Entering Link 1 = C:\G03W\l1.exe PID= 4484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32989 -1.19327 -0.29751 C -1.42296 -0.02776 0.30866 C -0.76083 1.21877 -0.21178 H -1.2341 2.10944 0.18495 H -0.81671 1.26138 -1.29305 H -1.87101 0.03456 1.2848 H -0.88329 -1.2943 -1.26589 H -1.7022 -2.09804 0.14562 C 1.32986 -1.19324 0.2975 C 1.42294 -0.0277 -0.30866 C 0.76078 1.2188 0.21178 H 1.23403 2.10949 -0.18494 H 0.81664 1.26141 1.29305 H 1.87101 0.03467 -1.28478 H 0.884 -1.29425 1.266 H 1.70222 -2.09796 -0.14568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.317 estimate D2E/DX2 ! ! R2 R(1,7) 1.0712 estimate D2E/DX2 ! ! R3 R(1,8) 1.0741 estimate D2E/DX2 ! ! R4 R(2,3) 1.5044 estimate D2E/DX2 ! ! R5 R(2,6) 1.0759 estimate D2E/DX2 ! ! R6 R(3,4) 1.0838 estimate D2E/DX2 ! ! R7 R(3,5) 1.0836 estimate D2E/DX2 ! ! R8 R(3,11) 1.5795 estimate D2E/DX2 ! ! R9 R(9,10) 1.317 estimate D2E/DX2 ! ! R10 R(9,15) 1.071 estimate D2E/DX2 ! ! R11 R(9,16) 1.0741 estimate D2E/DX2 ! ! R12 R(10,11) 1.5044 estimate D2E/DX2 ! ! R13 R(10,14) 1.0759 estimate D2E/DX2 ! ! R14 R(11,12) 1.0838 estimate D2E/DX2 ! ! R15 R(11,13) 1.0835 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.9389 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0799 estimate D2E/DX2 ! ! A3 A(7,1,8) 115.9802 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.8859 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.8866 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.6915 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2303 estimate D2E/DX2 ! ! A8 A(2,3,5) 110.8004 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.345 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.086 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.8137 estimate D2E/DX2 ! ! A12 A(5,3,11) 108.4984 estimate D2E/DX2 ! ! A13 A(10,9,15) 121.9448 estimate D2E/DX2 ! ! A14 A(10,9,16) 122.0757 estimate D2E/DX2 ! ! A15 A(15,9,16) 115.9781 estimate D2E/DX2 ! ! A16 A(9,10,11) 122.8843 estimate D2E/DX2 ! ! A17 A(9,10,14) 119.8893 estimate D2E/DX2 ! ! A18 A(11,10,14) 116.6903 estimate D2E/DX2 ! ! A19 A(3,11,10) 109.3446 estimate D2E/DX2 ! ! A20 A(3,11,12) 108.8146 estimate D2E/DX2 ! ! A21 A(3,11,13) 108.4976 estimate D2E/DX2 ! ! A22 A(10,11,12) 111.2297 estimate D2E/DX2 ! ! A23 A(10,11,13) 110.8014 estimate D2E/DX2 ! ! A24 A(12,11,13) 108.086 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -8.1974 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -179.5172 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 172.1981 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 0.8783 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 158.8369 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 38.5825 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -80.9602 estimate D2E/DX2 ! ! D8 D(6,2,3,4) -29.5846 estimate D2E/DX2 ! ! D9 D(6,2,3,5) -149.839 estimate D2E/DX2 ! ! D10 D(6,2,3,11) 90.6182 estimate D2E/DX2 ! ! D11 D(2,3,11,10) 57.152 estimate D2E/DX2 ! ! D12 D(2,3,11,12) 178.8236 estimate D2E/DX2 ! ! D13 D(2,3,11,13) -63.8009 estimate D2E/DX2 ! ! D14 D(4,3,11,10) 178.8241 estimate D2E/DX2 ! ! D15 D(4,3,11,12) -59.5042 estimate D2E/DX2 ! ! D16 D(4,3,11,13) 57.8713 estimate D2E/DX2 ! ! D17 D(5,3,11,10) -63.8004 estimate D2E/DX2 ! ! D18 D(5,3,11,12) 57.8713 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 175.2468 estimate D2E/DX2 ! ! D20 D(15,9,10,11) -8.245 estimate D2E/DX2 ! ! D21 D(15,9,10,14) -179.5644 estimate D2E/DX2 ! ! D22 D(16,9,10,11) 172.1985 estimate D2E/DX2 ! ! D23 D(16,9,10,14) 0.8791 estimate D2E/DX2 ! ! D24 D(9,10,11,3) -80.9578 estimate D2E/DX2 ! ! D25 D(9,10,11,12) 158.839 estimate D2E/DX2 ! ! D26 D(9,10,11,13) 38.5843 estimate D2E/DX2 ! ! D27 D(14,10,11,3) 90.6206 estimate D2E/DX2 ! ! D28 D(14,10,11,12) -29.5826 estimate D2E/DX2 ! ! D29 D(14,10,11,13) -149.8374 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329891 -1.193270 -0.297509 2 6 0 -1.422955 -0.027760 0.308655 3 6 0 -0.760834 1.218770 -0.211780 4 1 0 -1.234102 2.109444 0.184951 5 1 0 -0.816706 1.261380 -1.293050 6 1 0 -1.871008 0.034558 1.284796 7 1 0 -0.883288 -1.294295 -1.265888 8 1 0 -1.702200 -2.098044 0.145623 9 6 0 1.329859 -1.193239 0.297501 10 6 0 1.422942 -0.027701 -0.308664 11 6 0 0.760781 1.218799 0.211784 12 1 0 1.234029 2.109487 -0.184941 13 1 0 0.816635 1.261411 1.293054 14 1 0 1.871013 0.034674 -1.284781 15 1 0 0.883996 -1.294250 1.266002 16 1 0 1.702217 -2.097964 -0.145682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317008 0.000000 3 C 2.479740 1.504358 0.000000 4 H 3.339141 2.149095 1.083826 0.000000 5 H 2.698104 2.143567 1.083551 1.754400 0.000000 6 H 2.074622 1.075865 2.207846 2.433200 3.043343 7 H 1.071176 2.091539 2.727936 3.716644 2.556686 8 H 1.074056 2.095384 3.466289 4.233629 3.760267 9 C 2.725492 2.989390 3.232360 4.182616 3.628050 10 C 2.989442 2.912080 2.516337 3.445421 2.765279 11 C 3.232393 2.516346 1.579468 2.184840 2.180551 12 H 4.182650 3.445435 2.184851 2.495694 2.480465 13 H 3.628074 2.765279 2.180539 2.480438 3.058715 14 H 3.567680 3.659667 3.078966 4.013293 2.954439 15 H 2.712206 2.800452 3.347324 4.152125 3.996546 16 H 3.167839 3.776091 4.131793 5.141359 4.352771 6 7 8 9 10 6 H 0.000000 7 H 3.040959 0.000000 8 H 2.423675 1.819064 0.000000 9 C 3.567602 2.711534 3.167826 0.000000 10 C 3.659658 2.799863 3.776137 1.317034 0.000000 11 C 3.078976 3.346957 4.131840 2.479743 1.504356 12 H 4.013317 4.151772 5.141404 3.339151 2.149085 13 H 2.954431 3.996193 4.352823 2.698116 2.143576 14 H 4.539322 3.058217 4.400272 2.074665 1.075854 15 H 3.058779 3.087679 2.930826 1.070977 2.091455 16 H 4.400211 2.930116 3.416857 1.074053 2.095363 11 12 13 14 15 11 C 0.000000 12 H 1.083826 0.000000 13 H 1.083550 1.754400 0.000000 14 H 2.207821 2.433155 3.043325 0.000000 15 H 2.727998 3.716609 2.556692 3.040845 0.000000 16 H 3.466266 4.233602 3.760268 2.423671 1.818871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329891 -1.193270 -0.297509 2 6 0 -1.422955 -0.027760 0.308655 3 6 0 -0.760834 1.218770 -0.211780 4 1 0 -1.234101 2.109444 0.184951 5 1 0 -0.816706 1.261380 -1.293050 6 1 0 -1.871008 0.034559 1.284796 7 1 0 -0.883288 -1.294295 -1.265888 8 1 0 -1.702201 -2.098043 0.145623 9 6 0 1.329859 -1.193239 0.297501 10 6 0 1.422942 -0.027701 -0.308664 11 6 0 0.760781 1.218799 0.211784 12 1 0 1.234030 2.109487 -0.184941 13 1 0 0.816635 1.261411 1.293054 14 1 0 1.871013 0.034674 -1.284781 15 1 0 0.883996 -1.294250 1.266002 16 1 0 1.702216 -2.097964 -0.145682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6036715 3.6268659 2.3171499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9960199828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675904661 A.U. after 11 cycles Convg = 0.5894D-08 -V/T = 2.0014 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16636 -11.16626 -11.15987 -11.15976 -11.15252 Alpha occ. eigenvalues -- -11.15187 -1.10184 -1.03616 -0.97431 -0.86314 Alpha occ. eigenvalues -- -0.75758 -0.74680 -0.65555 -0.63457 -0.60050 Alpha occ. eigenvalues -- -0.57559 -0.54972 -0.51949 -0.51245 -0.46737 Alpha occ. eigenvalues -- -0.46360 -0.36929 -0.32896 Alpha virt. eigenvalues -- 0.17839 0.20158 0.28953 0.29238 0.32049 Alpha virt. eigenvalues -- 0.32258 0.33329 0.36427 0.36849 0.37522 Alpha virt. eigenvalues -- 0.38459 0.39376 0.44400 0.50393 0.53022 Alpha virt. eigenvalues -- 0.58583 0.59279 0.86952 0.87923 0.92323 Alpha virt. eigenvalues -- 0.95318 0.97906 1.02694 1.04292 1.04515 Alpha virt. eigenvalues -- 1.07542 1.07636 1.11565 1.14322 1.18624 Alpha virt. eigenvalues -- 1.20261 1.26269 1.29753 1.32762 1.34155 Alpha virt. eigenvalues -- 1.35333 1.37812 1.40012 1.41009 1.45251 Alpha virt. eigenvalues -- 1.46059 1.49890 1.60284 1.61939 1.68935 Alpha virt. eigenvalues -- 1.76038 1.92325 1.98277 2.17678 2.36539 Alpha virt. eigenvalues -- 2.57683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224669 0.539319 -0.093137 0.002878 0.000445 -0.042859 2 C 0.539319 5.317065 0.287877 -0.041265 -0.047522 0.403723 3 C -0.093137 0.287877 5.448795 0.387959 0.391474 -0.037495 4 H 0.002878 -0.041265 0.387959 0.496772 -0.023428 -0.002079 5 H 0.000445 -0.047522 0.391474 -0.023428 0.496210 0.002040 6 H -0.042859 0.403723 -0.037495 -0.002079 0.002040 0.459898 7 H 0.401895 -0.053800 -0.001902 0.000022 0.001737 0.002279 8 H 0.394443 -0.050400 0.002663 -0.000053 0.000013 -0.002229 9 C -0.026256 -0.013315 -0.001712 -0.000028 0.000330 -0.000009 10 C -0.013325 -0.016767 -0.096332 0.003770 -0.001545 0.000117 11 C -0.001709 -0.096328 0.241868 -0.038678 -0.042094 0.001270 12 H -0.000028 0.003770 -0.038679 -0.000904 -0.001543 -0.000042 13 H 0.000330 -0.001545 -0.042098 -0.001543 0.002767 0.000597 14 H -0.000009 0.000117 0.001268 -0.000042 0.000597 0.000003 15 H -0.001059 -0.000644 0.000042 -0.000006 0.000026 0.000157 16 H 0.000957 0.000195 -0.000054 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.401895 0.394443 -0.026256 -0.013325 -0.001709 -0.000028 2 C -0.053800 -0.050400 -0.013315 -0.016767 -0.096328 0.003770 3 C -0.001902 0.002663 -0.001712 -0.096332 0.241868 -0.038679 4 H 0.000022 -0.000053 -0.000028 0.003770 -0.038678 -0.000904 5 H 0.001737 0.000013 0.000330 -0.001545 -0.042094 -0.001543 6 H 0.002279 -0.002229 -0.000009 0.000117 0.001270 -0.000042 7 H 0.462238 -0.022453 -0.001063 -0.000645 0.000043 -0.000006 8 H -0.022453 0.472193 0.000957 0.000195 -0.000054 0.000001 9 C -0.001063 0.000957 5.224635 0.539354 -0.093147 0.002878 10 C -0.000645 0.000195 0.539354 5.317053 0.287877 -0.041266 11 C 0.000043 -0.000054 -0.093147 0.287877 5.448797 0.387956 12 H -0.000006 0.000001 0.002878 -0.041266 0.387956 0.496780 13 H 0.000026 0.000000 0.000445 -0.047520 0.391470 -0.023427 14 H 0.000157 0.000000 -0.042853 0.403727 -0.037501 -0.002079 15 H 0.000189 0.000098 0.401902 -0.053791 -0.001901 0.000022 16 H 0.000098 -0.000023 0.394438 -0.050400 0.002664 -0.000053 13 14 15 16 1 C 0.000330 -0.000009 -0.001059 0.000957 2 C -0.001545 0.000117 -0.000644 0.000195 3 C -0.042098 0.001268 0.000042 -0.000054 4 H -0.001543 -0.000042 -0.000006 0.000001 5 H 0.002767 0.000597 0.000026 0.000000 6 H 0.000597 0.000003 0.000157 0.000000 7 H 0.000026 0.000157 0.000189 0.000098 8 H 0.000000 0.000000 0.000098 -0.000023 9 C 0.000445 -0.042853 0.401902 0.394438 10 C -0.047520 0.403727 -0.053791 -0.050400 11 C 0.391470 -0.037501 -0.001901 0.002664 12 H -0.023427 -0.002079 0.000022 -0.000053 13 H 0.496223 0.002040 0.001737 0.000013 14 H 0.002040 0.459893 0.002278 -0.002230 15 H 0.001737 0.002278 0.462197 -0.022460 16 H 0.000013 -0.002230 -0.022460 0.472215 Mulliken atomic charges: 1 1 C -0.386553 2 C -0.230481 3 C -0.450538 4 H 0.216624 5 H 0.220493 6 H 0.214631 7 H 0.211187 8 H 0.204647 9 C -0.386558 10 C -0.230503 11 C -0.450533 12 H 0.216619 13 H 0.220484 14 H 0.214632 15 H 0.211212 16 H 0.204638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029281 2 C -0.015851 3 C -0.013421 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.029293 10 C -0.015871 11 C -0.013430 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.8072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0792 Z= 0.0003 Tot= 0.0792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1085 YY= -36.4380 ZZ= -37.3424 XY= -0.0006 XZ= -2.4026 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1455 YY= 2.5250 ZZ= 1.6206 XY= -0.0006 XZ= -2.4026 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -3.2147 ZZZ= 0.0021 XYY= 0.0006 XXY= 0.3961 XXZ= 0.0018 XZZ= 0.0023 YZZ= -0.1673 YYZ= 0.0008 XYZ= 0.3279 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8454 YYYY= -312.4861 ZZZZ= -88.4181 XXXY= -0.0019 XXXZ= -16.5842 YYYX= -0.0012 YYYZ= -0.0022 ZZZX= -4.0987 ZZZY= -0.0029 XXYY= -115.2268 XXZZ= -80.5624 YYZZ= -69.6274 XXYZ= -0.0034 YYXZ= -3.7225 ZZXY= -0.0029 N-N= 2.289960199828D+02 E-N=-9.964738974834D+02 KE= 2.313571866999D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013966485 0.000604535 -0.001424920 2 6 -0.003038666 0.000708584 0.000145841 3 6 0.001285437 -0.001458941 -0.000649668 4 1 0.000087738 -0.000028026 -0.000234999 5 1 0.000181166 -0.000276147 -0.000063096 6 1 -0.000393512 0.000319153 -0.000073082 7 1 -0.000946206 -0.000219320 -0.000000762 8 1 -0.002037985 0.000347487 -0.000267901 9 6 0.014102779 0.000651873 0.001295157 10 6 0.003021333 0.000684295 -0.000119424 11 6 -0.001275257 -0.001453781 0.000652348 12 1 -0.000089838 -0.000026361 0.000235744 13 1 -0.000180618 -0.000276325 0.000065188 14 1 0.000380888 0.000310073 0.000059410 15 1 0.000835403 -0.000228926 0.000119124 16 1 0.002033822 0.000341828 0.000261040 ------------------------------------------------------------------- Cartesian Forces: Max 0.014102779 RMS 0.003018767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056237499 RMS 0.012946068 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 0.00708 0.00708 0.01769 0.01769 Eigenvalues --- 0.03186 0.03186 0.03187 0.03187 0.04447 Eigenvalues --- 0.04447 0.05550 0.05550 0.08747 0.08747 Eigenvalues --- 0.12451 0.12451 0.15892 0.15892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21926 0.21926 Eigenvalues --- 0.22026 0.22026 0.25290 0.31924 0.31925 Eigenvalues --- 0.35536 0.35536 0.35569 0.35569 0.36499 Eigenvalues --- 0.36500 0.36722 0.36723 0.37082 0.37107 Eigenvalues --- 0.62676 0.626831000.000001000.000001000.00000 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=-5.39329895D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.24440866 RMS(Int)= 0.00720921 Iteration 2 RMS(Cart)= 0.01391472 RMS(Int)= 0.00069196 Iteration 3 RMS(Cart)= 0.00008571 RMS(Int)= 0.00069092 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00069092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48878 -0.00107 0.00000 -0.00078 -0.00078 2.48800 R2 2.02423 -0.00037 0.00000 -0.00044 -0.00044 2.02379 R3 2.02967 0.00030 0.00000 0.00036 0.00036 2.03003 R4 2.84283 0.00695 0.00000 0.00928 0.00928 2.85211 R5 2.03309 0.00012 0.00000 0.00014 0.00014 2.03323 R6 2.04813 -0.00015 0.00000 -0.00018 -0.00018 2.04795 R7 2.04761 0.00004 0.00000 0.00005 0.00005 2.04767 R8 2.98476 0.01883 0.00000 0.03058 0.03058 3.01534 R9 2.48883 -0.00111 0.00000 -0.00081 -0.00081 2.48802 R10 2.02385 -0.00022 0.00000 -0.00026 -0.00026 2.02360 R11 2.02967 0.00031 0.00000 0.00037 0.00037 2.03003 R12 2.84282 0.00695 0.00000 0.00928 0.00928 2.85210 R13 2.03307 0.00012 0.00000 0.00015 0.00015 2.03322 R14 2.04813 -0.00015 0.00000 -0.00018 -0.00018 2.04796 R15 2.04761 0.00004 0.00000 0.00005 0.00005 2.04767 A1 2.12823 0.00090 0.00000 0.00209 0.00206 2.13030 A2 2.13070 -0.00104 0.00000 -0.00245 -0.00247 2.12822 A3 2.02424 0.00013 0.00000 0.00028 0.00026 2.02449 A4 2.14476 0.01556 0.00000 0.02937 0.02897 2.17374 A5 2.09242 -0.00659 0.00000 -0.00953 -0.00992 2.08249 A6 2.03665 -0.00796 0.00000 -0.01331 -0.01370 2.02295 A7 1.94133 -0.01894 0.00000 -0.04393 -0.04260 1.89874 A8 1.93383 -0.01353 0.00000 -0.00976 -0.01203 1.92180 A9 1.90843 0.05624 0.00000 0.10773 0.10741 2.01584 A10 1.88646 0.00754 0.00000 -0.00339 -0.00428 1.88217 A11 1.89916 -0.02182 0.00000 -0.05000 -0.04881 1.85035 A12 1.89365 -0.01038 0.00000 -0.00221 -0.00398 1.88967 A13 2.12834 0.00089 0.00000 0.00205 0.00202 2.13036 A14 2.13062 -0.00104 0.00000 -0.00243 -0.00246 2.12816 A15 2.02420 0.00014 0.00000 0.00030 0.00028 2.02448 A16 2.14474 0.01556 0.00000 0.02936 0.02897 2.17370 A17 2.09246 -0.00659 0.00000 -0.00955 -0.00994 2.08252 A18 2.03663 -0.00795 0.00000 -0.01329 -0.01368 2.02295 A19 1.90842 0.05624 0.00000 0.10774 0.10741 2.01584 A20 1.89917 -0.02182 0.00000 -0.04999 -0.04880 1.85037 A21 1.89364 -0.01038 0.00000 -0.00223 -0.00400 1.88964 A22 1.94132 -0.01894 0.00000 -0.04392 -0.04259 1.89873 A23 1.93385 -0.01353 0.00000 -0.00977 -0.01204 1.92181 A24 1.88646 0.00754 0.00000 -0.00339 -0.00428 1.88217 D1 -0.14307 0.00303 0.00000 0.02158 0.02160 -0.12147 D2 -3.13317 -0.00442 0.00000 -0.02967 -0.02970 3.12032 D3 3.00542 0.00543 0.00000 0.03552 0.03554 3.04096 D4 0.01533 -0.00202 0.00000 -0.01573 -0.01576 -0.00043 D5 2.77223 -0.01215 0.00000 -0.07473 -0.07425 2.69797 D6 0.67339 0.00002 0.00000 -0.03463 -0.03461 0.63879 D7 -1.41302 -0.01453 0.00000 -0.09433 -0.09482 -1.50784 D8 -0.51635 -0.00490 0.00000 -0.02485 -0.02438 -0.54073 D9 -2.61518 0.00728 0.00000 0.01525 0.01526 -2.59992 D10 1.58159 -0.00728 0.00000 -0.04445 -0.04495 1.53664 D11 0.99749 0.01094 0.00000 0.06629 0.06776 1.06525 D12 3.12106 0.00882 0.00000 0.04776 0.04807 -3.11405 D13 -1.11353 -0.00003 0.00000 0.01483 0.01526 -1.09828 D14 3.12107 0.00882 0.00000 0.04774 0.04805 -3.11406 D15 -1.03854 0.00670 0.00000 0.02922 0.02837 -1.01018 D16 1.01004 -0.00215 0.00000 -0.00371 -0.00445 1.00560 D17 -1.11353 -0.00003 0.00000 0.01482 0.01524 -1.09829 D18 1.01004 -0.00215 0.00000 -0.00371 -0.00444 1.00560 D19 3.05863 -0.01100 0.00000 -0.03664 -0.03726 3.02138 D20 -0.14390 0.00307 0.00000 0.02182 0.02184 -0.12206 D21 -3.13399 -0.00438 0.00000 -0.02942 -0.02944 3.11976 D22 3.00543 0.00542 0.00000 0.03547 0.03549 3.04092 D23 0.01534 -0.00203 0.00000 -0.01576 -0.01579 -0.00044 D24 -1.41298 -0.01452 0.00000 -0.09428 -0.09476 -1.50774 D25 2.77226 -0.01215 0.00000 -0.07470 -0.07422 2.69805 D26 0.67342 0.00003 0.00000 -0.03459 -0.03457 0.63885 D27 1.58163 -0.00727 0.00000 -0.04442 -0.04491 1.53671 D28 -0.51631 -0.00490 0.00000 -0.02484 -0.02437 -0.54069 D29 -2.61516 0.00728 0.00000 0.01526 0.01527 -2.59988 Item Value Threshold Converged? Maximum Force 0.056237 0.000450 NO RMS Force 0.012946 0.000300 NO Maximum Displacement 0.923623 0.001800 NO RMS Displacement 0.247993 0.001200 NO Predicted change in Energy=-2.262957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676842 -1.172575 -0.341645 2 6 0 -1.579350 -0.017157 0.281996 3 6 0 -0.769123 1.156421 -0.212113 4 1 0 -1.191431 2.067993 0.194291 5 1 0 -0.823531 1.218234 -1.292558 6 1 0 -2.026420 0.096222 1.254064 7 1 0 -1.265199 -1.328016 -1.318021 8 1 0 -2.190939 -2.010512 0.091447 9 6 0 1.676850 -1.172498 0.341632 10 6 0 1.579395 -0.017056 -0.281993 11 6 0 0.769099 1.156471 0.212115 12 1 0 1.191367 2.068071 -0.194271 13 1 0 0.823471 1.218280 1.292562 14 1 0 2.026511 0.096378 -1.254026 15 1 0 1.265653 -1.327861 1.318095 16 1 0 2.190977 -2.010395 -0.091504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316594 0.000000 3 C 2.502989 1.509271 0.000000 4 H 3.320261 2.122741 1.083731 0.000000 5 H 2.710783 2.139316 1.083578 1.751617 0.000000 6 H 2.068414 1.075938 2.203292 2.389185 3.031689 7 H 1.070944 2.092150 2.764336 3.718254 2.584397 8 H 1.074246 2.093756 3.484706 4.200453 3.769626 9 C 3.422590 3.455605 3.422468 4.330073 3.825975 10 C 3.455700 3.208700 2.626304 3.500251 2.884656 11 C 3.422533 2.626309 1.595649 2.162144 2.191877 12 H 4.330141 3.500268 2.162162 2.414271 2.447094 13 H 3.826014 2.884632 2.191856 2.447048 3.065202 14 H 4.019640 3.921031 3.166204 4.042282 3.063134 15 H 3.381882 3.299316 3.557177 4.339588 4.202714 16 H 3.965418 4.281106 4.336527 5.306187 4.577537 6 7 8 9 10 6 H 0.000000 7 H 3.037027 0.000000 8 H 2.411861 1.819174 0.000000 9 C 4.019502 3.381462 3.965433 0.000000 10 C 3.920996 3.299043 4.281209 1.316606 0.000000 11 C 3.166182 3.557015 4.336608 2.502975 1.509268 12 H 4.042278 4.339462 5.306267 3.320267 2.122738 13 H 3.063066 4.202536 4.577603 2.710783 2.139322 14 H 4.766211 3.587248 4.902670 2.068437 1.075932 15 H 3.587458 3.654356 3.730778 1.070841 2.092110 16 H 4.902533 3.730300 4.385734 1.074246 2.093733 11 12 13 14 15 11 C 0.000000 12 H 1.083731 0.000000 13 H 1.083579 1.751617 0.000000 14 H 2.203283 2.389168 3.031680 0.000000 15 H 2.764356 3.718215 2.584379 3.036967 0.000000 16 H 3.484676 4.200437 3.769623 2.411846 1.819079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688156 -1.165764 -0.280832 2 6 0 -1.568144 -0.010349 0.338874 3 6 0 -0.776248 1.163193 -0.184192 4 1 0 -1.183557 2.074785 0.237201 5 1 0 -0.869654 1.225005 -1.261965 6 1 0 -1.979796 0.103053 1.326460 7 1 0 -1.312065 -1.321226 -1.271442 8 1 0 -2.186306 -2.003678 0.170555 9 6 0 1.688034 -1.165832 0.280829 10 6 0 1.568162 -0.010387 -0.338873 11 6 0 0.776297 1.163177 0.184183 12 1 0 1.183646 2.074757 -0.237198 13 1 0 0.869674 1.224987 1.261960 14 1 0 1.979870 0.103024 -1.326426 15 1 0 1.312378 -1.321174 1.271512 16 1 0 2.186140 -2.003753 -0.170596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8561708 2.7634954 1.9767652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1692287268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685350379 A.U. after 12 cycles Convg = 0.6267D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005508228 0.000899772 -0.000748656 2 6 0.011506833 -0.003620016 0.005826170 3 6 0.007471491 0.000517051 -0.003237269 4 1 0.000069966 0.001894966 -0.002078064 5 1 0.000754190 -0.000381498 -0.000610765 6 1 0.000368369 0.000030779 0.000564991 7 1 0.003289506 -0.000602113 -0.000777253 8 1 -0.001801937 0.001261868 -0.000539859 9 6 0.005584717 0.000928990 0.000681973 10 6 -0.011521721 -0.003631995 -0.005812861 11 6 -0.007463712 0.000522381 0.003240099 12 1 -0.000072713 0.001895918 0.002078159 13 1 -0.000752394 -0.000381560 0.000611545 14 1 -0.000377163 0.000023700 -0.000574087 15 1 -0.003346858 -0.000616669 0.000837114 16 1 0.001799654 0.001258427 0.000538762 ------------------------------------------------------------------- Cartesian Forces: Max 0.011521721 RMS 0.003564029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015143375 RMS 0.002847434 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= 4.17D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00233 0.00708 0.00794 0.01751 0.01845 Eigenvalues --- 0.03169 0.03186 0.03188 0.03195 0.03825 Eigenvalues --- 0.04314 0.05449 0.05762 0.09687 0.09712 Eigenvalues --- 0.13102 0.13114 0.15955 0.15956 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.21936 0.22012 Eigenvalues --- 0.22059 0.24587 0.31807 0.31924 0.35527 Eigenvalues --- 0.35536 0.35566 0.35569 0.36497 0.36499 Eigenvalues --- 0.36720 0.36722 0.37031 0.37097 0.54800 Eigenvalues --- 0.62678 0.626901000.000001000.000001000.00000 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=-3.25178541D-03. Quartic linear search produced a step of -0.12573. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.03864776 RMS(Int)= 0.00071562 Iteration 2 RMS(Cart)= 0.00174615 RMS(Int)= 0.00015355 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00015355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48800 -0.00009 0.00010 -0.00016 -0.00007 2.48794 R2 2.02379 0.00206 0.00006 0.00344 0.00349 2.02729 R3 2.03003 -0.00034 -0.00005 -0.00055 -0.00059 2.02944 R4 2.85211 -0.00122 -0.00117 -0.00161 -0.00277 2.84934 R5 2.03323 0.00036 -0.00002 0.00063 0.00061 2.03384 R6 2.04795 0.00079 0.00002 0.00137 0.00139 2.04935 R7 2.04767 0.00055 -0.00001 0.00097 0.00096 2.04863 R8 3.01534 -0.01514 -0.00384 -0.03486 -0.03871 2.97663 R9 2.48802 -0.00010 0.00010 -0.00018 -0.00008 2.48795 R10 2.02360 0.00214 0.00003 0.00358 0.00362 2.02721 R11 2.03003 -0.00034 -0.00005 -0.00054 -0.00059 2.02944 R12 2.85210 -0.00122 -0.00117 -0.00160 -0.00277 2.84934 R13 2.03322 0.00036 -0.00002 0.00064 0.00062 2.03384 R14 2.04796 0.00079 0.00002 0.00137 0.00139 2.04935 R15 2.04767 0.00055 -0.00001 0.00097 0.00097 2.04863 A1 2.13030 -0.00027 -0.00026 -0.00086 -0.00113 2.12917 A2 2.12822 -0.00051 0.00031 -0.00208 -0.00179 2.12644 A3 2.02449 0.00078 -0.00003 0.00309 0.00304 2.02754 A4 2.17374 0.00094 -0.00364 0.00597 0.00188 2.17562 A5 2.08249 -0.00024 0.00125 0.00061 0.00141 2.08390 A6 2.02295 -0.00050 0.00172 -0.00118 0.00010 2.02304 A7 1.89874 0.00308 0.00536 0.00705 0.01218 1.91092 A8 1.92180 0.00316 0.00151 0.00841 0.01012 1.93192 A9 2.01584 -0.00878 -0.01350 -0.01775 -0.03121 1.98463 A10 1.88217 -0.00156 0.00054 -0.00029 0.00026 1.88244 A11 1.85035 0.00177 0.00614 -0.00146 0.00459 1.85494 A12 1.88967 0.00257 0.00050 0.00453 0.00526 1.89493 A13 2.13036 -0.00028 -0.00025 -0.00089 -0.00115 2.12921 A14 2.12816 -0.00050 0.00031 -0.00206 -0.00176 2.12640 A15 2.02448 0.00079 -0.00003 0.00310 0.00306 2.02753 A16 2.17370 0.00095 -0.00364 0.00599 0.00190 2.17560 A17 2.08252 -0.00025 0.00125 0.00058 0.00139 2.08391 A18 2.02295 -0.00050 0.00172 -0.00118 0.00010 2.02305 A19 2.01584 -0.00879 -0.01351 -0.01776 -0.03121 1.98462 A20 1.85037 0.00177 0.00614 -0.00147 0.00458 1.85495 A21 1.88964 0.00257 0.00050 0.00454 0.00527 1.89491 A22 1.89873 0.00308 0.00535 0.00706 0.01219 1.91093 A23 1.92181 0.00316 0.00151 0.00840 0.01012 1.93193 A24 1.88217 -0.00156 0.00054 -0.00029 0.00026 1.88244 D1 -0.12147 0.00353 -0.00272 0.07521 0.07250 -0.04896 D2 3.12032 0.00108 0.00373 0.00810 0.01182 3.13214 D3 3.04096 0.00308 -0.00447 0.06647 0.06201 3.10298 D4 -0.00043 0.00063 0.00198 -0.00064 0.00133 0.00090 D5 2.69797 -0.00112 0.00934 -0.06591 -0.05656 2.64141 D6 0.63879 -0.00290 0.00435 -0.07464 -0.07034 0.56844 D7 -1.50784 -0.00232 0.01192 -0.07422 -0.06224 -1.57008 D8 -0.54073 0.00126 0.00307 -0.00080 0.00228 -0.53845 D9 -2.59992 -0.00051 -0.00192 -0.00952 -0.01150 -2.61142 D10 1.53664 0.00006 0.00565 -0.00910 -0.00340 1.53324 D11 1.06525 0.00078 -0.00852 0.06670 0.05800 1.12324 D12 -3.11405 0.00057 -0.00604 0.06367 0.05760 -3.05645 D13 -1.09828 0.00088 -0.00192 0.06476 0.06277 -1.03551 D14 -3.11406 0.00057 -0.00604 0.06367 0.05760 -3.05646 D15 -1.01018 0.00035 -0.00357 0.06064 0.05721 -0.95297 D16 1.00560 0.00066 0.00056 0.06172 0.06238 1.06798 D17 -1.09829 0.00087 -0.00192 0.06476 0.06277 -1.03551 D18 1.00560 0.00066 0.00056 0.06173 0.06238 1.06798 D19 3.02138 0.00097 0.00468 0.06281 0.06755 3.08892 D20 -0.12206 0.00356 -0.00275 0.07565 0.07291 -0.04915 D21 3.11976 0.00111 0.00370 0.00856 0.01224 3.13200 D22 3.04092 0.00308 -0.00446 0.06642 0.06197 3.10289 D23 -0.00044 0.00063 0.00198 -0.00068 0.00129 0.00085 D24 -1.50774 -0.00232 0.01191 -0.07422 -0.06225 -1.56999 D25 2.69805 -0.00112 0.00933 -0.06590 -0.05655 2.64149 D26 0.63885 -0.00290 0.00435 -0.07463 -0.07034 0.56851 D27 1.53671 0.00006 0.00565 -0.00911 -0.00342 1.53329 D28 -0.54069 0.00126 0.00306 -0.00080 0.00227 -0.53841 D29 -2.59988 -0.00051 -0.00192 -0.00953 -0.01151 -2.61139 Item Value Threshold Converged? Maximum Force 0.015143 0.000450 NO RMS Force 0.002847 0.000300 NO Maximum Displacement 0.108059 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-2.550692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673741 -1.171990 -0.320059 2 6 0 -1.547989 -0.014814 0.295130 3 6 0 -0.753107 1.153679 -0.230473 4 1 0 -1.183578 2.078692 0.137109 5 1 0 -0.782643 1.180730 -1.313822 6 1 0 -2.006011 0.123525 1.259194 7 1 0 -1.241824 -1.352407 -1.285349 8 1 0 -2.223302 -1.986859 0.112723 9 6 0 1.673833 -1.171878 0.320070 10 6 0 1.548076 -0.014690 -0.295108 11 6 0 0.753104 1.153749 0.230480 12 1 0 1.183500 2.078796 -0.137107 13 1 0 0.782619 1.180817 1.313829 14 1 0 2.006122 0.123684 -1.259151 15 1 0 1.242027 -1.352312 1.285363 16 1 0 2.223402 -1.986722 -0.112757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316559 0.000000 3 C 2.502864 1.507803 0.000000 4 H 3.319066 2.130853 1.084468 0.000000 5 H 2.704979 2.145648 1.084089 1.752793 0.000000 6 H 2.069494 1.076263 2.202293 2.399614 3.038869 7 H 1.072794 2.093038 2.762621 3.714731 2.574577 8 H 1.073932 2.092435 3.484571 4.196467 3.760871 9 C 3.408228 3.423384 3.406076 4.331799 3.773413 10 C 3.423458 3.151824 2.581610 3.468572 2.810527 11 C 3.406131 2.581617 1.575167 2.148249 2.178099 12 H 4.331847 3.468581 2.148256 2.382908 2.461077 13 H 3.773460 2.810518 2.178087 2.461053 3.058529 14 H 4.012737 3.881582 3.119682 3.993218 2.982876 15 H 3.333406 3.248638 3.543771 4.355897 4.155882 16 H 3.986788 4.275299 4.328462 5.310135 4.528975 6 7 8 9 10 6 H 0.000000 7 H 3.039253 0.000000 8 H 2.411501 1.822205 0.000000 9 C 4.012640 3.333320 3.986834 0.000000 10 C 3.881558 3.248632 4.275402 1.316565 0.000000 11 C 3.119668 3.543768 4.328542 2.502860 1.507804 12 H 3.993209 4.355894 5.310203 3.319084 2.130860 13 H 2.982836 4.155878 4.529061 2.704995 2.145656 14 H 4.737011 3.567729 4.921835 2.069501 1.076259 15 H 3.567707 3.574643 3.712982 1.072755 2.093032 16 H 4.921720 3.712831 4.452416 1.073934 2.092421 11 12 13 14 15 11 C 0.000000 12 H 1.084469 0.000000 13 H 1.084090 1.752794 0.000000 14 H 2.202292 2.399616 3.038868 0.000000 15 H 2.762637 3.714747 2.574609 3.039236 0.000000 16 H 3.484558 4.196478 3.760892 2.411481 1.822172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682544 -1.165206 -0.270582 2 6 0 -1.538646 -0.008037 0.340631 3 6 0 -0.759539 1.160411 -0.208179 4 1 0 -1.178934 2.085449 0.171932 5 1 0 -0.820997 1.187464 -1.290186 6 1 0 -1.968041 0.130328 1.317778 7 1 0 -1.279282 -1.345648 -1.248185 8 1 0 -2.219154 -1.980044 0.178214 9 6 0 1.682446 -1.165283 0.270584 10 6 0 1.538673 -0.008088 -0.340621 11 6 0 0.759606 1.160396 0.208172 12 1 0 1.179031 2.085419 -0.171944 13 1 0 0.821047 1.187463 1.290180 14 1 0 1.968109 0.130260 -1.317748 15 1 0 1.279273 -1.345693 1.248187 16 1 0 2.218970 -1.980158 -0.178254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8690445 2.8155095 2.0062253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1236448607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687825577 A.U. after 11 cycles Convg = 0.2672D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003274223 0.000876623 -0.000629181 2 6 0.002766051 -0.001076969 0.001635224 3 6 0.005287683 0.000554889 -0.001047005 4 1 -0.001763713 0.000423731 -0.001834611 5 1 -0.000032026 -0.000953260 -0.000007978 6 1 0.000913046 -0.000154115 0.000607578 7 1 0.000991984 -0.000062526 -0.000087992 8 1 -0.000301233 0.000392363 0.000040898 9 6 0.003297706 0.000885812 0.000598436 10 6 -0.002772992 -0.001082469 -0.001627074 11 6 -0.005285052 0.000556210 0.001048663 12 1 0.001762891 0.000423599 0.001834444 13 1 0.000033523 -0.000953615 0.000007549 14 1 -0.000914972 -0.000156048 -0.000610902 15 1 -0.001010942 -0.000066759 0.000110286 16 1 0.000302269 0.000392535 -0.000038336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287683 RMS 0.001618372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003999563 RMS 0.000917526 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.70D-01 RLast= 2.84D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00708 0.00756 0.01740 0.02246 Eigenvalues --- 0.03111 0.03186 0.03187 0.03424 0.03997 Eigenvalues --- 0.04626 0.05490 0.05892 0.09402 0.10151 Eigenvalues --- 0.12920 0.13202 0.15942 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.21553 0.22002 Eigenvalues --- 0.22020 0.24584 0.31779 0.31924 0.35515 Eigenvalues --- 0.35536 0.35569 0.35582 0.36496 0.36499 Eigenvalues --- 0.36719 0.36722 0.37061 0.37099 0.47679 Eigenvalues --- 0.62679 0.627111000.000001000.000001000.00000 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=-1.94272619D-03. Quartic linear search produced a step of 0.65168. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.08589146 RMS(Int)= 0.00316728 Iteration 2 RMS(Cart)= 0.00767214 RMS(Int)= 0.00014834 Iteration 3 RMS(Cart)= 0.00002481 RMS(Int)= 0.00014800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48794 -0.00050 -0.00004 -0.00091 -0.00095 2.48699 R2 2.02729 0.00049 0.00228 -0.00034 0.00193 2.02922 R3 2.02944 -0.00013 -0.00039 -0.00019 -0.00057 2.02886 R4 2.84934 -0.00001 -0.00181 -0.00056 -0.00237 2.84696 R5 2.03384 0.00014 0.00040 0.00009 0.00049 2.03433 R6 2.04935 0.00044 0.00091 0.00088 0.00179 2.05114 R7 2.04863 -0.00001 0.00063 -0.00072 -0.00009 2.04854 R8 2.97663 -0.00400 -0.02522 -0.00462 -0.02985 2.94679 R9 2.48795 -0.00050 -0.00005 -0.00091 -0.00096 2.48699 R10 2.02721 0.00052 0.00236 -0.00036 0.00200 2.02921 R11 2.02944 -0.00013 -0.00038 -0.00019 -0.00058 2.02886 R12 2.84934 -0.00001 -0.00180 -0.00057 -0.00237 2.84697 R13 2.03384 0.00014 0.00040 0.00009 0.00049 2.03433 R14 2.04935 0.00044 0.00091 0.00088 0.00179 2.05114 R15 2.04863 -0.00002 0.00063 -0.00072 -0.00009 2.04854 A1 2.12917 -0.00020 -0.00074 -0.00152 -0.00234 2.12683 A2 2.12644 -0.00022 -0.00116 0.00001 -0.00123 2.12520 A3 2.02754 0.00042 0.00198 0.00165 0.00355 2.03108 A4 2.17562 0.00112 0.00123 -0.00122 -0.00035 2.17526 A5 2.08390 -0.00031 0.00092 0.00157 0.00213 2.08603 A6 2.02304 -0.00078 0.00006 -0.00103 -0.00133 2.02171 A7 1.91092 -0.00074 0.00794 -0.01010 -0.00193 1.90899 A8 1.93192 0.00033 0.00660 -0.00276 0.00382 1.93574 A9 1.98463 -0.00103 -0.02034 -0.01406 -0.03432 1.95031 A10 1.88244 -0.00059 0.00017 -0.00369 -0.00384 1.87860 A11 1.85494 0.00119 0.00299 0.02344 0.02634 1.88129 A12 1.89493 0.00088 0.00343 0.00855 0.01180 1.90674 A13 2.12921 -0.00020 -0.00075 -0.00154 -0.00237 2.12683 A14 2.12640 -0.00022 -0.00115 0.00003 -0.00120 2.12520 A15 2.02753 0.00042 0.00199 0.00164 0.00355 2.03108 A16 2.17560 0.00112 0.00124 -0.00121 -0.00033 2.17527 A17 2.08391 -0.00032 0.00090 0.00157 0.00211 2.08603 A18 2.02305 -0.00078 0.00007 -0.00104 -0.00134 2.02171 A19 1.98462 -0.00103 -0.02034 -0.01405 -0.03432 1.95031 A20 1.85495 0.00119 0.00298 0.02343 0.02633 1.88128 A21 1.89491 0.00088 0.00344 0.00857 0.01183 1.90674 A22 1.91093 -0.00074 0.00795 -0.01011 -0.00194 1.90899 A23 1.93193 0.00033 0.00660 -0.00276 0.00382 1.93575 A24 1.88244 -0.00059 0.00017 -0.00369 -0.00384 1.87860 D1 -0.04896 0.00114 0.04725 -0.00930 0.03797 -0.01100 D2 3.13214 0.00026 0.00770 0.01216 0.01984 -3.13120 D3 3.10298 0.00075 0.04041 -0.02562 0.01481 3.11779 D4 0.00090 -0.00013 0.00087 -0.00416 -0.00331 -0.00242 D5 2.64141 -0.00191 -0.03686 -0.07277 -0.10965 2.53176 D6 0.56844 -0.00092 -0.04584 -0.06022 -0.10604 0.46240 D7 -1.57008 -0.00157 -0.04056 -0.05912 -0.09965 -1.66973 D8 -0.53845 -0.00105 0.00149 -0.09350 -0.09206 -0.63051 D9 -2.61142 -0.00006 -0.00750 -0.08095 -0.08844 -2.69987 D10 1.53324 -0.00071 -0.00222 -0.07985 -0.08206 1.45118 D11 1.12324 0.00141 0.03780 0.10808 0.14601 1.26926 D12 -3.05645 0.00069 0.03754 0.10306 0.14051 -2.91594 D13 -1.03551 0.00104 0.04091 0.11500 0.15607 -0.87944 D14 -3.05646 0.00069 0.03754 0.10308 0.14053 -2.91593 D15 -0.95297 -0.00003 0.03728 0.09806 0.13502 -0.81795 D16 1.06798 0.00032 0.04065 0.11000 0.15058 1.21855 D17 -1.03551 0.00104 0.04091 0.11501 0.15608 -0.87943 D18 1.06798 0.00032 0.04065 0.11000 0.15057 1.21855 D19 3.08892 0.00068 0.04402 0.12193 0.16613 -3.02813 D20 -0.04915 0.00114 0.04752 -0.00941 0.03812 -0.01103 D21 3.13200 0.00027 0.00798 0.01196 0.01992 -3.13126 D22 3.10289 0.00075 0.04038 -0.02545 0.01495 3.11784 D23 0.00085 -0.00012 0.00084 -0.00408 -0.00325 -0.00240 D24 -1.56999 -0.00157 -0.04057 -0.05920 -0.09974 -1.66973 D25 2.64149 -0.00191 -0.03685 -0.07284 -0.10972 2.53178 D26 0.56851 -0.00092 -0.04584 -0.06029 -0.10610 0.46241 D27 1.53329 -0.00071 -0.00223 -0.07985 -0.08207 1.45122 D28 -0.53841 -0.00105 0.00148 -0.09349 -0.09205 -0.63046 D29 -2.61139 -0.00006 -0.00750 -0.08093 -0.08843 -2.69983 Item Value Threshold Converged? Maximum Force 0.004000 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.283421 0.001800 NO RMS Displacement 0.088611 0.001200 NO Predicted change in Energy=-1.686020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726277 -1.158717 -0.284853 2 6 0 -1.545833 0.007699 0.297314 3 6 0 -0.728305 1.134608 -0.278372 4 1 0 -1.184839 2.082875 -0.012870 5 1 0 -0.697288 1.076574 -1.360414 6 1 0 -1.985774 0.192632 1.262274 7 1 0 -1.297046 -1.386706 -1.242384 8 1 0 -2.301511 -1.938325 0.177744 9 6 0 1.726397 -1.158618 0.284852 10 6 0 1.545880 0.007792 -0.297307 11 6 0 0.728289 1.134653 0.278385 12 1 0 1.184759 2.082948 0.012873 13 1 0 0.697285 1.076625 1.360428 14 1 0 1.985829 0.192765 -1.262254 15 1 0 1.297212 -1.386631 1.242390 16 1 0 2.301712 -1.938172 -0.177735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316056 0.000000 3 C 2.501066 1.506549 0.000000 4 H 3.297734 2.129057 1.085415 0.000000 5 H 2.685549 2.147227 1.084041 1.751063 0.000000 6 H 2.070528 1.076520 2.200485 2.416714 3.052874 7 H 1.073818 2.092111 2.758589 3.682701 2.537989 8 H 1.073628 2.091017 3.482231 4.177719 3.745540 9 C 3.499360 3.473894 3.406122 4.367060 3.684730 10 C 3.473890 3.148374 2.538107 3.441468 2.702646 11 C 3.406124 2.538113 1.559373 2.154997 2.172856 12 H 4.367055 3.441467 2.154991 2.369738 2.537875 13 H 3.684747 2.702664 2.172862 2.537888 3.057419 14 H 4.069589 3.865118 3.036711 3.897001 2.826636 15 H 3.394982 3.304577 3.573804 4.446766 4.101219 16 H 4.104111 4.337705 4.316608 5.324663 4.413777 6 7 8 9 10 6 H 0.000000 7 H 3.040060 0.000000 8 H 2.411819 1.824828 0.000000 9 C 4.069575 3.394950 4.104078 0.000000 10 C 3.865104 3.304546 4.337679 1.316057 0.000000 11 C 3.036705 3.573790 4.316597 2.501071 1.506550 12 H 3.896996 4.446744 5.324650 3.297741 2.129059 13 H 2.826638 4.101218 4.413779 2.685563 2.147231 14 H 4.706046 3.643130 4.999642 2.070526 1.076520 15 H 3.643139 3.592253 3.793236 1.073811 2.092108 16 H 4.999648 3.793238 4.616928 1.073628 2.091018 11 12 13 14 15 11 C 0.000000 12 H 1.085414 0.000000 13 H 1.084041 1.751062 0.000000 14 H 2.200484 2.416703 3.052870 0.000000 15 H 2.758597 3.682708 2.538007 3.040054 0.000000 16 H 3.482235 4.177717 3.745548 2.411816 1.824821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733065 -1.155605 -0.240561 2 6 0 -1.537741 0.010807 0.336792 3 6 0 -0.735188 1.137691 -0.259640 4 1 0 -1.184748 2.085972 0.017462 5 1 0 -0.731887 1.079654 -1.342121 6 1 0 -1.952826 0.195755 1.312699 7 1 0 -1.328497 -1.383608 -1.208767 8 1 0 -2.296288 -1.935195 0.236615 9 6 0 1.733064 -1.155604 0.240557 10 6 0 1.537734 0.010810 -0.336792 11 6 0 0.735183 1.137697 0.259641 12 1 0 1.184732 2.085978 -0.017474 13 1 0 0.731892 1.079672 1.342123 14 1 0 1.952839 0.195769 -1.312688 15 1 0 1.328529 -1.383602 1.208771 16 1 0 2.296325 -1.935175 -0.236605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9739091 2.7543948 1.9950325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2998993706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689598416 A.U. after 11 cycles Convg = 0.4508D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818143 -0.000247536 0.000166387 2 6 -0.001334324 -0.000902687 -0.001289471 3 6 0.000352704 0.001854979 0.000906383 4 1 -0.000894023 -0.000033467 -0.000942713 5 1 0.000108139 -0.000933252 0.000187331 6 1 0.000875407 0.000059476 0.000405749 7 1 -0.000584684 0.000287756 -0.000080198 8 1 -0.000058573 -0.000085222 -0.000040050 9 6 0.000824695 -0.000243252 -0.000168367 10 6 0.001336574 -0.000902439 0.001291227 11 6 -0.000354514 0.001853787 -0.000906988 12 1 0.000894952 -0.000033475 0.000942677 13 1 -0.000108550 -0.000933755 -0.000187478 14 1 -0.000876550 0.000058958 -0.000407024 15 1 0.000580213 0.000285981 0.000083658 16 1 0.000056677 -0.000085853 0.000038877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854979 RMS 0.000747120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003022523 RMS 0.000916733 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 3 4 Trust test= 1.05D+00 RLast= 5.68D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00306 0.00471 0.00708 0.01741 0.02212 Eigenvalues --- 0.03186 0.03187 0.03260 0.03421 0.04173 Eigenvalues --- 0.04862 0.05482 0.05934 0.09152 0.09828 Eigenvalues --- 0.12728 0.13053 0.15911 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16036 0.21269 0.21965 Eigenvalues --- 0.22001 0.24810 0.31801 0.31924 0.35507 Eigenvalues --- 0.35536 0.35569 0.35581 0.36496 0.36499 Eigenvalues --- 0.36719 0.36722 0.37054 0.37098 0.51594 Eigenvalues --- 0.62679 0.627361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.82632784D-04. Quartic linear search produced a step of 0.45135. Iteration 1 RMS(Cart)= 0.07739053 RMS(Int)= 0.00221541 Iteration 2 RMS(Cart)= 0.00325119 RMS(Int)= 0.00010108 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00010104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48699 0.00022 -0.00043 0.00082 0.00039 2.48738 R2 2.02922 -0.00022 0.00087 -0.00039 0.00048 2.02970 R3 2.02886 0.00008 -0.00026 0.00020 -0.00006 2.02880 R4 2.84696 0.00139 -0.00107 0.00393 0.00286 2.84982 R5 2.03433 0.00002 0.00022 0.00007 0.00029 2.03462 R6 2.05114 0.00012 0.00081 0.00047 0.00128 2.05241 R7 2.04854 -0.00013 -0.00004 -0.00033 -0.00037 2.04817 R8 2.94679 0.00244 -0.01347 0.00406 -0.00941 2.93737 R9 2.48699 0.00022 -0.00043 0.00082 0.00039 2.48738 R10 2.02921 -0.00022 0.00090 -0.00040 0.00050 2.02971 R11 2.02886 0.00008 -0.00026 0.00020 -0.00007 2.02880 R12 2.84697 0.00139 -0.00107 0.00392 0.00286 2.84982 R13 2.03433 0.00002 0.00022 0.00007 0.00029 2.03462 R14 2.05114 0.00012 0.00081 0.00047 0.00128 2.05241 R15 2.04854 -0.00013 -0.00004 -0.00033 -0.00038 2.04817 A1 2.12683 -0.00008 -0.00106 -0.00101 -0.00211 2.12472 A2 2.12520 0.00012 -0.00056 0.00154 0.00094 2.12614 A3 2.03108 -0.00003 0.00160 -0.00032 0.00124 2.03232 A4 2.17526 0.00160 -0.00016 0.00397 0.00379 2.17905 A5 2.08603 -0.00037 0.00096 0.00106 0.00200 2.08803 A6 2.02171 -0.00123 -0.00060 -0.00522 -0.00584 2.01587 A7 1.90899 -0.00122 -0.00087 0.00486 0.00425 1.91324 A8 1.93574 -0.00124 0.00173 -0.00847 -0.00679 1.92895 A9 1.95031 0.00302 -0.01549 -0.00516 -0.02063 1.92968 A10 1.87860 0.00031 -0.00173 0.00034 -0.00161 1.87699 A11 1.88129 -0.00053 0.01189 0.00990 0.02173 1.90302 A12 1.90674 -0.00041 0.00533 -0.00073 0.00430 1.91103 A13 2.12683 -0.00008 -0.00107 -0.00100 -0.00212 2.12471 A14 2.12520 0.00012 -0.00054 0.00154 0.00095 2.12615 A15 2.03108 -0.00003 0.00160 -0.00032 0.00123 2.03232 A16 2.17527 0.00160 -0.00015 0.00396 0.00379 2.17906 A17 2.08603 -0.00037 0.00095 0.00107 0.00200 2.08803 A18 2.02171 -0.00123 -0.00060 -0.00522 -0.00585 2.01586 A19 1.95031 0.00302 -0.01549 -0.00515 -0.02062 1.92968 A20 1.88128 -0.00053 0.01188 0.00990 0.02173 1.90301 A21 1.90674 -0.00041 0.00534 -0.00074 0.00430 1.91104 A22 1.90899 -0.00122 -0.00088 0.00485 0.00424 1.91323 A23 1.93575 -0.00124 0.00172 -0.00847 -0.00680 1.92895 A24 1.87860 0.00031 -0.00173 0.00035 -0.00160 1.87699 D1 -0.01100 -0.00045 0.01714 -0.02407 -0.00693 -0.01793 D2 -3.13120 -0.00062 0.00896 -0.01260 -0.00364 -3.13485 D3 3.11779 0.00012 0.00669 -0.00328 0.00341 3.12120 D4 -0.00242 -0.00005 -0.00150 0.00819 0.00669 0.00428 D5 2.53176 -0.00146 -0.04949 -0.07604 -0.12558 2.40618 D6 0.46240 -0.00032 -0.04786 -0.07436 -0.12212 0.34028 D7 -1.66973 -0.00103 -0.04498 -0.06377 -0.10878 -1.77852 D8 -0.63051 -0.00129 -0.04155 -0.08706 -0.12866 -0.75917 D9 -2.69987 -0.00014 -0.03992 -0.08538 -0.12521 -2.82508 D10 1.45118 -0.00086 -0.03704 -0.07479 -0.11187 1.33932 D11 1.26926 0.00035 0.06590 -0.03517 0.03087 1.30013 D12 -2.91594 0.00032 0.06342 -0.02587 0.03747 -2.87847 D13 -0.87944 0.00018 0.07044 -0.02039 0.05020 -0.82924 D14 -2.91593 0.00032 0.06343 -0.02587 0.03747 -2.87846 D15 -0.81795 0.00030 0.06094 -0.01657 0.04407 -0.77388 D16 1.21855 0.00015 0.06796 -0.01109 0.05680 1.27536 D17 -0.87943 0.00018 0.07045 -0.02039 0.05020 -0.82923 D18 1.21855 0.00015 0.06796 -0.01109 0.05680 1.27535 D19 -3.02813 0.00000 0.07498 -0.00561 0.06953 -2.95860 D20 -0.01103 -0.00044 0.01721 -0.02406 -0.00685 -0.01788 D21 -3.13126 -0.00062 0.00899 -0.01250 -0.00351 -3.13477 D22 3.11784 0.00012 0.00675 -0.00343 0.00332 3.12116 D23 -0.00240 -0.00006 -0.00147 0.00813 0.00666 0.00427 D24 -1.66973 -0.00103 -0.04502 -0.06374 -0.10880 -1.77854 D25 2.53178 -0.00146 -0.04952 -0.07603 -0.12560 2.40618 D26 0.46241 -0.00032 -0.04789 -0.07434 -0.12214 0.34027 D27 1.45122 -0.00086 -0.03704 -0.07485 -0.11194 1.33928 D28 -0.63046 -0.00129 -0.04155 -0.08714 -0.12874 -0.75920 D29 -2.69983 -0.00014 -0.03991 -0.08545 -0.12527 -2.82510 Item Value Threshold Converged? Maximum Force 0.003023 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.275567 0.001800 NO RMS Displacement 0.077590 0.001200 NO Predicted change in Energy=-6.751700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794286 -1.136918 -0.317949 2 6 0 -1.534260 0.001126 0.290156 3 6 0 -0.718185 1.125153 -0.297067 4 1 0 -1.193628 2.075937 -0.074456 5 1 0 -0.663499 1.031798 -1.375496 6 1 0 -1.898147 0.165769 1.290009 7 1 0 -1.442870 -1.339229 -1.312539 8 1 0 -2.366628 -1.913005 0.153983 9 6 0 1.794445 -1.136796 0.317961 10 6 0 1.534323 0.001227 -0.290141 11 6 0 0.718171 1.125198 0.297084 12 1 0 1.193551 2.076011 0.074462 13 1 0 0.663504 1.031844 1.375514 14 1 0 1.898164 0.165886 -1.290009 15 1 0 1.443020 -1.339146 1.312544 16 1 0 2.366813 -1.912854 -0.153984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316263 0.000000 3 C 2.505074 1.508061 0.000000 4 H 3.277577 2.133966 1.086090 0.000000 5 H 2.664660 2.143573 1.083843 1.750420 0.000000 6 H 2.072030 1.076674 2.198076 2.450888 3.062561 7 H 1.074073 2.091300 2.762161 3.641199 2.496628 8 H 1.073595 2.091715 3.485859 4.164104 3.729855 9 C 3.644636 3.517943 3.436275 4.405023 3.689456 10 C 3.517923 3.122971 2.517349 3.434044 2.659040 11 C 3.436259 2.517347 1.554392 2.167238 2.171465 12 H 4.405005 3.434039 2.167233 2.391820 2.577090 13 H 3.689455 2.659050 2.171473 2.577107 3.054340 14 H 4.034400 3.782275 2.958278 3.832107 2.705408 15 H 3.630366 3.421375 3.651633 4.531939 4.157446 16 H 4.236001 4.367946 4.332109 5.347291 4.398393 6 7 8 9 10 6 H 0.000000 7 H 3.040650 0.000000 8 H 2.414814 1.825715 0.000000 9 C 4.034450 3.630388 4.236026 0.000000 10 C 3.782301 3.421374 4.367945 1.316263 0.000000 11 C 2.958298 3.651628 4.332106 2.505079 1.508061 12 H 3.832124 4.531926 5.347284 3.277574 2.133961 13 H 2.705449 4.157454 4.398405 2.664666 2.143573 14 H 4.590040 3.664477 4.959370 2.072029 1.076675 15 H 3.664515 3.901208 4.023058 1.074077 2.091300 16 H 4.959402 4.023056 4.743448 1.073594 2.091718 11 12 13 14 15 11 C 0.000000 12 H 1.086090 0.000000 13 H 1.083842 1.750420 0.000000 14 H 2.198074 2.450885 3.062561 0.000000 15 H 2.762165 3.641205 2.496638 3.040651 0.000000 16 H 3.485864 4.164105 3.729862 2.414817 1.825717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807845 -1.135060 0.229111 2 6 0 1.518125 0.002977 -0.365432 3 6 0 0.731956 1.126979 0.261310 4 1 0 1.195820 2.077777 0.015535 5 1 0 0.730503 1.033620 1.341124 6 1 0 1.832275 0.167633 -1.382007 7 1 0 1.505892 -1.337384 1.239815 8 1 0 2.356249 -1.911129 -0.270465 9 6 0 -1.807871 -1.135043 -0.229114 10 6 0 -1.518121 0.002987 0.365430 11 6 0 -0.731943 1.126983 -0.261311 12 1 0 -1.195798 2.077781 -0.015522 13 1 0 -0.730502 1.033633 -1.341125 14 1 0 -1.832235 0.167632 1.382019 15 1 0 -1.505897 -1.337380 -1.239813 16 1 0 -2.356255 -1.911119 0.270471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0485241 2.6609733 1.9711990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8368925256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690380419 A.U. after 12 cycles Convg = 0.9129D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812206 0.001113430 0.000215242 2 6 -0.002306478 -0.000407725 -0.001770242 3 6 -0.001885337 0.000258331 0.001136738 4 1 -0.000008560 -0.000395663 0.000180428 5 1 0.000306695 -0.000336839 -0.000138919 6 1 0.000513846 -0.000020661 0.000276768 7 1 -0.000247966 -0.000067106 0.000074657 8 1 0.000278195 -0.000144847 -0.000000591 9 6 0.000804536 0.001111555 -0.000212727 10 6 0.002305767 -0.000408488 0.001767687 11 6 0.001886987 0.000259597 -0.001137047 12 1 0.000008937 -0.000395114 -0.000179713 13 1 -0.000307543 -0.000336783 0.000139179 14 1 -0.000512365 -0.000019924 -0.000275641 15 1 0.000251790 -0.000065495 -0.000076297 16 1 -0.000276298 -0.000144267 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306478 RMS 0.000826496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005482165 RMS 0.001282409 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 4 5 Trust test= 1.16D+00 RLast= 4.46D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00319 0.00345 0.00708 0.01746 0.02264 Eigenvalues --- 0.03186 0.03186 0.03331 0.03451 0.04289 Eigenvalues --- 0.04872 0.05455 0.05990 0.09016 0.09748 Eigenvalues --- 0.12607 0.12953 0.15905 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16016 0.21531 0.21931 Eigenvalues --- 0.22001 0.24797 0.31924 0.32031 0.35509 Eigenvalues --- 0.35536 0.35569 0.35619 0.36498 0.36500 Eigenvalues --- 0.36722 0.36727 0.37077 0.37102 0.49151 Eigenvalues --- 0.62679 0.630421000.000001000.000001000.00000 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=-4.10208400D-04. Quartic linear search produced a step of 0.47994. Iteration 1 RMS(Cart)= 0.06923847 RMS(Int)= 0.00164991 Iteration 2 RMS(Cart)= 0.00224382 RMS(Int)= 0.00003219 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00003213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48738 -0.00076 0.00019 -0.00176 -0.00158 2.48580 R2 2.02970 -0.00014 0.00023 0.00034 0.00058 2.03028 R3 2.02880 -0.00004 -0.00003 -0.00039 -0.00042 2.02838 R4 2.84982 0.00057 0.00137 -0.00026 0.00111 2.85094 R5 2.03462 0.00008 0.00014 0.00042 0.00056 2.03517 R6 2.05241 -0.00031 0.00061 -0.00099 -0.00037 2.05204 R7 2.04817 0.00018 -0.00018 0.00099 0.00081 2.04898 R8 2.93737 0.00386 -0.00452 0.00737 0.00285 2.94023 R9 2.48738 -0.00076 0.00019 -0.00176 -0.00158 2.48580 R10 2.02971 -0.00014 0.00024 0.00033 0.00057 2.03028 R11 2.02880 -0.00004 -0.00003 -0.00039 -0.00042 2.02837 R12 2.84982 0.00057 0.00137 -0.00026 0.00111 2.85093 R13 2.03462 0.00008 0.00014 0.00042 0.00056 2.03518 R14 2.05241 -0.00031 0.00061 -0.00099 -0.00037 2.05204 R15 2.04817 0.00018 -0.00018 0.00099 0.00081 2.04898 A1 2.12472 0.00016 -0.00101 0.00085 -0.00019 2.12453 A2 2.12614 0.00003 0.00045 0.00021 0.00063 2.12678 A3 2.03232 -0.00019 0.00059 -0.00109 -0.00053 2.03179 A4 2.17905 0.00082 0.00182 -0.00043 0.00135 2.18040 A5 2.08803 -0.00019 0.00096 0.00135 0.00228 2.09031 A6 2.01587 -0.00063 -0.00280 -0.00117 -0.00400 2.01187 A7 1.91324 -0.00186 0.00204 -0.00357 -0.00146 1.91178 A8 1.92895 -0.00155 -0.00326 -0.00130 -0.00459 1.92436 A9 1.92968 0.00548 -0.00990 0.01031 0.00039 1.93008 A10 1.87699 0.00093 -0.00077 0.00248 0.00166 1.87865 A11 1.90302 -0.00190 0.01043 -0.00532 0.00511 1.90812 A12 1.91103 -0.00126 0.00206 -0.00292 -0.00097 1.91006 A13 2.12471 0.00016 -0.00102 0.00086 -0.00018 2.12453 A14 2.12615 0.00003 0.00046 0.00020 0.00063 2.12678 A15 2.03232 -0.00019 0.00059 -0.00110 -0.00053 2.03179 A16 2.17906 0.00082 0.00182 -0.00044 0.00135 2.18041 A17 2.08803 -0.00019 0.00096 0.00135 0.00229 2.09031 A18 2.01586 -0.00063 -0.00281 -0.00117 -0.00400 2.01186 A19 1.92968 0.00548 -0.00990 0.01030 0.00039 1.93007 A20 1.90301 -0.00190 0.01043 -0.00532 0.00511 1.90812 A21 1.91104 -0.00126 0.00206 -0.00293 -0.00097 1.91007 A22 1.91323 -0.00186 0.00204 -0.00355 -0.00145 1.91178 A23 1.92895 -0.00155 -0.00326 -0.00129 -0.00459 1.92436 A24 1.87699 0.00093 -0.00077 0.00248 0.00166 1.87865 D1 -0.01793 -0.00010 -0.00333 0.00233 -0.00101 -0.01894 D2 -3.13485 -0.00017 -0.00175 0.01517 0.01344 -3.12141 D3 3.12120 -0.00021 0.00163 -0.01486 -0.01324 3.10795 D4 0.00428 -0.00029 0.00321 -0.00202 0.00121 0.00548 D5 2.40618 -0.00084 -0.06027 -0.02510 -0.08538 2.32080 D6 0.34028 0.00010 -0.05861 -0.02516 -0.08374 0.25653 D7 -1.77852 -0.00093 -0.05221 -0.02749 -0.07973 -1.85825 D8 -0.75917 -0.00077 -0.06175 -0.03744 -0.09918 -0.85835 D9 -2.82508 0.00017 -0.06009 -0.03749 -0.09754 -2.92262 D10 1.33932 -0.00086 -0.05369 -0.03982 -0.09353 1.24579 D11 1.30013 0.00068 0.01482 -0.00544 0.00941 1.30954 D12 -2.87847 0.00058 0.01798 -0.00683 0.01114 -2.86734 D13 -0.82924 -0.00012 0.02409 -0.00859 0.01554 -0.81370 D14 -2.87846 0.00058 0.01798 -0.00684 0.01113 -2.86733 D15 -0.77388 0.00048 0.02115 -0.00822 0.01286 -0.76102 D16 1.27536 -0.00022 0.02726 -0.00999 0.01726 1.29262 D17 -0.82923 -0.00012 0.02409 -0.00860 0.01553 -0.81370 D18 1.27535 -0.00022 0.02726 -0.00998 0.01726 1.29261 D19 -2.95860 -0.00092 0.03337 -0.01174 0.02166 -2.93693 D20 -0.01788 -0.00010 -0.00329 0.00223 -0.00107 -0.01895 D21 -3.13477 -0.00017 -0.00168 0.01498 0.01331 -3.12147 D22 3.12116 -0.00021 0.00159 -0.01472 -0.01314 3.10802 D23 0.00427 -0.00028 0.00320 -0.00198 0.00124 0.00550 D24 -1.77854 -0.00093 -0.05222 -0.02756 -0.07981 -1.85835 D25 2.40618 -0.00084 -0.06028 -0.02518 -0.08547 2.32070 D26 0.34027 0.00010 -0.05862 -0.02524 -0.08384 0.25644 D27 1.33928 -0.00086 -0.05372 -0.03980 -0.09354 1.24573 D28 -0.75920 -0.00077 -0.06178 -0.03742 -0.09920 -0.85840 D29 -2.82510 0.00017 -0.06012 -0.03748 -0.09756 -2.92267 Item Value Threshold Converged? Maximum Force 0.005482 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.251101 0.001800 NO RMS Displacement 0.069110 0.001200 NO Predicted change in Energy=-2.957145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869311 -1.111919 -0.354960 2 6 0 -1.540421 -0.008128 0.280516 3 6 0 -0.716130 1.112132 -0.303938 4 1 0 -1.195663 2.063525 -0.094029 5 1 0 -0.650900 1.007696 -1.381197 6 1 0 -1.835674 0.125761 1.307531 7 1 0 -1.575649 -1.286267 -1.373613 8 1 0 -2.433512 -1.892093 0.119517 9 6 0 1.869458 -1.111813 0.354961 10 6 0 1.540434 -0.008065 -0.280523 11 6 0 0.716105 1.112154 0.303955 12 1 0 1.195603 2.063567 0.094060 13 1 0 0.650884 1.007696 1.381212 14 1 0 1.835635 0.125835 -1.307552 15 1 0 1.575897 -1.286147 1.373645 16 1 0 2.433731 -1.891935 -0.119516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315429 0.000000 3 C 2.505761 1.508650 0.000000 4 H 3.256583 2.133281 1.085892 0.000000 5 H 2.651501 2.141130 1.084274 1.751669 0.000000 6 H 2.072887 1.076968 2.196165 2.475664 3.067696 7 H 1.074378 2.090699 2.763204 3.605943 2.473355 8 H 1.073370 2.091138 3.486271 4.150275 3.720031 9 C 3.805573 3.584820 3.473520 4.436138 3.722736 10 C 3.584745 3.131522 2.519419 3.436931 2.654279 11 C 3.473478 2.519422 1.555902 2.172177 2.172407 12 H 4.436106 3.436934 2.172177 2.398652 2.588594 13 H 3.722694 2.654288 2.172410 2.588599 3.053776 14 H 4.020708 3.733317 2.914023 3.796847 2.639310 15 H 3.858483 3.541144 3.717447 4.588672 4.220130 16 H 4.379501 4.416178 4.356610 5.368315 4.417538 6 7 8 9 10 6 H 0.000000 7 H 3.041376 0.000000 8 H 2.416718 1.825484 0.000000 9 C 4.020819 3.858389 4.379478 0.000000 10 C 3.733354 3.540991 4.416089 1.315429 0.000000 11 C 2.914054 3.717363 4.356559 2.505764 1.508650 12 H 3.796874 4.588604 5.368275 3.256561 2.133280 13 H 2.639358 4.220045 4.417483 2.651496 2.141129 14 H 4.507458 3.692595 4.932969 2.072888 1.076969 15 H 3.692787 4.180870 4.244452 1.074378 2.090699 16 H 4.933090 4.244375 4.873109 1.073369 2.091140 11 12 13 14 15 11 C 0.000000 12 H 1.085892 0.000000 13 H 1.084273 1.751669 0.000000 14 H 2.196162 2.475675 3.067698 0.000000 15 H 2.763209 3.605905 2.473342 3.041378 0.000000 16 H 3.486275 4.150249 3.720025 2.416722 1.825483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.889779 -1.110677 0.221804 2 6 0 1.516738 -0.006885 -0.388801 3 6 0 0.735852 1.113360 0.252519 4 1 0 1.199320 2.064760 0.009216 5 1 0 0.747005 1.008915 1.331692 6 1 0 1.738587 0.127016 -1.434131 7 1 0 1.668928 -1.285036 1.258679 8 1 0 2.419005 -1.890841 -0.291410 9 6 0 -1.889849 -1.110611 -0.221811 10 6 0 -1.516701 -0.006865 0.388810 11 6 0 -0.735804 1.113369 -0.252517 12 1 0 -1.199261 2.064775 -0.009214 13 1 0 -0.746963 1.008921 -1.331690 14 1 0 -1.738498 0.127024 1.434153 15 1 0 -1.669096 -1.284934 -1.258714 16 1 0 -2.419128 -1.890744 0.291393 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1573653 2.5412632 1.9288329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0242380181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690787042 A.U. after 10 cycles Convg = 0.9693D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007741 0.000067564 0.000028829 2 6 -0.000095031 0.000040794 -0.000646945 3 6 -0.001278435 -0.000493658 0.000732033 4 1 0.000420142 0.000023103 0.000402961 5 1 0.000097225 0.000222232 -0.000034283 6 1 -0.000262230 0.000059566 -0.000139260 7 1 -0.000503111 0.000066092 0.000027062 8 1 -0.000257315 0.000014711 -0.000137964 9 6 0.000011545 0.000070333 -0.000026096 10 6 0.000098080 0.000041915 0.000647299 11 6 0.001277096 -0.000495020 -0.000732579 12 1 -0.000420283 0.000022662 -0.000403182 13 1 -0.000097455 0.000222131 0.000034511 14 1 0.000260970 0.000058728 0.000139190 15 1 0.000501040 0.000065248 -0.000028214 16 1 0.000255503 0.000013601 0.000136638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278435 RMS 0.000391663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003960691 RMS 0.000901283 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 5 6 Trust test= 1.38D+00 RLast= 3.17D-01 DXMaxT set to 9.51D-01 Eigenvalues --- 0.00191 0.00413 0.00708 0.01751 0.02356 Eigenvalues --- 0.03186 0.03187 0.03363 0.03765 0.04291 Eigenvalues --- 0.04852 0.05443 0.06042 0.09029 0.09870 Eigenvalues --- 0.12608 0.13190 0.15944 0.15991 0.15993 Eigenvalues --- 0.16000 0.16000 0.16028 0.21541 0.21935 Eigenvalues --- 0.22002 0.25179 0.31829 0.31924 0.33761 Eigenvalues --- 0.35536 0.35562 0.35569 0.35634 0.36499 Eigenvalues --- 0.36509 0.36722 0.36736 0.37093 0.37194 Eigenvalues --- 0.62679 0.632251000.000001000.000001000.00000 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=-4.39483693D-04. Quartic linear search produced a step of 0.83657. Iteration 1 RMS(Cart)= 0.13082855 RMS(Int)= 0.00631326 Iteration 2 RMS(Cart)= 0.00882285 RMS(Int)= 0.00002907 Iteration 3 RMS(Cart)= 0.00002570 RMS(Int)= 0.00001667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48580 0.00011 -0.00132 0.00021 -0.00110 2.48470 R2 2.03028 -0.00017 0.00048 -0.00022 0.00026 2.03054 R3 2.02838 0.00006 -0.00036 0.00011 -0.00024 2.02813 R4 2.85094 0.00009 0.00093 -0.00088 0.00005 2.85098 R5 2.03517 -0.00005 0.00047 -0.00012 0.00035 2.03552 R6 2.05204 -0.00009 -0.00031 0.00017 -0.00014 2.05190 R7 2.04898 0.00002 0.00068 0.00004 0.00072 2.04970 R8 2.94023 0.00165 0.00239 -0.00122 0.00116 2.94139 R9 2.48580 0.00011 -0.00132 0.00021 -0.00110 2.48470 R10 2.03028 -0.00017 0.00048 -0.00023 0.00025 2.03053 R11 2.02837 0.00006 -0.00035 0.00011 -0.00024 2.02813 R12 2.85093 0.00009 0.00093 -0.00088 0.00005 2.85098 R13 2.03518 -0.00005 0.00047 -0.00012 0.00035 2.03552 R14 2.05204 -0.00009 -0.00031 0.00017 -0.00014 2.05190 R15 2.04898 0.00002 0.00068 0.00004 0.00072 2.04970 A1 2.12453 0.00017 -0.00016 0.00080 0.00060 2.12513 A2 2.12678 0.00002 0.00053 0.00049 0.00098 2.12775 A3 2.03179 -0.00018 -0.00044 -0.00101 -0.00149 2.03030 A4 2.18040 0.00050 0.00113 0.00064 0.00174 2.18214 A5 2.09031 -0.00031 0.00191 0.00002 0.00189 2.09221 A6 2.01187 -0.00018 -0.00335 0.00001 -0.00337 2.00850 A7 1.91178 -0.00095 -0.00122 0.00034 -0.00089 1.91089 A8 1.92436 -0.00112 -0.00384 -0.00267 -0.00652 1.91784 A9 1.93008 0.00396 0.00033 0.00700 0.00733 1.93741 A10 1.87865 0.00063 0.00139 -0.00044 0.00094 1.87959 A11 1.90812 -0.00187 0.00427 -0.00532 -0.00105 1.90707 A12 1.91006 -0.00077 -0.00081 0.00083 0.00003 1.91009 A13 2.12453 0.00017 -0.00015 0.00079 0.00060 2.12513 A14 2.12678 0.00002 0.00053 0.00049 0.00097 2.12776 A15 2.03179 -0.00018 -0.00044 -0.00101 -0.00149 2.03030 A16 2.18041 0.00050 0.00113 0.00064 0.00174 2.18215 A17 2.09031 -0.00031 0.00191 0.00002 0.00189 2.09221 A18 2.01186 -0.00018 -0.00334 0.00001 -0.00337 2.00850 A19 1.93007 0.00396 0.00033 0.00701 0.00734 1.93741 A20 1.90812 -0.00187 0.00428 -0.00533 -0.00106 1.90707 A21 1.91007 -0.00077 -0.00082 0.00083 0.00003 1.91010 A22 1.91178 -0.00096 -0.00121 0.00033 -0.00090 1.91088 A23 1.92436 -0.00112 -0.00384 -0.00267 -0.00652 1.91784 A24 1.87865 0.00064 0.00138 -0.00043 0.00094 1.87959 D1 -0.01894 -0.00013 -0.00085 -0.00100 -0.00185 -0.02079 D2 -3.12141 -0.00064 0.01124 -0.02297 -0.01172 -3.13313 D3 3.10795 0.00049 -0.01108 0.02253 0.01145 3.11940 D4 0.00548 -0.00002 0.00101 0.00056 0.00157 0.00706 D5 2.32080 -0.00055 -0.07143 -0.06125 -0.13268 2.18812 D6 0.25653 -0.00008 -0.07006 -0.05932 -0.12939 0.12714 D7 -1.85825 -0.00098 -0.06670 -0.06321 -0.12991 -1.98816 D8 -0.85835 -0.00007 -0.08297 -0.04016 -0.12313 -0.98147 D9 -2.92262 0.00041 -0.08160 -0.03823 -0.11984 -3.04245 D10 1.24579 -0.00050 -0.07824 -0.04212 -0.12035 1.12543 D11 1.30954 0.00028 0.00787 -0.06531 -0.05745 1.25209 D12 -2.86734 0.00039 0.00932 -0.06392 -0.05460 -2.92194 D13 -0.81370 -0.00038 0.01300 -0.06706 -0.05406 -0.86776 D14 -2.86733 0.00039 0.00931 -0.06391 -0.05460 -2.92193 D15 -0.76102 0.00050 0.01076 -0.06252 -0.05176 -0.81278 D16 1.29262 -0.00027 0.01444 -0.06566 -0.05122 1.24140 D17 -0.81370 -0.00038 0.01299 -0.06705 -0.05406 -0.86776 D18 1.29261 -0.00027 0.01444 -0.06566 -0.05122 1.24140 D19 -2.93693 -0.00104 0.01812 -0.06880 -0.05068 -2.98761 D20 -0.01895 -0.00013 -0.00090 -0.00098 -0.00188 -0.02083 D21 -3.12147 -0.00064 0.01113 -0.02285 -0.01172 -3.13318 D22 3.10802 0.00048 -0.01100 0.02239 0.01140 3.11941 D23 0.00550 -0.00003 0.00103 0.00052 0.00156 0.00706 D24 -1.85835 -0.00098 -0.06677 -0.06319 -0.12996 -1.98831 D25 2.32070 -0.00055 -0.07150 -0.06123 -0.13273 2.18797 D26 0.25644 -0.00008 -0.07013 -0.05929 -0.12944 0.12700 D27 1.24573 -0.00050 -0.07825 -0.04219 -0.12044 1.12529 D28 -0.85840 -0.00007 -0.08299 -0.04023 -0.12321 -0.98161 D29 -2.92267 0.00041 -0.08162 -0.03830 -0.11992 -3.04259 Item Value Threshold Converged? Maximum Force 0.003961 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.431943 0.001800 NO RMS Displacement 0.130013 0.001200 NO Predicted change in Energy=-2.978230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980045 -1.068702 -0.434817 2 6 0 -1.533509 -0.047832 0.263214 3 6 0 -0.720105 1.093501 -0.295206 4 1 0 -1.205322 2.035014 -0.056211 5 1 0 -0.667285 1.014847 -1.375714 6 1 0 -1.720771 0.000569 1.322860 7 1 0 -1.804144 -1.151530 -1.491594 8 1 0 -2.538575 -1.865126 0.018615 9 6 0 1.980213 -1.068583 0.434815 10 6 0 1.533514 -0.047785 -0.263218 11 6 0 0.720078 1.093509 0.295232 12 1 0 1.205274 2.035039 0.056259 13 1 0 0.667261 1.014825 1.375738 14 1 0 1.720661 0.000584 -1.322885 15 1 0 1.804472 -1.151353 1.491618 16 1 0 2.538771 -1.864977 -0.018634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314845 0.000000 3 C 2.506404 1.508675 0.000000 4 H 3.221272 2.132601 1.085818 0.000000 5 H 2.636247 2.136753 1.084653 1.752517 0.000000 6 H 2.073642 1.077153 2.194076 2.511272 3.069347 7 H 1.074514 2.090633 2.765258 3.545840 2.449299 8 H 1.073242 2.091063 3.486946 4.122409 3.706767 9 C 4.054615 3.663007 3.535429 4.474490 3.824649 10 C 3.662897 3.111874 2.526333 3.447047 2.685210 11 C 3.535363 2.526329 1.556517 2.171891 2.173252 12 H 4.474440 3.447044 2.171890 2.413219 2.568621 13 H 3.824581 2.685207 2.173253 2.568624 3.058022 14 H 3.953133 3.620452 2.864949 3.782162 2.594958 15 H 4.247417 3.724090 3.821728 4.648395 4.361605 16 H 4.607272 4.468212 4.410143 5.406439 4.518168 6 7 8 9 10 6 H 0.000000 7 H 3.042275 0.000000 8 H 2.418818 1.824647 0.000000 9 C 3.953352 4.247269 4.607293 0.000000 10 C 3.620546 3.723859 4.468116 1.314845 0.000000 11 C 2.865009 3.821603 4.410086 2.506405 1.508674 12 H 3.782206 4.648297 5.406395 3.221227 2.132596 13 H 2.595035 4.361483 4.518106 2.636241 2.136753 14 H 4.340900 3.712153 4.839585 2.073643 1.077153 15 H 3.712511 4.682058 4.641257 1.074509 2.090629 16 H 4.839790 4.641070 5.077482 1.073241 2.091064 11 12 13 14 15 11 C 0.000000 12 H 1.085819 0.000000 13 H 1.084653 1.752518 0.000000 14 H 2.194072 2.511308 3.069348 0.000000 15 H 2.765258 3.545756 2.449287 3.042271 0.000000 16 H 3.486946 4.122372 3.706762 2.418821 1.824641 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016180 -1.064178 0.211658 2 6 0 1.494700 -0.043299 -0.432301 3 6 0 0.748511 1.098013 0.213228 4 1 0 1.204096 2.039537 -0.078280 5 1 0 0.816310 1.019336 1.292897 6 1 0 1.562829 0.005126 -1.506205 7 1 0 1.959022 -1.147030 1.281447 8 1 0 2.520765 -1.860587 -0.301152 9 6 0 -2.016275 -1.064086 -0.211681 10 6 0 -1.494651 -0.043298 0.432304 11 6 0 -0.748452 1.098017 -0.213208 12 1 0 -1.204036 2.039536 0.078316 13 1 0 -0.816253 1.019356 -1.292878 14 1 0 -1.562664 0.005048 1.506220 15 1 0 -1.959276 -1.146833 -1.281482 16 1 0 -2.520871 -1.860496 0.301115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3557997 2.3787163 1.8674325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9371753627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691249351 A.U. after 12 cycles Convg = 0.4410D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923965 0.000003693 -0.000535463 2 6 0.000953850 0.000540559 0.000482976 3 6 0.000279423 -0.001250459 0.000229372 4 1 0.000518823 0.000358453 0.000523007 5 1 0.000163169 0.000748223 -0.000058473 6 1 -0.000413963 -0.000236199 -0.000197933 7 1 0.000079412 -0.000173141 0.000090075 8 1 -0.000135044 0.000008143 0.000036743 9 6 0.000928431 0.000006434 0.000532578 10 6 -0.000955426 0.000539299 -0.000483194 11 6 -0.000278327 -0.001248648 -0.000229237 12 1 -0.000519011 0.000358983 -0.000522843 13 1 -0.000162967 0.000748394 0.000058538 14 1 0.000413604 -0.000236767 0.000197632 15 1 -0.000082741 -0.000174855 -0.000086500 16 1 0.000134731 0.000007887 -0.000037276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250459 RMS 0.000494256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002545350 RMS 0.000632869 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 6 7 Trust test= 1.55D+00 RLast= 4.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00447 0.00708 0.01753 0.02338 Eigenvalues --- 0.03186 0.03186 0.03437 0.03941 0.04252 Eigenvalues --- 0.04859 0.05431 0.05963 0.09097 0.09896 Eigenvalues --- 0.12652 0.12891 0.15923 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16190 0.21536 0.21947 Eigenvalues --- 0.22001 0.23545 0.30908 0.31924 0.32696 Eigenvalues --- 0.35536 0.35569 0.35624 0.35664 0.36499 Eigenvalues --- 0.36519 0.36722 0.36736 0.37092 0.37167 Eigenvalues --- 0.62679 0.635371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.13471717D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23819118 RMS(Int)= 0.05133987 Iteration 2 RMS(Cart)= 0.10172937 RMS(Int)= 0.00291142 Iteration 3 RMS(Cart)= 0.00530268 RMS(Int)= 0.00006017 Iteration 4 RMS(Cart)= 0.00001070 RMS(Int)= 0.00005980 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48470 0.00067 -0.00221 0.00201 -0.00020 2.48450 R2 2.03054 -0.00006 0.00052 0.00032 0.00084 2.03137 R3 2.02813 0.00008 -0.00049 0.00018 -0.00030 2.02783 R4 2.85098 0.00008 0.00009 0.00093 0.00102 2.85200 R5 2.03552 -0.00013 0.00070 -0.00058 0.00012 2.03564 R6 2.05190 0.00019 -0.00028 0.00198 0.00170 2.05360 R7 2.04970 0.00001 0.00143 0.00012 0.00155 2.05125 R8 2.94139 -0.00070 0.00233 -0.01659 -0.01427 2.92712 R9 2.48470 0.00067 -0.00221 0.00201 -0.00020 2.48450 R10 2.03053 -0.00006 0.00049 0.00035 0.00085 2.03137 R11 2.02813 0.00008 -0.00048 0.00018 -0.00030 2.02783 R12 2.85098 0.00008 0.00009 0.00093 0.00102 2.85200 R13 2.03552 -0.00013 0.00069 -0.00057 0.00012 2.03564 R14 2.05190 0.00019 -0.00028 0.00198 0.00170 2.05360 R15 2.04970 0.00001 0.00144 0.00012 0.00155 2.05125 A1 2.12513 0.00016 0.00120 0.00086 0.00200 2.12713 A2 2.12775 -0.00011 0.00195 -0.00176 0.00013 2.12789 A3 2.03030 -0.00006 -0.00298 0.00085 -0.00219 2.02811 A4 2.18214 0.00012 0.00348 -0.00065 0.00267 2.18481 A5 2.09221 -0.00048 0.00379 -0.00465 -0.00103 2.09117 A6 2.00850 0.00037 -0.00673 0.00559 -0.00131 2.00719 A7 1.91089 -0.00043 -0.00179 -0.00199 -0.00372 1.90717 A8 1.91784 -0.00042 -0.01304 0.00921 -0.00393 1.91392 A9 1.93741 0.00255 0.01466 0.00572 0.02036 1.95777 A10 1.87959 0.00036 0.00188 -0.00366 -0.00183 1.87776 A11 1.90707 -0.00159 -0.00211 -0.01104 -0.01314 1.89393 A12 1.91009 -0.00054 0.00006 0.00136 0.00138 1.91148 A13 2.12513 0.00016 0.00120 0.00086 0.00200 2.12713 A14 2.12776 -0.00011 0.00195 -0.00175 0.00013 2.12789 A15 2.03030 -0.00006 -0.00298 0.00085 -0.00219 2.02811 A16 2.18215 0.00012 0.00348 -0.00064 0.00267 2.18481 A17 2.09221 -0.00049 0.00379 -0.00466 -0.00103 2.09118 A18 2.00850 0.00037 -0.00673 0.00559 -0.00131 2.00719 A19 1.93741 0.00254 0.01468 0.00569 0.02036 1.95777 A20 1.90707 -0.00159 -0.00211 -0.01103 -0.01313 1.89394 A21 1.91010 -0.00054 0.00005 0.00136 0.00138 1.91147 A22 1.91088 -0.00043 -0.00180 -0.00197 -0.00371 1.90717 A23 1.91784 -0.00042 -0.01304 0.00920 -0.00393 1.91391 A24 1.87959 0.00036 0.00188 -0.00367 -0.00183 1.87776 D1 -0.02079 0.00039 -0.00370 0.03673 0.03305 0.01227 D2 -3.13313 -0.00009 -0.02344 0.02410 0.00064 -3.13250 D3 3.11940 0.00034 0.02289 -0.00107 0.02184 3.14124 D4 0.00706 -0.00014 0.00314 -0.01371 -0.01058 -0.00353 D5 2.18812 -0.00018 -0.26536 -0.04882 -0.31416 1.87396 D6 0.12714 -0.00011 -0.25878 -0.04864 -0.30743 -0.18029 D7 -1.98816 -0.00081 -0.25981 -0.06024 -0.32002 -2.30818 D8 -0.98147 0.00027 -0.24625 -0.03687 -0.28313 -1.26460 D9 -3.04245 0.00034 -0.23967 -0.03669 -0.27639 2.96434 D10 1.12543 -0.00036 -0.24071 -0.04829 -0.28899 0.83644 D11 1.25209 0.00034 -0.11489 -0.07461 -0.18940 1.06269 D12 -2.92194 0.00039 -0.10920 -0.08067 -0.18985 -3.11179 D13 -0.86776 -0.00042 -0.10813 -0.09073 -0.19883 -1.06660 D14 -2.92193 0.00039 -0.10920 -0.08068 -0.18986 -3.11179 D15 -0.81278 0.00043 -0.10351 -0.08675 -0.19031 -1.00308 D16 1.24140 -0.00037 -0.10244 -0.09681 -0.19929 1.04211 D17 -0.86776 -0.00042 -0.10812 -0.09075 -0.19884 -1.06660 D18 1.24140 -0.00037 -0.10243 -0.09681 -0.19929 1.04211 D19 -2.98761 -0.00118 -0.10136 -0.10687 -0.20827 3.08730 D20 -0.02083 0.00039 -0.00376 0.03685 0.03310 0.01227 D21 -3.13318 -0.00009 -0.02343 0.02408 0.00063 -3.13255 D22 3.11941 0.00034 0.02279 -0.00090 0.02190 3.14132 D23 0.00706 -0.00014 0.00312 -0.01367 -0.01057 -0.00351 D24 -1.98831 -0.00081 -0.25992 -0.06024 -0.32013 -2.30843 D25 2.18797 -0.00018 -0.26546 -0.04883 -0.31428 1.87370 D26 0.12700 -0.00011 -0.25888 -0.04866 -0.30754 -0.18055 D27 1.12529 -0.00036 -0.24088 -0.04816 -0.28904 0.83625 D28 -0.98161 0.00027 -0.24643 -0.03676 -0.28319 -1.26480 D29 -3.04259 0.00034 -0.23984 -0.03658 -0.27646 2.96414 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.951388 0.001800 NO RMS Displacement 0.312576 0.001200 NO Predicted change in Energy=-3.688550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231820 -0.939636 -0.601551 2 6 0 -1.508684 -0.166904 0.178515 3 6 0 -0.722878 1.038021 -0.277990 4 1 0 -1.222796 1.941581 0.060558 5 1 0 -0.694277 1.065801 -1.362732 6 1 0 -1.449466 -0.376100 1.233562 7 1 0 -2.307552 -0.766355 -1.659743 8 1 0 -2.770701 -1.785619 -0.220205 9 6 0 2.231999 -0.939500 0.601521 10 6 0 1.508652 -0.166910 -0.178490 11 6 0 0.722853 1.038012 0.278030 12 1 0 1.222781 1.941577 -0.060497 13 1 0 0.694248 1.065770 1.362772 14 1 0 1.449285 -0.376198 -1.233511 15 1 0 2.307925 -0.766092 1.659678 16 1 0 2.770922 -1.785446 0.220155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314741 0.000000 3 C 2.508530 1.509215 0.000000 4 H 3.123768 2.131045 1.086717 0.000000 5 H 2.639169 2.135008 1.085474 1.752735 0.000000 6 H 2.072990 1.077216 2.193732 2.607482 3.064332 7 H 1.074957 2.092062 2.770596 3.386598 2.459200 8 H 1.073081 2.090909 3.488532 4.045597 3.707762 9 C 4.623101 3.842987 3.662708 4.530880 4.054949 10 C 3.842814 3.038383 2.538008 3.458857 2.788351 11 C 3.662629 2.538008 1.548967 2.156220 2.168209 12 H 4.530828 3.458861 2.156225 2.448572 2.477481 13 H 4.054885 2.788343 2.168206 2.477471 3.058819 14 H 3.777217 3.284387 2.762486 3.766528 2.586681 15 H 5.074697 4.137556 4.024319 4.728072 4.637241 16 H 5.139846 4.575635 4.519596 5.464978 4.758439 6 7 8 9 10 6 H 0.000000 7 H 3.042996 0.000000 8 H 2.417818 1.823644 0.000000 9 C 3.777576 5.074526 5.139860 0.000000 10 C 3.284526 4.137252 4.575459 1.314740 0.000000 11 C 2.762558 4.024184 4.519519 2.508529 1.509214 12 H 3.766579 4.727973 5.464924 3.123682 2.131048 13 H 2.586734 4.637141 4.758372 2.639183 2.135005 14 H 3.806469 3.801015 4.563062 2.072991 1.077216 15 H 3.801533 5.685172 5.510520 1.074956 2.092060 16 H 4.563433 5.510304 5.559092 1.073081 2.090909 11 12 13 14 15 11 C 0.000000 12 H 1.086719 0.000000 13 H 1.085474 1.752735 0.000000 14 H 2.193730 2.607556 3.064317 0.000000 15 H 2.770594 3.386445 2.459233 3.042995 0.000000 16 H 3.488531 4.045517 3.707774 2.417819 1.823644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305913 -0.925211 -0.160629 2 6 0 -1.446130 -0.152456 0.465602 3 6 0 -0.762882 1.052427 -0.133696 4 1 0 -1.188269 1.956016 0.294704 5 1 0 -0.943626 1.080151 -1.203658 6 1 0 -1.184928 -0.361600 1.489530 7 1 0 -2.583926 -0.751981 -1.184462 8 1 0 -2.761318 -1.771161 0.317364 9 6 0 2.306010 -0.925117 0.160665 10 6 0 1.446051 -0.152550 -0.465557 11 6 0 0.762844 1.052413 0.133624 12 1 0 1.188267 1.955950 -0.294855 13 1 0 0.943584 1.080227 1.203584 14 1 0 1.184702 -0.361891 -1.489407 15 1 0 2.584211 -0.751657 1.184406 16 1 0 2.761430 -1.771095 -0.317264 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1412891 2.0634302 1.7214844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0565598369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691359997 A.U. after 13 cycles Convg = 0.2076D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353359 -0.001117215 -0.001578691 2 6 0.001299591 0.000622290 0.002711037 3 6 0.000054084 -0.000626245 -0.001300274 4 1 0.000161667 0.000288265 -0.000007656 5 1 -0.000154843 0.000729421 0.000238679 6 1 -0.000706288 -0.000234241 -0.000285790 7 1 0.000015043 0.000047440 0.000114056 8 1 -0.000437448 0.000291176 0.000340245 9 6 -0.000349279 -0.001114665 0.001577032 10 6 -0.001295979 0.000623750 -0.002712776 11 6 -0.000056605 -0.000627368 0.001301640 12 1 -0.000162535 0.000286885 0.000007153 13 1 0.000155226 0.000730068 -0.000238372 14 1 0.000705507 -0.000235422 0.000286194 15 1 -0.000016880 0.000046067 -0.000112567 16 1 0.000435379 0.000289794 -0.000339910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712776 RMS 0.000845014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001162915 RMS 0.000460076 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 7 8 Trust test= 3.00D-01 RLast= 1.19D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00446 0.00708 0.01752 0.02340 Eigenvalues --- 0.03186 0.03187 0.03432 0.03955 0.04133 Eigenvalues --- 0.04797 0.05421 0.05819 0.09266 0.09938 Eigenvalues --- 0.12776 0.13015 0.15902 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16151 0.21601 0.21971 Eigenvalues --- 0.22000 0.23423 0.31242 0.31924 0.32720 Eigenvalues --- 0.35536 0.35569 0.35624 0.35674 0.36499 Eigenvalues --- 0.36524 0.36722 0.36736 0.37092 0.37166 Eigenvalues --- 0.62679 0.635221000.000001000.000001000.00000 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=-8.17154233D-05. Quartic linear search produced a step of -0.40794. Iteration 1 RMS(Cart)= 0.12139291 RMS(Int)= 0.00588339 Iteration 2 RMS(Cart)= 0.00850077 RMS(Int)= 0.00003101 Iteration 3 RMS(Cart)= 0.00003409 RMS(Int)= 0.00001963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48450 0.00116 0.00008 0.00136 0.00144 2.48594 R2 2.03137 -0.00011 -0.00034 -0.00038 -0.00072 2.03065 R3 2.02783 0.00011 0.00012 0.00026 0.00038 2.02821 R4 2.85200 0.00043 -0.00042 0.00104 0.00062 2.85262 R5 2.03564 -0.00027 -0.00005 -0.00058 -0.00063 2.03502 R6 2.05360 0.00016 -0.00069 0.00036 -0.00033 2.05327 R7 2.05125 -0.00022 -0.00063 -0.00039 -0.00102 2.05023 R8 2.92712 -0.00063 0.00582 -0.00022 0.00560 2.93273 R9 2.48450 0.00116 0.00008 0.00136 0.00144 2.48594 R10 2.03137 -0.00010 -0.00034 -0.00038 -0.00072 2.03065 R11 2.02783 0.00011 0.00012 0.00026 0.00038 2.02821 R12 2.85200 0.00043 -0.00042 0.00104 0.00062 2.85262 R13 2.03564 -0.00027 -0.00005 -0.00058 -0.00063 2.03502 R14 2.05360 0.00016 -0.00069 0.00036 -0.00034 2.05327 R15 2.05125 -0.00022 -0.00063 -0.00039 -0.00102 2.05023 A1 2.12713 0.00008 -0.00082 0.00071 -0.00012 2.12701 A2 2.12789 -0.00026 -0.00005 -0.00115 -0.00122 2.12667 A3 2.02811 0.00019 0.00089 0.00051 0.00140 2.02950 A4 2.18481 -0.00092 -0.00109 -0.00230 -0.00334 2.18147 A5 2.09117 -0.00019 0.00042 -0.00218 -0.00171 2.08947 A6 2.00719 0.00112 0.00053 0.00446 0.00504 2.01224 A7 1.90717 0.00030 0.00152 -0.00153 -0.00005 1.90712 A8 1.91392 0.00070 0.00160 0.00459 0.00623 1.92015 A9 1.95777 -0.00100 -0.00831 0.00399 -0.00431 1.95346 A10 1.87776 -0.00035 0.00074 -0.00258 -0.00182 1.87594 A11 1.89393 0.00028 0.00536 -0.00480 0.00055 1.89448 A12 1.91148 0.00009 -0.00056 -0.00006 -0.00059 1.91088 A13 2.12713 0.00008 -0.00082 0.00071 -0.00011 2.12701 A14 2.12789 -0.00026 -0.00005 -0.00115 -0.00122 2.12667 A15 2.02811 0.00019 0.00089 0.00051 0.00139 2.02950 A16 2.18481 -0.00092 -0.00109 -0.00230 -0.00334 2.18147 A17 2.09118 -0.00019 0.00042 -0.00218 -0.00171 2.08947 A18 2.00719 0.00112 0.00053 0.00446 0.00505 2.01224 A19 1.95777 -0.00099 -0.00831 0.00399 -0.00430 1.95347 A20 1.89394 0.00028 0.00536 -0.00480 0.00055 1.89448 A21 1.91147 0.00009 -0.00056 -0.00006 -0.00059 1.91088 A22 1.90717 0.00030 0.00151 -0.00153 -0.00005 1.90712 A23 1.91391 0.00070 0.00160 0.00460 0.00624 1.92015 A24 1.87776 -0.00034 0.00075 -0.00258 -0.00182 1.87594 D1 0.01227 0.00002 -0.01348 0.00308 -0.01040 0.00187 D2 -3.13250 -0.00008 -0.00026 -0.00260 -0.00286 -3.13536 D3 3.14124 0.00054 -0.00891 0.01012 0.00122 -3.14073 D4 -0.00353 0.00044 0.00432 0.00445 0.00876 0.00523 D5 1.87396 0.00035 0.12816 0.01190 0.14007 2.01403 D6 -0.18029 0.00019 0.12541 0.01325 0.13866 -0.04162 D7 -2.30818 0.00026 0.13055 0.00741 0.13796 -2.17022 D8 -1.26460 0.00045 0.11550 0.01734 0.13284 -1.13176 D9 2.96434 0.00029 0.11275 0.01869 0.13143 3.09578 D10 0.83644 0.00035 0.11789 0.01285 0.13074 0.96718 D11 1.06269 0.00029 0.07727 -0.01131 0.06592 1.12860 D12 -3.11179 0.00021 0.07745 -0.01394 0.06350 -3.04829 D13 -1.06660 0.00001 0.08111 -0.01980 0.06130 -1.00530 D14 -3.11179 0.00021 0.07745 -0.01394 0.06351 -3.04828 D15 -1.00308 0.00014 0.07763 -0.01656 0.06109 -0.94199 D16 1.04211 -0.00007 0.08130 -0.02243 0.05889 1.10100 D17 -1.06660 0.00001 0.08112 -0.01980 0.06131 -1.00529 D18 1.04211 -0.00006 0.08130 -0.02242 0.05889 1.10100 D19 3.08730 -0.00027 0.08496 -0.02829 0.05669 -3.13919 D20 0.01227 0.00002 -0.01350 0.00309 -0.01041 0.00186 D21 -3.13255 -0.00007 -0.00026 -0.00255 -0.00281 -3.13537 D22 3.14132 0.00054 -0.00893 0.01007 0.00115 -3.14072 D23 -0.00351 0.00044 0.00431 0.00444 0.00874 0.00523 D24 -2.30843 0.00026 0.13059 0.00746 0.13806 -2.17037 D25 1.87370 0.00035 0.12821 0.01196 0.14017 2.01387 D26 -0.18055 0.00019 0.12546 0.01331 0.13877 -0.04178 D27 0.83625 0.00035 0.11791 0.01287 0.13077 0.96703 D28 -1.26480 0.00045 0.11553 0.01737 0.13289 -1.13191 D29 2.96414 0.00029 0.11278 0.01871 0.13148 3.09563 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.385177 0.001800 NO RMS Displacement 0.123954 0.001200 NO Predicted change in Energy=-3.606874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130381 -0.996482 -0.547312 2 6 0 -1.518776 -0.121116 0.220946 3 6 0 -0.724769 1.062151 -0.277201 4 1 0 -1.214556 1.980098 0.035936 5 1 0 -0.697389 1.060935 -1.361790 6 1 0 -1.563324 -0.227424 1.291644 7 1 0 -2.103800 -0.926848 -1.619299 8 1 0 -2.683004 -1.820583 -0.138161 9 6 0 2.130553 -0.996346 0.547301 10 6 0 1.518789 -0.121076 -0.220938 11 6 0 0.724748 1.062161 0.277230 12 1 0 1.214516 1.980125 -0.035889 13 1 0 0.697367 1.060925 1.361819 14 1 0 1.563220 -0.227445 -1.291635 15 1 0 2.104098 -0.926647 1.619285 16 1 0 2.683196 -1.820426 0.138135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315502 0.000000 3 C 2.507324 1.509543 0.000000 4 H 3.168429 2.131168 1.086541 0.000000 5 H 2.636248 2.139386 1.084935 1.750989 0.000000 6 H 2.072381 1.076885 2.197147 2.563512 3.074154 7 H 1.074576 2.092357 2.767503 3.461343 2.448588 8 H 1.073284 2.091069 3.487717 4.078213 3.707166 9 C 4.399288 3.766980 3.615257 4.506714 3.984256 10 C 3.766868 3.069538 2.537074 3.457179 2.758648 11 C 3.615196 2.537068 1.551932 2.159104 2.169991 12 H 4.506670 3.457175 2.159104 2.430133 2.501660 13 H 3.984201 2.758641 2.169991 2.501658 3.059966 14 H 3.845533 3.434808 2.815498 3.788368 2.602921 15 H 4.757082 3.966037 3.943915 4.687177 4.548145 16 H 4.931454 4.533330 4.482854 5.444896 4.688323 6 7 8 9 10 6 H 0.000000 7 H 3.042186 0.000000 8 H 2.415818 1.824283 0.000000 9 C 3.845779 4.756967 4.931486 0.000000 10 C 3.434914 3.965833 4.533236 1.315502 0.000000 11 C 2.815553 3.943813 4.482804 2.507325 1.509544 12 H 3.788404 4.687099 5.444859 3.168377 2.131166 13 H 2.602977 4.548059 4.688276 2.636252 2.139388 14 H 4.055688 3.747474 4.679637 2.072381 1.076885 15 H 3.747832 5.309880 5.177265 1.074573 2.092356 16 H 4.679868 5.177102 5.373308 1.073284 2.091068 11 12 13 14 15 11 C 0.000000 12 H 1.086542 0.000000 13 H 1.084935 1.750988 0.000000 14 H 2.197147 2.563563 3.074153 0.000000 15 H 2.767504 3.461254 2.448596 3.042185 0.000000 16 H 3.487717 4.078172 3.707169 2.415818 1.824281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191474 -0.984897 -0.188939 2 6 0 -1.461678 -0.109521 0.468069 3 6 0 -0.760537 1.073714 -0.154085 4 1 0 -1.192048 1.991680 0.235411 5 1 0 -0.912158 1.072464 -1.228373 6 1 0 -1.329280 -0.215796 1.531486 7 1 0 -2.341807 -0.915297 -1.250668 8 1 0 -2.669178 -1.808974 0.305667 9 6 0 2.191553 -0.984821 0.188967 10 6 0 1.461631 -0.109560 -0.468055 11 6 0 0.760498 1.073709 0.154046 12 1 0 1.192024 1.991653 -0.235491 13 1 0 0.912119 1.072506 1.228334 14 1 0 1.329114 -0.215963 -1.531445 15 1 0 2.342011 -0.915088 1.250667 16 1 0 2.669247 -1.808924 -0.305602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7549905 2.1798093 1.7802383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6500000474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691657022 A.U. after 12 cycles Convg = 0.4284D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283080 0.000026116 -0.000152409 2 6 0.000804602 0.000236475 -0.000161589 3 6 0.000310287 -0.000643781 0.000255473 4 1 0.000104067 0.000273295 0.000193177 5 1 -0.000182331 0.000005052 0.000009892 6 1 -0.000164571 0.000131692 -0.000052322 7 1 0.000072019 -0.000028058 -0.000014652 8 1 0.000013565 -0.000001235 0.000032967 9 6 0.000283593 0.000026494 0.000150145 10 6 -0.000805779 0.000235806 0.000162270 11 6 -0.000309641 -0.000642822 -0.000255492 12 1 -0.000104274 0.000273572 -0.000193349 13 1 0.000182777 0.000005055 -0.000009947 14 1 0.000164891 0.000131848 0.000052212 15 1 -0.000072770 -0.000028280 0.000016655 16 1 -0.000013355 -0.000001229 -0.000033028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805779 RMS 0.000259853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000669532 RMS 0.000173629 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 8 9 Trust test= 8.23D-01 RLast= 5.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00188 0.00427 0.00708 0.01748 0.02358 Eigenvalues --- 0.03186 0.03186 0.03419 0.03937 0.04152 Eigenvalues --- 0.04814 0.05429 0.05784 0.09226 0.09894 Eigenvalues --- 0.12753 0.13120 0.15910 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16090 0.21533 0.21961 Eigenvalues --- 0.22000 0.23680 0.31209 0.31924 0.32771 Eigenvalues --- 0.35536 0.35569 0.35613 0.35647 0.36499 Eigenvalues --- 0.36500 0.36722 0.36732 0.37092 0.37167 Eigenvalues --- 0.62679 0.632451000.000001000.000001000.00000 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=-1.69776480D-05. Quartic linear search produced a step of 0.03814. Iteration 1 RMS(Cart)= 0.00802224 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48594 0.00017 0.00005 0.00019 0.00025 2.48618 R2 2.03065 0.00001 -0.00003 -0.00001 -0.00004 2.03062 R3 2.02821 0.00001 0.00001 0.00001 0.00003 2.02824 R4 2.85262 -0.00063 0.00002 -0.00197 -0.00195 2.85068 R5 2.03502 -0.00006 -0.00002 -0.00015 -0.00017 2.03484 R6 2.05327 0.00024 -0.00001 0.00064 0.00063 2.05389 R7 2.05023 -0.00001 -0.00004 -0.00006 -0.00010 2.05013 R8 2.93273 -0.00067 0.00021 -0.00164 -0.00142 2.93130 R9 2.48594 0.00017 0.00005 0.00019 0.00025 2.48618 R10 2.03065 0.00002 -0.00003 0.00000 -0.00003 2.03062 R11 2.02821 0.00001 0.00001 0.00001 0.00003 2.02824 R12 2.85262 -0.00063 0.00002 -0.00197 -0.00195 2.85068 R13 2.03502 -0.00006 -0.00002 -0.00015 -0.00017 2.03484 R14 2.05327 0.00024 -0.00001 0.00064 0.00063 2.05389 R15 2.05023 -0.00001 -0.00004 -0.00006 -0.00010 2.05013 A1 2.12701 0.00000 0.00000 -0.00003 -0.00004 2.12697 A2 2.12667 -0.00003 -0.00005 -0.00020 -0.00025 2.12642 A3 2.02950 0.00003 0.00005 0.00023 0.00028 2.02979 A4 2.18147 -0.00004 -0.00013 -0.00003 -0.00016 2.18131 A5 2.08947 0.00003 -0.00007 0.00023 0.00016 2.08963 A6 2.01224 0.00001 0.00019 -0.00018 0.00001 2.01224 A7 1.90712 0.00012 0.00000 0.00045 0.00044 1.90757 A8 1.92015 -0.00020 0.00024 -0.00169 -0.00145 1.91869 A9 1.95346 0.00019 -0.00016 0.00167 0.00151 1.95497 A10 1.87594 0.00004 -0.00007 0.00020 0.00013 1.87607 A11 1.89448 -0.00029 0.00002 -0.00190 -0.00188 1.89261 A12 1.91088 0.00013 -0.00002 0.00121 0.00119 1.91207 A13 2.12701 0.00000 0.00000 -0.00003 -0.00004 2.12697 A14 2.12667 -0.00003 -0.00005 -0.00020 -0.00025 2.12642 A15 2.02950 0.00003 0.00005 0.00023 0.00028 2.02979 A16 2.18147 -0.00004 -0.00013 -0.00003 -0.00016 2.18131 A17 2.08947 0.00003 -0.00007 0.00023 0.00016 2.08963 A18 2.01224 0.00001 0.00019 -0.00018 0.00001 2.01224 A19 1.95347 0.00019 -0.00016 0.00167 0.00151 1.95497 A20 1.89448 -0.00029 0.00002 -0.00190 -0.00188 1.89261 A21 1.91088 0.00013 -0.00002 0.00121 0.00119 1.91207 A22 1.90712 0.00012 0.00000 0.00045 0.00045 1.90757 A23 1.92015 -0.00020 0.00024 -0.00169 -0.00146 1.91869 A24 1.87594 0.00004 -0.00007 0.00020 0.00013 1.87607 D1 0.00187 0.00013 -0.00040 0.00399 0.00360 0.00546 D2 -3.13536 0.00000 -0.00011 -0.00078 -0.00089 -3.13625 D3 -3.14073 0.00006 0.00005 0.00082 0.00087 -3.13986 D4 0.00523 -0.00008 0.00033 -0.00395 -0.00362 0.00161 D5 2.01403 0.00002 0.00534 0.00545 0.01079 2.02482 D6 -0.04162 0.00002 0.00529 0.00593 0.01122 -0.03040 D7 -2.17022 -0.00014 0.00526 0.00444 0.00970 -2.16052 D8 -1.13176 0.00015 0.00507 0.01003 0.01510 -1.11666 D9 3.09578 0.00015 0.00501 0.01051 0.01553 3.11130 D10 0.96718 0.00000 0.00499 0.00902 0.01401 0.98119 D11 1.12860 -0.00012 0.00251 -0.00908 -0.00656 1.12204 D12 -3.04829 -0.00003 0.00242 -0.00873 -0.00631 -3.05460 D13 -1.00530 -0.00008 0.00234 -0.00890 -0.00656 -1.01186 D14 -3.04828 -0.00003 0.00242 -0.00874 -0.00631 -3.05460 D15 -0.94199 0.00005 0.00233 -0.00839 -0.00606 -0.94805 D16 1.10100 0.00001 0.00225 -0.00855 -0.00631 1.09469 D17 -1.00529 -0.00008 0.00234 -0.00890 -0.00656 -1.01186 D18 1.10100 0.00001 0.00225 -0.00856 -0.00631 1.09469 D19 -3.13919 -0.00004 0.00216 -0.00872 -0.00656 3.13743 D20 0.00186 0.00013 -0.00040 0.00401 0.00361 0.00547 D21 -3.13537 0.00000 -0.00011 -0.00078 -0.00089 -3.13626 D22 -3.14072 0.00006 0.00004 0.00084 0.00089 -3.13984 D23 0.00523 -0.00008 0.00033 -0.00395 -0.00361 0.00162 D24 -2.17037 -0.00014 0.00527 0.00448 0.00974 -2.16063 D25 2.01387 0.00002 0.00535 0.00548 0.01083 2.02470 D26 -0.04178 0.00002 0.00529 0.00597 0.01126 -0.03052 D27 0.96703 0.00000 0.00499 0.00908 0.01407 0.98109 D28 -1.13191 0.00015 0.00507 0.01009 0.01515 -1.11676 D29 3.09563 0.00015 0.00502 0.01057 0.01558 3.11121 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.026534 0.001800 NO RMS Displacement 0.008018 0.001200 NO Predicted change in Energy=-8.785846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123150 -0.999133 -0.546611 2 6 0 -1.517298 -0.120639 0.222857 3 6 0 -0.725671 1.063551 -0.273764 4 1 0 -1.213453 1.980931 0.045259 5 1 0 -0.704528 1.065686 -1.358437 6 1 0 -1.569111 -0.223052 1.293515 7 1 0 -2.089821 -0.932765 -1.618597 8 1 0 -2.675374 -1.823879 -0.138183 9 6 0 2.123305 -0.999001 0.546607 10 6 0 1.517323 -0.120587 -0.222849 11 6 0 0.725655 1.063571 0.273785 12 1 0 1.213409 1.980971 -0.045224 13 1 0 0.704511 1.065690 1.358458 14 1 0 1.569064 -0.223037 -1.293507 15 1 0 2.090056 -0.932592 1.618593 16 1 0 2.675569 -1.823715 0.138169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315632 0.000000 3 C 2.506403 1.508513 0.000000 4 H 3.171535 2.130835 1.086873 0.000000 5 H 2.633444 2.137394 1.084881 1.751297 0.000000 6 H 2.072516 1.076792 2.196156 2.557768 3.072653 7 H 1.074556 2.092435 2.766724 3.467862 2.445512 8 H 1.073299 2.091056 3.486685 4.080127 3.704435 9 C 4.384917 3.759032 3.611619 4.501700 3.986071 10 C 3.758950 3.067178 2.536888 3.456212 2.762865 11 C 3.611577 2.536885 1.551180 2.157294 2.170156 12 H 4.501670 3.456211 2.157295 2.428549 2.498150 13 H 3.986031 2.762861 2.170155 2.498148 3.060540 14 H 3.846118 3.440273 2.821524 3.793702 2.614238 15 H 4.737472 3.952259 3.936232 4.677304 4.545935 16 H 4.916967 4.526342 4.480450 5.441366 4.691857 6 7 8 9 10 6 H 0.000000 7 H 3.042241 0.000000 8 H 2.415828 1.824440 0.000000 9 C 3.846284 4.737396 4.916978 0.000000 10 C 3.440339 3.952118 4.526265 1.315632 0.000000 11 C 2.821559 3.936163 4.480411 2.506404 1.508514 12 H 3.793726 4.677253 5.441337 3.171499 2.130835 13 H 2.614274 4.545874 4.691819 2.633444 2.137393 14 H 4.067041 3.741235 4.681102 2.072516 1.076792 15 H 3.741474 5.286850 5.156547 1.074556 2.092435 16 H 4.681266 5.156448 5.358074 1.073299 2.091055 11 12 13 14 15 11 C 0.000000 12 H 1.086873 0.000000 13 H 1.084881 1.751296 0.000000 14 H 2.196156 2.557802 3.072651 0.000000 15 H 2.766725 3.467801 2.445514 3.042241 0.000000 16 H 3.486685 4.080095 3.704435 2.415827 1.824440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184042 -0.987373 -0.191592 2 6 0 -1.460366 -0.108878 0.468277 3 6 0 -0.760709 1.075284 -0.151282 4 1 0 -1.189658 1.992682 0.243277 5 1 0 -0.917442 1.077396 -1.224780 6 1 0 -1.336185 -0.211267 1.532972 7 1 0 -2.326676 -0.921028 -1.254571 8 1 0 -2.661960 -1.812098 0.301759 9 6 0 2.184098 -0.987318 0.191611 10 6 0 1.460330 -0.108906 -0.468267 11 6 0 0.760682 1.075281 0.151255 12 1 0 1.189641 1.992663 -0.243330 13 1 0 0.917414 1.077423 1.224753 14 1 0 1.336074 -0.211378 -1.532946 15 1 0 2.326814 -0.920886 1.254573 16 1 0 2.662021 -1.812053 -0.301717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7361880 2.1894352 1.7851259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7476724673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666335 A.U. after 9 cycles Convg = 0.6691D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018861 -0.000047116 0.000039952 2 6 0.000104117 0.000126635 0.000021730 3 6 0.000067288 -0.000232210 0.000023568 4 1 0.000039619 0.000047580 0.000019525 5 1 0.000041449 0.000112312 -0.000042554 6 1 -0.000043960 -0.000045857 0.000021229 7 1 -0.000006838 0.000015701 -0.000021464 8 1 -0.000022642 0.000023007 -0.000005338 9 6 -0.000018339 -0.000046963 -0.000040143 10 6 -0.000103522 0.000127311 -0.000021738 11 6 -0.000067643 -0.000232618 -0.000023344 12 1 -0.000039835 0.000047351 -0.000019788 13 1 -0.000041295 0.000112488 0.000042628 14 1 0.000043970 -0.000045878 -0.000021273 15 1 0.000006529 0.000015514 0.000021626 16 1 0.000022242 0.000022743 0.000005385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232618 RMS 0.000069919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205152 RMS 0.000044261 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 8 9 10 Trust test= 1.06D+00 RLast= 4.96D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00394 0.00708 0.01748 0.02401 Eigenvalues --- 0.03186 0.03186 0.03453 0.03976 0.04143 Eigenvalues --- 0.04782 0.05429 0.05713 0.09238 0.09865 Eigenvalues --- 0.12762 0.13281 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16192 0.21502 0.21964 Eigenvalues --- 0.22000 0.22688 0.31039 0.31924 0.31993 Eigenvalues --- 0.35469 0.35536 0.35569 0.35702 0.36499 Eigenvalues --- 0.36564 0.36722 0.36738 0.37092 0.37156 Eigenvalues --- 0.62679 0.632511000.000001000.000001000.00000 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=-1.36312068D-06. Quartic linear search produced a step of 0.05578. Iteration 1 RMS(Cart)= 0.00244244 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48618 0.00000 0.00001 0.00001 0.00002 2.48621 R2 2.03062 0.00002 0.00000 0.00005 0.00005 2.03066 R3 2.02824 -0.00001 0.00000 -0.00002 -0.00002 2.02822 R4 2.85068 -0.00006 -0.00011 -0.00019 -0.00030 2.85038 R5 2.03484 0.00003 -0.00001 0.00007 0.00006 2.03490 R6 2.05389 0.00003 0.00003 0.00009 0.00013 2.05402 R7 2.05013 0.00004 -0.00001 0.00013 0.00012 2.05025 R8 2.93130 -0.00021 -0.00008 -0.00073 -0.00081 2.93050 R9 2.48618 0.00000 0.00001 0.00001 0.00002 2.48621 R10 2.03062 0.00002 0.00000 0.00005 0.00005 2.03066 R11 2.02824 -0.00001 0.00000 -0.00002 -0.00002 2.02822 R12 2.85068 -0.00006 -0.00011 -0.00019 -0.00030 2.85038 R13 2.03484 0.00003 -0.00001 0.00007 0.00006 2.03490 R14 2.05389 0.00003 0.00003 0.00009 0.00013 2.05402 R15 2.05013 0.00004 -0.00001 0.00013 0.00012 2.05025 A1 2.12697 -0.00001 0.00000 -0.00007 -0.00007 2.12690 A2 2.12642 0.00001 -0.00001 0.00005 0.00004 2.12646 A3 2.02979 0.00000 0.00002 0.00002 0.00003 2.02982 A4 2.18131 -0.00002 -0.00001 -0.00018 -0.00019 2.18112 A5 2.08963 -0.00005 0.00001 -0.00032 -0.00031 2.08932 A6 2.01224 0.00007 0.00000 0.00051 0.00051 2.01275 A7 1.90757 0.00001 0.00002 -0.00012 -0.00009 1.90748 A8 1.91869 0.00006 -0.00008 0.00103 0.00095 1.91964 A9 1.95497 0.00004 0.00008 0.00041 0.00049 1.95546 A10 1.87607 -0.00001 0.00001 -0.00042 -0.00041 1.87566 A11 1.89261 -0.00007 -0.00010 -0.00083 -0.00093 1.89167 A12 1.91207 -0.00004 0.00007 -0.00013 -0.00007 1.91200 A13 2.12697 -0.00001 0.00000 -0.00007 -0.00007 2.12690 A14 2.12642 0.00001 -0.00001 0.00005 0.00004 2.12646 A15 2.02979 0.00000 0.00002 0.00002 0.00003 2.02982 A16 2.18131 -0.00002 -0.00001 -0.00018 -0.00019 2.18112 A17 2.08963 -0.00005 0.00001 -0.00032 -0.00031 2.08932 A18 2.01224 0.00007 0.00000 0.00051 0.00051 2.01275 A19 1.95497 0.00004 0.00008 0.00041 0.00049 1.95546 A20 1.89261 -0.00007 -0.00010 -0.00083 -0.00094 1.89167 A21 1.91207 -0.00004 0.00007 -0.00013 -0.00007 1.91200 A22 1.90757 0.00001 0.00002 -0.00012 -0.00009 1.90747 A23 1.91869 0.00006 -0.00008 0.00103 0.00095 1.91964 A24 1.87607 -0.00001 0.00001 -0.00042 -0.00041 1.87566 D1 0.00546 0.00000 0.00020 -0.00042 -0.00022 0.00524 D2 -3.13625 -0.00002 -0.00005 -0.00063 -0.00068 -3.13693 D3 -3.13986 0.00004 0.00005 0.00091 0.00096 -3.13890 D4 0.00161 0.00002 -0.00020 0.00070 0.00050 0.00211 D5 2.02482 0.00002 0.00060 -0.00124 -0.00064 2.02418 D6 -0.03040 -0.00001 0.00063 -0.00127 -0.00064 -0.03104 D7 -2.16052 -0.00003 0.00054 -0.00210 -0.00156 -2.16208 D8 -1.11666 0.00003 0.00084 -0.00104 -0.00019 -1.11686 D9 3.11130 0.00000 0.00087 -0.00106 -0.00020 3.11111 D10 0.98119 -0.00002 0.00078 -0.00190 -0.00111 0.98007 D11 1.12204 0.00005 -0.00037 -0.00136 -0.00172 1.12032 D12 -3.05460 0.00004 -0.00035 -0.00180 -0.00216 -3.05675 D13 -1.01186 -0.00003 -0.00037 -0.00285 -0.00322 -1.01507 D14 -3.05460 0.00005 -0.00035 -0.00180 -0.00215 -3.05675 D15 -0.94805 0.00004 -0.00034 -0.00225 -0.00259 -0.95063 D16 1.09469 -0.00003 -0.00035 -0.00330 -0.00365 1.09104 D17 -1.01186 -0.00003 -0.00037 -0.00285 -0.00322 -1.01507 D18 1.09469 -0.00003 -0.00035 -0.00330 -0.00365 1.09104 D19 3.13743 -0.00011 -0.00037 -0.00435 -0.00471 3.13272 D20 0.00547 0.00000 0.00020 -0.00042 -0.00022 0.00525 D21 -3.13626 -0.00002 -0.00005 -0.00061 -0.00066 -3.13692 D22 -3.13984 0.00004 0.00005 0.00089 0.00094 -3.13890 D23 0.00162 0.00002 -0.00020 0.00070 0.00049 0.00211 D24 -2.16063 -0.00003 0.00054 -0.00206 -0.00152 -2.16215 D25 2.02470 0.00002 0.00060 -0.00120 -0.00059 2.02411 D26 -0.03052 -0.00001 0.00063 -0.00123 -0.00060 -0.03111 D27 0.98109 -0.00002 0.00078 -0.00188 -0.00109 0.98000 D28 -1.11676 0.00003 0.00085 -0.00101 -0.00017 -1.11693 D29 3.11121 0.00000 0.00087 -0.00104 -0.00017 3.11104 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005973 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-7.077132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124600 -0.998385 -0.547829 2 6 0 -1.517103 -0.121727 0.222455 3 6 0 -0.725633 1.062749 -0.273256 4 1 0 -1.212827 1.979859 0.047662 5 1 0 -0.705067 1.067290 -1.357996 6 1 0 -1.567969 -0.226212 1.292990 7 1 0 -2.092909 -0.929798 -1.619750 8 1 0 -2.677448 -1.823103 -0.140219 9 6 0 2.124747 -0.998253 0.547829 10 6 0 1.517146 -0.121659 -0.222446 11 6 0 0.725622 1.062777 0.273274 12 1 0 1.212777 1.979911 -0.047636 13 1 0 0.705055 1.067308 1.358014 14 1 0 1.567961 -0.226171 -1.292982 15 1 0 2.093104 -0.929642 1.619749 16 1 0 2.677631 -1.822943 0.140211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315644 0.000000 3 C 2.506147 1.508356 0.000000 4 H 3.171101 2.130681 1.086939 0.000000 5 H 2.634095 2.137987 1.084945 1.751136 0.000000 6 H 2.072367 1.076824 2.196378 2.558070 3.073350 7 H 1.074580 2.092427 2.766358 3.467119 2.446014 8 H 1.073288 2.091079 3.486463 4.079575 3.705083 9 C 4.388327 3.759952 3.612004 4.500968 3.988293 10 C 3.759899 3.066693 2.536822 3.455733 2.764291 11 C 3.611975 2.536819 1.550754 2.156276 2.169777 12 H 4.500947 3.455731 2.156276 2.427475 2.495605 13 H 3.988267 2.764288 2.169777 2.495605 3.060254 14 H 3.845331 3.438761 2.821654 3.794296 2.616089 15 H 4.742589 3.954587 3.936797 4.676092 4.548018 16 H 4.920845 4.527328 4.481114 5.441096 4.694754 6 7 8 9 10 6 H 0.000000 7 H 3.042146 0.000000 8 H 2.415593 1.824470 0.000000 9 C 3.845447 4.742542 4.920860 0.000000 10 C 3.438810 3.954497 4.527283 1.315644 0.000000 11 C 2.821679 3.936752 4.481089 2.506147 1.508356 12 H 3.794312 4.676057 5.441078 3.171076 2.130680 13 H 2.616116 4.547979 4.694731 2.634096 2.137987 14 H 4.064641 3.742170 4.680016 2.072367 1.076824 15 H 3.742331 5.293115 5.162744 1.074580 2.092427 16 H 4.680124 5.162676 5.362417 1.073288 2.091079 11 12 13 14 15 11 C 0.000000 12 H 1.086940 0.000000 13 H 1.084945 1.751136 0.000000 14 H 2.196379 2.558093 3.073349 0.000000 15 H 2.766358 3.467080 2.446016 3.042145 0.000000 16 H 3.486463 4.079556 3.705084 2.415593 1.824470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185769 -0.986370 -0.191529 2 6 0 -1.460020 -0.109717 0.468538 3 6 0 -0.760657 1.074731 -0.150421 4 1 0 -1.188524 1.991859 0.246119 5 1 0 -0.918478 1.079257 -1.223816 6 1 0 -1.334422 -0.214186 1.532898 7 1 0 -2.330510 -0.917799 -1.254106 8 1 0 -2.664205 -1.811068 0.301339 9 6 0 2.185807 -0.986333 0.191541 10 6 0 1.459998 -0.109735 -0.468531 11 6 0 0.760639 1.074729 0.150404 12 1 0 1.188512 1.991846 -0.246156 13 1 0 0.918459 1.079275 1.223799 14 1 0 1.334345 -0.214263 -1.532879 15 1 0 2.330598 -0.917707 1.254108 16 1 0 2.664239 -1.811043 -0.301310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7422394 2.1875659 1.7843889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7445359112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666980 A.U. after 9 cycles Convg = 0.2215D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050438 0.000003555 0.000011347 2 6 0.000033690 0.000022656 -0.000036502 3 6 -0.000039600 -0.000021567 0.000029831 4 1 -0.000013805 0.000012796 -0.000011071 5 1 -0.000011265 -0.000004089 0.000005094 6 1 0.000006362 0.000001835 -0.000001391 7 1 0.000014747 -0.000010078 -0.000005453 8 1 0.000006128 -0.000005353 -0.000004101 9 6 0.000049900 0.000003194 -0.000011569 10 6 -0.000034176 0.000022439 0.000036588 11 6 0.000039966 -0.000021175 -0.000029787 12 1 0.000013682 0.000012918 0.000011027 13 1 0.000011379 -0.000004020 -0.000005122 14 1 -0.000006017 0.000002074 0.000001369 15 1 -0.000014590 -0.000009939 0.000005644 16 1 -0.000005964 -0.000005245 0.000004097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050438 RMS 0.000020106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055020 RMS 0.000012633 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 8 9 10 11 Trust test= 9.11D-01 RLast= 1.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00397 0.00708 0.01747 0.02396 Eigenvalues --- 0.03186 0.03186 0.03440 0.04139 0.04224 Eigenvalues --- 0.04886 0.05430 0.05524 0.09241 0.10094 Eigenvalues --- 0.12766 0.13319 0.15947 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16275 0.21612 0.21963 Eigenvalues --- 0.22000 0.22956 0.31380 0.31924 0.32584 Eigenvalues --- 0.35386 0.35536 0.35569 0.35818 0.36499 Eigenvalues --- 0.36586 0.36722 0.36738 0.37092 0.37146 Eigenvalues --- 0.62679 0.632001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.24488908D-08. Quartic linear search produced a step of -0.08206. Iteration 1 RMS(Cart)= 0.00068211 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48621 0.00002 0.00000 0.00003 0.00003 2.48624 R2 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R3 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R4 2.85038 -0.00003 0.00002 -0.00009 -0.00007 2.85031 R5 2.03490 0.00000 -0.00001 0.00000 0.00000 2.03490 R6 2.05402 0.00001 -0.00001 0.00005 0.00004 2.05406 R7 2.05025 -0.00001 -0.00001 0.00000 -0.00001 2.05024 R8 2.93050 0.00006 0.00007 0.00006 0.00012 2.93062 R9 2.48621 0.00002 0.00000 0.00003 0.00003 2.48624 R10 2.03066 0.00001 0.00000 0.00002 0.00002 2.03068 R11 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R12 2.85038 -0.00003 0.00002 -0.00009 -0.00007 2.85031 R13 2.03490 0.00000 -0.00001 0.00000 0.00000 2.03490 R14 2.05402 0.00001 -0.00001 0.00005 0.00004 2.05406 R15 2.05025 -0.00001 -0.00001 0.00000 -0.00001 2.05024 A1 2.12690 0.00000 0.00001 -0.00002 -0.00001 2.12689 A2 2.12646 0.00001 0.00000 0.00004 0.00003 2.12649 A3 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02980 A4 2.18112 0.00003 0.00002 0.00009 0.00010 2.18122 A5 2.08932 -0.00001 0.00003 -0.00007 -0.00004 2.08927 A6 2.01275 -0.00002 -0.00004 -0.00002 -0.00006 2.01269 A7 1.90748 0.00000 0.00001 0.00003 0.00004 1.90751 A8 1.91964 -0.00001 -0.00008 -0.00002 -0.00009 1.91955 A9 1.95546 0.00001 -0.00004 0.00010 0.00006 1.95552 A10 1.87566 0.00000 0.00003 -0.00015 -0.00011 1.87554 A11 1.89167 0.00000 0.00008 0.00001 0.00009 1.89176 A12 1.91200 0.00000 0.00001 0.00001 0.00001 1.91202 A13 2.12690 0.00000 0.00001 -0.00002 -0.00001 2.12689 A14 2.12646 0.00001 0.00000 0.00004 0.00003 2.12649 A15 2.02982 0.00000 0.00000 -0.00002 -0.00002 2.02980 A16 2.18112 0.00003 0.00002 0.00009 0.00010 2.18122 A17 2.08932 -0.00001 0.00003 -0.00007 -0.00004 2.08927 A18 2.01275 -0.00002 -0.00004 -0.00002 -0.00006 2.01269 A19 1.95546 0.00001 -0.00004 0.00010 0.00006 1.95553 A20 1.89167 0.00000 0.00008 0.00001 0.00009 1.89176 A21 1.91200 0.00000 0.00001 0.00001 0.00001 1.91202 A22 1.90747 0.00000 0.00001 0.00003 0.00004 1.90751 A23 1.91964 -0.00001 -0.00008 -0.00002 -0.00009 1.91955 A24 1.87566 0.00000 0.00003 -0.00015 -0.00011 1.87554 D1 0.00524 0.00002 0.00002 0.00048 0.00050 0.00574 D2 -3.13693 0.00001 0.00006 0.00027 0.00033 -3.13660 D3 -3.13890 -0.00001 -0.00008 0.00010 0.00002 -3.13889 D4 0.00211 -0.00001 -0.00004 -0.00012 -0.00016 0.00196 D5 2.02418 -0.00001 0.00005 -0.00104 -0.00099 2.02319 D6 -0.03104 0.00000 0.00005 -0.00087 -0.00081 -0.03186 D7 -2.16208 0.00000 0.00013 -0.00094 -0.00081 -2.16289 D8 -1.11686 -0.00001 0.00002 -0.00084 -0.00082 -1.11768 D9 3.11111 0.00001 0.00002 -0.00066 -0.00065 3.11046 D10 0.98007 0.00000 0.00009 -0.00073 -0.00064 0.97943 D11 1.12032 -0.00001 0.00014 -0.00060 -0.00046 1.11986 D12 -3.05675 0.00000 0.00018 -0.00049 -0.00031 -3.05707 D13 -1.01507 0.00000 0.00026 -0.00066 -0.00039 -1.01547 D14 -3.05675 0.00000 0.00018 -0.00049 -0.00032 -3.05707 D15 -0.95063 0.00001 0.00021 -0.00038 -0.00017 -0.95081 D16 1.09104 0.00000 0.00030 -0.00055 -0.00025 1.09079 D17 -1.01507 0.00000 0.00026 -0.00066 -0.00039 -1.01547 D18 1.09104 0.00000 0.00030 -0.00055 -0.00025 1.09079 D19 3.13272 0.00000 0.00039 -0.00071 -0.00032 3.13240 D20 0.00525 0.00002 0.00002 0.00048 0.00050 0.00575 D21 -3.13692 0.00001 0.00005 0.00026 0.00032 -3.13660 D22 -3.13890 -0.00001 -0.00008 0.00010 0.00002 -3.13888 D23 0.00211 -0.00001 -0.00004 -0.00011 -0.00016 0.00196 D24 -2.16215 0.00000 0.00012 -0.00092 -0.00079 -2.16294 D25 2.02411 -0.00001 0.00005 -0.00102 -0.00097 2.02314 D26 -0.03111 0.00000 0.00005 -0.00085 -0.00080 -0.03191 D27 0.98000 0.00000 0.00009 -0.00071 -0.00062 0.97938 D28 -1.11693 -0.00001 0.00001 -0.00081 -0.00080 -1.11773 D29 3.11104 0.00001 0.00001 -0.00064 -0.00063 3.11041 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-4.139776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125336 -0.998050 -0.548153 2 6 0 -1.517080 -0.121963 0.222209 3 6 0 -0.725677 1.062626 -0.273230 4 1 0 -1.212974 1.979686 0.047747 5 1 0 -0.705185 1.067332 -1.357968 6 1 0 -1.567367 -0.226996 1.292718 7 1 0 -2.094008 -0.929100 -1.620071 8 1 0 -2.678105 -1.822875 -0.140653 9 6 0 2.125475 -0.997920 0.548155 10 6 0 1.517128 -0.121890 -0.222201 11 6 0 0.725668 1.062658 0.273246 12 1 0 1.212923 1.979743 -0.047725 13 1 0 0.705175 1.067356 1.357983 14 1 0 1.567383 -0.226941 -1.292710 15 1 0 2.094181 -0.928953 1.620073 16 1 0 2.678287 -1.822713 0.140650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 C 2.506196 1.508321 0.000000 4 H 3.170870 2.130691 1.086960 0.000000 5 H 2.634091 2.137886 1.084941 1.751078 0.000000 6 H 2.072356 1.076824 2.196307 2.558319 3.073236 7 H 1.074590 2.092441 2.766457 3.466825 2.446073 8 H 1.073286 2.091111 3.486498 4.079408 3.705073 9 C 4.389908 3.760552 3.612423 4.501310 3.988885 10 C 3.760512 3.066582 2.536900 3.455858 2.764578 11 C 3.612401 2.536898 1.550819 2.156415 2.169843 12 H 4.501295 3.455857 2.156415 2.427775 2.495669 13 H 3.988866 2.764576 2.169843 2.495669 3.060311 14 H 3.845146 3.438010 2.821426 3.794260 2.616097 15 H 4.744503 3.955561 3.937332 4.676501 4.548662 16 H 4.922328 4.527727 4.481457 5.441395 4.695327 6 7 8 9 10 6 H 0.000000 7 H 3.042144 0.000000 8 H 2.415599 1.824466 0.000000 9 C 3.845228 4.744468 4.922335 0.000000 10 C 3.438043 3.955494 4.527690 1.315660 0.000000 11 C 2.821444 3.937299 4.481438 2.506196 1.508321 12 H 3.794272 4.676476 5.441381 3.170852 2.130691 13 H 2.616115 4.548634 4.695309 2.634092 2.137886 14 H 4.063385 3.742456 4.679573 2.072356 1.076824 15 H 3.742572 5.295230 5.164685 1.074590 2.092442 16 H 4.679653 5.164638 5.363774 1.073286 2.091111 11 12 13 14 15 11 C 0.000000 12 H 1.086961 0.000000 13 H 1.084941 1.751078 0.000000 14 H 2.196307 2.558335 3.073236 0.000000 15 H 2.766457 3.466796 2.446074 3.042144 0.000000 16 H 3.486498 4.079393 3.705073 2.415599 1.824466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186582 -0.986027 -0.191363 2 6 0 -1.459959 -0.109948 0.468537 3 6 0 -0.760720 1.074615 -0.150257 4 1 0 -1.188611 1.991691 0.246434 5 1 0 -0.918793 1.079309 -1.223611 6 1 0 -1.333616 -0.214969 1.532754 7 1 0 -2.331858 -0.917089 -1.253854 8 1 0 -2.664877 -1.810832 0.301459 9 6 0 2.186609 -0.986000 0.191372 10 6 0 1.459942 -0.109962 -0.468532 11 6 0 0.760707 1.074613 0.150244 12 1 0 1.188603 1.991681 -0.246460 13 1 0 0.918780 1.079322 1.223598 14 1 0 1.333562 -0.215024 -1.532740 15 1 0 2.331923 -0.917021 1.253855 16 1 0 2.664906 -1.810811 -0.301439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442611 2.1866690 1.7839185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7370927559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691667022 A.U. after 7 cycles Convg = 0.6239D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003205 0.000001596 0.000002156 2 6 0.000002920 0.000003420 -0.000006283 3 6 -0.000005533 -0.000005062 0.000001575 4 1 0.000000596 -0.000001388 0.000000298 5 1 0.000000828 -0.000001693 -0.000001900 6 1 -0.000000148 0.000000654 0.000001079 7 1 -0.000001673 0.000000852 -0.000000206 8 1 0.000000646 0.000001588 0.000000687 9 6 -0.000003253 0.000001548 -0.000002164 10 6 -0.000002765 0.000003588 0.000006278 11 6 0.000005475 -0.000005114 -0.000001479 12 1 -0.000000710 -0.000001459 -0.000000399 13 1 -0.000000753 -0.000001626 0.000001916 14 1 0.000000249 0.000000728 -0.000001085 15 1 0.000001670 0.000000855 0.000000203 16 1 -0.000000754 0.000001513 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 RMS 0.000002534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009853 RMS 0.000002147 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 8 9 10 11 12 Trust test= 1.01D+00 RLast= 3.04D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00403 0.00708 0.01747 0.02373 Eigenvalues --- 0.03186 0.03186 0.03495 0.04138 0.04401 Eigenvalues --- 0.05065 0.05430 0.05541 0.09242 0.10110 Eigenvalues --- 0.12766 0.13287 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16084 0.16240 0.21393 0.21963 Eigenvalues --- 0.22000 0.22918 0.29969 0.31924 0.32592 Eigenvalues --- 0.35451 0.35536 0.35569 0.35989 0.36499 Eigenvalues --- 0.36614 0.36722 0.36770 0.37092 0.37143 Eigenvalues --- 0.62679 0.639431000.000001000.000001000.00000 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 0.01028. Iteration 1 RMS(Cart)= 0.00015560 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R4 2.85031 -0.00001 0.00000 -0.00003 -0.00003 2.85028 R5 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R7 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R8 2.93062 0.00000 0.00000 0.00000 0.00000 2.93062 R9 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R12 2.85031 -0.00001 0.00000 -0.00003 -0.00003 2.85028 R13 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R15 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 A1 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A2 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A3 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A4 2.18122 0.00000 0.00000 0.00001 0.00001 2.18123 A5 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A6 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A7 1.90751 0.00000 0.00000 -0.00001 0.00000 1.90751 A8 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A9 1.95552 0.00000 0.00000 -0.00002 -0.00002 1.95551 A10 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A11 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A12 1.91202 0.00000 0.00000 0.00001 0.00001 1.91202 A13 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A14 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A15 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A16 2.18122 0.00000 0.00000 0.00001 0.00001 2.18123 A17 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A18 2.01269 0.00000 0.00000 -0.00001 -0.00001 2.01268 A19 1.95553 0.00000 0.00000 -0.00002 -0.00002 1.95551 A20 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A21 1.91202 0.00000 0.00000 0.00001 0.00001 1.91202 A22 1.90751 0.00000 0.00000 -0.00001 0.00000 1.90751 A23 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A24 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 D1 0.00574 0.00000 0.00001 -0.00002 -0.00002 0.00573 D2 -3.13660 0.00000 0.00000 -0.00004 -0.00004 -3.13664 D3 -3.13889 0.00000 0.00000 0.00002 0.00002 -3.13887 D4 0.00196 0.00000 0.00000 0.00000 -0.00001 0.00195 D5 2.02319 0.00000 -0.00001 -0.00020 -0.00021 2.02298 D6 -0.03186 0.00000 -0.00001 -0.00021 -0.00022 -0.03208 D7 -2.16289 0.00000 -0.00001 -0.00021 -0.00022 -2.16311 D8 -1.11768 0.00000 -0.00001 -0.00018 -0.00019 -1.11786 D9 3.11046 0.00000 -0.00001 -0.00019 -0.00020 3.11026 D10 0.97943 0.00000 -0.00001 -0.00019 -0.00020 0.97923 D11 1.11986 0.00000 0.00000 0.00010 0.00010 1.11996 D12 -3.05707 0.00000 0.00000 0.00009 0.00008 -3.05698 D13 -1.01547 0.00000 0.00000 0.00011 0.00010 -1.01536 D14 -3.05707 0.00000 0.00000 0.00009 0.00008 -3.05698 D15 -0.95081 0.00000 0.00000 0.00007 0.00007 -0.95074 D16 1.09079 0.00000 0.00000 0.00009 0.00009 1.09088 D17 -1.01547 0.00000 0.00000 0.00011 0.00010 -1.01536 D18 1.09079 0.00000 0.00000 0.00009 0.00009 1.09088 D19 3.13240 0.00000 0.00000 0.00011 0.00011 3.13250 D20 0.00575 0.00000 0.00001 -0.00002 -0.00002 0.00573 D21 -3.13660 0.00000 0.00000 -0.00004 -0.00004 -3.13664 D22 -3.13888 0.00000 0.00000 0.00001 0.00001 -3.13886 D23 0.00196 0.00000 0.00000 -0.00001 -0.00001 0.00195 D24 -2.16294 0.00000 -0.00001 -0.00020 -0.00020 -2.16314 D25 2.02314 0.00000 -0.00001 -0.00018 -0.00019 2.02294 D26 -0.03191 0.00000 -0.00001 -0.00020 -0.00020 -0.03212 D27 0.97938 0.00000 -0.00001 -0.00018 -0.00018 0.97920 D28 -1.11773 0.00000 -0.00001 -0.00017 -0.00017 -1.11790 D29 3.11041 0.00000 -0.00001 -0.00018 -0.00019 3.11022 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.495545D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0733 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(3,4) 1.087 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R8 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,15) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,16) 1.0733 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5083 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(11,12) 1.087 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8618 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.839 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9748 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7065 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.3187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.2923 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.9821 -DE/DX = 0.0 ! ! A9 A(2,3,11) 112.0432 -DE/DX = 0.0 ! ! A10 A(4,3,5) 107.4607 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3899 -DE/DX = 0.0 ! ! A12 A(5,3,11) 109.5504 -DE/DX = 0.0 ! ! A13 A(10,9,15) 121.8618 -DE/DX = 0.0 ! ! A14 A(10,9,16) 121.839 -DE/DX = 0.0 ! ! A15 A(15,9,16) 116.299 -DE/DX = 0.0 ! ! A16 A(9,10,11) 124.9748 -DE/DX = 0.0 ! ! A17 A(9,10,14) 119.7065 -DE/DX = 0.0 ! ! A18 A(11,10,14) 115.3187 -DE/DX = 0.0 ! ! A19 A(3,11,10) 112.0433 -DE/DX = 0.0 ! ! A20 A(3,11,12) 108.3899 -DE/DX = 0.0 ! ! A21 A(3,11,13) 109.5504 -DE/DX = 0.0 ! ! A22 A(10,11,12) 109.2923 -DE/DX = 0.0 ! ! A23 A(10,11,13) 109.9821 -DE/DX = 0.0 ! ! A24 A(12,11,13) 107.4606 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3291 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -179.714 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8449 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.1121 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 115.9205 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) -1.8253 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -123.9242 -DE/DX = 0.0 ! ! D8 D(6,2,3,4) -64.0382 -DE/DX = 0.0 ! ! D9 D(6,2,3,5) 178.2161 -DE/DX = 0.0 ! ! D10 D(6,2,3,11) 56.1172 -DE/DX = 0.0 ! ! D11 D(2,3,11,10) 64.1632 -DE/DX = 0.0 ! ! D12 D(2,3,11,12) -175.157 -DE/DX = 0.0 ! ! D13 D(2,3,11,13) -58.1819 -DE/DX = 0.0 ! ! D14 D(4,3,11,10) -175.157 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -54.4772 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 62.4979 -DE/DX = 0.0 ! ! D17 D(5,3,11,10) -58.1819 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) 62.4979 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) 179.473 -DE/DX = 0.0 ! ! D20 D(15,9,10,11) 0.3295 -DE/DX = 0.0 ! ! D21 D(15,9,10,14) -179.7139 -DE/DX = 0.0 ! ! D22 D(16,9,10,11) -179.8443 -DE/DX = 0.0 ! ! D23 D(16,9,10,14) 0.1122 -DE/DX = 0.0 ! ! D24 D(9,10,11,3) -123.9273 -DE/DX = 0.0 ! ! D25 D(9,10,11,12) 115.9173 -DE/DX = 0.0 ! ! D26 D(9,10,11,13) -1.8284 -DE/DX = 0.0 ! ! D27 D(14,10,11,3) 56.1144 -DE/DX = 0.0 ! ! D28 D(14,10,11,12) -64.041 -DE/DX = 0.0 ! ! D29 D(14,10,11,13) 178.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125336 -0.998050 -0.548153 2 6 0 -1.517080 -0.121963 0.222209 3 6 0 -0.725677 1.062626 -0.273230 4 1 0 -1.212974 1.979686 0.047747 5 1 0 -0.705185 1.067332 -1.357968 6 1 0 -1.567367 -0.226996 1.292718 7 1 0 -2.094008 -0.929100 -1.620071 8 1 0 -2.678105 -1.822875 -0.140653 9 6 0 2.125475 -0.997920 0.548155 10 6 0 1.517128 -0.121890 -0.222201 11 6 0 0.725668 1.062658 0.273246 12 1 0 1.212923 1.979743 -0.047725 13 1 0 0.705175 1.067356 1.357983 14 1 0 1.567383 -0.226941 -1.292710 15 1 0 2.094181 -0.928953 1.620073 16 1 0 2.678287 -1.822713 0.140650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 C 2.506196 1.508321 0.000000 4 H 3.170870 2.130691 1.086960 0.000000 5 H 2.634091 2.137886 1.084941 1.751078 0.000000 6 H 2.072356 1.076824 2.196307 2.558319 3.073236 7 H 1.074590 2.092441 2.766457 3.466825 2.446073 8 H 1.073286 2.091111 3.486498 4.079408 3.705073 9 C 4.389908 3.760552 3.612423 4.501310 3.988885 10 C 3.760512 3.066582 2.536900 3.455858 2.764578 11 C 3.612401 2.536898 1.550819 2.156415 2.169843 12 H 4.501295 3.455857 2.156415 2.427775 2.495669 13 H 3.988866 2.764576 2.169843 2.495669 3.060311 14 H 3.845146 3.438010 2.821426 3.794260 2.616097 15 H 4.744503 3.955561 3.937332 4.676501 4.548662 16 H 4.922328 4.527727 4.481457 5.441395 4.695327 6 7 8 9 10 6 H 0.000000 7 H 3.042144 0.000000 8 H 2.415599 1.824466 0.000000 9 C 3.845228 4.744468 4.922335 0.000000 10 C 3.438043 3.955494 4.527690 1.315660 0.000000 11 C 2.821444 3.937299 4.481438 2.506196 1.508321 12 H 3.794272 4.676476 5.441381 3.170852 2.130691 13 H 2.616115 4.548634 4.695309 2.634092 2.137886 14 H 4.063385 3.742456 4.679573 2.072356 1.076824 15 H 3.742572 5.295230 5.164685 1.074590 2.092442 16 H 4.679653 5.164638 5.363774 1.073286 2.091111 11 12 13 14 15 11 C 0.000000 12 H 1.086961 0.000000 13 H 1.084941 1.751078 0.000000 14 H 2.196307 2.558335 3.073236 0.000000 15 H 2.766457 3.466796 2.446074 3.042144 0.000000 16 H 3.486498 4.079393 3.705073 2.415599 1.824466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186582 -0.986027 -0.191363 2 6 0 -1.459959 -0.109948 0.468537 3 6 0 -0.760720 1.074615 -0.150257 4 1 0 -1.188611 1.991691 0.246434 5 1 0 -0.918793 1.079309 -1.223611 6 1 0 -1.333616 -0.214969 1.532754 7 1 0 -2.331858 -0.917089 -1.253854 8 1 0 -2.664877 -1.810832 0.301459 9 6 0 2.186609 -0.986000 0.191372 10 6 0 1.459942 -0.109962 -0.468532 11 6 0 0.760707 1.074613 0.150244 12 1 0 1.188603 1.991681 -0.246460 13 1 0 0.918780 1.079322 1.223598 14 1 0 1.333562 -0.215024 -1.532740 15 1 0 2.331923 -0.917021 1.253855 16 1 0 2.664906 -1.810811 -0.301439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442611 2.1866690 1.7839185 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35709 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44019 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84679 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01702 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12276 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23005 1.27926 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48704 1.62135 1.62820 1.65837 Alpha virt. eigenvalues -- 1.72967 1.76960 1.97845 2.18688 2.25557 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187655 0.549008 -0.078346 0.000534 0.001954 -0.040204 2 C 0.549008 5.266726 0.267093 -0.048813 -0.050528 0.398150 3 C -0.078346 0.267093 5.458618 0.387699 0.391220 -0.041261 4 H 0.000534 -0.048813 0.387699 0.503816 -0.023225 -0.000155 5 H 0.001954 -0.050528 0.391220 -0.023225 0.501011 0.002267 6 H -0.040204 0.398150 -0.041261 -0.000155 0.002267 0.461021 7 H 0.399978 -0.055068 -0.001964 0.000080 0.002358 0.002328 8 H 0.396372 -0.051144 0.002630 -0.000064 0.000056 -0.002165 9 C -0.000064 0.000696 0.000847 -0.000049 0.000080 0.000060 10 C 0.000696 0.001760 -0.090291 0.003922 -0.001257 0.000186 11 C 0.000847 -0.090292 0.248412 -0.045025 -0.041199 -0.000403 12 H -0.000049 0.003922 -0.045024 -0.001408 -0.001295 -0.000024 13 H 0.000080 -0.001257 -0.041199 -0.001295 0.002908 0.001945 14 H 0.000060 0.000186 -0.000403 -0.000024 0.001945 0.000019 15 H 0.000000 0.000027 0.000001 0.000000 0.000004 0.000028 16 H 0.000004 0.000006 -0.000071 0.000001 0.000001 0.000001 7 8 9 10 11 12 1 C 0.399978 0.396372 -0.000064 0.000696 0.000847 -0.000049 2 C -0.055068 -0.051144 0.000696 0.001760 -0.090292 0.003922 3 C -0.001964 0.002630 0.000847 -0.090291 0.248412 -0.045024 4 H 0.000080 -0.000064 -0.000049 0.003922 -0.045025 -0.001408 5 H 0.002358 0.000056 0.000080 -0.001257 -0.041199 -0.001295 6 H 0.002328 -0.002165 0.000060 0.000186 -0.000403 -0.000024 7 H 0.472003 -0.021818 0.000000 0.000027 0.000001 0.000000 8 H -0.021818 0.467186 0.000004 0.000006 -0.000071 0.000001 9 C 0.000000 0.000004 5.187655 0.549008 -0.078346 0.000534 10 C 0.000027 0.000006 0.549008 5.266725 0.267092 -0.048813 11 C 0.000001 -0.000071 -0.078346 0.267092 5.458620 0.387699 12 H 0.000000 0.000001 0.000534 -0.048813 0.387699 0.503816 13 H 0.000004 0.000001 0.001954 -0.050528 0.391220 -0.023225 14 H 0.000028 0.000001 -0.040204 0.398150 -0.041261 -0.000154 15 H 0.000000 0.000000 0.399978 -0.055068 -0.001964 0.000080 16 H 0.000000 0.000000 0.396372 -0.051144 0.002630 -0.000064 13 14 15 16 1 C 0.000080 0.000060 0.000000 0.000004 2 C -0.001257 0.000186 0.000027 0.000006 3 C -0.041199 -0.000403 0.000001 -0.000071 4 H -0.001295 -0.000024 0.000000 0.000001 5 H 0.002908 0.001945 0.000004 0.000001 6 H 0.001945 0.000019 0.000028 0.000001 7 H 0.000004 0.000028 0.000000 0.000000 8 H 0.000001 0.000001 0.000000 0.000000 9 C 0.001954 -0.040204 0.399978 0.396372 10 C -0.050528 0.398150 -0.055068 -0.051144 11 C 0.391220 -0.041261 -0.001964 0.002630 12 H -0.023225 -0.000154 0.000080 -0.000064 13 H 0.501011 0.002267 0.002358 0.000056 14 H 0.002267 0.461021 0.002328 -0.002165 15 H 0.002358 0.002328 0.472003 -0.021818 16 H 0.000056 -0.002165 -0.021818 0.467187 Mulliken atomic charges: 1 1 C -0.418525 2 C -0.190471 3 C -0.457963 4 H 0.224005 5 H 0.213698 6 H 0.218207 7 H 0.202043 8 H 0.209004 9 C -0.418525 10 C -0.190470 11 C -0.457962 12 H 0.224006 13 H 0.213699 14 H 0.218207 15 H 0.202043 16 H 0.209004 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 2 C 0.027736 3 C -0.020260 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.007478 10 C 0.027736 11 C -0.020258 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7351 YY= -38.3903 ZZ= -36.3678 XY= 0.0000 XZ= 0.6190 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9040 YY= 0.4407 ZZ= 2.4633 XY= 0.0000 XZ= 0.6190 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 1.2380 ZZZ= 0.0000 XYY= -0.0001 XXY= -8.2168 XXZ= 0.0004 XZZ= -0.0001 YZZ= -0.8673 YYZ= -0.0001 XYZ= 0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1526 YYYY= -250.3118 ZZZZ= -92.9479 XXXY= -0.0006 XXXZ= 8.4464 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= 3.2489 ZZZY= 0.0003 XXYY= -136.6630 XXZZ= -121.0211 YYZZ= -59.6729 XXYZ= 0.0000 YYXZ= -3.8710 ZZXY= 0.0001 N-N= 2.187370927559D+02 E-N=-9.757251615795D+02 KE= 2.312791983703D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt rhf/3-21 g geom=connectivity||Title Card Required||0,1|C,-2.1253364497,-0.99805 04049,-0.548152993|C,-1.51708032,-0.1219630527,0.2222092271|C,-0.72567 7438,1.06262639,-0.2732304371|H,-1.2129742023,1.9796859406,0.047747056 6|H,-0.705184565,1.0673322897,-1.3579679289|H,-1.5673673829,-0.2269964 126,1.2927180771|H,-2.0940079025,-0.9291002531,-1.6200706792|H,-2.6781 048214,-1.8228745523,-0.1406534788|C,2.1254748568,-0.9979204654,0.5481 551683|C,1.5171284777,-0.1218903625,-0.2222008644|C,0.7256682982,1.062 6581714,0.2732458915|H,1.2129229475,1.9797427414,-0.0477249421|H,0.705 1751631,1.0673558025,1.3579833931|H,1.5673828898,-0.2269406117,-1.2927 095803|H,2.0941812506,-0.928952692,1.6200727473|H,2.6782871982,-1.8227 125284,0.1406503427||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691667 |RMSD=6.239e-009|RMSF=2.534e-006|Thermal=0.|Dipole=-0.0000045,0.149659 ,0.0000014|PG=C01 [X(C6H10)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 16:48:53 2011.