Entering Link 1 = C:\G03W\l1.exe PID= 1096. 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 17-Mar-2011 ****************************************** %chk=Gauche4.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Gauche 4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31647 B2 1.50925 B3 1.5532 B4 1.50845 B5 1.31631 B6 1.07346 B7 1.07448 B8 1.07727 B9 1.08364 B10 1.08672 B11 1.08437 B12 1.08717 B13 1.07508 B14 1.07349 B15 1.07482 A1 125.03075 A2 111.86719 A3 111.76971 A4 124.53072 A5 121.84551 A6 121.7823 A7 119.6733 A8 110.2843 A9 109.06431 A10 109.3191 A11 108.64507 A12 115.54891 A13 121.77962 A14 121.96259 D1 102.62 D2 67.6753 D3 120.82408 D4 179.85171 D5 -0.33103 D6 -179.66056 D7 -135.65254 D8 -17.3607 D9 -170.62534 D10 -53.54792 D11 -58.22707 D12 -179.41618 D13 0.64534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,8) 1.0745 estimate D2E/DX2 ! ! R4 R(2,3) 1.5093 estimate D2E/DX2 ! ! R5 R(2,9) 1.0773 estimate D2E/DX2 ! ! R6 R(3,4) 1.5532 estimate D2E/DX2 ! ! R7 R(3,10) 1.0836 estimate D2E/DX2 ! ! R8 R(3,11) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.5084 estimate D2E/DX2 ! ! R10 R(4,12) 1.0844 estimate D2E/DX2 ! ! R11 R(4,13) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3163 estimate D2E/DX2 ! ! R13 R(5,14) 1.0751 estimate D2E/DX2 ! ! R14 R(6,15) 1.0735 estimate D2E/DX2 ! ! R15 R(6,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8455 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.7823 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.372 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.0307 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6733 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.2952 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.8672 estimate D2E/DX2 ! ! A8 A(2,3,10) 110.2843 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.0643 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.187 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.4612 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.8756 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.7697 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.3191 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.6451 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.7436 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.7288 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.5327 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.5307 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5489 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.9136 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.7796 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.9626 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2578 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.8517 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.1912 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -0.331 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.9916 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 102.62 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -135.6525 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -17.3607 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -77.7062 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 44.0213 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 162.3131 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 67.6753 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -170.6253 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -53.5479 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -54.6811 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 67.0183 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -175.9043 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -171.9914 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -50.292 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 66.7854 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 120.8241 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -58.2271 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -0.6303 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -179.6814 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -118.5826 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 62.3663 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.4162 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.6453 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.4038 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.6577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316468 3 6 0 1.235842 0.000000 2.182802 4 6 0 1.528767 1.406627 2.772753 5 6 0 0.479166 1.823558 3.772709 6 6 0 0.723950 2.119941 5.031643 7 1 0 -0.911870 -0.002360 -0.566389 8 1 0 0.913349 0.005277 -0.565919 9 1 0 -0.935981 -0.005545 1.849773 10 1 0 1.126228 -0.710495 2.993635 11 1 0 2.089215 -0.306476 1.583819 12 1 0 2.504206 1.400968 3.246394 13 1 0 1.564746 2.124884 1.957424 14 1 0 -0.528939 1.855712 3.400583 15 1 0 -0.059695 2.403115 5.708472 16 1 0 1.717993 2.093230 5.439554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316468 0.000000 3 C 2.508372 1.509252 0.000000 4 C 3.464663 2.537025 1.553205 0.000000 5 C 4.217617 3.096463 2.534901 1.508445 0.000000 6 C 5.507784 4.338293 3.587768 2.501826 1.316312 7 H 1.073457 2.092047 3.488657 4.369419 4.908842 8 H 1.074476 2.092275 2.767580 3.672772 4.724230 9 H 2.073101 1.077267 2.197215 2.986822 3.007647 10 H 3.276438 2.141514 1.083637 2.166341 2.728932 11 H 2.639551 2.128432 1.086717 2.159256 3.452614 12 H 4.332763 3.458088 2.168568 1.084365 2.134567 13 H 3.285585 2.715582 2.161968 1.087175 2.136478 14 H 3.909912 2.840243 2.835685 2.197727 1.075075 15 H 6.193964 5.006819 4.459118 3.483483 2.091277 16 H 6.076336 4.932844 3.901348 2.760264 2.094228 6 7 8 9 10 6 C 0.000000 7 H 6.206290 0.000000 8 H 5.986684 1.825235 0.000000 9 H 4.171014 2.416284 3.042319 0.000000 10 H 3.510936 4.162820 3.637042 2.461316 0.000000 11 H 4.431584 3.704375 2.470066 3.051737 1.754468 12 H 2.621708 5.308128 4.360334 3.970355 2.533967 13 H 3.187128 4.126551 3.359213 3.286936 3.050477 14 H 2.073621 4.397265 4.608410 2.456618 3.080682 15 H 1.073492 6.773950 6.787079 4.632395 4.297828 16 H 1.074815 6.883243 6.408799 4.933048 3.767437 11 12 13 14 15 11 H 0.000000 12 H 2.419037 0.000000 13 H 2.515186 1.751594 0.000000 14 H 3.851028 3.070918 2.557084 0.000000 15 H 5.382608 3.693200 4.097144 2.417890 0.000000 16 H 4.556653 2.430496 3.485645 3.043439 1.824424 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 2.712168 -0.352001 -0.284116 2 6 0 1.548102 -0.423081 0.326609 3 6 0 0.609328 0.739247 0.540003 4 6 0 -0.580117 0.713056 -0.458486 5 6 0 -1.503412 -0.451096 -0.198330 6 6 0 -2.782898 -0.338774 0.089728 7 1 0 3.341490 -1.213091 -0.405719 8 1 0 3.082565 0.571089 -0.690575 9 1 0 1.209826 -1.366499 0.721624 10 1 0 0.224307 0.730123 1.552893 11 1 0 1.156273 1.667707 0.399406 12 1 0 -1.132739 1.642948 -0.382609 13 1 0 -0.184287 0.648831 -1.469003 14 1 0 -1.047795 -1.423720 -0.245251 15 1 0 -3.398040 -1.198564 0.276138 16 1 0 -3.270619 0.617073 0.150647 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2664206 1.6344542 1.5392415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3904151305 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) = -231.691012182 A.U. after 12 cycles Convg = 0.2452D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17273 -11.17140 -11.16791 -11.16761 -11.15871 Alpha occ. eigenvalues -- -11.15701 -1.10016 -1.05158 -0.97628 -0.86667 Alpha occ. eigenvalues -- -0.77540 -0.73795 -0.65776 -0.64076 -0.61209 Alpha occ. eigenvalues -- -0.56872 -0.55735 -0.53236 -0.51129 -0.47406 Alpha occ. eigenvalues -- -0.45818 -0.37223 -0.35277 Alpha virt. eigenvalues -- 0.18292 0.19139 0.28025 0.29576 0.31121 Alpha virt. eigenvalues -- 0.32370 0.33504 0.34333 0.35620 0.37834 Alpha virt. eigenvalues -- 0.38229 0.40316 0.44873 0.50118 0.52736 Alpha virt. eigenvalues -- 0.58228 0.61610 0.84893 0.89758 0.94284 Alpha virt. eigenvalues -- 0.94684 0.98764 1.00969 1.02433 1.03223 Alpha virt. eigenvalues -- 1.08637 1.10060 1.11728 1.11932 1.13380 Alpha virt. eigenvalues -- 1.19714 1.20579 1.28330 1.30813 1.33254 Alpha virt. eigenvalues -- 1.34825 1.37491 1.39828 1.42186 1.42941 Alpha virt. eigenvalues -- 1.44060 1.45510 1.62990 1.64216 1.68862 Alpha virt. eigenvalues -- 1.72383 1.76733 1.99124 2.09701 2.35813 Alpha virt. eigenvalues -- 2.49613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195069 0.541826 -0.079914 0.000316 0.000160 0.000000 2 C 0.541826 5.296612 0.266789 -0.094198 0.001260 0.000107 3 C -0.079914 0.266789 5.460647 0.249870 -0.091318 0.000767 4 C 0.000316 -0.094198 0.249870 5.457928 0.265620 -0.079084 5 C 0.000160 0.001260 -0.091318 0.265620 5.291340 0.546584 6 C 0.000000 0.000107 0.000767 -0.079084 0.546584 5.191125 7 H 0.396673 -0.051070 0.002511 -0.000064 0.000002 0.000000 8 H 0.399640 -0.055116 -0.001844 0.000099 -0.000001 0.000000 9 H -0.041777 0.398708 -0.040045 0.000131 0.001041 0.000048 10 H 0.001774 -0.044495 0.383796 -0.045779 -0.000215 0.000844 11 H 0.000713 -0.051073 0.392153 -0.039839 0.003822 -0.000035 12 H -0.000030 0.003859 -0.038285 0.391556 -0.050819 0.001573 13 H 0.001763 -0.000760 -0.047715 0.381955 -0.047257 0.000633 14 H 0.000169 0.002267 -0.001699 -0.039490 0.397334 -0.040463 15 H 0.000000 0.000002 -0.000074 0.002651 -0.051920 0.396499 16 H 0.000000 0.000000 0.000026 -0.001859 -0.054651 0.399886 7 8 9 10 11 12 1 C 0.396673 0.399640 -0.041777 0.001774 0.000713 -0.000030 2 C -0.051070 -0.055116 0.398708 -0.044495 -0.051073 0.003859 3 C 0.002511 -0.001844 -0.040045 0.383796 0.392153 -0.038285 4 C -0.000064 0.000099 0.000131 -0.045779 -0.039839 0.391556 5 C 0.000002 -0.000001 0.001041 -0.000215 0.003822 -0.050819 6 C 0.000000 0.000000 0.000048 0.000844 -0.000035 0.001573 7 H 0.464577 -0.021524 -0.002070 -0.000056 0.000050 0.000001 8 H -0.021524 0.469463 0.002304 0.000043 0.002195 -0.000004 9 H -0.002070 0.002304 0.458241 -0.001088 0.002237 -0.000042 10 H -0.000056 0.000043 -0.001088 0.497049 -0.021995 -0.000254 11 H 0.000050 0.002195 0.002237 -0.021995 0.495494 -0.002588 12 H 0.000001 -0.000004 -0.000042 -0.000254 -0.002588 0.496353 13 H -0.000016 0.000151 0.000233 0.003258 -0.000342 -0.022403 14 H -0.000002 0.000001 0.000473 0.000413 -0.000020 0.002166 15 H 0.000000 0.000000 -0.000001 -0.000010 0.000001 0.000067 16 H 0.000000 0.000000 0.000000 0.000044 -0.000002 0.002338 13 14 15 16 1 C 0.001763 0.000169 0.000000 0.000000 2 C -0.000760 0.002267 0.000002 0.000000 3 C -0.047715 -0.001699 -0.000074 0.000026 4 C 0.381955 -0.039490 0.002651 -0.001859 5 C -0.047257 0.397334 -0.051920 -0.054651 6 C 0.000633 -0.040463 0.396499 0.399886 7 H -0.000016 -0.000002 0.000000 0.000000 8 H 0.000151 0.000001 0.000000 0.000000 9 H 0.000233 0.000473 -0.000001 0.000000 10 H 0.003258 0.000413 -0.000010 0.000044 11 H -0.000342 -0.000020 0.000001 -0.000002 12 H -0.022403 0.002166 0.000067 0.002338 13 H 0.502310 -0.000104 -0.000063 0.000076 14 H -0.000104 0.453619 -0.001957 0.002246 15 H -0.000063 -0.001957 0.467514 -0.021756 16 H 0.000076 0.002246 -0.021756 0.469590 Mulliken atomic charges: 1 1 C -0.416381 2 C -0.214719 3 C -0.455665 4 C -0.449810 5 C -0.210983 6 C -0.418485 7 H 0.210990 8 H 0.204594 9 H 0.221607 10 H 0.226671 11 H 0.219230 12 H 0.216514 13 H 0.228282 14 H 0.225046 15 H 0.209048 16 H 0.204061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000797 2 C 0.006888 3 C -0.009764 4 C -0.005014 5 C 0.014063 6 C -0.005377 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 821.1129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 0.1370 Z= 0.0276 Tot= 0.1467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8176 YY= -36.6453 ZZ= -41.4980 XY= -0.3381 XZ= -1.9517 YZ= -0.7116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1693 YY= 2.3417 ZZ= -2.5110 XY= -0.3381 XZ= -1.9517 YZ= -0.7116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6681 YYY= -1.4077 ZZZ= 0.4098 XYY= 0.0068 XXY= -0.4200 XXZ= -2.4635 XZZ= 1.4909 YZZ= 1.3494 YYZ= 0.5477 XYZ= -0.1840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.5954 YYYY= -143.1759 ZZZZ= -91.4778 XXXY= -4.7644 XXXZ= -31.8781 YYYX= -0.6058 YYYZ= -1.7689 ZZZX= -2.0723 ZZZY= -0.8958 XXYY= -158.0612 XXZZ= -182.5221 YYZZ= -42.0293 XXYZ= -3.0746 YYXZ= -2.0430 ZZXY= -0.1761 N-N= 2.163904151305D+02 E-N=-9.709672035676D+02 KE= 2.312862604925D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522398 0.000796546 0.001042897 2 6 -0.003693749 -0.003037988 0.002611656 3 6 0.005019939 0.001736569 -0.006184693 4 6 -0.000255564 0.001068378 0.000951633 5 6 0.001321686 -0.000303550 0.000733607 6 6 -0.000940871 -0.000053088 0.000221073 7 1 0.000132341 0.000677017 0.000060765 8 1 0.000239873 -0.000968263 -0.000282960 9 1 -0.000110932 0.000286081 -0.001873414 10 1 -0.000256658 0.000192217 0.000690424 11 1 -0.000731935 -0.000022747 0.000980314 12 1 -0.000101801 -0.000254975 0.000814654 13 1 -0.000575430 -0.001692514 -0.000043606 14 1 -0.000520402 0.001515992 0.000467380 15 1 0.000025924 -0.000016335 0.000099917 16 1 -0.000074820 0.000076661 -0.000289646 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184693 RMS 0.001565560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003268117 RMS 0.000934560 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 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27380 0.31426 0.31507 Eigenvalues --- 0.35141 0.35195 0.35472 0.35558 0.36327 Eigenvalues --- 0.36596 0.36628 0.36670 0.36792 0.36797 Eigenvalues --- 0.62820 0.628591000.000001000.000001000.00000 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=-6.78525084D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04701513 RMS(Int)= 0.00099301 Iteration 2 RMS(Cart)= 0.00132680 RMS(Int)= 0.00005605 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00005604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 -0.00082 0.00000 -0.00131 -0.00131 2.48646 R2 2.02854 -0.00015 0.00000 -0.00040 -0.00040 2.02814 R3 2.03047 0.00035 0.00000 0.00095 0.00095 2.03141 R4 2.85207 0.00149 0.00000 0.00472 0.00472 2.85680 R5 2.03574 -0.00083 0.00000 -0.00229 -0.00229 2.03345 R6 2.93513 0.00122 0.00000 0.00444 0.00444 2.93957 R7 2.04778 0.00042 0.00000 0.00117 0.00117 2.04895 R8 2.05360 -0.00111 0.00000 -0.00314 -0.00314 2.05045 R9 2.85055 0.00129 0.00000 0.00407 0.00407 2.85462 R10 2.04915 0.00027 0.00000 0.00075 0.00075 2.04990 R11 2.05446 -0.00110 0.00000 -0.00314 -0.00314 2.05133 R12 2.48747 -0.00015 0.00000 -0.00024 -0.00024 2.48723 R13 2.03160 0.00037 0.00000 0.00101 0.00101 2.03261 R14 2.02861 0.00004 0.00000 0.00011 0.00011 2.02871 R15 2.03111 -0.00018 0.00000 -0.00049 -0.00049 2.03061 A1 2.12661 -0.00005 0.00000 -0.00033 -0.00033 2.12627 A2 2.12550 0.00015 0.00000 0.00091 0.00090 2.12641 A3 2.03107 -0.00009 0.00000 -0.00057 -0.00058 2.03050 A4 2.18220 -0.00250 0.00000 -0.01128 -0.01139 2.17081 A5 2.08869 -0.00047 0.00000 -0.00496 -0.00508 2.08362 A6 2.01228 0.00296 0.00000 0.01638 0.01626 2.02854 A7 1.95245 0.00198 0.00000 0.00968 0.00957 1.96202 A8 1.92482 -0.00076 0.00000 -0.01085 -0.01083 1.91399 A9 1.90353 -0.00013 0.00000 0.00997 0.00982 1.91335 A10 1.90567 -0.00138 0.00000 -0.01572 -0.01571 1.88996 A11 1.89301 -0.00002 0.00000 0.00836 0.00821 1.90121 A12 1.88278 0.00028 0.00000 -0.00141 -0.00134 1.88144 A13 1.95075 0.00327 0.00000 0.01450 0.01452 1.96527 A14 1.90798 -0.00096 0.00000 -0.00552 -0.00551 1.90247 A15 1.89621 -0.00166 0.00000 -0.00976 -0.00979 1.88643 A16 1.91539 -0.00126 0.00000 -0.00651 -0.00649 1.90890 A17 1.91513 -0.00044 0.00000 0.00141 0.00145 1.91657 A18 1.87680 0.00096 0.00000 0.00552 0.00549 1.88229 A19 2.17347 0.00051 0.00000 0.00236 0.00229 2.17576 A20 2.01671 0.00079 0.00000 0.00545 0.00538 2.02209 A21 2.09289 -0.00129 0.00000 -0.00750 -0.00756 2.08532 A22 2.12546 0.00026 0.00000 0.00163 0.00163 2.12709 A23 2.12865 -0.00034 0.00000 -0.00214 -0.00214 2.12651 A24 2.02908 0.00008 0.00000 0.00051 0.00051 2.02959 D1 3.13900 0.00085 0.00000 0.03268 0.03258 -3.11160 D2 0.00334 0.00032 0.00000 0.00307 0.00316 0.00650 D3 -0.00578 0.00110 0.00000 0.04047 0.04037 0.03460 D4 -3.14145 0.00057 0.00000 0.01085 0.01095 -3.13050 D5 1.79106 0.00067 0.00000 0.03260 0.03258 1.82364 D6 -2.36758 -0.00028 0.00000 0.01155 0.01150 -2.35608 D7 -0.30300 -0.00046 0.00000 0.00946 0.00934 -0.29366 D8 -1.35623 0.00117 0.00000 0.06100 0.06110 -1.29513 D9 0.76832 0.00023 0.00000 0.03995 0.04003 0.80834 D10 2.83290 0.00004 0.00000 0.03785 0.03786 2.87076 D11 1.18116 -0.00052 0.00000 -0.05856 -0.05860 1.12256 D12 -2.97797 -0.00061 0.00000 -0.06101 -0.06105 -3.03903 D13 -0.93459 -0.00094 0.00000 -0.06300 -0.06301 -0.99760 D14 -0.95437 0.00008 0.00000 -0.04032 -0.04034 -0.99471 D15 1.16969 -0.00001 0.00000 -0.04277 -0.04280 1.12689 D16 -3.07011 -0.00033 0.00000 -0.04477 -0.04475 -3.11486 D17 -3.00182 0.00053 0.00000 -0.03462 -0.03459 -3.03640 D18 -0.87776 0.00044 0.00000 -0.03707 -0.03704 -0.91480 D19 1.16562 0.00011 0.00000 -0.03906 -0.03900 1.12662 D20 2.10878 -0.00008 0.00000 -0.04293 -0.04292 2.06586 D21 -1.01625 -0.00046 0.00000 -0.06458 -0.06463 -1.08089 D22 -0.01100 -0.00018 0.00000 -0.04111 -0.04108 -0.05208 D23 -3.13603 -0.00056 0.00000 -0.06276 -0.06279 3.08436 D24 -2.06966 -0.00034 0.00000 -0.04480 -0.04475 -2.11441 D25 1.08850 -0.00072 0.00000 -0.06645 -0.06646 1.02203 D26 -3.13140 -0.00018 0.00000 -0.01034 -0.01030 3.14149 D27 0.01126 -0.00009 0.00000 -0.00772 -0.00768 0.00359 D28 -0.00705 0.00024 0.00000 0.01231 0.01227 0.00522 D29 3.13562 0.00033 0.00000 0.01493 0.01489 -3.13268 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.181509 0.001800 NO RMS Displacement 0.047075 0.001200 NO Predicted change in Energy=-3.576218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021498 -0.023012 0.014958 2 6 0 0.000961 -0.007908 1.330456 3 6 0 1.262956 0.016568 2.162421 4 6 0 1.543459 1.419306 2.773484 5 6 0 0.481288 1.846136 3.759140 6 6 0 0.698562 2.093106 5.033557 7 1 0 -0.942763 -0.012885 -0.535523 8 1 0 0.881734 -0.050367 -0.567279 9 1 0 -0.927466 0.009155 1.874175 10 1 0 1.178808 -0.697441 2.974038 11 1 0 2.109216 -0.276089 1.549612 12 1 0 2.508222 1.402183 3.269109 13 1 0 1.599946 2.135990 1.960147 14 1 0 -0.512492 1.951762 3.361416 15 1 0 -0.091265 2.394467 5.695268 16 1 0 1.677309 2.007465 5.468743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315777 0.000000 3 C 2.502597 1.511752 0.000000 4 C 3.484084 2.549229 1.555556 0.000000 5 C 4.214903 3.093008 2.551046 1.510599 0.000000 6 C 5.493886 4.314379 3.588032 2.505152 1.316184 7 H 1.073247 2.091057 3.484963 4.379726 4.891627 8 H 1.074977 2.092597 2.757005 3.709247 4.740779 9 H 2.068454 1.076057 2.209319 2.983748 2.985328 10 H 3.263701 2.136385 1.084256 2.157269 2.751855 11 H 2.638022 2.136514 1.085053 2.166173 3.469294 12 H 4.361212 3.468875 2.166882 1.084761 2.132062 13 H 3.327782 2.747646 2.155557 1.085515 2.138173 14 H 3.916579 2.868578 2.887002 2.203658 1.075611 15 H 6.173735 4.983121 4.468705 3.487132 2.092147 16 H 6.062389 4.898703 3.881639 2.761932 2.092662 6 7 8 9 10 6 C 0.000000 7 H 6.176067 0.000000 8 H 5.999783 1.825158 0.000000 9 H 4.119286 2.409848 3.039317 0.000000 10 H 3.501344 4.157728 3.612185 2.478985 0.000000 11 H 4.443074 3.705623 2.457416 3.067270 1.752765 12 H 2.620214 5.327940 4.412850 3.961102 2.502565 13 H 3.203151 4.160697 3.418167 3.304335 3.038694 14 H 2.069465 4.385329 4.624612 2.481494 3.166834 15 H 1.073549 6.733733 6.792896 4.581452 4.310230 16 H 1.074554 6.855495 6.426599 4.868163 3.713297 11 12 13 14 15 11 H 0.000000 12 H 2.435667 0.000000 13 H 2.499204 1.754087 0.000000 14 H 3.888356 3.071689 2.541631 0.000000 15 H 5.400042 3.691641 4.108301 2.412526 0.000000 16 H 4.556397 2.427998 3.511801 3.039598 1.824538 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 2.710556 -0.372272 -0.261415 2 6 0 1.538679 -0.424694 0.334591 3 6 0 0.617857 0.760936 0.512818 4 6 0 -0.588950 0.727440 -0.468125 5 6 0 -1.503464 -0.449726 -0.223476 6 6 0 -2.769896 -0.354622 0.122134 7 1 0 3.320002 -1.246365 -0.389468 8 1 0 3.111873 0.549066 -0.643065 9 1 0 1.179487 -1.366591 0.711035 10 1 0 0.232348 0.774415 1.526135 11 1 0 1.172881 1.680155 0.356856 12 1 0 -1.152839 1.648473 -0.365983 13 1 0 -0.199284 0.686447 -1.480460 14 1 0 -1.061663 -1.421834 -0.352924 15 1 0 -3.379839 -1.222949 0.284876 16 1 0 -3.251654 0.596816 0.253828 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0567794 1.6419140 1.5393424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2283699308 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) = -231.691349985 A.U. after 11 cycles Convg = 0.2569D-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 0.000311186 -0.000461180 -0.000785919 2 6 0.000388728 0.001474661 0.000844316 3 6 -0.000589746 -0.001060699 0.000791943 4 6 -0.000258829 -0.000035034 -0.000063321 5 6 0.000018692 0.000316496 -0.001125030 6 6 0.000247201 -0.000426830 0.000177830 7 1 -0.000040388 -0.000363825 -0.000195069 8 1 -0.000131557 0.000273269 -0.000027783 9 1 0.000405074 0.000085172 0.000122042 10 1 0.000380604 -0.000624489 0.000463307 11 1 -0.000441157 0.000674533 -0.000121952 12 1 -0.000001775 -0.000154068 -0.000103660 13 1 -0.000347653 0.000239131 0.000039954 14 1 -0.000049822 0.000224048 -0.000039110 15 1 0.000028756 -0.000082533 -0.000111741 16 1 0.000080685 -0.000078652 0.000134194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474661 RMS 0.000455600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001012514 RMS 0.000332490 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.45D-01 RLast= 2.28D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00228 0.00490 0.00647 0.01707 0.01828 Eigenvalues --- 0.03188 0.03195 0.03196 0.03338 0.04082 Eigenvalues --- 0.04734 0.05426 0.05492 0.09224 0.09294 Eigenvalues --- 0.12763 0.13016 0.15922 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16358 0.21434 0.21991 Eigenvalues --- 0.21998 0.22961 0.27581 0.31461 0.32483 Eigenvalues --- 0.34995 0.35215 0.35469 0.35689 0.36279 Eigenvalues --- 0.36590 0.36638 0.36693 0.36793 0.36824 Eigenvalues --- 0.62858 0.632801000.000001000.000001000.00000 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=-1.51557836D-04. Quartic linear search produced a step of -0.00249. Iteration 1 RMS(Cart)= 0.03477026 RMS(Int)= 0.00060398 Iteration 2 RMS(Cart)= 0.00091814 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48646 0.00101 0.00000 0.00132 0.00133 2.48778 R2 2.02814 0.00013 0.00000 0.00027 0.00027 2.02841 R3 2.03141 -0.00010 0.00000 -0.00008 -0.00008 2.03133 R4 2.85680 -0.00077 -0.00001 -0.00144 -0.00145 2.85535 R5 2.03345 -0.00029 0.00001 -0.00126 -0.00126 2.03220 R6 2.93957 -0.00048 -0.00001 -0.00079 -0.00080 2.93877 R7 2.04895 0.00073 0.00000 0.00228 0.00227 2.05122 R8 2.05045 -0.00046 0.00001 -0.00195 -0.00194 2.04851 R9 2.85462 -0.00087 -0.00001 -0.00188 -0.00189 2.85273 R10 2.04990 -0.00005 0.00000 0.00003 0.00003 2.04993 R11 2.05133 0.00011 0.00001 -0.00035 -0.00034 2.05098 R12 2.48723 0.00014 0.00000 0.00017 0.00017 2.48740 R13 2.03261 0.00008 0.00000 0.00044 0.00043 2.03304 R14 2.02871 -0.00011 0.00000 -0.00028 -0.00028 2.02843 R15 2.03061 0.00013 0.00000 0.00026 0.00026 2.03087 A1 2.12627 0.00014 0.00000 0.00081 0.00081 2.12708 A2 2.12641 0.00002 0.00000 0.00034 0.00034 2.12674 A3 2.03050 -0.00017 0.00000 -0.00117 -0.00117 2.02933 A4 2.17081 -0.00011 0.00003 -0.00285 -0.00284 2.16797 A5 2.08362 0.00037 0.00001 0.00126 0.00125 2.08487 A6 2.02854 -0.00026 -0.00004 0.00181 0.00175 2.03030 A7 1.96202 -0.00049 -0.00002 -0.00064 -0.00067 1.96134 A8 1.91399 0.00046 0.00003 0.00459 0.00462 1.91861 A9 1.91335 -0.00008 -0.00002 -0.00294 -0.00297 1.91038 A10 1.88996 0.00021 0.00004 0.00084 0.00088 1.89084 A11 1.90121 -0.00010 -0.00002 -0.00307 -0.00310 1.89811 A12 1.88144 0.00001 0.00000 0.00132 0.00132 1.88276 A13 1.96527 -0.00015 -0.00004 0.00198 0.00195 1.96721 A14 1.90247 -0.00039 0.00001 -0.00498 -0.00496 1.89750 A15 1.88643 0.00050 0.00002 0.00243 0.00246 1.88889 A16 1.90890 0.00028 0.00002 -0.00053 -0.00051 1.90839 A17 1.91657 -0.00031 0.00000 -0.00175 -0.00175 1.91482 A18 1.88229 0.00007 -0.00001 0.00291 0.00290 1.88519 A19 2.17576 -0.00058 -0.00001 -0.00214 -0.00215 2.17361 A20 2.02209 0.00033 -0.00001 0.00269 0.00268 2.02476 A21 2.08532 0.00025 0.00002 -0.00053 -0.00052 2.08481 A22 2.12709 -0.00014 0.00000 -0.00052 -0.00053 2.12656 A23 2.12651 0.00014 0.00001 0.00041 0.00042 2.12692 A24 2.02959 0.00000 0.00000 0.00012 0.00011 2.02970 D1 -3.11160 -0.00046 -0.00008 -0.01175 -0.01183 -3.12342 D2 0.00650 -0.00016 -0.00001 -0.00001 -0.00002 0.00647 D3 0.03460 -0.00039 -0.00010 -0.00771 -0.00781 0.02679 D4 -3.13050 -0.00008 -0.00003 0.00403 0.00400 -3.12650 D5 1.82364 0.00002 -0.00008 0.02716 0.02708 1.85072 D6 -2.35608 0.00028 -0.00003 0.03097 0.03094 -2.32513 D7 -0.29366 0.00052 -0.00002 0.03356 0.03353 -0.26013 D8 -1.29513 -0.00029 -0.00015 0.01577 0.01562 -1.27951 D9 0.80834 -0.00002 -0.00010 0.01958 0.01948 0.82782 D10 2.87076 0.00022 -0.00009 0.02216 0.02207 2.89283 D11 1.12256 0.00024 0.00015 -0.01231 -0.01217 1.11039 D12 -3.03903 0.00023 0.00015 -0.01516 -0.01501 -3.05403 D13 -0.99760 0.00038 0.00016 -0.01306 -0.01290 -1.01050 D14 -0.99471 -0.00018 0.00010 -0.01825 -0.01814 -1.01285 D15 1.12689 -0.00018 0.00011 -0.02109 -0.02098 1.10591 D16 -3.11486 -0.00004 0.00011 -0.01899 -0.01888 -3.13374 D17 -3.03640 -0.00025 0.00009 -0.01860 -0.01851 -3.05491 D18 -0.91480 -0.00026 0.00009 -0.02145 -0.02135 -0.93615 D19 1.12662 -0.00011 0.00010 -0.01934 -0.01924 1.10738 D20 2.06586 -0.00059 0.00011 -0.05720 -0.05709 2.00877 D21 -1.08089 -0.00044 0.00016 -0.05275 -0.05259 -1.13347 D22 -0.05208 -0.00020 0.00010 -0.05181 -0.05171 -0.10379 D23 3.08436 -0.00005 0.00016 -0.04737 -0.04721 3.03715 D24 -2.11441 -0.00027 0.00011 -0.05401 -0.05390 -2.16830 D25 1.02203 -0.00012 0.00017 -0.04956 -0.04940 0.97264 D26 3.14149 0.00012 0.00003 0.00383 0.00385 -3.13785 D27 0.00359 0.00000 0.00002 0.00066 0.00068 0.00427 D28 0.00522 -0.00004 -0.00003 -0.00078 -0.00081 0.00442 D29 -3.13268 -0.00016 -0.00004 -0.00394 -0.00398 -3.13665 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.157219 0.001800 NO RMS Displacement 0.034878 0.001200 NO Predicted change in Energy=-7.755363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027192 -0.044272 0.023965 2 6 0 0.001061 0.002330 1.339315 3 6 0 1.268485 0.032175 2.161397 4 6 0 1.547986 1.436732 2.767641 5 6 0 0.484727 1.870787 3.747416 6 6 0 0.688932 2.063812 5.033350 7 1 0 -0.950551 -0.047616 -0.523359 8 1 0 0.873161 -0.088962 -0.561572 9 1 0 -0.923714 0.032166 1.887373 10 1 0 1.198793 -0.683157 2.974824 11 1 0 2.109268 -0.252438 1.539148 12 1 0 2.510212 1.414733 3.268014 13 1 0 1.609353 2.151774 1.953455 14 1 0 -0.498246 2.026265 3.338729 15 1 0 -0.101009 2.369838 5.692537 16 1 0 1.655711 1.924268 5.481489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316478 0.000000 3 C 2.500648 1.510985 0.000000 4 C 3.493181 2.547666 1.555131 0.000000 5 C 4.218246 3.086101 2.551515 1.509597 0.000000 6 C 5.481860 4.285880 3.565325 2.502926 1.316276 7 H 1.073391 2.092275 3.484022 4.390519 4.896919 8 H 1.074935 2.093386 2.754182 3.723814 4.749619 9 H 2.069272 1.075392 2.209259 2.976067 2.970521 10 H 3.258647 2.139940 1.085458 2.158423 2.762140 11 H 2.627465 2.132926 1.084027 2.162759 3.467516 12 H 4.369321 3.465631 2.162857 1.084774 2.130822 13 H 3.350198 2.753884 2.156880 1.085334 2.135892 14 H 3.936582 2.888474 2.912704 2.204712 1.075841 15 H 6.161663 4.956416 4.450745 3.484952 2.091801 16 H 6.040851 4.856884 3.840959 2.759397 2.093101 6 7 8 9 10 6 C 0.000000 7 H 6.166283 0.000000 8 H 5.997627 1.824581 0.000000 9 H 4.077423 2.412202 3.039863 0.000000 10 H 3.470349 4.154621 3.600722 2.489834 0.000000 11 H 4.426264 3.695725 2.442890 3.066144 1.753752 12 H 2.618162 5.337589 4.427952 3.950887 2.491369 13 H 3.215690 4.186291 3.447932 3.303563 3.041149 14 H 2.069430 4.406959 4.644060 2.502776 3.217660 15 H 1.073400 6.723330 6.790330 4.541016 4.289083 16 H 1.074692 6.836603 6.417482 4.811564 3.645657 11 12 13 14 15 11 H 0.000000 12 H 2.434993 0.000000 13 H 2.490341 1.755802 0.000000 14 H 3.902577 3.070796 2.525215 0.000000 15 H 5.386306 3.689039 4.117478 2.411690 0.000000 16 H 4.526126 2.426782 3.535666 3.039959 1.824593 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 2.713483 -0.372046 -0.240408 2 6 0 1.527041 -0.429611 0.327180 3 6 0 0.612061 0.759493 0.505842 4 6 0 -0.591554 0.733542 -0.478572 5 6 0 -1.504069 -0.447605 -0.252535 6 6 0 -2.754533 -0.358559 0.148708 7 1 0 3.326268 -1.244814 -0.362632 8 1 0 3.125893 0.553090 -0.600309 9 1 0 1.157771 -1.373710 0.686045 10 1 0 0.223942 0.778690 1.519357 11 1 0 1.172674 1.673580 0.346870 12 1 0 -1.156900 1.651919 -0.361512 13 1 0 -0.201480 0.706282 -1.491018 14 1 0 -1.076643 -1.416809 -0.440643 15 1 0 -3.364407 -1.228987 0.299023 16 1 0 -3.221699 0.589472 0.343530 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9974258 1.6490838 1.5454274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3416882484 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) = -231.691456792 A.U. after 11 cycles Convg = 0.2022D-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 -0.000080337 -0.000494543 -0.000093611 2 6 0.000675919 0.000011865 -0.000450161 3 6 -0.001011761 -0.000265775 0.001042003 4 6 0.000202468 -0.000177595 0.000233263 5 6 -0.000313134 0.000077758 -0.000338686 6 6 0.000063439 -0.000544397 0.000192269 7 1 -0.000026927 -0.000023885 -0.000034962 8 1 -0.000062012 0.000286857 0.000055628 9 1 0.000045082 0.000342538 0.000359955 10 1 -0.000018892 0.000036502 -0.000235470 11 1 0.000233745 0.000121841 -0.000285632 12 1 0.000068995 0.000327788 -0.000203206 13 1 0.000013328 0.000022926 -0.000131898 14 1 0.000175308 0.000155521 -0.000144734 15 1 -0.000010414 -0.000004406 0.000022935 16 1 0.000045194 0.000127005 0.000012309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042003 RMS 0.000309500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000791895 RMS 0.000189653 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.38D+00 RLast= 1.53D-01 DXMaxT set to 4.59D-01 Eigenvalues --- 0.00196 0.00267 0.00647 0.01728 0.01856 Eigenvalues --- 0.03192 0.03195 0.03313 0.03322 0.04119 Eigenvalues --- 0.04737 0.05458 0.05499 0.09257 0.09301 Eigenvalues --- 0.12793 0.13288 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16441 0.21877 0.22000 Eigenvalues --- 0.22621 0.24945 0.27554 0.31502 0.32157 Eigenvalues --- 0.35197 0.35383 0.35484 0.36126 0.36558 Eigenvalues --- 0.36633 0.36678 0.36778 0.36804 0.37284 Eigenvalues --- 0.62865 0.634211000.000001000.000001000.00000 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=-6.79950201D-05. Quartic linear search produced a step of 0.68150. Iteration 1 RMS(Cart)= 0.04801583 RMS(Int)= 0.00101814 Iteration 2 RMS(Cart)= 0.00157622 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.00008 0.00090 -0.00033 0.00057 2.48835 R2 2.02841 0.00004 0.00018 0.00005 0.00023 2.02865 R3 2.03133 -0.00009 -0.00005 -0.00023 -0.00028 2.03105 R4 2.85535 -0.00038 -0.00099 -0.00076 -0.00175 2.85360 R5 2.03220 0.00015 -0.00086 0.00057 -0.00029 2.03191 R6 2.93877 -0.00011 -0.00055 0.00037 -0.00018 2.93859 R7 2.05122 -0.00020 0.00155 -0.00125 0.00030 2.05152 R8 2.04851 0.00031 -0.00132 0.00135 0.00003 2.04854 R9 2.85273 -0.00019 -0.00129 0.00020 -0.00109 2.85164 R10 2.04993 -0.00004 0.00002 -0.00005 -0.00003 2.04990 R11 2.05098 0.00011 -0.00023 0.00003 -0.00020 2.05078 R12 2.48740 0.00018 0.00012 0.00038 0.00050 2.48790 R13 2.03304 -0.00008 0.00030 -0.00029 0.00001 2.03305 R14 2.02843 0.00002 -0.00019 0.00018 -0.00001 2.02842 R15 2.03087 0.00003 0.00018 -0.00002 0.00016 2.03103 A1 2.12708 0.00004 0.00055 0.00014 0.00068 2.12776 A2 2.12674 -0.00003 0.00023 -0.00025 -0.00003 2.12671 A3 2.02933 0.00000 -0.00080 0.00019 -0.00062 2.02871 A4 2.16797 0.00046 -0.00193 0.00199 0.00004 2.16801 A5 2.08487 0.00012 0.00085 0.00063 0.00147 2.08634 A6 2.03030 -0.00058 0.00119 -0.00272 -0.00154 2.02876 A7 1.96134 -0.00002 -0.00046 0.00147 0.00101 1.96235 A8 1.91861 -0.00002 0.00315 -0.00275 0.00040 1.91901 A9 1.91038 -0.00003 -0.00202 0.00084 -0.00119 1.90919 A10 1.89084 0.00009 0.00060 -0.00116 -0.00056 1.89028 A11 1.89811 -0.00006 -0.00211 0.00063 -0.00149 1.89662 A12 1.88276 0.00005 0.00090 0.00097 0.00188 1.88464 A13 1.96721 -0.00079 0.00133 -0.00361 -0.00228 1.96493 A14 1.89750 0.00028 -0.00338 0.00291 -0.00047 1.89704 A15 1.88889 0.00024 0.00167 -0.00098 0.00070 1.88958 A16 1.90839 0.00026 -0.00035 0.00143 0.00108 1.90947 A17 1.91482 0.00023 -0.00120 0.00191 0.00072 1.91553 A18 1.88519 -0.00021 0.00198 -0.00164 0.00034 1.88552 A19 2.17361 -0.00016 -0.00146 -0.00030 -0.00177 2.17184 A20 2.02476 -0.00007 0.00182 -0.00061 0.00121 2.02597 A21 2.08481 0.00024 -0.00035 0.00091 0.00055 2.08536 A22 2.12656 0.00000 -0.00036 0.00041 0.00004 2.12660 A23 2.12692 0.00003 0.00028 -0.00021 0.00007 2.12699 A24 2.02970 -0.00003 0.00008 -0.00019 -0.00012 2.02958 D1 -3.12342 -0.00001 -0.00806 0.00908 0.00102 -3.12240 D2 0.00647 -0.00003 -0.00001 -0.00153 -0.00155 0.00493 D3 0.02679 -0.00023 -0.00532 -0.00213 -0.00745 0.01934 D4 -3.12650 -0.00026 0.00273 -0.01275 -0.01002 -3.13652 D5 1.85072 0.00002 0.01846 0.01936 0.03782 1.88854 D6 -2.32513 0.00010 0.02109 0.01696 0.03805 -2.28708 D7 -0.26013 0.00012 0.02285 0.01701 0.03986 -0.22026 D8 -1.27951 0.00004 0.01064 0.02965 0.04030 -1.23921 D9 0.82782 0.00012 0.01327 0.02725 0.04053 0.86835 D10 2.89283 0.00014 0.01504 0.02731 0.04234 2.93517 D11 1.11039 0.00002 -0.00829 0.00007 -0.00822 1.10217 D12 -3.05403 0.00004 -0.01023 0.00156 -0.00867 -3.06270 D13 -1.01050 0.00007 -0.00879 0.00066 -0.00814 -1.01864 D14 -1.01285 0.00001 -0.01237 0.00339 -0.00898 -1.02183 D15 1.10591 0.00002 -0.01430 0.00487 -0.00943 1.09648 D16 -3.13374 0.00005 -0.01287 0.00397 -0.00890 3.14055 D17 -3.05491 -0.00006 -0.01261 0.00252 -0.01009 -3.06500 D18 -0.93615 -0.00005 -0.01455 0.00401 -0.01054 -0.94669 D19 1.10738 -0.00002 -0.01312 0.00311 -0.01001 1.09737 D20 2.00877 -0.00019 -0.03891 -0.04034 -0.07925 1.92952 D21 -1.13347 -0.00010 -0.03584 -0.03642 -0.07226 -1.20573 D22 -0.10379 -0.00021 -0.03524 -0.04266 -0.07790 -0.18170 D23 3.03715 -0.00012 -0.03217 -0.03874 -0.07091 2.96624 D24 -2.16830 -0.00025 -0.03673 -0.04265 -0.07938 -2.24768 D25 0.97264 -0.00015 -0.03366 -0.03873 -0.07239 0.90025 D26 -3.13785 0.00006 0.00262 0.00233 0.00495 -3.13290 D27 0.00427 0.00016 0.00046 0.00895 0.00941 0.01368 D28 0.00442 -0.00004 -0.00055 -0.00172 -0.00227 0.00215 D29 -3.13665 0.00006 -0.00271 0.00490 0.00219 -3.13446 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.205698 0.001800 NO RMS Displacement 0.048139 0.001200 NO Predicted change in Energy=-5.620680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034279 -0.079413 0.036108 2 6 0 0.003623 0.015527 1.348913 3 6 0 1.276080 0.055084 2.161047 4 6 0 1.555352 1.463422 2.758314 5 6 0 0.490834 1.900335 3.734557 6 6 0 0.674322 2.017625 5.032962 7 1 0 -0.960960 -0.087078 -0.505773 8 1 0 0.861410 -0.153751 -0.553279 9 1 0 -0.915807 0.083290 1.902265 10 1 0 1.215811 -0.656289 2.978896 11 1 0 2.112993 -0.227521 1.532672 12 1 0 2.517470 1.444169 3.258970 13 1 0 1.616532 2.173807 1.940191 14 1 0 -0.475185 2.118888 3.314454 15 1 0 -0.115952 2.324922 5.691147 16 1 0 1.624733 1.815418 5.492278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316779 0.000000 3 C 2.500099 1.510057 0.000000 4 C 3.509654 2.547680 1.555036 0.000000 5 C 4.227727 3.079151 2.549019 1.509020 0.000000 6 C 5.465184 4.246228 3.530096 2.501475 1.316541 7 H 1.073514 2.093039 3.483747 4.403424 4.902848 8 H 1.074784 2.093510 2.753748 3.750127 4.768871 9 H 2.070291 1.075241 2.207291 2.957061 2.938977 10 H 3.248924 2.139528 1.085615 2.158036 2.762778 11 H 2.621530 2.131263 1.084041 2.161586 3.465180 12 H 4.384013 3.465367 2.162416 1.084758 2.131086 13 H 3.380490 2.758488 2.157237 1.085226 2.135821 14 H 3.971710 2.918345 2.942204 2.204996 1.075845 15 H 6.145484 4.919614 4.421711 3.483813 2.092058 16 H 6.009367 4.799487 3.783838 2.757403 2.093447 6 7 8 9 10 6 C 0.000000 7 H 6.146666 0.000000 8 H 5.996329 1.824208 0.000000 9 H 4.008918 2.414480 3.040458 0.000000 10 H 3.414998 4.147922 3.585303 2.499981 0.000000 11 H 4.400282 3.691094 2.433740 3.067056 1.755090 12 H 2.621658 5.349532 4.452991 3.934468 2.486902 13 H 3.236878 4.211627 3.493584 3.283967 3.041205 14 H 2.069997 4.438063 4.680890 2.516364 3.267059 15 H 1.073393 6.703253 6.789102 4.474406 4.244705 16 H 1.074774 6.803081 6.403830 4.726817 3.548752 11 12 13 14 15 11 H 0.000000 12 H 2.436854 0.000000 13 H 2.485744 1.755916 0.000000 14 H 3.921613 3.068274 2.503376 0.000000 15 H 5.364334 3.691358 4.134490 2.412503 0.000000 16 H 4.482240 2.433612 3.570130 3.040504 1.824590 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 2.719735 -0.370547 -0.209216 2 6 0 1.512664 -0.436297 0.312859 3 6 0 0.601948 0.753776 0.498860 4 6 0 -0.595693 0.745290 -0.492967 5 6 0 -1.506609 -0.440775 -0.291415 6 6 0 -2.731106 -0.366370 0.186445 7 1 0 3.329724 -1.244156 -0.340184 8 1 0 3.149756 0.561393 -0.528168 9 1 0 1.120692 -1.388055 0.623757 10 1 0 0.207139 0.763628 1.510091 11 1 0 1.167928 1.666542 0.351656 12 1 0 -1.162104 1.661098 -0.361914 13 1 0 -0.200325 0.736522 -1.503572 14 1 0 -1.100178 -1.400193 -0.559324 15 1 0 -3.340928 -1.239539 0.320106 16 1 0 -3.177338 0.572297 0.460163 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9074102 1.6582416 1.5538720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4825999966 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) = -231.691519533 A.U. after 11 cycles Convg = 0.3007D-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 -0.000262997 0.000234617 0.000218755 2 6 0.000530474 0.000224244 -0.000947155 3 6 -0.000512914 -0.000171163 0.000742368 4 6 0.000206567 -0.000023894 -0.000119373 5 6 -0.000384073 -0.000018872 0.000480922 6 6 -0.000027483 0.000010882 -0.000132014 7 1 -0.000008383 -0.000149262 0.000111044 8 1 0.000031791 -0.000104057 0.000058244 9 1 -0.000119041 -0.000042788 0.000310053 10 1 -0.000045230 0.000124270 -0.000288771 11 1 0.000301442 -0.000223436 -0.000132272 12 1 0.000004921 0.000202250 -0.000183801 13 1 0.000161104 0.000004259 -0.000068024 14 1 0.000154486 0.000004777 -0.000081528 15 1 -0.000036698 -0.000098164 0.000055640 16 1 0.000006035 0.000026337 -0.000024087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947155 RMS 0.000261077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000589263 RMS 0.000174314 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.12D+00 RLast= 2.12D-01 DXMaxT set to 6.35D-01 Eigenvalues --- 0.00175 0.00249 0.00649 0.01721 0.01901 Eigenvalues --- 0.03195 0.03201 0.03299 0.03434 0.04124 Eigenvalues --- 0.04803 0.05455 0.05545 0.09257 0.09299 Eigenvalues --- 0.12789 0.13368 0.15986 0.16000 0.16000 Eigenvalues --- 0.16004 0.16107 0.16313 0.21988 0.22055 Eigenvalues --- 0.22734 0.24595 0.27562 0.31486 0.32324 Eigenvalues --- 0.35178 0.35359 0.35485 0.36156 0.36568 Eigenvalues --- 0.36631 0.36680 0.36776 0.36798 0.37929 Eigenvalues --- 0.62900 0.639731000.000001000.000001000.00000 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=-1.59633227D-05. Quartic linear search produced a step of 0.16878. Iteration 1 RMS(Cart)= 0.01666557 RMS(Int)= 0.00010625 Iteration 2 RMS(Cart)= 0.00018166 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48835 -0.00038 0.00010 -0.00059 -0.00049 2.48786 R2 2.02865 -0.00005 0.00004 -0.00014 -0.00010 2.02855 R3 2.03105 0.00000 -0.00005 0.00004 0.00000 2.03104 R4 2.85360 -0.00002 -0.00030 0.00003 -0.00026 2.85333 R5 2.03191 0.00026 -0.00005 0.00057 0.00053 2.03244 R6 2.93859 0.00008 -0.00003 0.00042 0.00039 2.93898 R7 2.05152 -0.00030 0.00005 -0.00063 -0.00058 2.05093 R8 2.04854 0.00037 0.00000 0.00082 0.00082 2.04936 R9 2.85164 0.00037 -0.00018 0.00130 0.00111 2.85275 R10 2.04990 -0.00008 -0.00001 -0.00023 -0.00024 2.04966 R11 2.05078 0.00006 -0.00003 0.00006 0.00002 2.05080 R12 2.48790 -0.00011 0.00008 -0.00021 -0.00013 2.48777 R13 2.03305 -0.00011 0.00000 -0.00023 -0.00023 2.03282 R14 2.02842 0.00003 0.00000 0.00007 0.00007 2.02849 R15 2.03103 -0.00001 0.00003 -0.00003 0.00000 2.03103 A1 2.12776 -0.00008 0.00011 -0.00048 -0.00038 2.12738 A2 2.12671 -0.00002 -0.00001 -0.00009 -0.00011 2.12660 A3 2.02871 0.00010 -0.00010 0.00057 0.00046 2.02917 A4 2.16801 0.00059 0.00001 0.00224 0.00224 2.17024 A5 2.08634 -0.00009 0.00025 -0.00015 0.00009 2.08643 A6 2.02876 -0.00050 -0.00026 -0.00200 -0.00227 2.02649 A7 1.96235 -0.00023 0.00017 -0.00088 -0.00071 1.96165 A8 1.91901 -0.00001 0.00007 -0.00097 -0.00091 1.91810 A9 1.90919 0.00008 -0.00020 0.00104 0.00084 1.91003 A10 1.89028 0.00011 -0.00010 -0.00019 -0.00029 1.88999 A11 1.89662 0.00014 -0.00025 0.00170 0.00145 1.89807 A12 1.88464 -0.00008 0.00032 -0.00069 -0.00037 1.88428 A13 1.96493 -0.00058 -0.00039 -0.00185 -0.00223 1.96270 A14 1.89704 0.00024 -0.00008 0.00069 0.00061 1.89764 A15 1.88958 0.00012 0.00012 0.00022 0.00034 1.88992 A16 1.90947 0.00016 0.00018 0.00053 0.00072 1.91018 A17 1.91553 0.00026 0.00012 0.00159 0.00171 1.91725 A18 1.88552 -0.00019 0.00006 -0.00119 -0.00113 1.88439 A19 2.17184 0.00007 -0.00030 0.00026 -0.00004 2.17180 A20 2.02597 -0.00016 0.00020 -0.00062 -0.00042 2.02555 A21 2.08536 0.00010 0.00009 0.00035 0.00044 2.08580 A22 2.12660 0.00005 0.00001 0.00034 0.00035 2.12695 A23 2.12699 -0.00004 0.00001 -0.00033 -0.00032 2.12667 A24 2.02958 -0.00001 -0.00002 0.00000 -0.00003 2.02956 D1 -3.12240 -0.00019 0.00017 -0.00820 -0.00803 -3.13043 D2 0.00493 -0.00008 -0.00026 -0.00119 -0.00145 0.00347 D3 0.01934 0.00004 -0.00126 0.00085 -0.00041 0.01893 D4 -3.13652 0.00014 -0.00169 0.00786 0.00617 -3.13035 D5 1.88854 0.00011 0.00638 0.01138 0.01776 1.90630 D6 -2.28708 0.00009 0.00642 0.00987 0.01629 -2.27079 D7 -0.22026 0.00003 0.00673 0.00908 0.01581 -0.20445 D8 -1.23921 0.00001 0.00680 0.00457 0.01137 -1.22784 D9 0.86835 -0.00001 0.00684 0.00306 0.00990 0.87825 D10 2.93517 -0.00007 0.00715 0.00227 0.00942 2.94459 D11 1.10217 -0.00001 -0.00139 0.00637 0.00498 1.10716 D12 -3.06270 -0.00002 -0.00146 0.00632 0.00486 -3.05784 D13 -1.01864 -0.00005 -0.00137 0.00540 0.00403 -1.01461 D14 -1.02183 0.00008 -0.00152 0.00829 0.00678 -1.01505 D15 1.09648 0.00007 -0.00159 0.00824 0.00665 1.10313 D16 3.14055 0.00004 -0.00150 0.00732 0.00582 -3.13682 D17 -3.06500 0.00004 -0.00170 0.00829 0.00658 -3.05842 D18 -0.94669 0.00004 -0.00178 0.00824 0.00646 -0.94023 D19 1.09737 0.00000 -0.00169 0.00732 0.00563 1.10300 D20 1.92952 -0.00002 -0.01338 -0.01006 -0.02343 1.90609 D21 -1.20573 0.00002 -0.01220 -0.00812 -0.02032 -1.22605 D22 -0.18170 -0.00005 -0.01315 -0.01008 -0.02323 -0.20493 D23 2.96624 -0.00001 -0.01197 -0.00814 -0.02011 2.94613 D24 -2.24768 -0.00007 -0.01340 -0.00990 -0.02330 -2.27098 D25 0.90025 -0.00003 -0.01222 -0.00796 -0.02018 0.88007 D26 -3.13290 0.00012 0.00084 0.00444 0.00528 -3.12762 D27 0.01368 0.00005 0.00159 0.00155 0.00313 0.01681 D28 0.00215 0.00007 -0.00038 0.00244 0.00206 0.00421 D29 -3.13446 0.00000 0.00037 -0.00046 -0.00009 -3.13455 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.059782 0.001800 NO RMS Displacement 0.016660 0.001200 NO Predicted change in Energy=-9.304026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034882 -0.091097 0.036781 2 6 0 0.005096 0.025565 1.347511 3 6 0 1.276607 0.064557 2.160896 4 6 0 1.556760 1.474172 2.755268 5 6 0 0.493018 1.908969 3.734208 6 6 0 0.672099 2.002866 5.035060 7 1 0 -0.962466 -0.104544 -0.503336 8 1 0 0.859528 -0.185274 -0.551707 9 1 0 -0.913496 0.107111 1.900936 10 1 0 1.212739 -0.644071 2.980445 11 1 0 2.114354 -0.222656 1.534978 12 1 0 2.520269 1.456995 3.253048 13 1 0 1.615772 2.183517 1.936069 14 1 0 -0.468806 2.143619 3.313481 15 1 0 -0.118310 2.304923 5.695566 16 1 0 1.618694 1.783782 5.494517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316519 0.000000 3 C 2.501219 1.509919 0.000000 4 C 3.517608 2.547137 1.555242 0.000000 5 C 4.236734 3.079222 2.547779 1.509609 0.000000 6 C 5.465098 4.237055 3.518990 2.501918 1.316474 7 H 1.073462 2.092544 3.484276 4.411048 4.912174 8 H 1.074782 2.093212 2.755828 3.765100 4.784272 9 H 2.070344 1.075519 2.205888 2.949729 2.930164 10 H 3.244610 2.138524 1.085308 2.157778 2.757566 11 H 2.623188 2.132071 1.084475 2.163156 3.465425 12 H 4.389733 3.464990 2.162954 1.084633 2.132028 13 H 3.392024 2.756345 2.157677 1.085237 2.137582 14 H 3.989864 2.928443 2.949139 2.205149 1.075722 15 H 6.145707 4.910833 4.411227 3.484445 2.092229 16 H 6.003030 4.784631 3.766403 2.757387 2.093205 6 7 8 9 10 6 C 0.000000 7 H 6.147098 0.000000 8 H 6.002921 1.824423 0.000000 9 H 3.991332 2.414068 3.040488 0.000000 10 H 3.394114 4.142383 3.579294 2.500097 0.000000 11 H 4.391313 3.692628 2.435208 3.067662 1.754958 12 H 2.624743 5.355209 4.464445 3.929520 2.489664 13 H 3.244518 4.222941 3.517401 3.272597 3.041120 14 H 2.070099 4.457133 4.704030 2.518014 3.272571 15 H 1.073430 6.704067 6.796004 4.456670 4.223759 16 H 1.074775 6.797236 6.403932 4.705001 3.518499 11 12 13 14 15 11 H 0.000000 12 H 2.436752 0.000000 13 H 2.489805 1.755102 0.000000 14 H 3.928747 3.067519 2.498864 0.000000 15 H 5.355739 3.694181 4.141931 2.413129 0.000000 16 H 4.466478 2.437994 3.580831 3.040404 1.824607 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 2.725001 -0.367804 -0.198593 2 6 0 1.509477 -0.438833 0.302084 3 6 0 0.597956 0.748918 0.497616 4 6 0 -0.597317 0.748649 -0.497421 5 6 0 -1.509888 -0.437936 -0.302104 6 6 0 -2.725698 -0.367668 0.197866 7 1 0 3.336206 -1.240475 -0.329716 8 1 0 3.163465 0.568449 -0.492425 9 1 0 1.110982 -1.394337 0.593554 10 1 0 0.200398 0.747170 1.507486 11 1 0 1.163798 1.664159 0.362555 12 1 0 -1.162367 1.664690 -0.363196 13 1 0 -0.199719 0.745476 -1.507196 14 1 0 -1.110569 -1.393859 -0.591818 15 1 0 -3.335279 -1.241217 0.330439 16 1 0 -3.164097 0.567997 0.493632 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9093812 1.6582453 1.5543378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4853501918 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) = -231.691528607 A.U. after 10 cycles Convg = 0.3513D-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 -0.000110605 -0.000275686 0.000066125 2 6 0.000210175 -0.000215668 -0.000303044 3 6 -0.000223869 0.000115168 0.000256506 4 6 0.000195365 0.000019492 -0.000105319 5 6 -0.000186247 -0.000039149 0.000161447 6 6 0.000002689 -0.000092670 -0.000059313 7 1 -0.000001818 0.000121917 0.000033795 8 1 0.000015617 0.000132348 0.000003424 9 1 -0.000035165 0.000136068 0.000109322 10 1 -0.000052589 0.000002734 -0.000091388 11 1 0.000071740 -0.000038987 -0.000029627 12 1 0.000013764 0.000075798 -0.000016550 13 1 0.000037527 0.000011146 0.000026161 14 1 0.000035625 -0.000017055 -0.000049251 15 1 0.000008373 0.000020870 -0.000002301 16 1 0.000019418 0.000043674 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303044 RMS 0.000114355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290146 RMS 0.000073890 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 2 3 4 5 Trust test= 9.75D-01 RLast= 6.70D-02 DXMaxT set to 6.35D-01 Eigenvalues --- 0.00176 0.00241 0.00649 0.01718 0.01994 Eigenvalues --- 0.03173 0.03203 0.03290 0.04053 0.04247 Eigenvalues --- 0.04880 0.05457 0.05530 0.09243 0.09280 Eigenvalues --- 0.12803 0.13324 0.15937 0.15996 0.16000 Eigenvalues --- 0.16001 0.16043 0.16134 0.21319 0.22036 Eigenvalues --- 0.22108 0.22905 0.27550 0.31388 0.32222 Eigenvalues --- 0.35184 0.35312 0.35487 0.36144 0.36524 Eigenvalues --- 0.36615 0.36679 0.36726 0.36800 0.37023 Eigenvalues --- 0.62886 0.635631000.000001000.000001000.00000 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=-3.19878418D-06. Quartic linear search produced a step of -0.02323. Iteration 1 RMS(Cart)= 0.00214566 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48786 -0.00010 0.00001 -0.00015 -0.00014 2.48772 R2 2.02855 -0.00002 0.00000 -0.00005 -0.00005 2.02850 R3 2.03104 0.00000 0.00000 0.00000 0.00000 2.03105 R4 2.85333 -0.00001 0.00001 -0.00012 -0.00012 2.85322 R5 2.03244 0.00010 -0.00001 0.00027 0.00025 2.03269 R6 2.93898 0.00003 -0.00001 0.00007 0.00006 2.93905 R7 2.05093 -0.00007 0.00001 -0.00012 -0.00011 2.05082 R8 2.04936 0.00008 -0.00002 0.00022 0.00020 2.04956 R9 2.85275 0.00009 -0.00003 0.00034 0.00032 2.85306 R10 2.04966 0.00000 0.00001 -0.00003 -0.00002 2.04964 R11 2.05080 -0.00001 0.00000 -0.00002 -0.00002 2.05078 R12 2.48777 -0.00006 0.00000 -0.00012 -0.00012 2.48766 R13 2.03282 -0.00002 0.00001 -0.00005 -0.00005 2.03277 R14 2.02849 0.00000 0.00000 -0.00001 -0.00002 2.02847 R15 2.03103 0.00001 0.00000 0.00003 0.00003 2.03106 A1 2.12738 -0.00004 0.00001 -0.00028 -0.00028 2.12711 A2 2.12660 0.00000 0.00000 0.00004 0.00004 2.12664 A3 2.02917 0.00004 -0.00001 0.00027 0.00026 2.02943 A4 2.17024 0.00025 -0.00005 0.00126 0.00120 2.17145 A5 2.08643 -0.00004 0.00000 0.00000 0.00000 2.08643 A6 2.02649 -0.00021 0.00005 -0.00127 -0.00122 2.02527 A7 1.96165 -0.00001 0.00002 -0.00030 -0.00029 1.96136 A8 1.91810 -0.00006 0.00002 -0.00044 -0.00041 1.91769 A9 1.91003 0.00002 -0.00002 0.00014 0.00012 1.91015 A10 1.88999 0.00005 0.00001 0.00044 0.00044 1.89043 A11 1.89807 0.00001 -0.00003 0.00029 0.00026 1.89833 A12 1.88428 -0.00001 0.00001 -0.00012 -0.00011 1.88417 A13 1.96270 -0.00029 0.00005 -0.00141 -0.00136 1.96134 A14 1.89764 0.00014 -0.00001 0.00068 0.00066 1.89831 A15 1.88992 0.00008 -0.00001 0.00051 0.00050 1.89042 A16 1.91018 0.00006 -0.00002 0.00026 0.00024 1.91042 A17 1.91725 0.00009 -0.00004 0.00031 0.00027 1.91752 A18 1.88439 -0.00007 0.00003 -0.00031 -0.00028 1.88411 A19 2.17180 -0.00003 0.00000 -0.00022 -0.00021 2.17158 A20 2.02555 -0.00005 0.00001 -0.00026 -0.00025 2.02530 A21 2.08580 0.00008 -0.00001 0.00048 0.00047 2.08627 A22 2.12695 0.00000 -0.00001 0.00001 0.00000 2.12695 A23 2.12667 0.00000 0.00001 0.00000 0.00001 2.12668 A24 2.02956 0.00000 0.00000 -0.00001 -0.00001 2.02955 D1 -3.13043 0.00014 0.00019 0.00288 0.00307 -3.12736 D2 0.00347 0.00006 0.00003 0.00081 0.00084 0.00431 D3 0.01893 -0.00008 0.00001 -0.00176 -0.00175 0.01717 D4 -3.13035 -0.00015 -0.00014 -0.00384 -0.00398 -3.13434 D5 1.90630 -0.00003 -0.00041 0.00215 0.00173 1.90803 D6 -2.27079 -0.00001 -0.00038 0.00220 0.00182 -2.26897 D7 -0.20445 -0.00004 -0.00037 0.00188 0.00151 -0.20294 D8 -1.22784 0.00004 -0.00026 0.00415 0.00389 -1.22396 D9 0.87825 0.00006 -0.00023 0.00420 0.00397 0.88222 D10 2.94459 0.00003 -0.00022 0.00388 0.00366 2.94825 D11 1.10716 -0.00002 -0.00012 0.00238 0.00227 1.10942 D12 -3.05784 -0.00003 -0.00011 0.00226 0.00215 -3.05569 D13 -1.01461 0.00000 -0.00009 0.00255 0.00245 -1.01216 D14 -1.01505 0.00003 -0.00016 0.00283 0.00267 -1.01239 D15 1.10313 0.00001 -0.00015 0.00270 0.00255 1.10568 D16 -3.13682 0.00004 -0.00014 0.00299 0.00285 -3.13396 D17 -3.05842 0.00001 -0.00015 0.00256 0.00241 -3.05601 D18 -0.94023 -0.00001 -0.00015 0.00244 0.00229 -0.93794 D19 1.10300 0.00002 -0.00013 0.00273 0.00260 1.10560 D20 1.90609 0.00003 0.00054 -0.00151 -0.00096 1.90512 D21 -1.22605 0.00003 0.00047 -0.00117 -0.00070 -1.22674 D22 -0.20493 0.00000 0.00054 -0.00162 -0.00108 -0.20600 D23 2.94613 0.00000 0.00047 -0.00128 -0.00081 2.94532 D24 -2.27098 0.00000 0.00054 -0.00158 -0.00104 -2.27202 D25 0.88007 0.00000 0.00047 -0.00124 -0.00077 0.87930 D26 -3.12762 -0.00002 -0.00012 0.00017 0.00005 -3.12757 D27 0.01681 0.00004 -0.00007 0.00118 0.00111 0.01792 D28 0.00421 -0.00002 -0.00005 -0.00018 -0.00023 0.00397 D29 -3.13455 0.00004 0.00000 0.00082 0.00083 -3.13372 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010625 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-1.604607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034643 -0.093340 0.036608 2 6 0 0.005811 0.026239 1.346988 3 6 0 1.276528 0.065043 2.161509 4 6 0 1.556736 1.475156 2.754760 5 6 0 0.492725 1.908393 3.734357 6 6 0 0.672247 2.001324 5.035155 7 1 0 -0.962375 -0.103593 -0.503277 8 1 0 0.859530 -0.188827 -0.552032 9 1 0 -0.912558 0.112734 1.900292 10 1 0 1.211015 -0.642978 2.981375 11 1 0 2.114798 -0.223521 1.536729 12 1 0 2.520624 1.459327 3.251825 13 1 0 1.614514 2.184462 1.935454 14 1 0 -0.469325 2.142302 3.313794 15 1 0 -0.118135 2.302171 5.696230 16 1 0 1.619483 1.783543 5.493954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316447 0.000000 3 C 2.501891 1.509858 0.000000 4 C 3.518667 2.546870 1.555276 0.000000 5 C 4.237736 3.078818 2.546790 1.509776 0.000000 6 C 5.465601 4.236470 3.517412 2.501875 1.316412 7 H 1.073437 2.092301 3.484567 4.410575 4.911512 8 H 1.074783 2.093171 2.757107 3.766936 4.786022 9 H 2.070392 1.075653 2.205132 2.946815 2.926262 10 H 3.244290 2.138127 1.085249 2.158094 2.755434 11 H 2.624387 2.132184 1.084581 2.163455 3.464931 12 H 4.390648 3.465029 2.163468 1.084622 2.132340 13 H 3.393187 2.755384 2.158071 1.085225 2.137914 14 H 3.990864 2.927764 2.948011 2.205113 1.075698 15 H 6.146281 4.910309 4.409544 3.484450 2.092165 16 H 6.003453 4.784285 3.765110 2.757213 2.093168 6 7 8 9 10 6 C 0.000000 7 H 6.146292 0.000000 8 H 6.004040 1.824549 0.000000 9 H 3.988201 2.413799 3.040580 0.000000 10 H 3.391256 4.142145 3.579770 2.499881 0.000000 11 H 4.389747 3.693914 2.437175 3.067594 1.754927 12 H 2.624981 5.354885 4.465979 3.927683 2.491567 13 H 3.244927 4.221725 3.519956 3.267933 3.041575 14 H 2.070301 4.456139 4.705807 2.512685 3.269836 15 H 1.073421 6.703308 6.797181 4.453525 4.220306 16 H 1.074793 6.796621 6.404820 4.702897 3.516803 11 12 13 14 15 11 H 0.000000 12 H 2.436848 0.000000 13 H 2.491515 1.754904 0.000000 14 H 3.928456 3.067587 2.498796 0.000000 15 H 5.354116 3.694395 4.142386 2.413482 0.000000 16 H 4.464669 2.438096 3.581016 3.040547 1.824612 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 -2.726008 -0.367216 0.196904 2 6 0 -1.509374 -0.438537 -0.300839 3 6 0 -0.597043 0.748273 -0.497827 4 6 0 0.597381 0.748704 0.498282 5 6 0 1.509830 -0.438044 0.302095 6 6 0 2.725266 -0.367478 -0.198582 7 1 0 -3.335596 -1.240503 0.331208 8 1 0 -3.165265 0.569212 0.488992 9 1 0 -1.108698 -1.394814 -0.587235 10 1 0 -0.199069 0.744149 -1.507464 11 1 0 -1.162438 1.664252 -0.365054 12 1 0 1.162455 1.664867 0.365084 13 1 0 0.199410 0.744969 1.507895 14 1 0 1.110281 -1.393898 0.591628 15 1 0 3.334835 -1.240915 -0.331868 16 1 0 3.163768 0.568465 -0.493380 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9145853 1.6582049 1.5543813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4922492591 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) = -231.691530142 A.U. after 13 cycles Convg = 0.5683D-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 -0.000008707 0.000075698 0.000019676 2 6 0.000018704 -0.000034450 -0.000063026 3 6 -0.000010502 0.000023092 -0.000018310 4 6 0.000028542 -0.000021003 -0.000017601 5 6 -0.000031555 0.000017407 0.000050422 6 6 0.000004234 0.000011936 0.000004940 7 1 -0.000004758 -0.000019186 0.000015504 8 1 0.000000669 -0.000035755 0.000009316 9 1 -0.000016066 -0.000005646 0.000005484 10 1 -0.000007458 0.000028560 -0.000018295 11 1 0.000025476 -0.000023179 -0.000006311 12 1 -0.000007068 0.000010567 0.000010459 13 1 0.000005728 -0.000020099 0.000002520 14 1 0.000011749 -0.000012874 -0.000000420 15 1 -0.000002801 -0.000000746 0.000010875 16 1 -0.000006183 0.000005680 -0.000005234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075698 RMS 0.000022483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062758 RMS 0.000017287 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 2 3 4 5 6 Trust test= 9.57D-01 RLast= 1.23D-02 DXMaxT set to 6.35D-01 Eigenvalues --- 0.00186 0.00230 0.00620 0.01719 0.01994 Eigenvalues --- 0.03171 0.03207 0.03303 0.04115 0.04632 Eigenvalues --- 0.04904 0.05456 0.05549 0.09217 0.09276 Eigenvalues --- 0.12867 0.13184 0.15697 0.15989 0.16000 Eigenvalues --- 0.16002 0.16028 0.16212 0.20597 0.22117 Eigenvalues --- 0.22670 0.22816 0.27543 0.31317 0.32204 Eigenvalues --- 0.35187 0.35296 0.35488 0.36140 0.36341 Eigenvalues --- 0.36602 0.36669 0.36682 0.36800 0.36861 Eigenvalues --- 0.62900 0.633061000.000001000.000001000.00000 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=-3.04522649D-07. Quartic linear search produced a step of -0.04144. Iteration 1 RMS(Cart)= 0.00200387 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48772 -0.00005 0.00001 -0.00007 -0.00006 2.48766 R2 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R3 2.03105 0.00000 0.00000 0.00000 0.00000 2.03104 R4 2.85322 0.00002 0.00000 0.00005 0.00005 2.85327 R5 2.03269 0.00002 -0.00001 0.00006 0.00005 2.03274 R6 2.93905 0.00001 0.00000 0.00003 0.00002 2.93907 R7 2.05082 -0.00003 0.00000 -0.00008 -0.00008 2.05075 R8 2.04956 0.00003 -0.00001 0.00008 0.00007 2.04963 R9 2.85306 0.00006 -0.00001 0.00018 0.00017 2.85323 R10 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R11 2.05078 -0.00001 0.00000 -0.00003 -0.00003 2.05075 R12 2.48766 0.00001 0.00000 0.00000 0.00001 2.48767 R13 2.03277 -0.00001 0.00000 -0.00003 -0.00003 2.03274 R14 2.02847 0.00001 0.00000 0.00002 0.00002 2.02849 R15 2.03106 -0.00001 0.00000 -0.00002 -0.00002 2.03104 A1 2.12711 -0.00001 0.00001 -0.00011 -0.00010 2.12701 A2 2.12664 0.00000 0.00000 0.00001 0.00001 2.12665 A3 2.02943 0.00001 -0.00001 0.00010 0.00009 2.02952 A4 2.17145 0.00003 -0.00005 0.00023 0.00018 2.17163 A5 2.08643 -0.00002 0.00000 -0.00009 -0.00009 2.08634 A6 2.02527 -0.00001 0.00005 -0.00013 -0.00008 2.02518 A7 1.96136 0.00003 0.00001 0.00007 0.00008 1.96144 A8 1.91769 -0.00001 0.00002 -0.00014 -0.00012 1.91757 A9 1.91015 0.00000 0.00000 0.00009 0.00009 1.91024 A10 1.89043 -0.00002 -0.00002 -0.00011 -0.00013 1.89030 A11 1.89833 0.00001 -0.00001 0.00015 0.00014 1.89848 A12 1.88417 0.00000 0.00000 -0.00007 -0.00006 1.88411 A13 1.96134 0.00003 0.00006 0.00003 0.00009 1.96143 A14 1.89831 0.00002 -0.00003 0.00023 0.00020 1.89851 A15 1.89042 -0.00003 -0.00002 -0.00013 -0.00015 1.89028 A16 1.91042 -0.00003 -0.00001 -0.00014 -0.00015 1.91028 A17 1.91752 0.00001 -0.00001 0.00005 0.00003 1.91755 A18 1.88411 0.00000 0.00001 -0.00004 -0.00003 1.88408 A19 2.17158 0.00001 0.00001 0.00004 0.00005 2.17163 A20 2.02530 -0.00001 0.00001 -0.00011 -0.00010 2.02519 A21 2.08627 0.00000 -0.00002 0.00007 0.00005 2.08632 A22 2.12695 0.00001 0.00000 0.00004 0.00004 2.12699 A23 2.12668 -0.00001 0.00000 -0.00002 -0.00002 2.12666 A24 2.02955 0.00000 0.00000 -0.00002 -0.00002 2.02953 D1 -3.12736 -0.00002 -0.00013 -0.00017 -0.00030 -3.12766 D2 0.00431 -0.00002 -0.00003 -0.00028 -0.00032 0.00400 D3 0.01717 0.00003 0.00007 0.00060 0.00067 0.01784 D4 -3.13434 0.00003 0.00017 0.00048 0.00065 -3.13369 D5 1.90803 0.00002 -0.00007 -0.00019 -0.00026 1.90777 D6 -2.26897 0.00000 -0.00008 -0.00038 -0.00046 -2.26943 D7 -0.20294 0.00000 -0.00006 -0.00049 -0.00056 -0.20350 D8 -1.22396 0.00001 -0.00016 -0.00008 -0.00024 -1.22420 D9 0.88222 0.00000 -0.00016 -0.00027 -0.00044 0.88178 D10 2.94825 -0.00001 -0.00015 -0.00039 -0.00054 2.94771 D11 1.10942 0.00000 -0.00009 0.00127 0.00118 1.11060 D12 -3.05569 -0.00001 -0.00009 0.00127 0.00118 -3.05451 D13 -1.01216 -0.00001 -0.00010 0.00128 0.00118 -1.01098 D14 -1.01239 0.00001 -0.00011 0.00148 0.00137 -1.01102 D15 1.10568 0.00000 -0.00011 0.00148 0.00138 1.10706 D16 -3.13396 0.00000 -0.00012 0.00149 0.00137 -3.13259 D17 -3.05601 0.00001 -0.00010 0.00154 0.00144 -3.05457 D18 -0.93794 0.00001 -0.00009 0.00154 0.00144 -0.93650 D19 1.10560 0.00001 -0.00011 0.00155 0.00144 1.10704 D20 1.90512 0.00002 0.00004 0.00321 0.00325 1.90837 D21 -1.22674 0.00002 0.00003 0.00304 0.00307 -1.22367 D22 -0.20600 0.00000 0.00004 0.00299 0.00304 -0.20296 D23 2.94532 0.00000 0.00003 0.00283 0.00286 2.94818 D24 -2.27202 0.00001 0.00004 0.00310 0.00314 -2.26888 D25 0.87930 0.00001 0.00003 0.00293 0.00296 0.88226 D26 -3.12757 0.00000 0.00000 -0.00017 -0.00017 -3.12774 D27 0.01792 0.00000 -0.00005 -0.00002 -0.00006 0.01785 D28 0.00397 0.00000 0.00001 0.00000 0.00001 0.00398 D29 -3.13372 0.00000 -0.00003 0.00015 0.00012 -3.13360 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008418 0.001800 NO RMS Displacement 0.002003 0.001200 NO Predicted change in Energy=-1.551344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034025 -0.092701 0.035456 2 6 0 0.005716 0.026268 1.345881 3 6 0 1.275863 0.064556 2.161366 4 6 0 1.556101 1.474425 2.755214 5 6 0 0.492376 1.907185 3.735468 6 6 0 0.673337 2.002924 5.035867 7 1 0 -0.961517 -0.102842 -0.504832 8 1 0 0.860429 -0.188642 -0.552679 9 1 0 -0.913025 0.112644 1.898640 10 1 0 1.209364 -0.643505 2.981063 11 1 0 2.114568 -0.224364 1.537266 12 1 0 2.520143 1.458685 3.251985 13 1 0 1.613474 2.184011 1.936142 14 1 0 -0.470628 2.138365 3.315625 15 1 0 -0.116803 2.303429 5.697403 16 1 0 1.621604 1.787998 5.493856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316414 0.000000 3 C 2.502005 1.509886 0.000000 4 C 3.518731 2.546973 1.555288 0.000000 5 C 4.238718 3.079742 2.546945 1.509864 0.000000 6 C 5.467734 4.238972 3.518958 2.501992 1.316416 7 H 1.073432 2.092211 3.484610 4.410677 4.912653 8 H 1.074782 2.093144 2.757306 3.767215 4.787082 9 H 2.070329 1.075680 2.205124 2.946990 2.927365 10 H 3.244380 2.138033 1.085208 2.157977 2.754853 11 H 2.624732 2.132300 1.084620 2.163601 3.465126 12 H 4.390515 3.465169 2.163626 1.084622 2.132310 13 H 3.392680 2.754842 2.157962 1.085211 2.138005 14 H 3.990963 2.927072 2.946732 2.205110 1.075681 15 H 6.148653 4.912863 4.410854 3.484585 2.092200 16 H 6.006018 4.787534 3.767662 2.757313 2.093152 6 7 8 9 10 6 C 0.000000 7 H 6.148687 0.000000 8 H 6.005815 1.824593 0.000000 9 H 3.991478 2.413600 3.040539 0.000000 10 H 3.393101 4.142041 3.579942 2.499587 0.000000 11 H 4.390691 3.694216 2.437624 3.067651 1.754885 12 H 2.624715 5.354810 4.465848 3.928105 2.492136 13 H 3.244218 4.221212 3.520056 3.267287 3.041384 14 H 2.070322 4.456442 4.706427 2.511395 3.266972 15 H 1.073431 6.706073 6.799186 4.456917 4.221569 16 H 1.074782 6.799415 6.406799 4.707093 3.520835 11 12 13 14 15 11 H 0.000000 12 H 2.436679 0.000000 13 H 2.492082 1.754876 0.000000 14 H 3.927886 3.067691 2.499708 0.000000 15 H 5.354951 3.694205 4.141884 2.413567 0.000000 16 H 4.466231 2.437582 3.579695 3.040539 1.824598 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 2.726658 -0.366694 -0.197617 2 6 0 1.510308 -0.438379 0.300680 3 6 0 0.597397 0.747978 0.497930 4 6 0 -0.597349 0.747903 -0.497813 5 6 0 -1.510205 -0.438443 -0.300412 6 6 0 -2.726796 -0.366662 0.197288 7 1 0 3.336548 -1.239796 -0.331720 8 1 0 3.165650 0.569907 -0.489544 9 1 0 1.110205 -1.394822 0.587426 10 1 0 0.199626 0.743416 1.507599 11 1 0 1.162290 1.664335 0.365317 12 1 0 -1.162251 1.664282 -0.365377 13 1 0 -0.199552 0.743190 -1.507475 14 1 0 -1.109895 -1.394975 -0.586570 15 1 0 -3.336654 -1.239776 0.331451 16 1 0 -3.166048 0.570023 0.488555 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9270695 1.6571095 1.5534315 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4770544893 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) = -231.691530318 A.U. after 13 cycles Convg = 0.5609D-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 0.000001526 -0.000009471 0.000000893 2 6 0.000005472 0.000007989 0.000008725 3 6 -0.000000365 0.000001860 -0.000009856 4 6 -0.000001995 -0.000002703 -0.000001560 5 6 0.000001070 -0.000001960 0.000003754 6 6 0.000003987 0.000014600 -0.000004509 7 1 -0.000000593 0.000000473 0.000001654 8 1 -0.000000473 0.000000308 0.000000860 9 1 -0.000003099 0.000003069 -0.000004294 10 1 0.000000904 -0.000006004 -0.000001625 11 1 0.000001336 0.000004079 0.000000817 12 1 -0.000003583 -0.000006636 0.000001304 13 1 0.000001900 0.000004792 0.000000801 14 1 -0.000002355 -0.000004127 0.000002880 15 1 -0.000000984 -0.000002380 0.000001144 16 1 -0.000002748 -0.000003889 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014600 RMS 0.000004316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008212 RMS 0.000002833 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.14D+00 RLast= 8.64D-03 DXMaxT set to 6.35D-01 Eigenvalues --- 0.00179 0.00233 0.00506 0.01722 0.01999 Eigenvalues --- 0.03176 0.03254 0.03324 0.04128 0.04715 Eigenvalues --- 0.04933 0.05453 0.05565 0.09222 0.09288 Eigenvalues --- 0.12896 0.13508 0.15846 0.15990 0.16000 Eigenvalues --- 0.16003 0.16049 0.16213 0.21036 0.22138 Eigenvalues --- 0.22584 0.22874 0.27578 0.31218 0.32456 Eigenvalues --- 0.35238 0.35286 0.35486 0.36204 0.36498 Eigenvalues --- 0.36621 0.36674 0.36717 0.36803 0.36984 Eigenvalues --- 0.62927 0.634451000.000001000.000001000.00000 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=-3.04960816D-08. Quartic linear search produced a step of 0.15929. Iteration 1 RMS(Cart)= 0.00056419 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 0.00000 -0.00001 -0.00001 -0.00002 2.48765 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R4 2.85327 -0.00001 0.00001 -0.00003 -0.00002 2.85325 R5 2.03274 0.00000 0.00001 0.00001 0.00001 2.03276 R6 2.93907 0.00000 0.00000 -0.00001 -0.00001 2.93906 R7 2.05075 0.00000 -0.00001 0.00001 -0.00001 2.05074 R8 2.04963 0.00000 0.00001 0.00000 0.00001 2.04965 R9 2.85323 0.00000 0.00003 0.00001 0.00003 2.85326 R10 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R11 2.05075 0.00000 0.00000 0.00001 0.00001 2.05076 R12 2.48767 0.00000 0.00000 -0.00001 -0.00001 2.48766 R13 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 A1 2.12701 0.00000 -0.00002 -0.00001 -0.00003 2.12698 A2 2.12665 0.00000 0.00000 0.00000 0.00000 2.12665 A3 2.02952 0.00000 0.00001 0.00001 0.00003 2.02954 A4 2.17163 0.00000 0.00003 0.00000 0.00003 2.17165 A5 2.08634 0.00000 -0.00002 -0.00003 -0.00004 2.08630 A6 2.02518 0.00001 -0.00001 0.00003 0.00001 2.02520 A7 1.96144 0.00000 0.00001 0.00000 0.00001 1.96145 A8 1.91757 0.00000 -0.00002 -0.00003 -0.00005 1.91752 A9 1.91024 0.00000 0.00001 0.00002 0.00004 1.91027 A10 1.89030 0.00000 -0.00002 0.00003 0.00001 1.89031 A11 1.89848 0.00000 0.00002 -0.00001 0.00001 1.89849 A12 1.88411 0.00000 -0.00001 -0.00001 -0.00002 1.88408 A13 1.96143 0.00001 0.00001 0.00001 0.00002 1.96145 A14 1.89851 -0.00001 0.00003 -0.00004 -0.00001 1.89850 A15 1.89028 0.00000 -0.00002 0.00004 0.00002 1.89029 A16 1.91028 0.00000 -0.00002 -0.00001 -0.00003 1.91024 A17 1.91755 0.00000 0.00001 0.00000 0.00000 1.91755 A18 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A19 2.17163 0.00000 0.00001 0.00000 0.00001 2.17164 A20 2.02519 0.00000 -0.00002 0.00001 0.00000 2.02519 A21 2.08632 0.00000 0.00001 -0.00001 0.00000 2.08632 A22 2.12699 0.00000 0.00001 0.00001 0.00001 2.12700 A23 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12665 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.12766 0.00000 -0.00005 0.00001 -0.00003 -3.12770 D2 0.00400 0.00000 -0.00005 0.00012 0.00007 0.00407 D3 0.01784 0.00000 0.00011 -0.00015 -0.00004 0.01780 D4 -3.13369 0.00000 0.00010 -0.00004 0.00007 -3.13362 D5 1.90777 0.00000 -0.00004 0.00073 0.00068 1.90846 D6 -2.26943 0.00001 -0.00007 0.00074 0.00067 -2.26876 D7 -0.20350 0.00000 -0.00009 0.00072 0.00063 -0.20287 D8 -1.22420 0.00000 -0.00004 0.00062 0.00058 -1.22362 D9 0.88178 0.00000 -0.00007 0.00063 0.00056 0.88235 D10 2.94771 0.00000 -0.00009 0.00061 0.00053 2.94824 D11 1.11060 0.00000 0.00019 -0.00009 0.00010 1.11070 D12 -3.05451 0.00000 0.00019 -0.00012 0.00007 -3.05445 D13 -1.01098 0.00000 0.00019 -0.00012 0.00007 -1.01091 D14 -1.01102 0.00000 0.00022 -0.00007 0.00015 -1.01087 D15 1.10706 0.00000 0.00022 -0.00011 0.00011 1.10717 D16 -3.13259 0.00000 0.00022 -0.00010 0.00012 -3.13248 D17 -3.05457 0.00000 0.00023 -0.00007 0.00016 -3.05441 D18 -0.93650 0.00000 0.00023 -0.00010 0.00013 -0.93637 D19 1.10704 0.00000 0.00023 -0.00010 0.00013 1.10717 D20 1.90837 0.00000 0.00052 0.00054 0.00106 1.90942 D21 -1.22367 0.00000 0.00049 0.00050 0.00099 -1.22269 D22 -0.20296 0.00000 0.00048 0.00059 0.00108 -0.20189 D23 2.94818 0.00000 0.00046 0.00055 0.00101 2.94919 D24 -2.26888 0.00000 0.00050 0.00060 0.00110 -2.26779 D25 0.88226 0.00000 0.00047 0.00055 0.00103 0.88329 D26 -3.12774 0.00000 -0.00003 0.00006 0.00003 -3.12771 D27 0.01785 0.00000 -0.00001 -0.00015 -0.00016 0.01769 D28 0.00398 0.00000 0.00000 0.00010 0.00010 0.00409 D29 -3.13360 0.00000 0.00002 -0.00011 -0.00009 -3.13369 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002159 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.863817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033953 -0.092852 0.035184 2 6 0 0.005715 0.026533 1.345565 3 6 0 1.275771 0.064583 2.161186 4 6 0 1.556004 1.474291 2.755412 5 6 0 0.492274 1.906826 3.735786 6 6 0 0.673553 2.003323 5.036081 7 1 0 -0.961415 -0.102825 -0.505155 8 1 0 0.860515 -0.189310 -0.552843 9 1 0 -0.913075 0.113360 1.898188 10 1 0 1.209111 -0.643676 2.980695 11 1 0 2.114554 -0.224258 1.537142 12 1 0 2.520021 1.458397 3.252215 13 1 0 1.613422 2.184107 1.936538 14 1 0 -0.470989 2.137222 3.316111 15 1 0 -0.116592 2.303599 5.697717 16 1 0 1.622060 1.789113 5.493898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316406 0.000000 3 C 2.502008 1.509877 0.000000 4 C 3.519025 2.546972 1.555285 0.000000 5 C 4.239113 3.079837 2.546977 1.509881 0.000000 6 C 5.468407 4.239529 3.519432 2.502008 1.316412 7 H 1.073430 2.092186 3.484595 4.410895 4.912992 8 H 1.074780 2.093137 2.757327 3.767735 4.787664 9 H 2.070304 1.075688 2.205129 2.946746 2.927164 10 H 3.244171 2.137988 1.085205 2.157979 2.754829 11 H 2.624734 2.132323 1.084627 2.163614 3.465162 12 H 4.390723 3.465153 2.163613 1.084618 2.132297 13 H 3.393160 2.754832 2.157976 1.085215 2.138026 14 H 3.991079 2.926654 2.946329 2.205122 1.075679 15 H 6.149316 4.913371 4.411227 3.484607 2.092205 16 H 6.006807 4.788311 3.768407 2.757314 2.093139 6 7 8 9 10 6 C 0.000000 7 H 6.149332 0.000000 8 H 6.006551 1.824604 0.000000 9 H 3.991957 2.413531 3.040523 0.000000 10 H 3.393824 4.141842 3.579645 2.499720 0.000000 11 H 4.391033 3.694227 2.437596 3.067715 1.754873 12 H 2.624608 5.354965 4.466247 3.927933 2.492172 13 H 3.243949 4.221577 3.520936 3.266902 3.041396 14 H 2.070314 4.456502 4.706852 2.510371 3.266288 15 H 1.073433 6.706730 6.799914 4.457348 4.222101 16 H 1.074778 6.800178 6.407588 4.707886 3.522099 11 12 13 14 15 11 H 0.000000 12 H 2.436638 0.000000 13 H 2.492162 1.754874 0.000000 14 H 3.927639 3.067740 2.500038 0.000000 15 H 5.355227 3.694128 4.141703 2.413571 0.000000 16 H 4.466781 2.437386 3.579233 3.040525 1.824596 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 2.726957 -0.366590 -0.197556 2 6 0 1.510463 -0.438385 0.300351 3 6 0 0.597549 0.747923 0.497806 4 6 0 -0.597445 0.747789 -0.497634 5 6 0 -1.510309 -0.438521 -0.299926 6 6 0 -2.727197 -0.366517 0.197002 7 1 0 3.336814 -1.239695 -0.331777 8 1 0 3.166087 0.570086 -0.489028 9 1 0 1.110281 -1.394925 0.586691 10 1 0 0.200042 0.743307 1.507576 11 1 0 1.162348 1.664333 0.365097 12 1 0 -1.162305 1.664176 -0.365105 13 1 0 -0.199919 0.743013 -1.507407 14 1 0 -1.109756 -1.395205 -0.585230 15 1 0 -3.337042 -1.239598 0.331455 16 1 0 -3.166656 0.570313 0.487475 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9309753 1.6568133 1.5531169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4733621049 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) = -231.691530343 A.U. after 7 cycles Convg = 0.7836D-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 0.000001895 -0.000006962 -0.000006503 2 6 -0.000000470 0.000002615 0.000013621 3 6 -0.000000657 0.000002077 -0.000005557 4 6 -0.000007952 -0.000001735 0.000004773 5 6 0.000008544 -0.000000679 -0.000008922 6 6 -0.000000939 -0.000002202 0.000002096 7 1 0.000000060 -0.000001643 -0.000002113 8 1 -0.000000974 0.000002282 -0.000000906 9 1 0.000003352 0.000003843 -0.000005116 10 1 0.000003305 -0.000007386 0.000004477 11 1 -0.000005426 0.000006695 0.000000539 12 1 0.000000279 -0.000003494 0.000001238 13 1 -0.000000678 0.000003336 0.000000771 14 1 -0.000002284 0.000000052 0.000002583 15 1 0.000001257 0.000002930 -0.000001701 16 1 0.000000687 0.000000270 0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013621 RMS 0.000004216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011955 RMS 0.000003641 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.34D+00 RLast= 2.99D-03 DXMaxT set to 6.35D-01 Eigenvalues --- 0.00167 0.00214 0.00312 0.01723 0.02008 Eigenvalues --- 0.03173 0.03314 0.03457 0.04117 0.04882 Eigenvalues --- 0.05182 0.05456 0.05596 0.09219 0.09308 Eigenvalues --- 0.12959 0.13590 0.15902 0.15996 0.15998 Eigenvalues --- 0.16009 0.16020 0.16295 0.21185 0.22245 Eigenvalues --- 0.22500 0.23143 0.27611 0.31505 0.32853 Eigenvalues --- 0.35271 0.35305 0.35523 0.36208 0.36560 Eigenvalues --- 0.36613 0.36682 0.36752 0.36805 0.37955 Eigenvalues --- 0.63068 0.646331000.000001000.000001000.00000 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=-1.60662147D-08. Quartic linear search produced a step of 0.51873. Iteration 1 RMS(Cart)= 0.00067715 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48765 0.00001 -0.00001 0.00001 0.00001 2.48765 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R4 2.85325 0.00000 -0.00001 -0.00001 -0.00002 2.85324 R5 2.03276 -0.00001 0.00001 -0.00001 -0.00001 2.03275 R6 2.93906 0.00000 0.00000 0.00001 0.00000 2.93907 R7 2.05074 0.00001 0.00000 0.00002 0.00002 2.05076 R8 2.04965 -0.00001 0.00001 -0.00001 -0.00001 2.04964 R9 2.85326 -0.00001 0.00002 -0.00001 0.00000 2.85326 R10 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R11 2.05076 0.00000 0.00000 0.00000 0.00001 2.05076 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03103 A1 2.12698 0.00000 -0.00002 0.00001 -0.00001 2.12698 A2 2.12665 0.00000 0.00000 0.00000 0.00000 2.12666 A3 2.02954 0.00000 0.00001 -0.00001 0.00000 2.02955 A4 2.17165 -0.00001 0.00002 0.00000 0.00001 2.17167 A5 2.08630 0.00000 -0.00002 -0.00001 -0.00003 2.08626 A6 2.02520 0.00000 0.00001 0.00001 0.00002 2.02522 A7 1.96145 0.00001 0.00001 0.00008 0.00008 1.96153 A8 1.91752 0.00000 -0.00002 0.00003 0.00000 1.91752 A9 1.91027 -0.00001 0.00002 -0.00006 -0.00004 1.91023 A10 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A11 1.89849 0.00000 0.00001 -0.00004 -0.00003 1.89846 A12 1.88408 0.00000 -0.00001 -0.00001 -0.00002 1.88406 A13 1.96145 0.00001 0.00001 0.00006 0.00007 1.96153 A14 1.89850 -0.00001 0.00000 -0.00003 -0.00004 1.89846 A15 1.89029 0.00000 0.00001 0.00001 0.00002 1.89031 A16 1.91024 0.00000 -0.00002 -0.00004 -0.00005 1.91019 A17 1.91755 -0.00001 0.00000 0.00000 0.00000 1.91755 A18 1.88408 0.00000 0.00000 0.00000 -0.00001 1.88408 A19 2.17164 0.00000 0.00000 -0.00001 0.00000 2.17164 A20 2.02519 0.00000 0.00000 0.00002 0.00002 2.02521 A21 2.08632 0.00000 0.00000 -0.00002 -0.00002 2.08630 A22 2.12700 0.00000 0.00001 -0.00001 0.00000 2.12700 A23 2.12665 0.00000 -0.00001 0.00001 0.00000 2.12665 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.12770 0.00000 -0.00002 -0.00008 -0.00010 -3.12779 D2 0.00407 0.00000 0.00004 -0.00004 0.00000 0.00407 D3 0.01780 0.00000 -0.00002 -0.00007 -0.00009 0.01771 D4 -3.13362 0.00000 0.00003 -0.00003 0.00000 -3.13362 D5 1.90846 0.00000 0.00035 0.00064 0.00099 1.90945 D6 -2.26876 0.00000 0.00035 0.00071 0.00105 -2.26771 D7 -0.20287 0.00000 0.00033 0.00068 0.00101 -0.20186 D8 -1.22362 0.00000 0.00030 0.00060 0.00090 -1.22272 D9 0.88235 0.00000 0.00029 0.00067 0.00097 0.88331 D10 2.94824 0.00000 0.00027 0.00064 0.00092 2.94916 D11 1.11070 0.00000 0.00005 0.00033 0.00038 1.11108 D12 -3.05445 0.00000 0.00003 0.00030 0.00034 -3.05411 D13 -1.01091 0.00000 0.00004 0.00029 0.00032 -1.01058 D14 -1.01087 0.00000 0.00008 0.00024 0.00032 -1.01055 D15 1.10717 0.00000 0.00006 0.00022 0.00028 1.10745 D16 -3.13248 0.00000 0.00006 0.00020 0.00026 -3.13221 D17 -3.05441 0.00000 0.00008 0.00028 0.00036 -3.05405 D18 -0.93637 0.00000 0.00007 0.00025 0.00032 -0.93606 D19 1.10717 0.00000 0.00007 0.00023 0.00030 1.10747 D20 1.90942 0.00000 0.00055 0.00004 0.00059 1.91001 D21 -1.22269 0.00000 0.00051 -0.00006 0.00045 -1.22223 D22 -0.20189 0.00000 0.00056 0.00007 0.00062 -0.20126 D23 2.94919 0.00000 0.00052 -0.00004 0.00049 2.94967 D24 -2.26779 0.00000 0.00057 0.00010 0.00066 -2.26712 D25 0.88329 0.00000 0.00053 -0.00001 0.00053 0.88381 D26 -3.12771 0.00000 0.00002 -0.00017 -0.00016 -3.12787 D27 0.01769 0.00000 -0.00008 0.00002 -0.00007 0.01762 D28 0.00409 0.00000 0.00005 -0.00007 -0.00002 0.00407 D29 -3.13369 0.00000 -0.00005 0.00012 0.00008 -3.13362 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-1.131685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033760 -0.093359 0.034792 2 6 0 0.005665 0.026880 1.345105 3 6 0 1.275533 0.064785 2.161010 4 6 0 1.555753 1.474349 2.755588 5 6 0 0.492189 1.906635 3.736253 6 6 0 0.673883 2.003434 5.036467 7 1 0 -0.961109 -0.103275 -0.505744 8 1 0 0.860793 -0.190612 -0.552971 9 1 0 -0.913225 0.114486 1.897431 10 1 0 1.208716 -0.643660 2.980356 11 1 0 2.114422 -0.223948 1.537066 12 1 0 2.519828 1.458335 3.252275 13 1 0 1.613067 2.184405 1.936910 14 1 0 -0.471281 2.136706 3.316878 15 1 0 -0.116112 2.303650 5.698309 16 1 0 1.622617 1.789623 5.493998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316409 0.000000 3 C 2.502011 1.509868 0.000000 4 C 3.519516 2.547038 1.555287 0.000000 5 C 4.239978 3.080223 2.547043 1.509882 0.000000 6 C 5.469374 4.240216 3.519743 2.502006 1.316411 7 H 1.073430 2.092184 3.484593 4.411324 4.913894 8 H 1.074779 2.093141 2.757341 3.768505 4.788712 9 H 2.070286 1.075685 2.205132 2.946441 2.927158 10 H 3.243906 2.137990 1.085214 2.157990 2.754777 11 H 2.624608 2.132280 1.084623 2.163589 3.465177 12 H 4.390987 3.465166 2.163587 1.084617 2.132259 13 H 3.393862 2.754794 2.157994 1.085218 2.138027 14 H 3.992080 2.926898 2.946226 2.205137 1.075678 15 H 6.150436 4.914153 4.411540 3.484607 2.092204 16 H 6.007673 4.789061 3.768865 2.757310 2.093138 6 7 8 9 10 6 C 0.000000 7 H 6.150408 0.000000 8 H 6.007544 1.824605 0.000000 9 H 3.992566 2.413496 3.040509 0.000000 10 H 3.394222 4.141624 3.579205 2.500029 0.000000 11 H 4.391149 3.694120 2.437407 3.067743 1.754865 12 H 2.624497 5.355208 4.466690 3.927771 2.492256 13 H 3.243774 4.222135 3.522234 3.266232 3.041420 14 H 2.070302 4.457565 4.708137 2.509884 3.265895 15 H 1.073433 6.708024 6.801044 4.458083 4.222449 16 H 1.074777 6.801147 6.408396 4.708702 3.522865 11 12 13 14 15 11 H 0.000000 12 H 2.436467 0.000000 13 H 2.492268 1.754873 0.000000 14 H 3.927630 3.067750 2.500218 0.000000 15 H 5.355370 3.694025 4.141546 2.413552 0.000000 16 H 4.466951 2.437224 3.578941 3.040514 1.824594 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 2.727507 -0.366277 -0.197278 2 6 0 1.510713 -0.438471 0.299847 3 6 0 0.597639 0.747649 0.497628 4 6 0 -0.597579 0.747561 -0.497546 5 6 0 -1.510620 -0.438572 -0.299587 6 6 0 -2.727639 -0.366227 0.196970 7 1 0 3.337495 -1.239261 -0.331689 8 1 0 3.166757 0.570611 -0.487879 9 1 0 1.110448 -1.395233 0.585316 10 1 0 0.200359 0.742866 1.507496 11 1 0 1.162293 1.664144 0.364920 12 1 0 -1.162290 1.664027 -0.364932 13 1 0 -0.200299 0.742682 -1.507418 14 1 0 -1.110155 -1.395412 -0.584486 15 1 0 -3.337667 -1.239170 0.331493 16 1 0 -3.167058 0.570765 0.486976 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368382 1.6563240 1.5526843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4670901144 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) = -231.691530356 A.U. after 7 cycles Convg = 0.5052D-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 0.000002587 -0.000004588 -0.000002736 2 6 -0.000003393 0.000004235 0.000010813 3 6 0.000002387 0.000000891 -0.000001468 4 6 -0.000008826 -0.000004991 0.000006618 5 6 0.000008106 0.000002305 -0.000013611 6 6 0.000000559 0.000002151 0.000002449 7 1 0.000000502 -0.000000913 -0.000002222 8 1 -0.000000517 0.000002497 -0.000001294 9 1 0.000001780 0.000002379 -0.000001396 10 1 0.000001528 -0.000003356 0.000002646 11 1 -0.000002415 0.000003499 -0.000000286 12 1 0.000002298 -0.000001739 -0.000000980 13 1 -0.000001174 0.000002118 0.000000333 14 1 -0.000003664 -0.000001435 0.000001212 15 1 -0.000000040 -0.000000837 -0.000001327 16 1 0.000000283 -0.000002215 0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013611 RMS 0.000003843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010216 RMS 0.000002430 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Trust test= 1.10D+00 RLast= 2.93D-03 DXMaxT set to 6.35D-01 Eigenvalues --- 0.00178 0.00182 0.00276 0.01772 0.02014 Eigenvalues --- 0.03166 0.03327 0.03553 0.04181 0.04841 Eigenvalues --- 0.05164 0.05477 0.05580 0.09231 0.09314 Eigenvalues --- 0.12961 0.13429 0.15608 0.15987 0.15998 Eigenvalues --- 0.16006 0.16016 0.16432 0.20258 0.22207 Eigenvalues --- 0.22562 0.23450 0.27822 0.31488 0.33200 Eigenvalues --- 0.35267 0.35346 0.35529 0.36204 0.36414 Eigenvalues --- 0.36627 0.36686 0.36727 0.36808 0.37150 Eigenvalues --- 0.63118 0.640041000.000001000.000001000.00000 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 0.11102. Iteration 1 RMS(Cart)= 0.00022073 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R4 2.85324 0.00000 0.00000 -0.00001 -0.00001 2.85323 R5 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 R6 2.93907 -0.00001 0.00000 -0.00002 -0.00002 2.93905 R7 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R8 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R9 2.85326 -0.00001 0.00000 -0.00003 -0.00003 2.85324 R10 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R11 2.05076 0.00000 0.00000 0.00000 0.00000 2.05077 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00001 0.00001 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 A1 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A2 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A3 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02953 A4 2.17167 -0.00001 0.00000 -0.00002 -0.00002 2.17164 A5 2.08626 0.00000 0.00000 0.00001 0.00001 2.08627 A6 2.02522 0.00000 0.00000 0.00001 0.00002 2.02523 A7 1.96153 0.00000 0.00001 0.00000 0.00001 1.96154 A8 1.91752 0.00000 0.00000 0.00001 0.00001 1.91753 A9 1.91023 0.00000 0.00000 -0.00001 -0.00001 1.91022 A10 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A11 1.89846 0.00000 0.00000 -0.00001 -0.00001 1.89845 A12 1.88406 0.00000 0.00000 0.00001 0.00001 1.88407 A13 1.96153 0.00000 0.00001 0.00001 0.00002 1.96154 A14 1.89846 0.00000 0.00000 -0.00001 -0.00002 1.89845 A15 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A16 1.91019 0.00000 -0.00001 0.00003 0.00002 1.91021 A17 1.91755 0.00000 0.00000 -0.00002 -0.00002 1.91753 A18 1.88408 0.00000 0.00000 0.00000 0.00000 1.88408 A19 2.17164 0.00000 0.00000 0.00000 0.00000 2.17163 A20 2.02521 0.00000 0.00000 0.00002 0.00002 2.02523 A21 2.08630 0.00000 0.00000 -0.00001 -0.00002 2.08628 A22 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A23 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.12779 0.00000 -0.00001 -0.00003 -0.00004 -3.12783 D2 0.00407 0.00000 0.00000 -0.00003 -0.00003 0.00404 D3 0.01771 0.00000 -0.00001 -0.00005 -0.00006 0.01764 D4 -3.13362 0.00000 0.00000 -0.00005 -0.00005 -3.13367 D5 1.90945 0.00000 0.00011 0.00028 0.00039 1.90984 D6 -2.26771 0.00000 0.00012 0.00028 0.00040 -2.26731 D7 -0.20186 0.00000 0.00011 0.00030 0.00041 -0.20145 D8 -1.22272 0.00000 0.00010 0.00028 0.00038 -1.22234 D9 0.88331 0.00000 0.00011 0.00028 0.00039 0.88370 D10 2.94916 0.00000 0.00010 0.00029 0.00040 2.94955 D11 1.11108 0.00000 0.00004 -0.00017 -0.00013 1.11095 D12 -3.05411 0.00000 0.00004 -0.00014 -0.00010 -3.05421 D13 -1.01058 0.00000 0.00004 -0.00015 -0.00011 -1.01070 D14 -1.01055 0.00000 0.00004 -0.00018 -0.00015 -1.01069 D15 1.10745 0.00000 0.00003 -0.00015 -0.00012 1.10733 D16 -3.13221 0.00000 0.00003 -0.00016 -0.00013 -3.13234 D17 -3.05405 0.00000 0.00004 -0.00019 -0.00015 -3.05420 D18 -0.93606 0.00000 0.00004 -0.00016 -0.00012 -0.93618 D19 1.10747 0.00000 0.00003 -0.00016 -0.00013 1.10734 D20 1.91001 0.00000 0.00007 -0.00021 -0.00014 1.90987 D21 -1.22223 0.00000 0.00005 -0.00012 -0.00007 -1.22231 D22 -0.20126 0.00000 0.00007 -0.00022 -0.00015 -0.20141 D23 2.94967 0.00000 0.00005 -0.00013 -0.00008 2.94960 D24 -2.26712 0.00000 0.00007 -0.00022 -0.00015 -2.26727 D25 0.88381 0.00000 0.00006 -0.00013 -0.00007 0.88374 D26 -3.12787 0.00000 -0.00002 0.00007 0.00005 -3.12782 D27 0.01762 0.00000 -0.00001 0.00001 0.00000 0.01762 D28 0.00407 0.00000 0.00000 -0.00002 -0.00002 0.00405 D29 -3.13362 0.00000 0.00001 -0.00008 -0.00008 -3.13369 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.221207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0757 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5553 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0846 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0846 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8667 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8485 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2845 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4274 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5341 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0364 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.3877 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.8659 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.448 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.307 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.7737 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.9488 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3873 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7739 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.3071 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4457 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.8676 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.9497 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4256 -DE/DX = 0.0 ! ! A20 A(4,5,14) 116.0362 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.5361 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8481 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2833 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.2092 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.233 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 1.0144 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.5434 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 109.4033 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -129.93 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -11.5658 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -70.0566 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 50.6101 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 168.9744 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 63.6603 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -174.9874 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -57.9022 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -57.9002 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 63.4521 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -179.4626 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -174.9843 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -53.632 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 63.4533 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 109.4358 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -70.0289 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -11.5316 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 169.0037 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -129.8965 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 50.6389 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.2138 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0098 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2333 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.5431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033760 -0.093359 0.034792 2 6 0 0.005665 0.026880 1.345105 3 6 0 1.275533 0.064785 2.161010 4 6 0 1.555753 1.474349 2.755588 5 6 0 0.492189 1.906635 3.736253 6 6 0 0.673883 2.003434 5.036467 7 1 0 -0.961109 -0.103275 -0.505744 8 1 0 0.860793 -0.190612 -0.552971 9 1 0 -0.913225 0.114486 1.897431 10 1 0 1.208716 -0.643660 2.980356 11 1 0 2.114422 -0.223948 1.537066 12 1 0 2.519828 1.458335 3.252275 13 1 0 1.613067 2.184405 1.936910 14 1 0 -0.471281 2.136706 3.316878 15 1 0 -0.116112 2.303650 5.698309 16 1 0 1.622617 1.789623 5.493998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316409 0.000000 3 C 2.502011 1.509868 0.000000 4 C 3.519516 2.547038 1.555287 0.000000 5 C 4.239978 3.080223 2.547043 1.509882 0.000000 6 C 5.469374 4.240216 3.519743 2.502006 1.316411 7 H 1.073430 2.092184 3.484593 4.411324 4.913894 8 H 1.074779 2.093141 2.757341 3.768505 4.788712 9 H 2.070286 1.075685 2.205132 2.946441 2.927158 10 H 3.243906 2.137990 1.085214 2.157990 2.754777 11 H 2.624608 2.132280 1.084623 2.163589 3.465177 12 H 4.390987 3.465166 2.163587 1.084617 2.132259 13 H 3.393862 2.754794 2.157994 1.085218 2.138027 14 H 3.992080 2.926898 2.946226 2.205137 1.075678 15 H 6.150436 4.914153 4.411540 3.484607 2.092204 16 H 6.007673 4.789061 3.768865 2.757310 2.093138 6 7 8 9 10 6 C 0.000000 7 H 6.150408 0.000000 8 H 6.007544 1.824605 0.000000 9 H 3.992566 2.413496 3.040509 0.000000 10 H 3.394222 4.141624 3.579205 2.500029 0.000000 11 H 4.391149 3.694120 2.437407 3.067743 1.754865 12 H 2.624497 5.355208 4.466690 3.927771 2.492256 13 H 3.243774 4.222135 3.522234 3.266232 3.041420 14 H 2.070302 4.457565 4.708137 2.509884 3.265895 15 H 1.073433 6.708024 6.801044 4.458083 4.222449 16 H 1.074777 6.801147 6.408396 4.708702 3.522865 11 12 13 14 15 11 H 0.000000 12 H 2.436467 0.000000 13 H 2.492268 1.754873 0.000000 14 H 3.927630 3.067750 2.500218 0.000000 15 H 5.355370 3.694025 4.141546 2.413552 0.000000 16 H 4.466951 2.437224 3.578941 3.040514 1.824594 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 2.727507 -0.366277 -0.197278 2 6 0 1.510713 -0.438471 0.299847 3 6 0 0.597639 0.747649 0.497628 4 6 0 -0.597579 0.747561 -0.497546 5 6 0 -1.510620 -0.438572 -0.299587 6 6 0 -2.727639 -0.366227 0.196970 7 1 0 3.337495 -1.239261 -0.331689 8 1 0 3.166757 0.570611 -0.487879 9 1 0 1.110448 -1.395233 0.585316 10 1 0 0.200359 0.742866 1.507496 11 1 0 1.162293 1.664144 0.364920 12 1 0 -1.162290 1.664027 -0.364932 13 1 0 -0.200299 0.742682 -1.507418 14 1 0 -1.110155 -1.395412 -0.584486 15 1 0 -3.337667 -1.239170 0.331493 16 1 0 -3.167058 0.570765 0.486976 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368382 1.6563240 1.5526843 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33533 0.34623 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45086 0.49785 0.52813 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85083 0.89120 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01038 1.02238 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11380 1.11962 1.13218 Alpha virt. eigenvalues -- 1.19801 1.20943 1.28290 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39429 1.41411 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45673 1.63143 1.64855 1.67810 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99122 2.09024 2.35752 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196570 0.541304 -0.081029 0.000614 0.000114 0.000000 2 C 0.541304 5.292921 0.269570 -0.089718 0.000238 0.000114 3 C -0.081029 0.269570 5.452925 0.249694 -0.089714 0.000615 4 C 0.000614 -0.089718 0.249694 5.452906 0.269577 -0.081026 5 C 0.000114 0.000238 -0.089714 0.269577 5.292904 0.541317 6 C 0.000000 0.000114 0.000615 -0.081026 0.541317 5.196555 7 H 0.396486 -0.051310 0.002588 -0.000067 0.000002 0.000000 8 H 0.399740 -0.054866 -0.001877 0.000052 0.000000 0.000000 9 H -0.041784 0.398319 -0.038321 -0.000598 0.001725 0.000110 10 H 0.001478 -0.046027 0.382230 -0.048027 -0.000136 0.001359 11 H 0.001128 -0.050732 0.391614 -0.039388 0.003776 -0.000035 12 H -0.000035 0.003776 -0.039388 0.391612 -0.050739 0.001130 13 H 0.001360 -0.000137 -0.048029 0.382228 -0.046025 0.001475 14 H 0.000110 0.001727 -0.000601 -0.038320 0.398313 -0.041779 15 H 0.000000 0.000002 -0.000067 0.002588 -0.051308 0.396484 16 H 0.000000 0.000000 0.000052 -0.001878 -0.054866 0.399741 7 8 9 10 11 12 1 C 0.396486 0.399740 -0.041784 0.001478 0.001128 -0.000035 2 C -0.051310 -0.054866 0.398319 -0.046027 -0.050732 0.003776 3 C 0.002588 -0.001877 -0.038321 0.382230 0.391614 -0.039388 4 C -0.000067 0.000052 -0.000598 -0.048027 -0.039388 0.391612 5 C 0.000002 0.000000 0.001725 -0.000136 0.003776 -0.050739 6 C 0.000000 0.000000 0.000110 0.001359 -0.000035 0.001130 7 H 0.466159 -0.021691 -0.001997 -0.000060 0.000060 0.000001 8 H -0.021691 0.469885 0.002280 0.000056 0.002309 -0.000002 9 H -0.001997 0.002280 0.454064 -0.000703 0.002159 -0.000032 10 H -0.000060 0.000056 -0.000703 0.503028 -0.022054 -0.000591 11 H 0.000060 0.002309 0.002159 -0.022054 0.496399 -0.002239 12 H 0.000001 -0.000002 -0.000032 -0.000591 -0.002239 0.496407 13 H -0.000012 0.000085 0.000241 0.003401 -0.000591 -0.022052 14 H -0.000002 0.000000 0.000275 0.000242 -0.000032 0.002159 15 H 0.000000 0.000000 -0.000002 -0.000012 0.000001 0.000060 16 H 0.000000 0.000000 0.000000 0.000085 -0.000002 0.002310 13 14 15 16 1 C 0.001360 0.000110 0.000000 0.000000 2 C -0.000137 0.001727 0.000002 0.000000 3 C -0.048029 -0.000601 -0.000067 0.000052 4 C 0.382228 -0.038320 0.002588 -0.001878 5 C -0.046025 0.398313 -0.051308 -0.054866 6 C 0.001475 -0.041779 0.396484 0.399741 7 H -0.000012 -0.000002 0.000000 0.000000 8 H 0.000085 0.000000 0.000000 0.000000 9 H 0.000241 0.000275 -0.000002 0.000000 10 H 0.003401 0.000242 -0.000012 0.000085 11 H -0.000591 -0.000032 0.000001 -0.000002 12 H -0.022052 0.002159 0.000060 0.002310 13 H 0.503027 -0.000701 -0.000060 0.000056 14 H -0.000701 0.454055 -0.001997 0.002280 15 H -0.000060 -0.001997 0.466162 -0.021692 16 H 0.000056 0.002280 -0.021692 0.469888 Mulliken atomic charges: 1 1 C -0.416056 2 C -0.215182 3 C -0.450262 4 C -0.450250 5 C -0.215178 6 C -0.416059 7 H 0.209844 8 H 0.204029 9 H 0.224263 10 H 0.225731 11 H 0.217626 12 H 0.217622 13 H 0.225733 14 H 0.224269 15 H 0.209842 16 H 0.204028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002183 2 C 0.009081 3 C -0.006906 4 C -0.006895 5 C 0.009092 6 C -0.002189 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8387 YY= -36.5657 ZZ= -41.5247 XY= -0.0006 XZ= -2.1784 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1377 YY= 2.4106 ZZ= -2.5483 XY= -0.0006 XZ= -2.1784 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0064 YYY= -1.6798 ZZZ= 0.0004 XYY= 0.0001 XXY= -0.4887 XXZ= -0.0040 XZZ= 0.0029 YZZ= 1.2944 YYZ= 0.0008 XYZ= -0.7482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3987 YYYY= -147.2951 ZZZZ= -92.3633 XXXY= -0.0075 XXXZ= -35.2093 YYYX= -0.0013 YYYZ= -0.0025 ZZZX= -2.2373 ZZZY= -0.0018 XXYY= -156.3734 XXZZ= -180.4222 YYZZ= -42.7007 XXYZ= -0.0048 YYXZ= -1.9374 ZZXY= -0.0004 N-N= 2.164670901144D+02 E-N=-9.711212197828D+02 KE= 2.312815096101D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.31640893 B2=1.50986819 B3=1.55528652 B4=1.50988234 B5=1.3164109 B6=1.07343044 B7=1.07477857 B8=1.07568509 B9=1.0852138 B10=1.0846231 B11=1.08461706 B12=1.08521801 B13=1.07567779 B14=1.07343282 B15=1.07477694 A1=124.42735118 A2=112.38766739 A3=112.3872587 A4=124.42561141 A5=121.86670867 A6=121.8484581 A7=119.53411276 A8=109.86590587 A9=109.44804849 A10=108.77389998 A11=108.30706971 A12=116.03619625 A13=121.86824979 A14=121.84807171 D1=109.40326137 D2=63.66026544 D3=109.43575325 D4=-179.20918952 D5=1.01444711 D6=179.44218075 D7=-129.93002017 D8=-11.56578356 D9=-174.98742368 D10=-57.90215307 D11=-70.0288957 D12=-179.21384278 D13=1.00981664 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche 4||0,1|C,-0.0337603947,-0.0933589096,0.0347 917871|C,0.005665102,0.026879836,1.3451050156|C,1.2755331577,0.0647853 449,2.1610095655|C,1.5557531615,1.4743489999,2.7555877551|C,0.49218890 73,1.9066347457,3.7362532415|C,0.673883072,2.0034338731,5.0364666117|H ,-0.9611089725,-0.1032749891,-0.505744244|H,0.8607927735,-0.1906118428 ,-0.5529713152|H,-0.9132253525,0.1144864381,1.8974308436|H,1.208715511 4,-0.6436603632,2.9803563019|H,2.1144219587,-0.2239478063,1.5370656428 |H,2.5198275803,1.4583348528,3.2522750015|H,1.6130665472,2.1844053416, 1.9369099844|H,-0.4712808425,2.1367059417,3.3168775297|H,-0.1161121085 ,2.3036499872,5.6983094364|H,1.6226166195,1.7896227811,5.493997972||Ve rsion=IA32W-G03RevE.01|State=1-A|HF=-231.6915304|RMSD=5.052e-009|RMSF= 3.843e-006|Thermal=0.|Dipole=0.0495655,-0.0083792,-0.0035032|PG=C01 [X (C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:38:10 2011.