15 H 4.498315 4.711801 4.345928 3.518231 4.148415 16 H 3.921018 4.545146 3.751119 2.795791 3.550071 6 7 8 9 10 6 H 0.000000 7 C 2.777694 0.000000 8 H 2.667467 1.091677 0.000000 9 C 2.145397 3.887934 4.280188 0.000000 10 H 3.098124 4.280118 4.889469 1.091675 0.000000 11 C 3.993614 1.338221 2.099895 4.898390 5.076453 12 H 4.711954 2.123889 2.447247 5.869447 6.112851 13 H 4.545265 2.122322 3.081533 5.003489 4.943498 14 C 2.653106 4.898467 5.076638 1.338223 2.099899 15 H 3.736556 5.869521 6.113048 2.123892 2.447254 16 H 2.466349 5.003625 4.943751 2.122323 3.081535 11 12 13 14 15 11 C 0.000000 12 H 1.085983 0.000000 13 H 1.087811 1.846335 0.000000 14 C 6.037786 6.960747 6.247029 0.000000 15 H 6.960720 7.925117 7.069346 1.085983 0.000000 16 H 6.247116 7.069481 6.630508 1.087811 1.846334 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 0.563493 0.214274 0.490966 2 1 0 0.675527 1.306755 0.464692 3 1 0 0.245113 -0.046942 1.511233 4 6 0 -0.563496 -0.214393 -0.490893 5 1 0 -0.245054 0.046683 -1.511180 6 1 0 -0.675636 -1.306860 -0.464501 7 6 0 1.884174 -0.442962 0.180976 8 1 0 1.890174 -1.533576 0.228752 9 6 0 -1.884132 0.442966 -0.181006 10 1 0 -1.890044 1.533575 -0.228894 11 6 0 3.008278 0.202890 -0.150838 12 1 0 3.931832 -0.324568 -0.370373 13 1 0 3.047335 1.288308 -0.211468 14 6 0 -3.008308 -0.202770 0.150798 15 1 0 -3.931843 0.324776 0.370203 16 1 0 -3.047452 -1.288179 0.211525 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2211742 1.3272590 1.3069237 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9930451727 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= 5709079. SCF Done: E(RB+HF-LYP) = -234.559704395 A.U. after 7 cycles Convg = 0.4059D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001258 0.000000411 0.000001254 2 1 -0.000003396 -0.000001101 0.000001403 3 1 0.000001113 -0.000003768 0.000004152 4 6 -0.000000278 0.000002443 -0.000004805 5 1 0.000001589 0.000002060 -0.000002960 6 1 0.000000825 0.000003288 -0.000002399 7 6 0.000003271 -0.000000728 0.000000896 8 1 0.000007524 0.000002141 0.000002413 9 6 -0.000004659 -0.000003921 -0.000000182 10 1 -0.000006490 -0.000003054 -0.000001333 11 6 0.000000893 0.000001184 0.000002722 12 1 0.000005525 0.000002480 0.000001440 13 1 -0.000000435 -0.000000576 0.000000997 14 6 -0.000002763 -0.000000294 -0.000001117 15 1 -0.000004280 -0.000001280 -0.000001223 16 1 0.000000303 0.000000716 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002445 RMS 0.000000780 Search for a local minimum. Step number 12 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 9 10 11 12 Trust test= 6.75D+00 RLast= 2.78D-03 DXMaxT set to 3.60D-01 Eigenvalues --- 0.00209 0.00261 0.00648 0.01729 0.01940 Eigenvalues --- 0.03159 0.03197 0.03246 0.03771 0.04130 Eigenvalues --- 0.04254 0.04910 0.05415 0.09085 0.09326 Eigenvalues --- 0.12917 0.13097 0.14648 0.15932 0.16000 Eigenvalues --- 0.16000 0.16014 0.16070 0.21786 0.21943 Eigenvalues --- 0.22045 0.22126 0.27576 0.30163 0.31579 Eigenvalues --- 0.35069 0.35366 0.35441 0.35613 0.36386 Eigenvalues --- 0.36468 0.36650 0.36729 0.36807 0.37482 Eigenvalues --- 0.62977 0.683171000.000001000.000001000.00000 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= 0.00000000D+00. Quartic linear search produced a step of -0.00664. Iteration 1 RMS(Cart)= 0.00019268 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R2 2.07917 0.00000 0.00000 0.00000 0.00000 2.07916 R3 2.93845 0.00000 0.00000 0.00001 0.00001 2.93846 R4 2.84857 0.00000 0.00000 0.00000 0.00000 2.84857 R5 2.07917 0.00000 0.00000 -0.00001 -0.00001 2.07916 R6 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 R7 2.84856 0.00000 0.00000 0.00001 0.00001 2.84857 R8 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R9 2.52887 0.00000 0.00000 0.00000 0.00000 2.52887 R10 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R11 2.52887 0.00000 0.00000 0.00000 0.00000 2.52887 R12 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R13 2.05567 0.00000 0.00000 0.00000 0.00000 2.05566 R14 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R15 2.05566 0.00000 0.00000 0.00000 0.00000 2.05566 A1 1.86272 0.00000 0.00000 0.00001 0.00001 1.86274 A2 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A3 1.91701 0.00000 0.00000 -0.00001 -0.00001 1.91700 A4 1.88637 0.00000 0.00000 -0.00001 -0.00001 1.88636 A5 1.91847 0.00000 0.00000 0.00002 0.00002 1.91849 A6 1.96594 0.00000 0.00000 -0.00001 -0.00001 1.96594 A7 1.88637 0.00000 0.00000 -0.00001 -0.00002 1.88635 A8 1.91025 0.00000 0.00000 0.00000 0.00000 1.91025 A9 1.96595 0.00000 0.00000 -0.00001 -0.00001 1.96594 A10 1.86273 0.00000 0.00000 0.00001 0.00001 1.86274 A11 1.91849 0.00000 0.00000 -0.00001 -0.00001 1.91848 A12 1.91698 0.00000 0.00000 0.00002 0.00002 1.91700 A13 2.01684 0.00000 0.00000 -0.00001 -0.00001 2.01683 A14 2.18525 0.00000 0.00000 0.00000 0.00000 2.18525 A15 2.08103 0.00000 0.00000 0.00001 0.00001 2.08104 A16 2.01683 0.00000 0.00000 0.00001 0.00001 2.01684 A17 2.18526 0.00000 0.00000 0.00000 0.00000 2.18525 A18 2.08104 0.00000 0.00000 0.00000 0.00000 2.08104 A19 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A20 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A21 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 A22 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A23 2.12414 0.00000 0.00000 0.00000 0.00000 2.12414 A24 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 D1 1.11940 0.00000 0.00000 -0.00025 -0.00025 1.11915 D2 -3.14144 0.00000 0.00000 -0.00025 -0.00025 3.14150 D3 -1.00356 0.00000 0.00000 -0.00023 -0.00022 -1.00378 D4 -3.14145 0.00000 0.00000 -0.00024 -0.00024 3.14150 D5 -1.11909 0.00000 0.00000 -0.00025 -0.00024 -1.11933 D6 1.01879 0.00000 0.00001 -0.00022 -0.00022 1.01857 D7 -1.01852 0.00000 0.00000 -0.00023 -0.00023 -1.01875 D8 1.00383 0.00000 0.00000 -0.00023 -0.00023 1.00360 D9 -3.14147 0.00000 0.00001 -0.00021 -0.00021 3.14151 D10 3.09293 0.00000 0.00000 -0.00020 -0.00020 3.09273 D11 -0.06057 0.00000 0.00000 -0.00020 -0.00020 -0.06077 D12 1.04847 0.00000 0.00000 -0.00022 -0.00022 1.04825 D13 -2.10503 0.00000 0.00000 -0.00022 -0.00022 -2.10525 D14 -1.05614 0.00000 0.00000 -0.00021 -0.00022 -1.05636 D15 2.07354 0.00000 0.00000 -0.00021 -0.00021 2.07333 D16 1.05616 0.00000 0.00000 0.00017 0.00017 1.05633 D17 -2.07357 0.00000 0.00000 0.00022 0.00023 -2.07334 D18 -1.04847 0.00000 0.00000 0.00020 0.00020 -1.04827 D19 2.10499 0.00000 0.00000 0.00025 0.00026 2.10524 D20 -3.09294 0.00000 0.00000 0.00018 0.00019 -3.09275 D21 0.06052 0.00000 0.00000 0.00024 0.00024 0.06076 D22 -3.13469 0.00000 0.00000 -0.00001 -0.00001 -3.13470 D23 0.01131 0.00000 0.00000 0.00001 0.00001 0.01132 D24 -0.00541 0.00000 0.00000 -0.00001 -0.00001 -0.00541 D25 3.14059 0.00000 0.00000 0.00001 0.00001 3.14060 D26 3.13475 0.00000 0.00000 -0.00007 -0.00007 3.13468 D27 -0.01128 0.00000 0.00000 -0.00004 -0.00004 -0.01132 D28 0.00542 0.00000 0.00000 -0.00001 -0.00001 0.00541 D29 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.368238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0985 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.555 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5074 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1003 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5074 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3382 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3382 -DE/DX = 0.0 ! ! R12 R(11,12) 1.086 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0878 -DE/DX = 0.0 ! ! R14 R(14,15) 1.086 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7263 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4494 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8365 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0808 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9201 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.6403 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.081 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4493 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.6404 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.7265 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9212 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.835 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5563 -DE/DX = 0.0 ! ! A14 A(1,7,11) 125.2058 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.2344 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.5558 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.206 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.2347 -DE/DX = 0.0 ! ! A19 A(7,11,12) 122.0108 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.7044 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2843 -DE/DX = 0.0 ! ! A22 A(9,14,15) 122.0109 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7044 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2843 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.1367 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0088 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -57.4997 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0084 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.1194 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.3721 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.3568 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 57.5154 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0069 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 177.212 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -3.4704 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 60.0728 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -120.6096 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -60.5124 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 118.8052 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 60.5133 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -118.8068 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -60.073 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 120.6069 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -177.2123 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 3.4676 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.6043 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 0.648 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.3098 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.9425 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.6078 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.6461 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.3108 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026903 0.010370 0.010070 2 1 0 -0.047428 0.004733 1.108389 3 1 0 1.032329 0.032279 -0.286733 4 6 0 -0.651168 -1.308943 -0.526227 5 1 0 -1.710442 -1.330786 -0.229557 6 1 0 -0.630498 -1.303374 -1.624543 7 6 0 -0.731050 1.238220 -0.508399 8 1 0 -0.724352 1.362255 -1.592986 9 6 0 0.052872 -2.536793 -0.007630 10 1 0 0.046042 -2.660776 1.076961 11 6 0 -1.354221 2.148089 0.249645 12 1 0 -1.851584 3.012405 -0.180410 13 1 0 -1.386532 2.063628 1.333690 14 6 0 0.676058 -3.446745 -0.765566 15 1 0 1.173295 -4.311089 -0.335421 16 1 0 0.708487 -3.362339 -1.849612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098525 0.000000 3 H 1.100248 1.764370 0.000000 4 C 1.554962 2.182250 2.165733 0.000000 5 H 2.165738 2.517801 3.063333 1.100251 0.000000 6 H 2.182248 3.085454 2.517677 1.098524 1.764374 7 C 1.507398 2.145421 2.147774 2.548478 2.763467 8 H 2.209936 3.098148 2.561457 2.877261 3.175497 9 C 2.548474 2.777573 2.763579 1.507393 2.147786 10 H 2.877256 2.667332 3.175685 2.209924 2.561464 11 C 2.527650 2.653135 3.234188 3.612109 3.529745 12 H 3.518232 3.736585 4.148422 4.498292 4.345761 13 H 2.795788 2.466375 3.550076 3.921006 3.751094 14 C 3.612120 3.993474 3.529847 2.527649 3.234188 15 H 4.498315 4.711801 4.345928 3.518231 4.148415 16 H 3.921018 4.545146 3.751119 2.795791 3.550071 6 7 8 9 10 6 H 0.000000 7 C 2.777694 0.000000 8 H 2.667467 1.091677 0.000000 9 C 2.145397 3.887934 4.280188 0.000000 10 H 3.098124 4.280118 4.889469 1.091675 0.000000 11 C 3.993614 1.338221 2.099895 4.898390 5.076453 12 H 4.711954 2.123889 2.447247 5.869447 6.112851 13 H 4.545265 2.122322 3.081533 5.003489 4.943498 14 C 2.653106 4.898467 5.076638 1.338223 2.099899 15 H 3.736556 5.869521 6.113048 2.123892 2.447254 16 H 2.466349 5.003625 4.943751 2.122323 3.081535 11 12 13 14 15 11 C 0.000000 12 H 1.085983 0.000000 13 H 1.087811 1.846335 0.000000 14 C 6.037786 6.960747 6.247029 0.000000 15 H 6.960720 7.925117 7.069346 1.085983 0.000000 16 H 6.247116 7.069481 6.630508 1.087811 1.846334 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 0.563493 0.214274 0.490966 2 1 0 0.675527 1.306755 0.464692 3 1 0 0.245113 -0.046942 1.511233 4 6 0 -0.563496 -0.214393 -0.490893 5 1 0 -0.245054 0.046683 -1.511180 6 1 0 -0.675636 -1.306860 -0.464501 7 6 0 1.884174 -0.442962 0.180976 8 1 0 1.890174 -1.533576 0.228752 9 6 0 -1.884132 0.442966 -0.181006 10 1 0 -1.890044 1.533575 -0.228894 11 6 0 3.008278 0.202890 -0.150838 12 1 0 3.931832 -0.324568 -0.370373 13 1 0 3.047335 1.288308 -0.211468 14 6 0 -3.008308 -0.202770 0.150798 15 1 0 -3.931843 0.324776 0.370203 16 1 0 -3.047452 -1.288179 0.211525 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2211742 1.3272590 1.3069237 ********************************************************************** 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 -- -10.18546 -10.18544 -10.18322 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81135 -0.77187 -0.71271 -0.63346 Alpha occ. eigenvalues -- -0.55830 -0.54957 -0.47721 -0.46110 -0.44231 Alpha occ. eigenvalues -- -0.40365 -0.40282 -0.38154 -0.35140 -0.33865 Alpha occ. eigenvalues -- -0.32996 -0.26066 -0.24746 Alpha virt. eigenvalues -- 0.01855 0.02597 0.10949 0.11310 0.12772 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18698 0.18720 Alpha virt. eigenvalues -- 0.19159 0.20511 0.24128 0.29705 0.31278 Alpha virt. eigenvalues -- 0.37513 0.37801 0.51111 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55114 0.56898 0.59167 0.62530 0.62966 Alpha virt. eigenvalues -- 0.66085 0.67257 0.70885 0.71122 0.71903 Alpha virt. eigenvalues -- 0.76219 0.79258 0.81435 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90669 0.94144 0.95229 0.96391 Alpha virt. eigenvalues -- 0.96972 0.99074 1.00341 1.03518 1.14080 Alpha virt. eigenvalues -- 1.22037 1.23457 1.36520 1.37182 1.41500 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139050 0.374516 0.366612 0.303376 -0.046755 -0.041863 2 H 0.374516 0.608854 -0.036553 -0.041868 -0.004789 0.005278 3 H 0.366612 -0.036553 0.606932 -0.046751 0.006208 -0.004792 4 C 0.303376 -0.041868 -0.046751 5.139047 0.366614 0.374513 5 H -0.046755 -0.004789 0.006208 0.366614 0.606927 -0.036553 6 H -0.041863 0.005278 -0.004792 0.374513 -0.036553 0.608858 7 C 0.346893 -0.044671 -0.036525 -0.043410 0.000636 -0.001586 8 H -0.053856 0.005021 -0.002136 -0.002137 -0.000237 0.003891 9 C -0.043410 -0.001587 0.000636 0.346899 -0.036523 -0.044673 10 H -0.002138 0.003892 -0.000237 -0.053858 -0.002136 0.005021 11 C -0.038238 -0.005177 0.000853 -0.001159 0.001681 0.000086 12 H 0.004761 0.000114 -0.000208 -0.000107 -0.000053 0.000008 13 H -0.011379 0.006152 0.000182 0.000190 0.000071 0.000016 14 C -0.001158 0.000086 0.001681 -0.038238 0.000853 -0.005177 15 H -0.000107 0.000008 -0.000053 0.004761 -0.000208 0.000114 16 H 0.000190 0.000016 0.000071 -0.011379 0.000182 0.006153 7 8 9 10 11 12 1 C 0.346893 -0.053856 -0.043410 -0.002138 -0.038238 0.004761 2 H -0.044671 0.005021 -0.001587 0.003892 -0.005177 0.000114 3 H -0.036525 -0.002136 0.000636 -0.000237 0.000853 -0.000208 4 C -0.043410 -0.002137 0.346899 -0.053858 -0.001159 -0.000107 5 H 0.000636 -0.000237 -0.036523 -0.002136 0.001681 -0.000053 6 H -0.001586 0.003891 -0.044673 0.005021 0.000086 0.000008 7 C 4.860362 0.370666 0.004857 0.000060 0.648065 -0.026328 8 H 0.370666 0.608988 0.000060 0.000004 -0.045455 -0.007372 9 C 0.004857 0.000060 4.860359 0.370666 -0.000072 0.000002 10 H 0.000060 0.000004 0.370666 0.608988 0.000001 0.000000 11 C 0.648065 -0.045455 -0.000072 0.000001 4.999697 0.365959 12 H -0.026328 -0.007372 0.000002 0.000000 0.365959 0.581267 13 H -0.040180 0.005557 -0.000004 -0.000001 0.374871 -0.041585 14 C -0.000072 0.000001 0.648063 -0.045455 0.000000 0.000000 15 H 0.000002 0.000000 -0.026327 -0.007372 0.000000 0.000000 16 H -0.000004 -0.000001 -0.040180 0.005557 0.000000 0.000000 13 14 15 16 1 C -0.011379 -0.001158 -0.000107 0.000190 2 H 0.006152 0.000086 0.000008 0.000016 3 H 0.000182 0.001681 -0.000053 0.000071 4 C 0.000190 -0.038238 0.004761 -0.011379 5 H 0.000071 0.000853 -0.000208 0.000182 6 H 0.000016 -0.005177 0.000114 0.006153 7 C -0.040180 -0.000072 0.000002 -0.000004 8 H 0.005557 0.000001 0.000000 -0.000001 9 C -0.000004 0.648063 -0.026327 -0.040180 10 H -0.000001 -0.045455 -0.007372 0.005557 11 C 0.374871 0.000000 0.000000 0.000000 12 H -0.041585 0.000000 0.000000 0.000000 13 H 0.585076 0.000000 0.000000 0.000000 14 C 0.000000 4.999700 0.365959 0.374870 15 H 0.000000 0.365959 0.581266 -0.041585 16 H 0.000000 0.374870 -0.041585 0.585076 Mulliken atomic charges: 1 1 C -0.296494 2 H 0.130709 3 H 0.144081 4 C -0.296493 5 H 0.144082 6 H 0.130708 7 C -0.038766 8 H 0.117006 9 C -0.038766 10 H 0.117007 11 C -0.301113 12 H 0.123542 13 H 0.121033 14 C -0.301112 15 H 0.123542 16 H 0.121033 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021704 2 H 0.000000 3 H 0.000000 4 C -0.021703 5 H 0.000000 6 H 0.000000 7 C 0.078241 8 H 0.000000 9 C 0.078241 10 H 0.000000 11 C -0.056538 12 H 0.000000 13 H 0.000000 14 C -0.056537 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 931.2259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5759 YY= -35.9996 ZZ= -40.7609 XY= -0.1832 XZ= -1.1419 YZ= -0.4163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1304 YY= 2.4459 ZZ= -2.3155 XY= -0.1832 XZ= -1.1419 YZ= -0.4163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0002 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0010 XZZ= 0.0003 YZZ= -0.0002 YYZ= 0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5425 YYYY= -100.9657 ZZZZ= -84.2568 XXXY= -7.5601 XXXZ= -27.8637 YYYX= 1.1505 YYYZ= -1.0210 ZZZX= 0.2694 ZZZY= -0.8128 XXYY= -188.7828 XXZZ= -218.0889 YYZZ= -33.5347 XXYZ= -0.3999 YYXZ= -0.4899 ZZXY= -0.0228 N-N= 2.109930451727D+02 E-N=-9.647255601434D+02 KE= 2.331486949836D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.09852535 B2=1.1002477 B3=1.5549622 B4=1.10025065 B5=1.09852441 B6=1.50739792 B7=1.09167697 B8=1.50739251 B9=1.09167547 B10=1.33822091 B11=1.08598263 B12=1.08781114 B13=1.33822291 B14=1.08598296 B15=1.08781081 A1=106.72626868 A2=109.44937774 A3=108.0810326 A4=109.44928267 A5=112.64033786 A6=115.55631749 A7=112.64036499 A8=115.55584881 A9=125.20582464 A10=122.01081881 A11=121.7043999 A12=125.2060314 A13=122.01087828 A14=121.70441485 D1=116.73079785 D2=64.13666086 D3=-179.99115862 D4=57.51538219 D5=-60.51239132 D6=-179.99312984 D7=60.51327481 D8=118.80522455 D9=-179.60433906 D10=0.64801848 D11=-118.80682826 D12=179.60784686 D13=-0.64612117 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|22-Mar-2011|0||# opt b3lyp /6-31g geom=connectivity||Anti 2 opt DFT||0,1|C,-0.0269029323,0.010369 7947,0.0100696233|H,-0.0474284906,0.0047327421,1.1083887365|H,1.032329 3766,0.0322792907,-0.2867331681|C,-0.651167979,-1.308943082,-0.5262270 505|H,-1.710441882,-1.3307857997,-0.2295568918|H,-0.6304975539,-1.3033 735288,-1.6245428454|C,-0.73104967,1.2382198724,-0.5083993263|H,-0.724 3520895,1.3622548838,-1.5929863741|C,0.0528722521,-2.536793325,-0.0076 295922|H,0.0460415634,-2.6607762615,1.0769610656|C,-1.3542205931,2.148 0894285,0.2496445956|H,-1.8515837922,3.012404834,-0.1804100574|H,-1.38 6531529,2.063628105,1.3336904283|C,0.676058378,-3.4467449197,-0.765566 0716|H,1.1732947732,-4.3110885916,-0.33542077|H,0.7084873963,-3.362338 7915,-1.8496123432||Version=IA32W-G03RevE.01|State=1-A|HF=-234.5597044 |RMSD=4.059e-009|RMSF=2.756e-006|Thermal=0.|Dipole=-0.0000094,-0.00000 91,-0.0000163|PG=C01 [X(C6H10)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 8 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 11:52:40 2011.