Entering Link 1 = C:\G03W\l1.exe PID= 4620. 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 10-Feb-2011 ****************************************** %chk=anti_mol1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 H 7 B8 4 A7 1 D6 0 C 7 B9 4 A8 1 D7 0 H 10 B10 7 A9 4 D8 0 C 1 B11 4 A10 10 D9 0 H 12 B12 1 A11 4 D10 0 H 12 B13 1 A12 4 D11 0 C 12 B14 1 A13 4 D12 0 H 15 B15 12 A14 1 D13 0 Variables: B1 1.08476 B2 1.08555 B3 1.55293 B4 1.08476 B5 1.08555 B6 2.50522 B7 1.07338 B8 1.07465 B9 1.31614 B10 1.07693 B11 2.36633 B12 1.07 B13 1.07 B14 1.3552 B15 1.07 A1 107.71659 A2 109.40691 A3 109.4071 A4 108.34192 A5 119.73803 A6 151.50262 A7 92.18778 A8 29.63838 A9 119.67934 A10 123.96002 A11 102.77617 A12 124.78157 A13 37.84864 A14 118.44624 D1 117.56717 D2 180. D3 62.82261 D4 -85.07691 D5 75.52831 D6 -103.81989 D7 77.11825 D8 -178.90517 D9 145.7201 D10 -160.38163 D11 -19.1603 D12 76.28668 D13 176.64084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5529 estimate D2E/DX2 ! ! R4 R(1,15) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0848 estimate D2E/DX2 ! ! R6 R(4,6) 1.0855 estimate D2E/DX2 ! ! R7 R(4,10) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0734 estimate D2E/DX2 ! ! R9 R(7,9) 1.0747 estimate D2E/DX2 ! ! R10 R(7,10) 1.3161 estimate D2E/DX2 ! ! R11 R(10,11) 1.0769 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7166 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4069 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.9682 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3414 estimate D2E/DX2 ! ! A5 A(3,1,15) 109.9742 estimate D2E/DX2 ! ! A6 A(4,1,15) 111.347 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4071 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.3419 estimate D2E/DX2 ! ! A9 A(1,4,10) 111.3468 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7188 estimate D2E/DX2 ! ! A11 A(5,4,10) 109.966 estimate D2E/DX2 ! ! A12 A(6,4,10) 109.9738 estimate D2E/DX2 ! ! A13 A(8,7,9) 116.3076 estimate D2E/DX2 ! ! A14 A(8,7,10) 121.8704 estimate D2E/DX2 ! ! A15 A(9,7,10) 121.8217 estimate D2E/DX2 ! ! A16 A(4,10,7) 124.8078 estimate D2E/DX2 ! ! A17 A(4,10,11) 115.5046 estimate D2E/DX2 ! ! A18 A(7,10,11) 119.6793 estimate D2E/DX2 ! ! A19 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.2269 estimate D2E/DX2 ! ! A21 A(14,12,15) 119.8865 estimate D2E/DX2 ! ! A22 A(1,15,12) 109.4712 estimate D2E/DX2 ! ! A23 A(1,15,16) 131.9727 estimate D2E/DX2 ! ! A24 A(12,15,16) 118.4462 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 62.8226 estimate D2E/DX2 ! ! D3 D(2,1,4,10) -58.2385 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -62.8256 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.997 estimate D2E/DX2 ! ! D6 D(3,1,4,10) 58.9359 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 58.2357 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -58.9417 estimate D2E/DX2 ! ! D9 D(15,1,4,10) 179.9972 estimate D2E/DX2 ! ! D10 D(2,1,15,12) 118.4607 estimate D2E/DX2 ! ! D11 D(2,1,15,16) -57.5657 estimate D2E/DX2 ! ! D12 D(3,1,15,12) 0.0 estimate D2E/DX2 ! ! D13 D(3,1,15,16) -176.0264 estimate D2E/DX2 ! ! D14 D(4,1,15,12) -120.1014 estimate D2E/DX2 ! ! D15 D(4,1,15,16) 63.8722 estimate D2E/DX2 ! ! D16 D(1,4,10,7) -114.6603 estimate D2E/DX2 ! ! D17 D(1,4,10,11) 64.2858 estimate D2E/DX2 ! ! D18 D(5,4,10,7) 6.7762 estimate D2E/DX2 ! ! D19 D(5,4,10,11) -174.2777 estimate D2E/DX2 ! ! D20 D(6,4,10,7) 125.238 estimate D2E/DX2 ! ! D21 D(6,4,10,11) -55.8159 estimate D2E/DX2 ! ! D22 D(8,7,10,4) 179.1068 estimate D2E/DX2 ! ! D23 D(8,7,10,11) 0.2017 estimate D2E/DX2 ! ! D24 D(9,7,10,4) -1.1033 estimate D2E/DX2 ! ! D25 D(9,7,10,11) 179.9915 estimate D2E/DX2 ! ! D26 D(13,12,15,1) -70.5676 estimate D2E/DX2 ! ! D27 D(13,12,15,16) 106.0733 estimate D2E/DX2 ! ! D28 D(14,12,15,1) 109.4324 estimate D2E/DX2 ! ! D29 D(14,12,15,16) -73.9267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084762 3 1 0 1.034070 0.000000 -0.330344 4 6 0 -0.677845 -1.298409 -0.516000 5 1 0 -0.677847 -1.298413 -1.600764 6 1 0 -1.711898 -1.298444 -0.185617 7 6 0 0.672239 -3.395385 -0.752837 8 1 0 1.170647 -4.248781 -0.333974 9 1 0 0.725517 -3.289463 -1.820928 10 6 0 0.027898 -2.528517 -0.000775 11 1 0 -0.003613 -2.668333 1.066574 12 6 0 0.146271 2.002362 -1.252460 13 1 0 0.942956 2.526990 -0.767735 14 1 0 0.033365 2.067653 -2.314482 15 6 0 -0.720256 1.255489 -0.525907 16 1 0 -1.709822 1.631154 -0.369273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084762 0.000000 3 H 1.085554 1.752662 0.000000 4 C 1.552932 2.169742 2.156615 0.000000 5 H 2.169746 3.058988 2.496097 1.084764 0.000000 6 H 2.156619 2.496080 3.040927 1.085550 1.752685 7 C 3.542219 3.918842 3.440649 2.505220 2.634200 8 H 4.419739 4.629835 4.250977 3.486366 3.704910 9 H 3.829193 4.448593 3.624585 2.763432 2.445850 10 C 2.528671 2.751830 2.741240 1.508873 2.138037 11 H 2.873603 2.668398 3.185619 2.199050 3.073430 12 C 2.366328 3.081146 2.376540 3.480896 3.419883 13 H 2.804329 3.272093 2.566182 4.162216 4.237292 14 H 3.103728 3.978840 3.035359 3.882104 3.513633 15 C 1.540000 2.165474 2.166138 2.554270 2.771197 16 H 2.391760 2.774594 3.192353 3.109477 3.341243 6 7 8 9 10 6 H 0.000000 7 C 3.225370 0.000000 8 H 4.127416 1.073378 0.000000 9 H 3.546743 1.074652 1.824682 0.000000 10 C 2.138723 1.316144 2.091938 2.092527 0.000000 11 H 2.522462 2.072593 2.416245 3.042220 1.076929 12 C 3.935260 5.446278 6.400762 5.353699 4.702085 13 H 4.692660 5.928578 6.793457 5.915033 5.194585 14 H 4.348404 5.717664 6.716633 5.424146 5.145683 15 C 2.760748 4.860162 5.823173 4.942057 3.892840 16 H 2.935350 5.575611 6.547670 5.678966 4.523088 11 12 13 14 15 11 H 0.000000 12 C 5.216875 0.000000 13 H 5.590355 1.070000 0.000000 14 H 5.819147 1.070000 1.852234 0.000000 15 C 4.294876 1.355200 2.107479 2.103938 0.000000 16 H 4.843387 2.088755 2.828167 2.648220 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597393 -0.314057 0.505041 2 1 0 -0.498696 -1.097788 1.248502 3 1 0 -0.511195 0.639439 1.016746 4 6 0 0.564212 -0.425548 -0.519577 5 1 0 0.465518 0.358183 -1.263041 6 1 0 0.478054 -1.379062 -1.031248 7 6 0 2.769374 0.653454 -0.020433 8 1 0 3.707939 0.685033 0.499411 9 1 0 2.573375 1.463252 -0.699173 10 6 0 1.907606 -0.324826 0.160013 11 1 0 2.139521 -1.119452 0.848896 12 6 0 -2.676212 0.716192 0.039633 13 1 0 -3.061655 0.923062 1.016126 14 1 0 -2.850137 1.406234 -0.759424 15 6 0 -1.968505 -0.416787 -0.188571 16 1 0 -2.437219 -1.209467 -0.733425 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0207420 1.4780064 1.4200923 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 213.3955568444 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) = -231.560384265 A.U. after 13 cycles Convg = 0.9079D-08 -V/T = 2.0012 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 -- -11.17437 -11.17396 -11.17212 -11.17083 -11.15984 Alpha occ. eigenvalues -- -11.15647 -1.09731 -1.05129 -0.97058 -0.85510 Alpha occ. eigenvalues -- -0.76123 -0.75577 -0.65604 -0.62003 -0.60413 Alpha occ. eigenvalues -- -0.59229 -0.56342 -0.52998 -0.50427 -0.48808 Alpha occ. eigenvalues -- -0.46946 -0.36357 -0.26400 Alpha virt. eigenvalues -- 0.09983 0.19097 0.28534 0.29828 0.31428 Alpha virt. eigenvalues -- 0.32100 0.32954 0.34886 0.36079 0.36850 Alpha virt. eigenvalues -- 0.38159 0.39822 0.43816 0.47600 0.52265 Alpha virt. eigenvalues -- 0.55841 0.60456 0.87511 0.90157 0.94728 Alpha virt. eigenvalues -- 0.97926 0.99612 1.00435 1.02635 1.03748 Alpha virt. eigenvalues -- 1.07145 1.09365 1.10400 1.11246 1.12755 Alpha virt. eigenvalues -- 1.18176 1.20028 1.28278 1.30627 1.33257 Alpha virt. eigenvalues -- 1.35521 1.37274 1.38483 1.39336 1.40064 Alpha virt. eigenvalues -- 1.41374 1.44593 1.45274 1.62495 1.67068 Alpha virt. eigenvalues -- 1.73414 1.84867 2.02389 2.08714 2.21819 Alpha virt. eigenvalues -- 2.53938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.541578 0.348581 0.393662 0.249930 -0.047058 -0.049341 2 H 0.348581 0.562380 -0.023443 -0.047063 0.003618 -0.001695 3 H 0.393662 -0.023443 0.474782 -0.047250 -0.000994 0.003134 4 C 0.249930 -0.047063 -0.047250 5.440579 0.383492 0.386066 5 H -0.047058 0.003618 -0.000994 0.383492 0.495577 -0.022897 6 H -0.049341 -0.001695 0.003134 0.386066 -0.022897 0.506621 7 C 0.000749 0.000172 0.001026 -0.079921 0.001713 0.001011 8 H -0.000068 0.000000 -0.000008 0.002611 0.000057 -0.000059 9 H 0.000057 0.000002 0.000055 -0.001730 0.002186 0.000054 10 C -0.083838 0.000296 0.001468 0.275583 -0.047283 -0.047268 11 H 0.000278 0.001681 0.000167 -0.040154 0.002204 -0.000644 12 C -0.163618 0.008720 0.000887 -0.001343 0.002108 0.000093 13 H -0.008815 0.001169 0.000639 -0.000022 0.000047 -0.000002 14 H 0.009518 -0.000264 0.000357 -0.000029 -0.000267 0.000006 15 C 0.247633 -0.054579 -0.044369 -0.067612 0.005058 -0.000510 16 H -0.026428 0.002443 0.001188 -0.001967 0.000448 0.000586 7 8 9 10 11 12 1 C 0.000749 -0.000068 0.000057 -0.083838 0.000278 -0.163618 2 H 0.000172 0.000000 0.000002 0.000296 0.001681 0.008720 3 H 0.001026 -0.000008 0.000055 0.001468 0.000167 0.000887 4 C -0.079921 0.002611 -0.001730 0.275583 -0.040154 -0.001343 5 H 0.001713 0.000057 0.002186 -0.047283 0.002204 0.002108 6 H 0.001011 -0.000059 0.000054 -0.047268 -0.000644 0.000093 7 C 5.195113 0.395886 0.399355 0.543306 -0.040840 -0.000001 8 H 0.395886 0.464390 -0.021453 -0.051036 -0.002096 0.000000 9 H 0.399355 -0.021453 0.467222 -0.054651 0.002286 -0.000001 10 C 0.543306 -0.051036 -0.054651 5.268104 0.397922 0.000088 11 H -0.040840 -0.002096 0.002286 0.397922 0.456422 0.000001 12 C -0.000001 0.000000 -0.000001 0.000088 0.000001 5.418735 13 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.378684 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.365380 15 C -0.000034 0.000000 -0.000003 0.004134 -0.000045 0.473378 16 H 0.000000 0.000000 0.000000 0.000037 0.000001 -0.052859 13 14 15 16 1 C -0.008815 0.009518 0.247633 -0.026428 2 H 0.001169 -0.000264 -0.054579 0.002443 3 H 0.000639 0.000357 -0.044369 0.001188 4 C -0.000022 -0.000029 -0.067612 -0.001967 5 H 0.000047 -0.000267 0.005058 0.000448 6 H -0.000002 0.000006 -0.000510 0.000586 7 C 0.000000 0.000000 -0.000034 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000003 0.000000 10 C 0.000003 0.000000 0.004134 0.000037 11 H 0.000000 0.000000 -0.000045 0.000001 12 C 0.378684 0.365380 0.473378 -0.052859 13 H 0.505258 -0.033098 -0.070927 0.004446 14 H -0.033098 0.514318 -0.068023 -0.002927 15 C -0.070927 -0.068023 5.479721 0.384841 16 H 0.004446 -0.002927 0.384841 0.445272 Mulliken atomic charges: 1 1 C -0.412820 2 H 0.197983 3 H 0.238701 4 C -0.451170 5 H 0.221992 6 H 0.224845 7 C -0.417535 8 H 0.211775 9 H 0.206621 10 C -0.206864 11 H 0.222817 12 C -0.430251 13 H 0.222618 14 H 0.215028 15 C -0.288663 16 H 0.244921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023865 2 H 0.000000 3 H 0.000000 4 C -0.004333 5 H 0.000000 6 H 0.000000 7 C 0.000861 8 H 0.000000 9 H 0.000000 10 C 0.015953 11 H 0.000000 12 C 0.007396 13 H 0.000000 14 H 0.000000 15 C -0.043742 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 875.3093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1260 Y= -0.1752 Z= 0.0252 Tot= 0.2172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0560 YY= -37.8230 ZZ= -39.6391 XY= 0.7411 XZ= 0.8129 YZ= -0.7599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8833 YY= 1.3497 ZZ= -0.4664 XY= 0.7411 XZ= 0.8129 YZ= -0.7599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4718 YYY= -1.1277 ZZZ= 0.3595 XYY= -0.4649 XXY= 3.0779 XXZ= 5.9806 XZZ= -1.7686 YZZ= 0.4599 YYZ= -2.2409 XYZ= -3.9485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1001.6720 YYYY= -134.2392 ZZZZ= -99.2851 XXXY= 15.7795 XXXZ= 13.4827 YYYX= 2.6518 YYYZ= -2.9665 ZZZX= -1.2429 ZZZY= -1.7991 XXYY= -178.4698 XXZZ= -180.0246 YYZZ= -36.0295 XXYZ= -0.3607 YYXZ= 2.4767 ZZXY= -2.0231 N-N= 2.133955568444D+02 E-N=-9.648762351141D+02 KE= 2.312725935074D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011225975 0.015127831 0.055074593 2 1 0.001269949 -0.012019599 0.006087187 3 1 -0.005852760 0.003776928 -0.000525587 4 6 -0.004255088 0.004166817 -0.005113027 5 1 -0.000128272 0.001040853 0.000480729 6 1 -0.000014100 -0.001104703 -0.000181328 7 6 -0.000333690 0.000475956 -0.000758152 8 1 -0.000327661 -0.000033866 0.000092242 9 1 0.000208842 0.000107038 0.000041243 10 6 0.001217017 0.001312077 0.002577488 11 1 0.000043354 0.000083483 -0.000231955 12 6 -0.019477770 0.011821113 -0.016095105 13 1 0.038133317 -0.035714812 -0.009060089 14 1 -0.021565914 0.048863184 -0.003276073 15 6 0.044531761 -0.000367851 -0.005879239 16 1 -0.022223010 -0.037534449 -0.023232925 ------------------------------------------------------------------- Cartesian Forces: Max 0.055074593 RMS 0.017445655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051534453 RMS 0.014982938 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 0.00237 0.00649 0.01033 0.01716 Eigenvalues --- 0.02681 0.02681 0.03198 0.03198 0.04087 Eigenvalues --- 0.04206 0.05367 0.05449 0.08959 0.09092 Eigenvalues --- 0.12620 0.12675 0.15966 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21955 0.21957 Eigenvalues --- 0.22000 0.22002 0.27403 0.28519 0.31464 Eigenvalues --- 0.35332 0.35332 0.35425 0.35425 0.36368 Eigenvalues --- 0.36648 0.36806 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.629021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.21902042D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.05128403 RMS(Int)= 0.00260808 Iteration 2 RMS(Cart)= 0.00311332 RMS(Int)= 0.00003178 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00003068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04990 0.00609 0.00000 0.00503 0.00503 2.05493 R2 2.05140 -0.00542 0.00000 -0.00448 -0.00448 2.04692 R3 2.93462 -0.00246 0.00000 -0.00248 -0.00248 2.93214 R4 2.91018 0.00003 0.00000 0.00003 0.00003 2.91021 R5 2.04991 -0.00048 0.00000 -0.00040 -0.00040 2.04951 R6 2.05139 -0.00004 0.00000 -0.00003 -0.00003 2.05136 R7 2.85136 -0.00062 0.00000 -0.00056 -0.00056 2.85079 R8 2.02839 -0.00009 0.00000 -0.00007 -0.00007 2.02832 R9 2.03080 -0.00002 0.00000 -0.00002 -0.00002 2.03078 R10 2.48715 -0.00023 0.00000 -0.00012 -0.00012 2.48704 R11 2.03510 -0.00024 0.00000 -0.00020 -0.00020 2.03490 R12 2.02201 0.00678 0.00000 0.00538 0.00538 2.02739 R13 2.02201 0.00851 0.00000 0.00675 0.00675 2.02876 R14 2.56096 0.02714 0.00000 0.01585 0.01585 2.57680 R15 2.02201 0.00397 0.00000 0.00315 0.00315 2.02516 A1 1.88001 -0.00122 0.00000 0.00119 0.00117 1.88118 A2 1.90951 -0.00322 0.00000 -0.00680 -0.00669 1.90283 A3 1.91931 0.01462 0.00000 0.02525 0.02523 1.94454 A4 1.89091 0.00569 0.00000 0.00422 0.00413 1.89504 A5 1.91941 -0.00097 0.00000 -0.00554 -0.00561 1.91380 A6 1.94337 -0.01464 0.00000 -0.01807 -0.01809 1.92529 A7 1.90951 0.00008 0.00000 -0.00054 -0.00054 1.90897 A8 1.89092 0.00220 0.00000 0.00313 0.00313 1.89405 A9 1.94337 -0.00389 0.00000 -0.00473 -0.00473 1.93864 A10 1.88005 -0.00061 0.00000 -0.00026 -0.00026 1.87979 A11 1.91927 0.00201 0.00000 0.00263 0.00262 1.92189 A12 1.91941 0.00031 0.00000 -0.00007 -0.00007 1.91933 A13 2.02995 0.00010 0.00000 0.00015 0.00015 2.03010 A14 2.12704 -0.00024 0.00000 -0.00036 -0.00036 2.12668 A15 2.12619 0.00014 0.00000 0.00021 0.00021 2.12640 A16 2.17831 -0.00122 0.00000 -0.00145 -0.00145 2.17686 A17 2.01594 0.00059 0.00000 0.00069 0.00069 2.01663 A18 2.08880 0.00064 0.00000 0.00076 0.00076 2.08956 A19 2.09241 -0.01308 0.00000 -0.01912 -0.01912 2.07330 A20 2.09836 0.00130 0.00000 0.00190 0.00190 2.10026 A21 2.09241 0.01177 0.00000 0.01721 0.01721 2.10963 A22 1.91063 0.05153 0.00000 0.06082 0.06082 1.97145 A23 2.30336 -0.04981 0.00000 -0.06568 -0.06568 2.23768 A24 2.06728 -0.00178 0.00000 0.00463 0.00463 2.07191 D1 3.14159 0.00231 0.00000 0.00524 0.00526 -3.13633 D2 1.09646 0.00174 0.00000 0.00408 0.00410 1.10056 D3 -1.01645 0.00234 0.00000 0.00506 0.00509 -1.01136 D4 -1.09651 0.00229 0.00000 0.00528 0.00528 -1.09124 D5 3.14154 0.00173 0.00000 0.00413 0.00412 -3.13753 D6 1.02862 0.00232 0.00000 0.00511 0.00511 1.03374 D7 1.01640 -0.00429 0.00000 -0.01007 -0.01009 1.00632 D8 -1.02873 -0.00486 0.00000 -0.01123 -0.01125 -1.03997 D9 3.14154 -0.00426 0.00000 -0.01024 -0.01026 3.13129 D10 2.06753 0.00558 0.00000 0.01231 0.01239 2.07992 D11 -1.00471 0.00569 0.00000 0.01511 0.01518 -0.98953 D12 0.00000 -0.00126 0.00000 -0.00118 -0.00115 -0.00115 D13 -3.07224 -0.00114 0.00000 0.00162 0.00164 -3.07060 D14 -2.09617 0.00172 0.00000 0.00888 0.00879 -2.08738 D15 1.11478 0.00183 0.00000 0.01168 0.01158 1.12636 D16 -2.00120 0.00046 0.00000 0.00076 0.00077 -2.00043 D17 1.12200 0.00059 0.00000 0.00119 0.00120 1.12320 D18 0.11827 -0.00065 0.00000 -0.00128 -0.00129 0.11698 D19 -3.04172 -0.00052 0.00000 -0.00085 -0.00086 -3.04258 D20 2.18582 0.00002 0.00000 -0.00005 -0.00005 2.18577 D21 -0.97417 0.00015 0.00000 0.00038 0.00038 -0.97379 D22 3.12600 0.00031 0.00000 0.00095 0.00095 3.12695 D23 0.00352 0.00018 0.00000 0.00050 0.00050 0.00402 D24 -0.01926 0.00027 0.00000 0.00083 0.00083 -0.01843 D25 3.14144 0.00014 0.00000 0.00038 0.00038 -3.14136 D26 -1.23164 0.04685 0.00000 0.14399 0.14400 -1.08763 D27 1.85133 0.04418 0.00000 0.13802 0.13801 1.98934 D28 1.90996 0.04637 0.00000 0.14250 0.14251 2.05247 D29 -1.29026 0.04370 0.00000 0.13653 0.13652 -1.15374 Item Value Threshold Converged? Maximum Force 0.051534 0.000450 NO RMS Force 0.014983 0.000300 NO Maximum Displacement 0.270917 0.001800 NO RMS Displacement 0.051344 0.001200 NO Predicted change in Energy=-3.186977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012392 -0.010128 0.017040 2 1 0 -0.005847 -0.025845 1.104196 3 1 0 1.049195 -0.013006 -0.296515 4 6 0 -0.669714 -1.296607 -0.518896 5 1 0 -0.649917 -1.289350 -1.603245 6 1 0 -1.709659 -1.290757 -0.207675 7 6 0 0.669395 -3.400749 -0.740653 8 1 0 1.153670 -4.259953 -0.317208 9 1 0 0.743077 -3.289601 -1.806991 10 6 0 0.017707 -2.533338 0.004313 11 1 0 -0.034461 -2.677837 1.070123 12 6 0 0.133834 2.033769 -1.277876 13 1 0 0.991955 2.491802 -0.825290 14 1 0 -0.058002 2.211016 -2.319193 15 6 0 -0.693437 1.240531 -0.539120 16 1 0 -1.698507 1.567957 -0.362770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087422 0.000000 3 H 1.083182 1.753644 0.000000 4 C 1.551620 2.165637 2.156787 0.000000 5 H 2.168037 3.056388 2.494710 1.084554 0.000000 6 H 2.157770 2.494792 3.041679 1.085531 1.752333 7 C 3.535826 3.905048 3.437777 2.503958 2.634892 8 H 4.413078 4.614384 4.248283 3.485230 3.705577 9 H 3.823079 4.437116 3.620956 2.761737 2.446007 10 C 2.523248 2.738215 2.739806 1.508575 2.139503 11 H 2.868423 2.652365 3.184860 2.199164 3.074667 12 C 2.422616 3.152109 2.447497 3.509009 3.429759 13 H 2.815798 3.325218 2.560653 4.148140 4.195005 14 H 3.224349 4.089727 3.203652 3.989823 3.621534 15 C 1.540018 2.185629 2.160318 2.537330 2.744914 16 H 2.358343 2.749053 3.170757 3.047707 3.286719 6 7 8 9 10 6 H 0.000000 7 C 3.224288 0.000000 8 H 4.126351 1.073340 0.000000 9 H 3.545293 1.074643 1.824725 0.000000 10 C 2.138397 1.316083 2.091647 2.092586 0.000000 11 H 2.522508 2.072903 2.416492 3.042467 1.076825 12 C 3.949211 5.487205 6.447782 5.384182 4.745099 13 H 4.689128 5.901980 6.772777 5.869438 5.185503 14 H 4.410090 5.874760 6.881100 5.582193 5.283305 15 C 2.747723 4.841426 5.806580 4.918655 3.878548 16 H 2.862940 5.517046 6.488569 5.625209 4.461027 11 12 13 14 15 11 H 0.000000 12 C 5.266939 0.000000 13 H 5.601008 1.072846 0.000000 14 H 5.948857 1.073574 1.847430 0.000000 15 C 4.286901 1.363585 2.118518 2.124684 0.000000 16 H 4.780062 2.100446 2.882013 2.632940 1.071669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580415 -0.336438 0.517651 2 1 0 -0.458977 -1.149690 1.229242 3 1 0 -0.495459 0.595663 1.062862 4 6 0 0.564308 -0.403831 -0.527621 5 1 0 0.451687 0.408400 -1.237447 6 1 0 0.475839 -1.336335 -1.076245 7 6 0 2.769649 0.663494 -0.010812 8 1 0 3.714354 0.678375 0.498473 9 1 0 2.561947 1.498972 -0.654002 10 6 0 1.914492 -0.325357 0.140694 11 1 0 2.157478 -1.145924 0.794284 12 6 0 -2.717177 0.701178 0.041550 13 1 0 -3.031572 0.948380 1.037063 14 1 0 -3.016769 1.338725 -0.768598 15 6 0 -1.949654 -0.403074 -0.184061 16 1 0 -2.365755 -1.212395 -0.750041 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0411987 1.4673105 1.4119614 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 212.9922704557 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) = -231.591527637 A.U. after 13 cycles Convg = 0.4820D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010940025 0.017659182 0.043417438 2 1 -0.000012234 -0.007528288 0.002811420 3 1 -0.003438983 0.003087873 -0.000826610 4 6 -0.002701377 0.002651037 -0.004249051 5 1 0.000069437 0.000746574 0.000499262 6 1 -0.000133590 -0.000813852 0.000008310 7 6 -0.000183989 0.000205291 -0.000483044 8 1 -0.000157866 -0.000038125 0.000060184 9 1 0.000123282 0.000089033 0.000067205 10 6 0.000624077 0.000507970 0.001588051 11 1 0.000046073 0.000039518 -0.000118653 12 6 -0.024762326 -0.002893391 -0.001367214 13 1 0.029722637 -0.033023942 -0.013847828 14 1 -0.019532799 0.041631049 0.006384207 15 6 0.049395372 0.011105799 -0.010788957 16 1 -0.018117689 -0.033425728 -0.023154721 ------------------------------------------------------------------- Cartesian Forces: Max 0.049395372 RMS 0.015842055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040978398 RMS 0.011944757 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= 9.77D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41422. Iteration 1 RMS(Cart)= 0.07177755 RMS(Int)= 0.00505998 Iteration 2 RMS(Cart)= 0.00595332 RMS(Int)= 0.00011075 Iteration 3 RMS(Cart)= 0.00003740 RMS(Int)= 0.00010582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 0.00292 0.00711 0.00000 0.00711 2.06204 R2 2.04692 -0.00306 -0.00634 0.00000 -0.00634 2.04058 R3 2.93214 -0.00088 -0.00350 0.00000 -0.00350 2.92863 R4 2.91021 -0.00569 0.00005 0.00000 0.00005 2.91026 R5 2.04951 -0.00049 -0.00056 0.00000 -0.00056 2.04895 R6 2.05136 0.00013 -0.00005 0.00000 -0.00005 2.05131 R7 2.85079 -0.00007 -0.00079 0.00000 -0.00079 2.85000 R8 2.02832 -0.00002 -0.00010 0.00000 -0.00010 2.02822 R9 2.03078 -0.00005 -0.00002 0.00000 -0.00002 2.03076 R10 2.48704 -0.00008 -0.00016 0.00000 -0.00016 2.48687 R11 2.03490 -0.00012 -0.00028 0.00000 -0.00028 2.03463 R12 2.02739 0.00383 0.00761 0.00000 0.00761 2.03499 R13 2.02876 0.00417 0.00955 0.00000 0.00955 2.03831 R14 2.57680 -0.00073 0.02241 0.00000 0.02241 2.59921 R15 2.02516 0.00297 0.00446 0.00000 0.00446 2.02962 A1 1.88118 -0.00053 0.00165 0.00000 0.00157 1.88275 A2 1.90283 -0.00158 -0.00945 0.00000 -0.00906 1.89377 A3 1.94454 0.00913 0.03568 0.00000 0.03560 1.98014 A4 1.89504 0.00368 0.00584 0.00000 0.00552 1.90056 A5 1.91380 -0.00101 -0.00794 0.00000 -0.00819 1.90561 A6 1.92529 -0.00956 -0.02558 0.00000 -0.02561 1.89968 A7 1.90897 -0.00021 -0.00077 0.00000 -0.00076 1.90821 A8 1.89405 0.00137 0.00442 0.00000 0.00442 1.89847 A9 1.93864 -0.00200 -0.00669 0.00000 -0.00669 1.93194 A10 1.87979 -0.00025 -0.00037 0.00000 -0.00037 1.87941 A11 1.92189 0.00120 0.00371 0.00000 0.00370 1.92559 A12 1.91933 -0.00005 -0.00010 0.00000 -0.00009 1.91924 A13 2.03010 0.00007 0.00021 0.00000 0.00021 2.03030 A14 2.12668 -0.00012 -0.00050 0.00000 -0.00050 2.12618 A15 2.12640 0.00005 0.00030 0.00000 0.00030 2.12670 A16 2.17686 -0.00068 -0.00204 0.00000 -0.00204 2.17482 A17 2.01663 0.00034 0.00098 0.00000 0.00098 2.01761 A18 2.08956 0.00034 0.00107 0.00000 0.00107 2.09063 A19 2.07330 -0.00877 -0.02704 0.00000 -0.02704 2.04626 A20 2.10026 0.00154 0.00269 0.00000 0.00269 2.10295 A21 2.10963 0.00723 0.02434 0.00000 0.02434 2.13397 A22 1.97145 0.03700 0.08601 0.00000 0.08601 2.05747 A23 2.23768 -0.03776 -0.09289 0.00000 -0.09288 2.14479 A24 2.07191 0.00077 0.00655 0.00000 0.00656 2.07847 D1 -3.13633 0.00127 0.00744 0.00000 0.00753 -3.12881 D2 1.10056 0.00091 0.00580 0.00000 0.00589 1.10645 D3 -1.01136 0.00132 0.00720 0.00000 0.00730 -1.00406 D4 -1.09124 0.00182 0.00746 0.00000 0.00744 -1.08380 D5 -3.13753 0.00146 0.00583 0.00000 0.00580 -3.13173 D6 1.03374 0.00188 0.00723 0.00000 0.00722 1.04095 D7 1.00632 -0.00289 -0.01427 0.00000 -0.01434 0.99197 D8 -1.03997 -0.00325 -0.01591 0.00000 -0.01598 -1.05596 D9 3.13129 -0.00284 -0.01451 0.00000 -0.01457 3.11672 D10 2.07992 0.00441 0.01752 0.00000 0.01778 2.09770 D11 -0.98953 0.00368 0.02146 0.00000 0.02171 -0.96782 D12 -0.00115 -0.00002 -0.00162 0.00000 -0.00153 -0.00268 D13 -3.07060 -0.00074 0.00232 0.00000 0.00240 -3.06820 D14 -2.08738 0.00200 0.01243 0.00000 0.01209 -2.07529 D15 1.12636 0.00128 0.01637 0.00000 0.01603 1.14238 D16 -2.00043 0.00036 0.00108 0.00000 0.00109 -1.99934 D17 1.12320 0.00043 0.00169 0.00000 0.00170 1.12490 D18 0.11698 -0.00042 -0.00182 0.00000 -0.00182 0.11516 D19 -3.04258 -0.00036 -0.00121 0.00000 -0.00122 -3.04379 D20 2.18577 -0.00002 -0.00007 0.00000 -0.00007 2.18570 D21 -0.97379 0.00004 0.00054 0.00000 0.00054 -0.97325 D22 3.12695 0.00016 0.00134 0.00000 0.00134 3.12829 D23 0.00402 0.00009 0.00071 0.00000 0.00071 0.00473 D24 -0.01843 0.00017 0.00117 0.00000 0.00117 -0.01726 D25 -3.14136 0.00010 0.00054 0.00000 0.00054 -3.14082 D26 -1.08763 0.04098 0.20365 0.00000 0.20365 -0.88398 D27 1.98934 0.03968 0.19518 0.00000 0.19517 2.18451 D28 2.05247 0.04032 0.20154 0.00000 0.20155 2.25401 D29 -1.15374 0.03902 0.19307 0.00000 0.19307 -0.96068 Item Value Threshold Converged? Maximum Force 0.040978 0.000450 NO RMS Force 0.011945 0.000300 NO Maximum Displacement 0.358019 0.001800 NO RMS Displacement 0.072331 0.001200 NO Predicted change in Energy=-3.431398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028533 -0.023725 0.042355 2 1 0 -0.017851 -0.062084 1.131878 3 1 0 1.069258 -0.030915 -0.245517 4 6 0 -0.657639 -1.292586 -0.524155 5 1 0 -0.607648 -1.274514 -1.607108 6 1 0 -1.705789 -1.278358 -0.242194 7 6 0 0.665720 -3.406739 -0.723994 8 1 0 1.128946 -4.274347 -0.294317 9 1 0 0.770329 -3.287681 -1.786874 10 6 0 0.002450 -2.538946 0.010074 11 1 0 -0.080993 -2.690587 1.072749 12 6 0 0.115380 2.074588 -1.312068 13 1 0 1.053735 2.443739 -0.934085 14 1 0 -0.183105 2.400472 -2.296011 15 6 0 -0.653661 1.220215 -0.556776 16 1 0 -1.675984 1.479369 -0.353718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091184 0.000000 3 H 1.079829 1.754991 0.000000 4 C 1.549766 2.160071 2.156763 0.000000 5 H 2.165624 3.052849 2.492486 1.084257 0.000000 6 H 2.159385 2.493297 3.042534 1.085506 1.751833 7 C 3.526766 3.885646 3.433362 2.502170 2.635856 8 H 4.403639 4.592639 4.244132 3.483620 3.706504 9 H 3.814413 4.420952 3.615476 2.759340 2.446217 10 C 2.515564 2.719137 2.737449 1.508155 2.141561 11 H 2.861094 2.629926 3.183514 2.199324 3.076404 12 C 2.498984 3.248998 2.545693 3.543477 3.438939 13 H 2.844793 3.419889 2.568711 4.130008 4.127779 14 H 3.374830 4.223968 3.418271 4.123510 3.763024 15 C 1.540043 2.213616 2.151897 2.513016 2.707210 16 H 2.306848 2.707855 3.135127 2.958008 3.208770 6 7 8 9 10 6 H 0.000000 7 C 3.222761 0.000000 8 H 4.124850 1.073287 0.000000 9 H 3.543244 1.074631 1.824786 0.000000 10 C 2.137943 1.315996 2.091234 2.092669 0.000000 11 H 2.522583 2.073340 2.416841 3.042814 1.076679 12 C 3.962768 5.540184 6.509385 5.422944 4.800574 13 H 4.684836 5.867093 6.748898 5.801443 5.179168 14 H 4.480013 6.075807 7.090942 5.789934 5.454384 15 C 2.729249 4.814294 5.782454 4.884876 3.857861 16 H 2.760143 5.430905 6.401282 5.546454 4.369937 11 12 13 14 15 11 H 0.000000 12 C 5.332242 0.000000 13 H 5.628169 1.076872 0.000000 14 H 6.105559 1.078627 1.840241 0.000000 15 C 4.275239 1.375443 2.134145 2.153919 0.000000 16 H 4.686933 2.117004 2.952660 2.617178 1.074029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556883 -0.368628 0.534743 2 1 0 -0.403956 -1.220503 1.199275 3 1 0 -0.471947 0.531597 1.125008 4 6 0 0.562642 -0.373568 -0.536897 5 1 0 0.430868 0.476005 -1.197560 6 1 0 0.469318 -1.274305 -1.135468 7 6 0 2.769403 0.675497 0.002104 8 1 0 3.722921 0.667574 0.494734 9 1 0 2.545776 1.544341 -0.589449 10 6 0 1.922717 -0.325830 0.113063 11 1 0 2.180751 -1.180168 0.715360 12 6 0 -2.770640 0.680529 0.041318 13 1 0 -2.995156 1.005908 1.043004 14 1 0 -3.232411 1.222377 -0.768995 15 6 0 -1.924034 -0.381872 -0.174099 16 1 0 -2.265394 -1.209596 -0.767297 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0929585 1.4539989 1.4016036 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 212.5158835917 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) = -231.625843565 A.U. after 13 cycles Convg = 0.5606D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009172102 0.019883781 0.027305551 2 1 -0.001420558 -0.001138890 -0.001559080 3 1 0.000273119 0.001374075 -0.000957858 4 6 -0.000580884 0.000188623 -0.003130047 5 1 0.000277733 0.000275148 0.000527763 6 1 -0.000224976 -0.000340020 0.000265690 7 6 0.000011701 -0.000173102 -0.000101100 8 1 0.000073862 -0.000049019 0.000023456 9 1 0.000000241 0.000059948 0.000092881 10 6 -0.000148461 -0.000605275 0.000201070 11 1 0.000038214 -0.000024510 0.000036273 12 6 -0.027970461 -0.021594727 0.016302503 13 1 0.018104709 -0.028248861 -0.017242854 14 1 -0.015331794 0.029385462 0.016152174 15 6 0.049002872 0.027465533 -0.014924895 16 1 -0.012933216 -0.026458165 -0.022991527 ------------------------------------------------------------------- Cartesian Forces: Max 0.049002872 RMS 0.014660287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035149542 RMS 0.009667305 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 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.07145419 RMS(Int)= 0.00494195 Iteration 2 RMS(Cart)= 0.00573201 RMS(Int)= 0.00013079 Iteration 3 RMS(Cart)= 0.00003559 RMS(Int)= 0.00012685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06204 -0.00146 0.00711 0.00000 0.00711 2.06915 R2 2.04058 0.00051 -0.00634 0.00000 -0.00634 2.03424 R3 2.92863 0.00155 -0.00350 0.00000 -0.00350 2.92513 R4 2.91026 -0.01169 0.00005 0.00000 0.00005 2.91031 R5 2.04895 -0.00051 -0.00056 0.00000 -0.00056 2.04839 R6 2.05131 0.00028 -0.00005 0.00000 -0.00005 2.05126 R7 2.85000 0.00073 -0.00079 0.00000 -0.00079 2.84921 R8 2.02822 0.00008 -0.00010 0.00000 -0.00010 2.02812 R9 2.03076 -0.00009 -0.00002 0.00000 -0.00002 2.03074 R10 2.48687 0.00014 -0.00016 0.00000 -0.00016 2.48671 R11 2.03463 0.00004 -0.00028 0.00000 -0.00028 2.03435 R12 2.03499 0.00004 0.00761 0.00000 0.00761 2.04260 R13 2.03831 -0.00161 0.00955 0.00000 0.00955 2.04786 R14 2.59921 -0.03515 0.02241 0.00000 0.02241 2.62162 R15 2.02962 0.00158 0.00446 0.00000 0.00446 2.03408 A1 1.88275 0.00037 0.00157 0.00000 0.00147 1.88422 A2 1.89377 0.00052 -0.00906 0.00000 -0.00858 1.88519 A3 1.98014 0.00145 0.03560 0.00000 0.03549 2.01563 A4 1.90056 0.00054 0.00552 0.00000 0.00514 1.90570 A5 1.90561 -0.00036 -0.00819 0.00000 -0.00849 1.89712 A6 1.89968 -0.00250 -0.02561 0.00000 -0.02562 1.87406 A7 1.90821 -0.00054 -0.00076 0.00000 -0.00076 1.90745 A8 1.89847 0.00012 0.00442 0.00000 0.00442 1.90289 A9 1.93194 0.00063 -0.00669 0.00000 -0.00669 1.92526 A10 1.87941 0.00023 -0.00037 0.00000 -0.00038 1.87903 A11 1.92559 0.00004 0.00370 0.00000 0.00368 1.92927 A12 1.91924 -0.00051 -0.00009 0.00000 -0.00008 1.91917 A13 2.03030 0.00003 0.00021 0.00000 0.00021 2.03051 A14 2.12618 0.00006 -0.00050 0.00000 -0.00050 2.12567 A15 2.12670 -0.00008 0.00030 0.00000 0.00030 2.12700 A16 2.17482 0.00007 -0.00204 0.00000 -0.00204 2.17277 A17 2.01761 0.00000 0.00098 0.00000 0.00098 2.01859 A18 2.09063 -0.00007 0.00107 0.00000 0.00107 2.09170 A19 2.04626 -0.00294 -0.02704 0.00000 -0.02704 2.01922 A20 2.10295 0.00184 0.00269 0.00000 0.00269 2.10564 A21 2.13397 0.00109 0.02434 0.00000 0.02434 2.15830 A22 2.05747 0.01735 0.08602 0.00000 0.08602 2.14349 A23 2.14479 -0.02064 -0.09288 0.00000 -0.09288 2.05192 A24 2.07847 0.00339 0.00656 0.00000 0.00657 2.08504 D1 -3.12881 -0.00016 0.00753 0.00000 0.00763 -3.12118 D2 1.10645 -0.00021 0.00589 0.00000 0.00599 1.11244 D3 -1.00406 -0.00006 0.00730 0.00000 0.00742 -0.99664 D4 -1.08380 0.00087 0.00744 0.00000 0.00741 -1.07639 D5 -3.13173 0.00082 0.00580 0.00000 0.00577 -3.12595 D6 1.04095 0.00098 0.00722 0.00000 0.00720 1.04815 D7 0.99197 -0.00070 -0.01434 0.00000 -0.01443 0.97754 D8 -1.05596 -0.00075 -0.01598 0.00000 -0.01607 -1.07203 D9 3.11672 -0.00059 -0.01457 0.00000 -0.01464 3.10208 D10 2.09770 0.00265 0.01778 0.00000 0.01806 2.11576 D11 -0.96782 0.00081 0.02171 0.00000 0.02204 -0.94578 D12 -0.00268 0.00148 -0.00153 0.00000 -0.00145 -0.00413 D13 -3.06820 -0.00036 0.00240 0.00000 0.00253 -3.06567 D14 -2.07529 0.00250 0.01209 0.00000 0.01166 -2.06363 D15 1.14238 0.00065 0.01603 0.00000 0.01564 1.15802 D16 -1.99934 0.00017 0.00109 0.00000 0.00110 -1.99824 D17 1.12490 0.00015 0.00170 0.00000 0.00171 1.12661 D18 0.11516 -0.00007 -0.00182 0.00000 -0.00183 0.11332 D19 -3.04379 -0.00008 -0.00122 0.00000 -0.00122 -3.04502 D20 2.18570 -0.00006 -0.00007 0.00000 -0.00007 2.18563 D21 -0.97325 -0.00008 0.00054 0.00000 0.00054 -0.97271 D22 3.12829 -0.00004 0.00134 0.00000 0.00134 3.12963 D23 0.00473 -0.00003 0.00071 0.00000 0.00071 0.00545 D24 -0.01726 0.00003 0.00117 0.00000 0.00117 -0.01609 D25 -3.14082 0.00005 0.00054 0.00000 0.00054 -3.14028 D26 -0.88398 0.03268 0.20365 0.00000 0.20362 -0.68036 D27 2.18451 0.03334 0.19517 0.00000 0.19521 2.37972 D28 2.25401 0.03137 0.20155 0.00000 0.20151 2.45553 D29 -0.96068 0.03203 0.19307 0.00000 0.19310 -0.76758 Item Value Threshold Converged? Maximum Force 0.035150 0.000450 NO RMS Force 0.009667 0.000300 NO Maximum Displacement 0.323596 0.001800 NO RMS Displacement 0.072174 0.001200 NO Predicted change in Energy=-2.298435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043013 -0.036468 0.069085 2 1 0 -0.033843 -0.097877 1.159602 3 1 0 1.087477 -0.048308 -0.191215 4 6 0 -0.644927 -1.286811 -0.530422 5 1 0 -0.562589 -1.257355 -1.610849 6 1 0 -1.700854 -1.264072 -0.279886 7 6 0 0.662248 -3.410866 -0.708141 8 1 0 1.103324 -4.287080 -0.272789 9 1 0 0.799789 -3.283360 -1.766267 10 6 0 -0.013678 -2.543087 0.014149 11 1 0 -0.130392 -2.702408 1.072410 12 6 0 0.096182 2.111008 -1.344249 13 1 0 1.101547 2.399734 -1.071823 14 1 0 -0.297850 2.571712 -2.242500 15 6 0 -0.611747 1.200914 -0.572776 16 1 0 -1.646017 1.392229 -0.344088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094946 0.000000 3 H 1.076476 1.756280 0.000000 4 C 1.547911 2.154802 2.156426 0.000000 5 H 2.163215 3.049486 2.489954 1.083960 0.000000 6 H 2.160987 2.492200 3.043145 1.085480 1.751329 7 C 3.517683 3.866381 3.428532 2.500380 2.636801 8 H 4.394182 4.571029 4.239586 3.482007 3.707412 9 H 3.805723 4.404878 3.609586 2.756941 2.446411 10 C 2.507862 2.700282 2.734710 1.507734 2.143602 11 H 2.853763 2.607777 3.181854 2.199484 3.078124 12 C 2.571380 3.341459 2.640984 3.571657 3.442517 13 H 2.890890 3.536443 2.601649 4.115083 4.053912 14 H 3.501745 4.332517 3.604359 4.235549 3.889836 15 C 1.540069 2.240975 2.143247 2.488307 2.668913 16 H 2.250491 2.660941 3.093623 2.866035 3.130302 6 7 8 9 10 6 H 0.000000 7 C 3.221238 0.000000 8 H 4.123353 1.073233 0.000000 9 H 3.541196 1.074619 1.824846 0.000000 10 C 2.137498 1.315910 2.090822 2.092752 0.000000 11 H 2.522669 2.073777 2.417189 3.043161 1.076532 12 C 3.969052 5.587142 6.564898 5.456406 4.849527 13 H 4.680181 5.838521 6.734385 5.733312 5.182137 14 H 4.531392 6.250383 7.272281 5.976075 5.597713 15 C 2.710737 4.786429 5.757563 4.850316 3.836628 16 H 2.657643 5.341380 6.310191 5.464951 4.275462 11 12 13 14 15 11 H 0.000000 12 C 5.390783 0.000000 13 H 5.669855 1.080897 0.000000 14 H 6.231613 1.083681 1.832587 0.000000 15 C 4.263128 1.387301 2.149790 2.183024 0.000000 16 H 4.590167 2.133594 3.015588 2.610115 1.076389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534038 -0.402440 0.550114 2 1 0 -0.350608 -1.290342 1.164027 3 1 0 -0.447233 0.463163 1.184146 4 6 0 0.558961 -0.343087 -0.544353 5 1 0 0.408853 0.541417 -1.152704 6 1 0 0.459057 -1.208761 -1.191572 7 6 0 2.768358 0.685001 0.015560 8 1 0 3.730707 0.654504 0.489673 9 1 0 2.529706 1.584701 -0.521462 10 6 0 1.929083 -0.326162 0.084727 11 1 0 2.201289 -1.211825 0.632839 12 6 0 -2.818685 0.661005 0.038775 13 1 0 -2.968888 1.082641 1.022645 14 1 0 -3.421340 1.089903 -0.753195 15 6 0 -1.899546 -0.358792 -0.160727 16 1 0 -2.166344 -1.198551 -0.778982 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1603749 1.4430426 1.3926287 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 212.1389940206 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) = -231.648953451 A.U. after 11 cycles Convg = 0.9535D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005716399 0.020250444 0.012061731 2 1 -0.002480561 0.005152973 -0.005494412 3 1 0.004031847 -0.000929945 -0.000710323 4 6 0.001386924 -0.002607777 -0.002030006 5 1 0.000424718 -0.000259265 0.000552984 6 1 -0.000252751 0.000153085 0.000510046 7 6 0.000182087 -0.000548157 0.000272247 8 1 0.000297500 -0.000063250 -0.000001875 9 1 -0.000123116 0.000028010 0.000106808 10 6 -0.000842767 -0.001697395 -0.001190472 11 1 0.000015578 -0.000087013 0.000184063 12 6 -0.027027798 -0.037508389 0.030171145 13 1 0.007539330 -0.023013237 -0.016717192 14 1 -0.010744108 0.016174863 0.021381256 15 6 0.042094022 0.043091523 -0.016351993 16 1 -0.008784507 -0.018136470 -0.022744008 ------------------------------------------------------------------- Cartesian Forces: Max 0.043091523 RMS 0.014616959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063891425 RMS 0.010203174 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.596 Quartic linear search produced a step of 1.00001. Iteration 1 RMS(Cart)= 0.07127394 RMS(Int)= 0.00485309 Iteration 2 RMS(Cart)= 0.00553666 RMS(Int)= 0.00013488 Iteration 3 RMS(Cart)= 0.00003441 RMS(Int)= 0.00013116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06915 -0.00559 0.00711 0.00000 0.00711 2.07626 R2 2.03424 0.00409 -0.00634 0.00000 -0.00634 2.02791 R3 2.92513 0.00424 -0.00350 0.00000 -0.00350 2.92162 R4 2.91031 -0.01511 0.00005 0.00000 0.00005 2.91036 R5 2.04839 -0.00053 -0.00056 0.00000 -0.00056 2.04783 R6 2.05126 0.00037 -0.00005 0.00000 -0.00005 2.05121 R7 2.84921 0.00155 -0.00079 0.00000 -0.00079 2.84841 R8 2.02812 0.00017 -0.00010 0.00000 -0.00010 2.02802 R9 2.03074 -0.00012 -0.00002 0.00000 -0.00002 2.03071 R10 2.48671 0.00036 -0.00016 0.00000 -0.00016 2.48655 R11 2.03435 0.00019 -0.00028 0.00000 -0.00028 2.03407 R12 2.04260 -0.00335 0.00761 0.00000 0.00761 2.05021 R13 2.04786 -0.00694 0.00955 0.00000 0.00955 2.05741 R14 2.62162 -0.06389 0.02241 0.00000 0.02241 2.64403 R15 2.03408 0.00039 0.00446 0.00000 0.00446 2.03854 A1 1.88422 0.00126 0.00147 0.00000 0.00135 1.88557 A2 1.88519 0.00220 -0.00858 0.00000 -0.00809 1.87709 A3 2.01563 -0.00605 0.03549 0.00000 0.03536 2.05099 A4 1.90570 -0.00277 0.00514 0.00000 0.00475 1.91045 A5 1.89712 0.00081 -0.00849 0.00000 -0.00879 1.88833 A6 1.87406 0.00452 -0.02562 0.00000 -0.02561 1.84845 A7 1.90745 -0.00079 -0.00076 0.00000 -0.00076 1.90669 A8 1.90289 -0.00114 0.00442 0.00000 0.00442 1.90730 A9 1.92526 0.00322 -0.00669 0.00000 -0.00669 1.91857 A10 1.87903 0.00070 -0.00038 0.00000 -0.00038 1.87865 A11 1.92927 -0.00112 0.00368 0.00000 0.00367 1.93294 A12 1.91917 -0.00095 -0.00008 0.00000 -0.00007 1.91910 A13 2.03051 -0.00002 0.00021 0.00000 0.00021 2.03071 A14 2.12567 0.00023 -0.00050 0.00000 -0.00050 2.12517 A15 2.12700 -0.00021 0.00030 0.00000 0.00030 2.12729 A16 2.17277 0.00080 -0.00204 0.00000 -0.00204 2.17073 A17 2.01859 -0.00033 0.00098 0.00000 0.00098 2.01957 A18 2.09170 -0.00047 0.00107 0.00000 0.00107 2.09278 A19 2.01922 0.00258 -0.02704 0.00000 -0.02704 1.99218 A20 2.10564 0.00200 0.00269 0.00000 0.00269 2.10834 A21 2.15830 -0.00459 0.02434 0.00000 0.02434 2.18264 A22 2.14349 -0.00042 0.08602 0.00000 0.08604 2.22953 A23 2.05192 -0.00377 -0.09288 0.00000 -0.09287 1.95905 A24 2.08504 0.00437 0.00657 0.00000 0.00659 2.09162 D1 -3.12118 -0.00154 0.00763 0.00000 0.00774 -3.11344 D2 1.11244 -0.00128 0.00599 0.00000 0.00610 1.11854 D3 -0.99664 -0.00138 0.00742 0.00000 0.00754 -0.98909 D4 -1.07639 -0.00032 0.00741 0.00000 0.00738 -1.06900 D5 -3.12595 -0.00006 0.00577 0.00000 0.00574 -3.12021 D6 1.04815 -0.00016 0.00720 0.00000 0.00719 1.05535 D7 0.97754 0.00168 -0.01443 0.00000 -0.01453 0.96301 D8 -1.07203 0.00195 -0.01607 0.00000 -0.01617 -1.08820 D9 3.10208 0.00184 -0.01464 0.00000 -0.01472 3.08736 D10 2.11576 0.00079 0.01806 0.00000 0.01832 2.13408 D11 -0.94578 -0.00197 0.02204 0.00000 0.02240 -0.92338 D12 -0.00413 0.00269 -0.00145 0.00000 -0.00139 -0.00552 D13 -3.06567 -0.00007 0.00253 0.00000 0.00269 -3.06298 D14 -2.06363 0.00304 0.01166 0.00000 0.01119 -2.05244 D15 1.15802 0.00028 0.01564 0.00000 0.01527 1.17329 D16 -1.99824 -0.00008 0.00110 0.00000 0.00111 -1.99713 D17 1.12661 -0.00017 0.00171 0.00000 0.00172 1.12833 D18 0.11332 0.00032 -0.00183 0.00000 -0.00184 0.11148 D19 -3.04502 0.00022 -0.00122 0.00000 -0.00123 -3.04625 D20 2.18563 -0.00010 -0.00007 0.00000 -0.00008 2.18555 D21 -0.97271 -0.00020 0.00054 0.00000 0.00053 -0.97218 D22 3.12963 -0.00024 0.00134 0.00000 0.00134 3.13098 D23 0.00545 -0.00014 0.00071 0.00000 0.00071 0.00616 D24 -0.01609 -0.00011 0.00117 0.00000 0.00117 -0.01492 D25 -3.14028 -0.00001 0.00054 0.00000 0.00054 -3.13974 D26 -0.68036 0.02447 0.20362 0.00000 0.20355 -0.47680 D27 2.37972 0.02692 0.19521 0.00000 0.19528 2.57499 D28 2.45553 0.02248 0.20152 0.00000 0.20145 2.65698 D29 -0.76758 0.02493 0.19310 0.00000 0.19317 -0.57441 Item Value Threshold Converged? Maximum Force 0.063891 0.000450 NO RMS Force 0.010203 0.000300 NO Maximum Displacement 0.306113 0.001800 NO RMS Displacement 0.072079 0.001200 NO Predicted change in Energy=-1.211311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055808 -0.048350 0.097155 2 1 0 -0.053399 -0.133101 1.187132 3 1 0 1.103585 -0.065230 -0.134077 4 6 0 -0.631595 -1.279277 -0.537342 5 1 0 -0.515182 -1.237976 -1.613942 6 1 0 -1.694605 -1.247831 -0.320016 7 6 0 0.658854 -3.413149 -0.693144 8 1 0 1.076847 -4.298124 -0.252898 9 1 0 0.830900 -3.276766 -1.745085 10 6 0 -0.030496 -2.545703 0.016591 11 1 0 -0.182049 -2.713132 1.069019 12 6 0 0.076484 2.142842 -1.374511 13 1 0 1.129908 2.360920 -1.233811 14 1 0 -0.396713 2.723117 -2.164898 15 6 0 -0.567775 1.182628 -0.586752 16 1 0 -1.608892 1.307035 -0.333179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098707 0.000000 3 H 1.073122 1.757501 0.000000 4 C 1.546056 2.149847 2.155779 0.000000 5 H 2.160809 3.046311 2.487115 1.083663 0.000000 6 H 2.162575 2.491521 3.043515 1.085454 1.750823 7 C 3.508577 3.847266 3.423289 2.498588 2.637728 8 H 4.384705 4.549566 4.234646 3.480390 3.708302 9 H 3.797010 4.388908 3.603286 2.754541 2.446589 10 C 2.500142 2.681667 2.731591 1.507314 2.145625 11 H 2.846429 2.585935 3.179887 2.199643 3.079828 12 C 2.639612 3.429111 2.732983 3.593484 3.440542 13 H 2.954614 3.671691 2.663890 4.103534 3.975283 14 H 3.605924 4.417233 3.761649 4.327038 4.000980 15 C 1.540094 2.267684 2.134364 2.463227 2.630059 16 H 2.189401 2.608619 3.046355 2.772328 3.051825 6 7 8 9 10 6 H 0.000000 7 C 3.219720 0.000000 8 H 4.121861 1.073180 0.000000 9 H 3.539149 1.074607 1.824907 0.000000 10 C 2.137062 1.315823 2.090409 2.092835 0.000000 11 H 2.522767 2.074213 2.417536 3.043507 1.076386 12 C 3.968045 5.627829 6.613984 5.484398 4.891735 13 H 4.672898 5.818426 6.731112 5.668713 5.194708 14 H 4.566896 6.397971 7.424617 6.138556 5.714321 15 C 2.692215 4.757847 5.731917 4.814999 3.814858 16 H 2.556337 5.249036 6.215902 5.381198 4.178189 11 12 13 14 15 11 H 0.000000 12 C 5.442258 0.000000 13 H 5.724531 1.084922 0.000000 14 H 6.329068 1.088735 1.824467 0.000000 15 C 4.250565 1.399159 2.165453 2.211993 0.000000 16 H 4.490410 2.150218 3.069664 2.613400 1.078749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511971 -0.439335 0.562389 2 1 0 -0.299132 -1.361742 1.120082 3 1 0 -0.421620 0.387335 1.240655 4 6 0 0.553388 -0.311186 -0.550661 5 1 0 0.385854 0.606895 -1.101465 6 1 0 0.445373 -1.136858 -1.246944 7 6 0 2.766415 0.692166 0.031349 8 1 0 3.737492 0.638497 0.485051 9 1 0 2.513711 1.621094 -0.446159 10 6 0 1.933548 -0.326244 0.055083 11 1 0 2.218972 -1.241688 0.544063 12 6 0 -2.861196 0.642835 0.035507 13 1 0 -2.954376 1.170272 0.979002 14 1 0 -3.582010 0.950982 -0.720018 15 6 0 -1.876062 -0.334228 -0.144788 16 1 0 -2.068995 -1.178827 -0.787540 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2314008 1.4346413 1.3850959 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 211.8533526943 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) = -231.661247967 A.U. after 11 cycles Convg = 0.9946D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000516344 0.018687330 -0.001966487 2 1 -0.003290034 0.011248589 -0.008953568 3 1 0.007659002 -0.003614313 -0.000109250 4 6 0.003171288 -0.005719718 -0.000912957 5 1 0.000526399 -0.000853081 0.000573618 6 1 -0.000236949 0.000628384 0.000744805 7 6 0.000321904 -0.000922641 0.000636002 8 1 0.000514594 -0.000079622 -0.000014682 9 1 -0.000245263 -0.000005365 0.000110098 10 6 -0.001457234 -0.002769696 -0.002598560 11 1 -0.000021700 -0.000146143 0.000324597 12 6 -0.022807653 -0.050669830 0.040265639 13 1 -0.001169269 -0.017869618 -0.012709437 14 1 -0.006883799 0.003210195 0.022658793 15 6 0.030384950 0.057353847 -0.015668159 16 1 -0.005949891 -0.008478317 -0.022380454 ------------------------------------------------------------------- Cartesian Forces: Max 0.057353847 RMS 0.015502401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087316529 RMS 0.012498063 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.00230 0.00238 0.00649 0.01299 0.01716 Eigenvalues --- 0.02677 0.03193 0.03198 0.03301 0.04344 Eigenvalues --- 0.04693 0.05467 0.05693 0.08034 0.08886 Eigenvalues --- 0.12302 0.12538 0.15694 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16131 0.19379 0.21886 Eigenvalues --- 0.21996 0.22118 0.27485 0.28529 0.31470 Eigenvalues --- 0.35332 0.35357 0.35424 0.35503 0.36368 Eigenvalues --- 0.36648 0.36806 0.37188 0.37230 0.37309 Eigenvalues --- 0.57656 0.629031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23152852D-02. Quartic linear search produced a step of 0.69075. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.07605156 RMS(Int)= 0.02631792 Iteration 2 RMS(Cart)= 0.03027500 RMS(Int)= 0.00142074 Iteration 3 RMS(Cart)= 0.00143846 RMS(Int)= 0.00021392 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00021390 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07626 -0.00942 0.00491 -0.02391 -0.01900 2.05725 R2 2.02791 0.00756 -0.00438 0.01961 0.01523 2.04314 R3 2.92162 0.00718 -0.00242 0.02174 0.01932 2.94094 R4 2.91036 -0.01595 0.00003 -0.04108 -0.04105 2.86931 R5 2.04783 -0.00055 -0.00039 -0.00097 -0.00136 2.04646 R6 2.05121 0.00040 -0.00003 0.00087 0.00084 2.05205 R7 2.84841 0.00238 -0.00055 0.00623 0.00568 2.85409 R8 2.02802 0.00026 -0.00007 0.00060 0.00053 2.02855 R9 2.03071 -0.00015 -0.00002 -0.00031 -0.00032 2.03039 R10 2.48655 0.00058 -0.00011 0.00084 0.00072 2.48727 R11 2.03407 0.00034 -0.00019 0.00086 0.00067 2.03475 R12 2.05021 -0.00638 0.00525 -0.01666 -0.01140 2.03880 R13 2.05741 -0.01175 0.00660 -0.02889 -0.02229 2.03512 R14 2.64403 -0.08732 0.01548 -0.14019 -0.12471 2.51932 R15 2.03854 -0.00050 0.00308 -0.00285 0.00023 2.03877 A1 1.88557 0.00218 0.00093 0.00404 0.00494 1.89050 A2 1.87709 0.00332 -0.00559 0.02673 0.02190 1.89899 A3 2.05099 -0.01334 0.02442 -0.08973 -0.06543 1.98556 A4 1.91045 -0.00611 0.00328 -0.01893 -0.01622 1.89423 A5 1.88833 0.00229 -0.00607 0.02780 0.02153 1.90986 A6 1.84845 0.01163 -0.01769 0.05213 0.03447 1.88292 A7 1.90669 -0.00098 -0.00052 -0.00065 -0.00117 1.90552 A8 1.90730 -0.00239 0.00305 -0.01132 -0.00826 1.89904 A9 1.91857 0.00575 -0.00462 0.02266 0.01806 1.93663 A10 1.87865 0.00115 -0.00027 0.00244 0.00214 1.88079 A11 1.93294 -0.00228 0.00254 -0.00940 -0.00690 1.92604 A12 1.91910 -0.00139 -0.00005 -0.00434 -0.00436 1.91474 A13 2.03071 -0.00007 0.00014 -0.00038 -0.00024 2.03047 A14 2.12517 0.00039 -0.00035 0.00191 0.00156 2.12673 A15 2.12729 -0.00032 0.00021 -0.00152 -0.00131 2.12598 A16 2.17073 0.00151 -0.00141 0.00593 0.00452 2.17525 A17 2.01957 -0.00067 0.00068 -0.00257 -0.00189 2.01768 A18 2.09278 -0.00085 0.00074 -0.00340 -0.00266 2.09012 A19 1.99218 0.00774 -0.01868 0.04424 0.02544 2.01762 A20 2.10834 0.00205 0.00186 0.00769 0.00942 2.11775 A21 2.18264 -0.00980 0.01681 -0.05212 -0.03544 2.14721 A22 2.22953 -0.01620 0.05943 -0.08803 -0.02896 2.20057 A23 1.95905 0.01286 -0.06415 0.08708 0.02256 1.98161 A24 2.09162 0.00356 0.00455 0.00477 0.00896 2.10058 D1 -3.11344 -0.00285 0.00534 -0.02260 -0.01709 -3.13053 D2 1.11854 -0.00230 0.00421 -0.01865 -0.01427 1.10426 D3 -0.98909 -0.00266 0.00521 -0.02028 -0.01487 -1.00397 D4 -1.06900 -0.00168 0.00510 -0.01300 -0.00788 -1.07688 D5 -3.12021 -0.00113 0.00397 -0.00905 -0.00507 -3.12528 D6 1.05535 -0.00149 0.00497 -0.01069 -0.00567 1.04968 D7 0.96301 0.00421 -0.01003 0.03812 0.02787 0.99088 D8 -1.08820 0.00477 -0.01117 0.04207 0.03068 -1.05752 D9 3.08736 0.00441 -0.01017 0.04043 0.03008 3.11744 D10 2.13408 -0.00121 0.01265 0.01347 0.02660 2.16067 D11 -0.92338 -0.00457 0.01547 -0.04185 -0.02596 -0.94934 D12 -0.00552 0.00361 -0.00096 0.04992 0.04923 0.04370 D13 -3.06298 0.00025 0.00186 -0.00540 -0.00333 -3.06631 D14 -2.05244 0.00358 0.00773 0.03134 0.03840 -2.01403 D15 1.17329 0.00021 0.01055 -0.02399 -0.01415 1.15914 D16 -1.99713 -0.00034 0.00077 -0.00216 -0.00138 -1.99851 D17 1.12833 -0.00052 0.00119 -0.00491 -0.00371 1.12462 D18 0.11148 0.00074 -0.00127 0.00583 0.00453 0.11602 D19 -3.04625 0.00056 -0.00085 0.00308 0.00221 -3.04404 D20 2.18555 -0.00014 -0.00005 0.00024 0.00020 2.18575 D21 -0.97218 -0.00032 0.00037 -0.00250 -0.00213 -0.97430 D22 3.13098 -0.00043 0.00093 -0.00571 -0.00478 3.12619 D23 0.00616 -0.00025 0.00049 -0.00287 -0.00238 0.00378 D24 -0.01492 -0.00025 0.00081 -0.00359 -0.00278 -0.01770 D25 -3.13974 -0.00007 0.00037 -0.00075 -0.00038 -3.14011 D26 -0.47680 0.01642 0.14061 0.14602 0.28665 -0.19015 D27 2.57499 0.02030 0.13489 0.20804 0.34289 2.91789 D28 2.65698 0.01403 0.13915 0.11625 0.25544 2.91241 D29 -0.57441 0.01790 0.13343 0.17828 0.31168 -0.26273 Item Value Threshold Converged? Maximum Force 0.087317 0.000450 NO RMS Force 0.012498 0.000300 NO Maximum Displacement 0.482469 0.001800 NO RMS Displacement 0.100055 0.001200 NO Predicted change in Energy=-2.655960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043069 -0.017731 0.073474 2 1 0 -0.091832 -0.058885 1.152951 3 1 0 1.103149 -0.042268 -0.137674 4 6 0 -0.617260 -1.275117 -0.562887 5 1 0 -0.476792 -1.245964 -1.636285 6 1 0 -1.685076 -1.246448 -0.367643 7 6 0 0.677026 -3.416335 -0.676705 8 1 0 1.086703 -4.297404 -0.220415 9 1 0 0.872845 -3.287546 -1.725266 10 6 0 -0.028687 -2.542712 0.009698 11 1 0 -0.203650 -2.704025 1.059812 12 6 0 0.066037 2.101407 -1.332195 13 1 0 1.142285 2.105608 -1.407501 14 1 0 -0.445314 2.834934 -1.932409 15 6 0 -0.572479 1.210160 -0.573703 16 1 0 -1.618341 1.340229 -0.343013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088652 0.000000 3 H 1.081182 1.758969 0.000000 4 C 1.556280 2.167809 2.158826 0.000000 5 H 2.168429 3.055681 2.488158 1.082942 0.000000 6 H 2.165829 2.502187 3.045839 1.085898 1.751972 7 C 3.537680 3.900161 3.443322 2.504585 2.638675 8 H 4.414877 4.608701 4.255972 3.486402 3.709514 9 H 3.823046 4.431590 3.620126 2.760690 2.448979 10 C 2.526805 2.735034 2.748635 1.510321 2.142806 11 H 2.872265 2.649139 3.197913 2.201364 3.077253 12 C 2.543065 3.296625 2.664174 3.529822 3.404706 13 H 2.812496 3.572673 2.495469 3.903674 3.729180 14 H 3.521332 4.244830 3.727881 4.335628 4.091748 15 C 1.518372 2.196095 2.136920 2.485704 2.677831 16 H 2.185819 2.554537 3.059407 2.809011 3.108710 6 7 8 9 10 6 H 0.000000 7 C 3.222337 0.000000 8 H 4.124654 1.073461 0.000000 9 H 3.542906 1.074436 1.824863 0.000000 10 C 2.136893 1.316206 2.091887 2.092281 0.000000 11 H 2.521265 2.073275 2.417199 3.042367 1.076742 12 C 3.899346 5.590032 6.574389 5.463173 4.835028 13 H 4.506835 5.589489 6.512359 5.409222 4.998651 14 H 4.543477 6.474164 7.493213 6.266196 5.732751 15 C 2.704673 4.793363 5.762895 4.862552 3.836680 16 H 2.587656 5.291972 6.254215 5.434421 4.210539 11 12 13 14 15 11 H 0.000000 12 C 5.374626 0.000000 13 H 5.570614 1.078887 0.000000 14 H 6.300146 1.076939 1.824257 0.000000 15 C 4.257375 1.333167 2.106529 2.121825 0.000000 16 H 4.508354 2.096426 3.056140 2.477157 1.078871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548385 -0.393441 0.563521 2 1 0 -0.392227 -1.297657 1.149330 3 1 0 -0.435626 0.459419 1.218403 4 6 0 0.544833 -0.316554 -0.541454 5 1 0 0.401849 0.586951 -1.121107 6 1 0 0.425248 -1.162521 -1.211689 7 6 0 2.783404 0.660546 0.012641 8 1 0 3.751931 0.601549 0.471763 9 1 0 2.551035 1.579303 -0.493624 10 6 0 1.928060 -0.338496 0.064576 11 1 0 2.194954 -1.244113 0.582262 12 6 0 -2.806590 0.640438 0.016910 13 1 0 -2.704087 1.400445 0.775779 14 1 0 -3.657782 0.745066 -0.634490 15 6 0 -1.904315 -0.331829 -0.117002 16 1 0 -2.117340 -1.192428 -0.731779 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6406364 1.4441953 1.3945379 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 213.1355331925 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) = -231.687556219 A.U. after 12 cycles Convg = 0.5325D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001313401 0.004013660 -0.007509939 2 1 -0.001974618 0.004549528 -0.002812059 3 1 0.002236762 -0.000991267 0.001395403 4 6 0.002679888 -0.003198411 0.003023006 5 1 0.000500877 0.000308328 0.000023139 6 1 -0.000381270 0.000187209 0.000118076 7 6 0.000015005 -0.000090260 0.000348614 8 1 0.000074951 0.000059245 -0.000023352 9 1 -0.000064081 -0.000033497 -0.000112001 10 6 -0.000824374 -0.000167464 -0.000960769 11 1 -0.000016075 -0.000041087 0.000170151 12 6 -0.004166082 -0.016543387 0.007747158 13 1 -0.003074506 -0.005618824 -0.005619090 14 1 -0.000845825 0.003170330 0.010010303 15 6 0.006358425 0.017288538 0.005117394 16 1 -0.001832480 -0.002892641 -0.010916034 ------------------------------------------------------------------- Cartesian Forces: Max 0.017288538 RMS 0.004946814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023475394 RMS 0.004062350 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.91D-01 RLast= 6.33D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00238 0.00649 0.01312 0.01716 Eigenvalues --- 0.02662 0.03198 0.03199 0.03522 0.04247 Eigenvalues --- 0.04598 0.05454 0.05587 0.08371 0.09037 Eigenvalues --- 0.12535 0.12675 0.15718 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16234 0.19495 0.21919 Eigenvalues --- 0.21991 0.22045 0.27544 0.28460 0.31485 Eigenvalues --- 0.35331 0.35361 0.35423 0.35521 0.36368 Eigenvalues --- 0.36648 0.36807 0.37162 0.37230 0.37347 Eigenvalues --- 0.56256 0.629041000.000001000.000001000.00000 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=-1.48555325D-03. Quartic linear search produced a step of 0.51712. Iteration 1 RMS(Cart)= 0.07493478 RMS(Int)= 0.00913858 Iteration 2 RMS(Cart)= 0.00842238 RMS(Int)= 0.00053143 Iteration 3 RMS(Cart)= 0.00020588 RMS(Int)= 0.00050053 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 -0.00272 -0.00983 0.00208 -0.00775 2.04951 R2 2.04314 0.00194 0.00788 -0.00266 0.00521 2.04835 R3 2.94094 0.00050 0.00999 -0.01081 -0.00082 2.94013 R4 2.86931 -0.00498 -0.02123 0.00284 -0.01839 2.85092 R5 2.04646 0.00005 -0.00070 0.00102 0.00032 2.04678 R6 2.05205 0.00040 0.00043 0.00113 0.00156 2.05361 R7 2.85409 -0.00031 0.00294 -0.00538 -0.00244 2.85166 R8 2.02855 -0.00003 0.00027 -0.00049 -0.00021 2.02833 R9 2.03039 0.00009 -0.00017 0.00059 0.00043 2.03082 R10 2.48727 -0.00005 0.00037 -0.00060 -0.00023 2.48704 R11 2.03475 0.00017 0.00035 0.00024 0.00059 2.03534 R12 2.03880 -0.00270 -0.00590 -0.00221 -0.00811 2.03069 R13 2.03512 -0.00302 -0.01153 0.00391 -0.00761 2.02751 R14 2.51932 -0.02348 -0.06449 0.01704 -0.04745 2.47188 R15 2.03877 -0.00091 0.00012 -0.00307 -0.00295 2.03582 A1 1.89050 0.00118 0.00255 -0.00876 -0.00621 1.88429 A2 1.89899 -0.00001 0.01132 -0.01491 -0.00243 1.89656 A3 1.98556 -0.00709 -0.03383 -0.03291 -0.06652 1.91904 A4 1.89423 -0.00266 -0.00839 0.01408 0.00420 1.89843 A5 1.90986 0.00013 0.01113 0.00979 0.01965 1.92951 A6 1.88292 0.00852 0.01782 0.03464 0.05200 1.93491 A7 1.90552 -0.00092 -0.00061 -0.00899 -0.00960 1.89592 A8 1.89904 -0.00057 -0.00427 0.00300 -0.00128 1.89777 A9 1.93663 0.00188 0.00934 -0.00096 0.00839 1.94502 A10 1.88079 0.00043 0.00111 0.00105 0.00213 1.88292 A11 1.92604 -0.00031 -0.00357 0.00515 0.00159 1.92763 A12 1.91474 -0.00056 -0.00225 0.00074 -0.00150 1.91324 A13 2.03047 -0.00002 -0.00013 0.00003 -0.00010 2.03037 A14 2.12673 0.00005 0.00081 -0.00083 -0.00003 2.12670 A15 2.12598 -0.00003 -0.00068 0.00080 0.00012 2.12610 A16 2.17525 0.00029 0.00234 -0.00157 0.00077 2.17602 A17 2.01768 -0.00013 -0.00098 0.00066 -0.00031 2.01736 A18 2.09012 -0.00016 -0.00138 0.00094 -0.00044 2.08968 A19 2.01762 0.00240 0.01315 -0.00132 0.01048 2.02810 A20 2.11775 0.00090 0.00487 0.00263 0.00616 2.12391 A21 2.14721 -0.00327 -0.01832 0.00224 -0.01744 2.12977 A22 2.20057 -0.00642 -0.01498 -0.00691 -0.02261 2.17796 A23 1.98161 0.00674 0.01167 0.02263 0.03356 2.01517 A24 2.10058 -0.00027 0.00463 -0.01482 -0.01089 2.08969 D1 -3.13053 -0.00113 -0.00884 0.02439 0.01570 -3.11482 D2 1.10426 -0.00081 -0.00738 0.02649 0.01924 1.12350 D3 -1.00397 -0.00091 -0.00769 0.02422 0.01667 -0.98730 D4 -1.07688 -0.00121 -0.00407 0.01352 0.00928 -1.06760 D5 -3.12528 -0.00089 -0.00262 0.01562 0.01281 -3.11247 D6 1.04968 -0.00100 -0.00293 0.01335 0.01024 1.05992 D7 0.99088 0.00221 0.01441 0.05215 0.06661 1.05748 D8 -1.05752 0.00254 0.01586 0.05425 0.07014 -0.98738 D9 3.11744 0.00243 0.01556 0.05198 0.06757 -3.09817 D10 2.16067 -0.00052 0.01375 0.03003 0.04465 2.20532 D11 -0.94934 -0.00220 -0.01342 -0.00287 -0.01601 -0.96535 D12 0.04370 0.00269 0.02546 0.05655 0.08275 0.12645 D13 -3.06631 0.00101 -0.00172 0.02365 0.02209 -3.04422 D14 -2.01403 0.00095 0.01986 0.01458 0.03371 -1.98033 D15 1.15914 -0.00073 -0.00732 -0.01832 -0.02696 1.13218 D16 -1.99851 0.00008 -0.00071 -0.00028 -0.00099 -1.99950 D17 1.12462 0.00004 -0.00192 0.00184 -0.00008 1.12455 D18 0.11602 -0.00003 0.00234 -0.00879 -0.00645 0.10957 D19 -3.04404 -0.00008 0.00114 -0.00667 -0.00554 -3.04957 D20 2.18575 -0.00004 0.00010 -0.00389 -0.00378 2.18197 D21 -0.97430 -0.00008 -0.00110 -0.00177 -0.00287 -0.97718 D22 3.12619 -0.00010 -0.00247 0.00351 0.00103 3.12723 D23 0.00378 -0.00005 -0.00123 0.00131 0.00008 0.00386 D24 -0.01770 -0.00010 -0.00144 0.00014 -0.00130 -0.01900 D25 -3.14011 -0.00006 -0.00020 -0.00205 -0.00225 3.14082 D26 -0.19015 0.00610 0.14823 -0.04877 0.09993 -0.09022 D27 2.91789 0.00799 0.17732 -0.01319 0.16372 3.08161 D28 2.91241 0.00729 0.13209 0.06555 0.19804 3.11045 D29 -0.26273 0.00918 0.16117 0.10112 0.26183 -0.00090 Item Value Threshold Converged? Maximum Force 0.023475 0.000450 NO RMS Force 0.004062 0.000300 NO Maximum Displacement 0.393504 0.001800 NO RMS Displacement 0.077629 0.001200 NO Predicted change in Energy=-5.447101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044850 -0.014604 0.017862 2 1 0 -0.096787 -0.038070 1.092870 3 1 0 1.110525 -0.033578 -0.179383 4 6 0 -0.600987 -1.289362 -0.597403 5 1 0 -0.435507 -1.278854 -1.667747 6 1 0 -1.673431 -1.255141 -0.425175 7 6 0 0.684383 -3.437609 -0.641766 8 1 0 1.080079 -4.310826 -0.159072 9 1 0 0.899801 -3.333176 -1.689423 10 6 0 -0.029758 -2.546151 0.011983 11 1 0 -0.225945 -2.684742 1.061911 12 6 0 0.045280 2.097040 -1.316224 13 1 0 1.096386 2.011806 -1.522794 14 1 0 -0.449451 2.957246 -1.724175 15 6 0 -0.577914 1.233782 -0.556331 16 1 0 -1.619842 1.380142 -0.324891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084552 0.000000 3 H 1.083941 1.753924 0.000000 4 C 1.555849 2.162631 2.163564 0.000000 5 H 2.161099 3.045534 2.481160 1.083111 0.000000 6 H 2.165111 2.504302 3.050089 1.086724 1.754138 7 C 3.544161 3.895645 3.461622 2.503819 2.639510 8 H 4.422729 4.605303 4.277405 3.485308 3.710250 9 H 3.828667 4.426293 3.634828 2.760806 2.450257 10 C 2.532653 2.731900 2.765843 1.509031 2.142934 11 H 2.879758 2.650002 3.218017 2.200242 3.077575 12 C 2.497764 3.222206 2.639449 3.521659 3.428029 13 H 2.754212 3.530913 2.447151 3.825589 3.632651 14 H 3.480074 4.126988 3.710113 4.396163 4.236498 15 C 1.508642 2.137511 2.144555 2.523584 2.751157 16 H 2.198635 2.518148 3.078097 2.870292 3.205646 6 7 8 9 10 6 H 0.000000 7 C 3.220149 0.000000 8 H 4.121873 1.073349 0.000000 9 H 3.540915 1.074662 1.824904 0.000000 10 C 2.135293 1.316086 2.091669 2.092432 0.000000 11 H 2.520000 2.073166 2.416744 3.042632 1.077054 12 C 3.871054 5.612102 6.593221 5.509694 4.830009 13 H 4.421492 5.535529 6.468051 5.351191 4.939505 14 H 4.574902 6.584175 7.590381 6.433591 5.785997 15 C 2.722517 4.839689 5.800814 4.932002 3.861522 16 H 2.637735 5.349821 6.301126 5.515969 4.249427 11 12 13 14 15 11 H 0.000000 12 C 5.347385 0.000000 13 H 5.521487 1.074597 0.000000 14 H 6.296368 1.072910 1.823190 0.000000 15 C 4.254106 1.308060 2.083903 2.085830 0.000000 16 H 4.515468 2.066232 3.035105 2.411445 1.077312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560153 -0.327135 0.546257 2 1 0 -0.426048 -1.209166 1.162934 3 1 0 -0.445061 0.544570 1.180143 4 6 0 0.552470 -0.305932 -0.541074 5 1 0 0.434378 0.589091 -1.139504 6 1 0 0.418623 -1.164124 -1.194190 7 6 0 2.811106 0.624725 0.008061 8 1 0 3.774048 0.550568 0.476380 9 1 0 2.608627 1.536341 -0.523781 10 6 0 1.928518 -0.349129 0.076824 11 1 0 2.167126 -1.248945 0.618527 12 6 0 -2.800975 0.627522 -0.007071 13 1 0 -2.623244 1.496742 0.599251 14 1 0 -3.753377 0.579589 -0.498771 15 6 0 -1.929543 -0.344749 -0.086562 16 1 0 -2.163617 -1.226475 -0.659597 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2477646 1.4318064 1.3852751 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 213.5345115394 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) = -231.692306390 A.U. after 12 cycles Convg = 0.3739D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611413 -0.001333665 -0.000875837 2 1 0.000139507 0.000211960 0.001485873 3 1 -0.000258151 0.000451168 0.000220671 4 6 0.000836276 0.001059225 0.000867506 5 1 -0.000282060 -0.000538804 -0.000327296 6 1 -0.000008055 0.000086153 -0.000259881 7 6 -0.000042938 -0.000197090 0.000009559 8 1 0.000064639 -0.000023199 0.000001408 9 1 0.000015989 0.000034633 0.000077808 10 6 -0.000011022 0.000368289 -0.000251905 11 1 0.000047956 0.000042266 -0.000043735 12 6 0.006904803 0.009546148 -0.002218391 13 1 -0.000479982 -0.001528496 -0.002897065 14 1 -0.000256858 0.000294995 -0.000216606 15 6 -0.005765692 -0.007504125 0.005499286 16 1 -0.000292998 -0.000969459 -0.001071396 ------------------------------------------------------------------- Cartesian Forces: Max 0.009546148 RMS 0.002439910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011522091 RMS 0.001512111 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 8.72D-01 RLast= 4.29D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00238 0.00649 0.01294 0.01716 Eigenvalues --- 0.02825 0.03198 0.03199 0.03617 0.04209 Eigenvalues --- 0.04376 0.05421 0.05463 0.08849 0.09098 Eigenvalues --- 0.12693 0.12879 0.15673 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16160 0.19325 0.21764 Eigenvalues --- 0.22006 0.22052 0.27541 0.28462 0.31483 Eigenvalues --- 0.35331 0.35360 0.35423 0.35573 0.36368 Eigenvalues --- 0.36649 0.36807 0.37159 0.37230 0.37346 Eigenvalues --- 0.62898 0.632511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.70461622D-04. Quartic linear search produced a step of 0.01980. Iteration 1 RMS(Cart)= 0.01760528 RMS(Int)= 0.00073461 Iteration 2 RMS(Cart)= 0.00067003 RMS(Int)= 0.00029999 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00029999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04951 0.00145 -0.00015 0.00365 0.00350 2.05300 R2 2.04835 -0.00030 0.00010 -0.00044 -0.00033 2.04802 R3 2.94013 -0.00097 -0.00002 -0.00309 -0.00310 2.93703 R4 2.85092 0.00017 -0.00036 0.00026 -0.00011 2.85081 R5 2.04678 0.00028 0.00001 0.00076 0.00077 2.04755 R6 2.05361 -0.00003 0.00003 -0.00003 0.00000 2.05361 R7 2.85166 -0.00024 -0.00005 -0.00078 -0.00082 2.85083 R8 2.02833 0.00004 0.00000 0.00012 0.00011 2.02845 R9 2.03082 -0.00007 0.00001 -0.00018 -0.00017 2.03065 R10 2.48704 0.00010 0.00000 0.00016 0.00016 2.48720 R11 2.03534 -0.00006 0.00001 -0.00012 -0.00011 2.03522 R12 2.03069 0.00021 -0.00016 0.00028 0.00012 2.03081 R13 2.02751 0.00044 -0.00015 0.00078 0.00063 2.02813 R14 2.47188 0.01152 -0.00094 0.01920 0.01827 2.49014 R15 2.03582 -0.00008 -0.00006 -0.00014 -0.00020 2.03562 A1 1.88429 -0.00008 -0.00012 -0.00426 -0.00440 1.87989 A2 1.89656 0.00005 -0.00005 0.00232 0.00231 1.89887 A3 1.91904 -0.00030 -0.00132 -0.00778 -0.00911 1.90993 A4 1.89843 0.00010 0.00008 0.00275 0.00279 1.90122 A5 1.92951 -0.00049 0.00039 -0.00062 -0.00030 1.92921 A6 1.93491 0.00073 0.00103 0.00744 0.00845 1.94337 A7 1.89592 0.00068 -0.00019 0.00573 0.00554 1.90146 A8 1.89777 0.00000 -0.00003 -0.00079 -0.00082 1.89695 A9 1.94502 -0.00047 0.00017 -0.00098 -0.00082 1.94420 A10 1.88292 -0.00026 0.00004 -0.00258 -0.00254 1.88038 A11 1.92763 -0.00021 0.00003 -0.00191 -0.00188 1.92576 A12 1.91324 0.00026 -0.00003 0.00052 0.00049 1.91373 A13 2.03037 -0.00001 0.00000 -0.00006 -0.00006 2.03031 A14 2.12670 0.00006 0.00000 0.00040 0.00040 2.12710 A15 2.12610 -0.00005 0.00000 -0.00033 -0.00032 2.12578 A16 2.17602 0.00023 0.00002 0.00118 0.00119 2.17721 A17 2.01736 -0.00013 -0.00001 -0.00066 -0.00067 2.01670 A18 2.08968 -0.00010 -0.00001 -0.00054 -0.00054 2.08913 A19 2.02810 -0.00019 0.00021 0.00100 -0.00022 2.02789 A20 2.12391 0.00061 0.00012 0.00564 0.00434 2.12825 A21 2.12977 -0.00027 -0.00035 -0.00169 -0.00346 2.12631 A22 2.17796 0.00013 -0.00045 0.00102 0.00055 2.17851 A23 2.01517 -0.00029 0.00066 0.00002 0.00068 2.01585 A24 2.08969 0.00016 -0.00022 -0.00113 -0.00136 2.08834 D1 -3.11482 0.00013 0.00031 0.01024 0.01056 -3.10427 D2 1.12350 0.00005 0.00038 0.01058 0.01097 1.13447 D3 -0.98730 0.00002 0.00033 0.01108 0.01142 -0.97588 D4 -1.06760 0.00011 0.00018 0.00797 0.00814 -1.05946 D5 -3.11247 0.00003 0.00025 0.00831 0.00855 -3.10391 D6 1.05992 0.00001 0.00020 0.00881 0.00900 1.06892 D7 1.05748 0.00002 0.00132 0.01375 0.01507 1.07256 D8 -0.98738 -0.00005 0.00139 0.01409 0.01548 -0.97190 D9 -3.09817 -0.00008 0.00134 0.01458 0.01593 -3.08225 D10 2.20532 -0.00032 0.00088 -0.01489 -0.01397 2.19135 D11 -0.96535 -0.00026 -0.00032 -0.01842 -0.01871 -0.98407 D12 0.12645 0.00028 0.00164 -0.00432 -0.00268 0.12377 D13 -3.04422 0.00034 0.00044 -0.00785 -0.00742 -3.05164 D14 -1.98033 0.00001 0.00067 -0.01230 -0.01165 -1.99198 D15 1.13218 0.00007 -0.00053 -0.01583 -0.01639 1.11579 D16 -1.99950 -0.00019 -0.00002 -0.00382 -0.00384 -2.00334 D17 1.12455 -0.00020 0.00000 -0.00511 -0.00511 1.11943 D18 0.10957 0.00022 -0.00013 0.00148 0.00135 0.11092 D19 -3.04957 0.00021 -0.00011 0.00019 0.00008 -3.04950 D20 2.18197 -0.00006 -0.00007 -0.00255 -0.00262 2.17935 D21 -0.97718 -0.00007 -0.00006 -0.00383 -0.00389 -0.98107 D22 3.12723 -0.00005 0.00002 -0.00213 -0.00211 3.12511 D23 0.00386 -0.00003 0.00000 -0.00080 -0.00079 0.00307 D24 -0.01900 0.00003 -0.00003 0.00031 0.00028 -0.01872 D25 3.14082 0.00005 -0.00004 0.00165 0.00160 -3.14076 D26 -0.09022 0.00287 0.00198 0.08825 0.09022 0.00000 D27 3.08161 0.00281 0.00324 0.09190 0.09511 -3.10646 D28 3.11045 -0.00005 0.00392 -0.01592 -0.01196 3.09849 D29 -0.00090 -0.00010 0.00518 -0.01227 -0.00707 -0.00797 Item Value Threshold Converged? Maximum Force 0.011522 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.084578 0.001800 NO RMS Displacement 0.017677 0.001200 NO Predicted change in Energy=-3.961648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045610 -0.018069 0.012200 2 1 0 -0.093743 -0.043061 1.089337 3 1 0 1.111613 -0.031867 -0.182717 4 6 0 -0.596475 -1.291529 -0.605526 5 1 0 -0.425844 -1.287873 -1.675517 6 1 0 -1.670098 -1.254798 -0.441339 7 6 0 0.683620 -3.443719 -0.634389 8 1 0 1.075948 -4.314960 -0.145284 9 1 0 0.905176 -3.344431 -1.681174 10 6 0 -0.031658 -2.547113 0.011197 11 1 0 -0.232732 -2.680053 1.060869 12 6 0 0.050048 2.120796 -1.294566 13 1 0 1.082765 2.003030 -1.567551 14 1 0 -0.451791 2.979115 -1.698661 15 6 0 -0.578143 1.237188 -0.545555 16 1 0 -1.622615 1.375248 -0.321084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086402 0.000000 3 H 1.083764 1.752464 0.000000 4 C 1.554207 2.164249 2.164042 0.000000 5 H 2.164038 3.050290 2.483904 1.083517 0.000000 6 H 2.163065 2.509217 3.049649 1.086726 1.752842 7 C 3.544040 3.891015 3.468130 2.504276 2.638662 8 H 4.421502 4.597998 4.283405 3.485679 3.709481 9 H 3.830282 4.424095 3.641576 2.761590 2.449711 10 C 2.530225 2.726998 2.769681 1.508595 2.141512 11 H 2.874603 2.640806 3.219729 2.199359 3.076243 12 C 2.506471 3.222723 2.645200 3.540724 3.462747 13 H 2.766974 3.553831 2.461586 3.820924 3.621823 14 H 3.486769 4.127309 3.715956 4.410700 4.267129 15 C 1.508584 2.132265 2.144161 2.529495 2.770549 16 H 2.198950 2.517606 3.078168 2.871510 3.218534 6 7 8 9 10 6 H 0.000000 7 C 3.220036 0.000000 8 H 4.122257 1.073408 0.000000 9 H 3.540592 1.074572 1.824842 0.000000 10 C 2.135264 1.316171 2.092023 2.092246 0.000000 11 H 2.520715 2.072869 2.416686 3.042209 1.076994 12 C 3.883495 5.639244 6.617573 5.545216 4.847790 13 H 4.411355 5.540505 6.476102 5.351616 4.943500 14 H 4.581610 6.608679 7.612522 6.467527 5.799942 15 C 2.722724 4.848797 5.807115 4.947838 3.863878 16 H 2.633222 5.351572 6.300128 5.524034 4.245759 11 12 13 14 15 11 H 0.000000 12 C 5.355015 0.000000 13 H 5.529050 1.074660 0.000000 14 H 6.299934 1.073241 1.823402 0.000000 15 C 4.247904 1.317726 2.095138 2.092827 0.000000 16 H 4.504113 2.073960 3.044154 2.416803 1.077205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557472 -0.316363 -0.541147 2 1 0 0.423266 -1.193721 -1.167647 3 1 0 0.447670 0.558570 -1.171212 4 6 0 -0.556093 -0.300027 0.542950 5 1 0 -0.447261 0.593826 1.145603 6 1 0 -0.419240 -1.158079 1.195631 7 6 0 -2.819550 0.618120 -0.009468 8 1 0 -3.779952 0.539780 -0.482433 9 1 0 -2.624704 1.529433 0.525554 10 6 0 -1.929871 -0.349360 -0.078465 11 1 0 -2.160548 -1.248418 -0.624723 12 6 0 2.819689 0.618575 -0.002020 13 1 0 2.620052 1.528061 -0.538558 14 1 0 3.769674 0.559982 0.493907 15 6 0 1.930649 -0.350367 0.082596 16 1 0 2.157260 -1.232891 0.657201 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3644890 1.4235430 1.3782257 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 213.2670673633 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) = -231.692522935 A.U. after 13 cycles Convg = 0.6704D-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 -0.000072268 -0.000370510 0.000227108 2 1 0.000165941 -0.000435505 0.000362623 3 1 -0.000181767 0.000331521 -0.000072878 4 6 0.000099639 0.000852529 0.000328991 5 1 -0.000052969 -0.000000554 -0.000046280 6 1 -0.000095252 -0.000105714 -0.000093671 7 6 0.000001407 0.000053691 0.000033356 8 1 -0.000059261 0.000001752 -0.000006834 9 1 0.000005037 -0.000008895 -0.000020436 10 6 0.000165668 -0.000010928 0.000052117 11 1 0.000005341 0.000008176 0.000014668 12 6 -0.001822639 -0.003058628 -0.001787766 13 1 0.000390814 0.000505293 0.001521547 14 1 0.000125469 0.000769819 0.001079090 15 6 0.000975747 0.001035120 -0.002240903 16 1 0.000349092 0.000432832 0.000649266 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058628 RMS 0.000787320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002280760 RMS 0.000460047 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 6 7 8 Trust test= 5.47D-01 RLast= 1.43D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00238 0.00648 0.01293 0.01716 Eigenvalues --- 0.03030 0.03198 0.03199 0.04200 0.04276 Eigenvalues --- 0.04550 0.05393 0.05453 0.08934 0.09096 Eigenvalues --- 0.12684 0.13081 0.15657 0.15998 0.16000 Eigenvalues --- 0.16000 0.16057 0.16135 0.19255 0.21764 Eigenvalues --- 0.22005 0.22080 0.27556 0.28473 0.31483 Eigenvalues --- 0.35330 0.35356 0.35422 0.35544 0.36368 Eigenvalues --- 0.36649 0.36807 0.37156 0.37230 0.37368 Eigenvalues --- 0.62905 0.644961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.03944301D-05. Quartic linear search produced a step of -0.30555. Iteration 1 RMS(Cart)= 0.01176632 RMS(Int)= 0.00018687 Iteration 2 RMS(Cart)= 0.00020968 RMS(Int)= 0.00002698 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05300 0.00035 -0.00107 0.00195 0.00088 2.05388 R2 2.04802 -0.00017 0.00010 -0.00029 -0.00019 2.04783 R3 2.93703 -0.00078 0.00095 -0.00304 -0.00210 2.93493 R4 2.85081 0.00002 0.00003 -0.00034 -0.00030 2.85051 R5 2.04755 0.00004 -0.00023 0.00038 0.00015 2.04770 R6 2.05361 0.00008 0.00000 0.00015 0.00015 2.05376 R7 2.85083 0.00004 0.00025 -0.00016 0.00010 2.85093 R8 2.02845 -0.00003 -0.00003 0.00001 -0.00003 2.02842 R9 2.03065 0.00002 0.00005 -0.00004 0.00001 2.03066 R10 2.48720 -0.00006 -0.00005 0.00001 -0.00004 2.48716 R11 2.03522 0.00001 0.00003 -0.00002 0.00001 2.03524 R12 2.03081 -0.00007 -0.00004 -0.00021 -0.00024 2.03057 R13 2.02813 0.00015 -0.00019 0.00026 0.00007 2.02820 R14 2.49014 -0.00228 -0.00558 0.00347 -0.00211 2.48803 R15 2.03562 -0.00015 0.00006 -0.00038 -0.00032 2.03530 A1 1.87989 -0.00007 0.00135 -0.00186 -0.00051 1.87938 A2 1.89887 -0.00023 -0.00071 0.00078 0.00006 1.89893 A3 1.90993 0.00054 0.00278 -0.00011 0.00267 1.91261 A4 1.90122 0.00035 -0.00085 0.00150 0.00065 1.90187 A5 1.92921 -0.00029 0.00009 -0.00298 -0.00288 1.92634 A6 1.94337 -0.00029 -0.00258 0.00260 0.00002 1.94338 A7 1.90146 0.00007 -0.00169 0.00259 0.00090 1.90236 A8 1.89695 0.00018 0.00025 0.00056 0.00081 1.89776 A9 1.94420 -0.00026 0.00025 -0.00097 -0.00072 1.94349 A10 1.88038 -0.00009 0.00078 -0.00149 -0.00071 1.87967 A11 1.92576 0.00008 0.00057 -0.00091 -0.00033 1.92542 A12 1.91373 0.00003 -0.00015 0.00022 0.00007 1.91380 A13 2.03031 0.00001 0.00002 0.00000 0.00002 2.03032 A14 2.12710 -0.00003 -0.00012 0.00005 -0.00007 2.12703 A15 2.12578 0.00003 0.00010 -0.00004 0.00006 2.12583 A16 2.17721 0.00000 -0.00036 0.00058 0.00021 2.17742 A17 2.01670 -0.00001 0.00020 -0.00033 -0.00012 2.01657 A18 2.08913 0.00000 0.00017 -0.00025 -0.00008 2.08905 A19 2.02789 0.00037 0.00007 0.00202 0.00214 2.03003 A20 2.12825 -0.00036 -0.00133 0.00025 -0.00102 2.12723 A21 2.12631 0.00009 0.00106 -0.00153 -0.00042 2.12589 A22 2.17851 -0.00017 -0.00017 -0.00125 -0.00154 2.17698 A23 2.01585 0.00012 -0.00021 0.00181 0.00149 2.01734 A24 2.08834 0.00006 0.00041 0.00021 0.00052 2.08885 D1 -3.10427 0.00013 -0.00323 0.00261 -0.00062 -3.10489 D2 1.13447 0.00009 -0.00335 0.00263 -0.00072 1.13375 D3 -0.97588 0.00010 -0.00349 0.00260 -0.00089 -0.97678 D4 -1.05946 0.00011 -0.00249 0.00165 -0.00083 -1.06029 D5 -3.10391 0.00008 -0.00261 0.00168 -0.00093 -3.10485 D6 1.06892 0.00009 -0.00275 0.00164 -0.00111 1.06782 D7 1.07256 -0.00021 -0.00460 0.00061 -0.00399 1.06856 D8 -0.97190 -0.00024 -0.00473 0.00064 -0.00410 -0.97599 D9 -3.08225 -0.00023 -0.00487 0.00060 -0.00427 -3.08651 D10 2.19135 -0.00022 0.00427 -0.02461 -0.02035 2.17100 D11 -0.98407 0.00030 0.00572 0.00224 0.00796 -0.97611 D12 0.12377 -0.00029 0.00082 -0.02045 -0.01963 0.10414 D13 -3.05164 0.00023 0.00227 0.00640 0.00867 -3.04297 D14 -1.99198 -0.00033 0.00356 -0.02206 -0.01850 -2.01048 D15 1.11579 0.00019 0.00501 0.00479 0.00981 1.12560 D16 -2.00334 0.00001 0.00117 -0.00280 -0.00163 -2.00497 D17 1.11943 0.00003 0.00156 -0.00256 -0.00099 1.11844 D18 0.11092 -0.00002 -0.00041 -0.00079 -0.00120 0.10972 D19 -3.04950 0.00000 -0.00002 -0.00054 -0.00056 -3.05006 D20 2.17935 -0.00006 0.00080 -0.00303 -0.00223 2.17712 D21 -0.98107 -0.00004 0.00119 -0.00278 -0.00160 -0.98266 D22 3.12511 0.00005 0.00065 0.00041 0.00106 3.12617 D23 0.00307 0.00003 0.00024 0.00016 0.00040 0.00347 D24 -0.01872 0.00001 -0.00009 0.00043 0.00035 -0.01837 D25 -3.14076 -0.00001 -0.00049 0.00018 -0.00031 -3.14108 D26 0.00000 -0.00111 -0.02757 0.01837 -0.00920 -0.00920 D27 -3.10646 -0.00165 -0.02906 -0.00955 -0.03861 3.13812 D28 3.09849 0.00140 0.00366 0.03959 0.04324 -3.14146 D29 -0.00797 0.00086 0.00216 0.01167 0.01384 0.00586 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.041423 0.001800 NO RMS Displacement 0.011760 0.001200 NO Predicted change in Energy=-9.075132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042109 -0.019380 0.002893 2 1 0 -0.092491 -0.039723 1.081202 3 1 0 1.107274 -0.031576 -0.196108 4 6 0 -0.599839 -1.295889 -0.605825 5 1 0 -0.434929 -1.297277 -1.676798 6 1 0 -1.672873 -1.261531 -0.436834 7 6 0 0.684517 -3.445775 -0.631434 8 1 0 1.080873 -4.314012 -0.140272 9 1 0 0.899476 -3.351644 -1.680076 10 6 0 -0.028417 -2.547098 0.013822 11 1 0 -0.222983 -2.675101 1.065341 12 6 0 0.049874 2.119851 -1.299194 13 1 0 1.089204 2.012103 -1.549795 14 1 0 -0.442207 2.995773 -1.676740 15 6 0 -0.583141 1.232115 -0.561169 16 1 0 -1.624765 1.377068 -0.328772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086867 0.000000 3 H 1.083664 1.752434 0.000000 4 C 1.553098 2.163659 2.163468 0.000000 5 H 2.163781 3.050454 2.484518 1.083596 0.000000 6 H 2.162745 2.508956 3.049584 1.086803 1.752511 7 C 3.543337 3.890765 3.467706 2.504443 2.638558 8 H 4.420790 4.597644 4.282882 3.485771 3.709347 9 H 3.830332 4.424644 3.642553 2.761899 2.449708 10 C 2.528725 2.725864 2.767981 1.508645 2.141378 11 H 2.872616 2.638655 3.216996 2.199327 3.076141 12 C 2.504357 3.217190 2.638850 3.545444 3.471942 13 H 2.763001 3.539568 2.451411 3.832331 3.645697 14 H 3.485238 4.116161 3.709178 4.426068 4.293056 15 C 1.508424 2.134407 2.141888 2.528454 2.768468 16 H 2.199669 2.518569 3.076673 2.876097 3.222578 6 7 8 9 10 6 H 0.000000 7 C 3.219639 0.000000 8 H 4.121736 1.073394 0.000000 9 H 3.539944 1.074578 1.824843 0.000000 10 C 2.135418 1.316150 2.091949 2.092264 0.000000 11 H 2.521288 2.072810 2.416520 3.042193 1.077001 12 C 3.891692 5.641353 6.618206 5.550149 4.848768 13 H 4.425430 5.549377 6.481246 5.368682 4.947756 14 H 4.601798 6.622364 7.623219 6.487667 5.809703 15 C 2.724197 4.847117 5.805654 4.945801 3.862743 16 H 2.641250 5.355764 6.304316 5.527978 4.250269 11 12 13 14 15 11 H 0.000000 12 C 5.353227 0.000000 13 H 5.525455 1.074532 0.000000 14 H 6.302847 1.073277 1.824539 0.000000 15 C 4.247539 1.316611 2.093442 2.091615 0.000000 16 H 4.508727 2.073129 3.042992 2.415713 1.077034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557825 -0.306176 0.539820 2 1 0 -0.426039 -1.171943 1.183529 3 1 0 -0.450236 0.580076 1.154075 4 6 0 0.558561 -0.310658 -0.539889 5 1 0 0.452464 0.571157 -1.160635 6 1 0 0.424696 -1.181059 -1.176773 7 6 0 2.820415 0.617885 0.002382 8 1 0 3.779157 0.548457 0.480052 9 1 0 2.628277 1.518061 -0.552129 10 6 0 1.929859 -0.347431 0.087964 11 1 0 2.158037 -1.235217 0.653387 12 6 0 -2.820934 0.617973 -0.004324 13 1 0 -2.628006 1.523722 0.540667 14 1 0 -3.784594 0.539182 -0.470237 15 6 0 -1.928883 -0.346778 -0.087790 16 1 0 -2.160920 -1.241330 -0.640906 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4093825 1.4224757 1.3776459 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 213.2920054428 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) = -231.692591601 A.U. after 13 cycles Convg = 0.3143D-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 -0.000247887 -0.000681531 -0.000593935 2 1 -0.000035024 -0.000033108 -0.000029243 3 1 -0.000060828 0.000082023 -0.000040814 4 6 0.000140752 0.000187376 0.000250477 5 1 0.000011529 0.000045516 0.000005138 6 1 -0.000039314 -0.000069375 -0.000014265 7 6 -0.000023580 0.000021142 0.000017112 8 1 -0.000003731 0.000012779 0.000004484 9 1 0.000003096 -0.000005159 -0.000015459 10 6 -0.000001314 -0.000144107 -0.000008231 11 1 0.000011786 0.000007144 0.000029029 12 6 -0.000433142 -0.000169425 0.000568669 13 1 0.000019315 -0.000112822 0.000080670 14 1 -0.000135777 -0.000145039 -0.000466994 15 6 0.000828280 0.001181604 0.000421632 16 1 -0.000034161 -0.000177016 -0.000208268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181604 RMS 0.000295692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000654560 RMS 0.000149564 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 6 7 8 9 Trust test= 7.57D-01 RLast= 7.16D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00235 0.00647 0.01602 0.01716 Eigenvalues --- 0.03198 0.03198 0.03584 0.04205 0.04272 Eigenvalues --- 0.04914 0.05396 0.05454 0.08931 0.09079 Eigenvalues --- 0.12680 0.12889 0.15668 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16185 0.19261 0.21790 Eigenvalues --- 0.22013 0.22208 0.27224 0.28494 0.31490 Eigenvalues --- 0.35323 0.35363 0.35419 0.35432 0.36369 Eigenvalues --- 0.36649 0.36807 0.37154 0.37230 0.37317 Eigenvalues --- 0.62904 0.631221000.000001000.000001000.00000 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=-1.37050045D-05. Quartic linear search produced a step of -0.19900. Iteration 1 RMS(Cart)= 0.00453427 RMS(Int)= 0.00003068 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00001528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 -0.00002 -0.00017 0.00025 0.00007 2.05396 R2 2.04783 -0.00005 0.00004 -0.00028 -0.00024 2.04758 R3 2.93493 -0.00019 0.00042 -0.00112 -0.00070 2.93423 R4 2.85051 0.00023 0.00006 0.00068 0.00074 2.85125 R5 2.04770 0.00000 -0.00003 0.00002 -0.00001 2.04769 R6 2.05376 0.00003 -0.00003 0.00010 0.00007 2.05383 R7 2.85093 0.00010 -0.00002 0.00023 0.00021 2.85114 R8 2.02842 -0.00001 0.00001 -0.00003 -0.00003 2.02839 R9 2.03066 0.00002 0.00000 0.00004 0.00004 2.03069 R10 2.48716 -0.00004 0.00001 -0.00006 -0.00005 2.48711 R11 2.03524 0.00003 0.00000 0.00005 0.00005 2.03528 R12 2.03057 0.00001 0.00005 0.00006 0.00011 2.03068 R13 2.02820 0.00011 -0.00001 0.00038 0.00037 2.02857 R14 2.48803 -0.00065 0.00042 -0.00114 -0.00072 2.48731 R15 2.03530 -0.00004 0.00006 -0.00013 -0.00007 2.03523 A1 1.87938 0.00007 0.00010 0.00015 0.00025 1.87963 A2 1.89893 -0.00016 -0.00001 -0.00087 -0.00089 1.89805 A3 1.91261 -0.00006 -0.00053 0.00170 0.00117 1.91377 A4 1.90187 -0.00001 -0.00013 0.00050 0.00037 1.90224 A5 1.92634 -0.00017 0.00057 -0.00179 -0.00122 1.92512 A6 1.94338 0.00033 0.00000 0.00031 0.00030 1.94369 A7 1.90236 -0.00007 -0.00018 -0.00024 -0.00042 1.90193 A8 1.89776 0.00004 -0.00016 0.00070 0.00054 1.89830 A9 1.94349 0.00008 0.00014 -0.00006 0.00009 1.94357 A10 1.87967 0.00001 0.00014 -0.00022 -0.00007 1.87959 A11 1.92542 0.00001 0.00007 0.00009 0.00015 1.92558 A12 1.91380 -0.00007 -0.00001 -0.00026 -0.00028 1.91353 A13 2.03032 0.00000 0.00000 0.00002 0.00002 2.03034 A14 2.12703 -0.00002 0.00001 -0.00012 -0.00010 2.12693 A15 2.12583 0.00001 -0.00001 0.00009 0.00008 2.12592 A16 2.17742 0.00000 -0.00004 -0.00002 -0.00006 2.17736 A17 2.01657 0.00000 0.00002 0.00000 0.00002 2.01660 A18 2.08905 0.00000 0.00002 0.00002 0.00003 2.08909 A19 2.03003 0.00006 -0.00043 0.00048 0.00012 2.03015 A20 2.12723 -0.00022 0.00020 -0.00151 -0.00124 2.12599 A21 2.12589 0.00016 0.00008 0.00099 0.00114 2.12703 A22 2.17698 0.00013 0.00031 0.00052 0.00081 2.17779 A23 2.01734 -0.00011 -0.00030 -0.00081 -0.00112 2.01623 A24 2.08885 -0.00002 -0.00010 0.00024 0.00012 2.08897 D1 -3.10489 0.00000 0.00012 -0.00041 -0.00029 -3.10518 D2 1.13375 0.00001 0.00014 -0.00041 -0.00027 1.13348 D3 -0.97678 0.00002 0.00018 -0.00051 -0.00033 -0.97710 D4 -1.06029 -0.00001 0.00017 -0.00044 -0.00028 -1.06057 D5 -3.10485 0.00000 0.00019 -0.00044 -0.00025 -3.10510 D6 1.06782 0.00001 0.00022 -0.00053 -0.00031 1.06750 D7 1.06856 -0.00002 0.00079 -0.00215 -0.00135 1.06721 D8 -0.97599 -0.00001 0.00081 -0.00214 -0.00133 -0.97732 D9 -3.08651 0.00000 0.00085 -0.00224 -0.00139 -3.08790 D10 2.17100 0.00013 0.00405 -0.00175 0.00230 2.17330 D11 -0.97611 -0.00020 -0.00158 -0.01200 -0.01359 -0.98970 D12 0.10414 0.00019 0.00391 -0.00190 0.00200 0.10615 D13 -3.04297 -0.00015 -0.00173 -0.01215 -0.01388 -3.05685 D14 -2.01048 0.00010 0.00368 -0.00152 0.00216 -2.00832 D15 1.12560 -0.00023 -0.00195 -0.01178 -0.01373 1.11187 D16 -2.00497 0.00002 0.00032 -0.00093 -0.00061 -2.00558 D17 1.11844 0.00002 0.00020 -0.00097 -0.00077 1.11767 D18 0.10972 0.00000 0.00024 -0.00122 -0.00098 0.10874 D19 -3.05006 -0.00001 0.00011 -0.00125 -0.00114 -3.05120 D20 2.17712 -0.00003 0.00044 -0.00159 -0.00115 2.17597 D21 -0.98266 -0.00004 0.00032 -0.00163 -0.00131 -0.98397 D22 3.12617 -0.00001 -0.00021 0.00018 -0.00003 3.12614 D23 0.00347 0.00000 -0.00008 0.00022 0.00014 0.00361 D24 -0.01837 -0.00001 -0.00007 -0.00007 -0.00014 -0.01852 D25 -3.14108 0.00000 0.00006 -0.00004 0.00002 -3.14105 D26 -0.00920 -0.00019 0.00183 -0.01317 -0.01134 -0.02054 D27 3.13812 0.00016 0.00768 -0.00252 0.00517 -3.13990 D28 -3.14146 -0.00060 -0.00860 -0.00646 -0.01507 3.12665 D29 0.00586 -0.00025 -0.00275 0.00418 0.00143 0.00729 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.018706 0.001800 NO RMS Displacement 0.004538 0.001200 NO Predicted change in Energy=-1.140656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042831 -0.019091 0.004928 2 1 0 -0.091065 -0.040965 1.083334 3 1 0 1.107686 -0.031107 -0.195039 4 6 0 -0.600008 -1.294692 -0.603807 5 1 0 -0.436298 -1.294858 -1.674957 6 1 0 -1.672910 -1.260770 -0.433649 7 6 0 0.683287 -3.445209 -0.633195 8 1 0 1.080139 -4.313913 -0.143291 9 1 0 0.896246 -3.350593 -1.682220 10 6 0 -0.027990 -2.546667 0.014018 11 1 0 -0.220520 -2.675202 1.065872 12 6 0 0.050466 2.120187 -1.298139 13 1 0 1.091754 2.015391 -1.542027 14 1 0 -0.444146 2.990114 -1.686639 15 6 0 -0.581531 1.233563 -0.558587 16 1 0 -1.626259 1.371714 -0.336364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086906 0.000000 3 H 1.083534 1.752523 0.000000 4 C 1.552727 2.162707 2.163321 0.000000 5 H 2.163137 3.049525 2.484172 1.083589 0.000000 6 H 2.162842 2.508265 3.049708 1.086841 1.752489 7 C 3.543398 3.890369 3.468168 2.504482 2.638702 8 H 4.420800 4.597218 4.283207 3.485780 3.709484 9 H 3.830625 4.424557 3.643542 2.761970 2.449851 10 C 2.528584 2.725061 2.767943 1.508759 2.141583 11 H 2.872261 2.637474 3.216406 2.199465 3.076370 12 C 2.504906 3.219009 2.638676 3.544942 3.470081 13 H 2.762684 3.538386 2.450058 3.833923 3.648337 14 H 3.486239 4.121269 3.709559 4.422260 4.284995 15 C 1.508814 2.135622 2.141264 2.528727 2.767723 16 H 2.199246 2.523495 3.076091 2.869572 3.212234 6 7 8 9 10 6 H 0.000000 7 C 3.219201 0.000000 8 H 4.121319 1.073380 0.000000 9 H 3.539329 1.074596 1.824857 0.000000 10 C 2.135345 1.316122 2.091855 2.092303 0.000000 11 H 2.521630 2.072825 2.416436 3.042257 1.077026 12 C 3.892073 5.640589 6.617517 5.549080 4.848447 13 H 4.427764 5.550763 6.482027 5.371374 4.948482 14 H 4.598897 6.617721 7.619329 6.480835 5.807010 15 C 2.725511 4.847292 5.805868 4.945792 3.863214 16 H 2.634694 5.350220 6.299859 5.520375 4.246286 11 12 13 14 15 11 H 0.000000 12 C 5.353292 0.000000 13 H 5.524931 1.074590 0.000000 14 H 6.302549 1.073474 1.824825 0.000000 15 C 4.248251 1.316229 2.092437 2.092092 0.000000 16 H 4.507760 2.072831 3.042291 2.416579 1.076998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557622 -0.307776 0.540347 2 1 0 -0.424438 -1.174244 1.182889 3 1 0 -0.450617 0.577867 1.155353 4 6 0 0.558164 -0.310921 -0.539455 5 1 0 0.450901 0.571269 -1.159454 6 1 0 0.425147 -1.180942 -1.177102 7 6 0 2.819845 0.618719 0.001838 8 1 0 3.778782 0.549735 0.479147 9 1 0 2.627129 1.518746 -0.552752 10 6 0 1.929841 -0.347028 0.087881 11 1 0 2.158636 -1.234621 0.653404 12 6 0 -2.820741 0.617861 -0.003751 13 1 0 -2.629955 1.519183 0.549389 14 1 0 -3.779878 0.545989 -0.480444 15 6 0 -1.929429 -0.347101 -0.086646 16 1 0 -2.156055 -1.235504 -0.651716 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3976716 1.4227127 1.3779568 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 213.3002049239 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) = -231.692601587 A.U. after 9 cycles Convg = 0.3487D-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 -0.000027318 -0.000060916 0.000008612 2 1 0.000004851 0.000062370 -0.000025889 3 1 0.000062340 -0.000026229 0.000020774 4 6 0.000067221 0.000168790 0.000006681 5 1 -0.000007911 -0.000038038 -0.000020756 6 1 -0.000012925 -0.000018662 -0.000000917 7 6 -0.000021934 -0.000001959 -0.000009945 8 1 -0.000000682 -0.000001566 0.000002379 9 1 0.000004537 0.000001779 0.000004802 10 6 0.000019286 -0.000036164 0.000000128 11 1 0.000004579 0.000010955 0.000004686 12 6 0.000026470 0.000073750 0.000297982 13 1 -0.000005999 -0.000035365 -0.000028056 14 1 -0.000016135 -0.000114867 -0.000039257 15 6 -0.000095737 -0.000076216 -0.000339276 16 1 -0.000000645 0.000092338 0.000118052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339276 RMS 0.000081223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179044 RMS 0.000041254 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 8.75D-01 RLast= 3.14D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00238 0.00642 0.01715 0.02176 Eigenvalues --- 0.03198 0.03199 0.03384 0.04210 0.04261 Eigenvalues --- 0.04809 0.05375 0.05448 0.08838 0.09062 Eigenvalues --- 0.12660 0.13009 0.15671 0.15870 0.15999 Eigenvalues --- 0.16000 0.16001 0.16281 0.19318 0.21796 Eigenvalues --- 0.22022 0.22229 0.26742 0.28483 0.31473 Eigenvalues --- 0.35298 0.35357 0.35411 0.35458 0.36368 Eigenvalues --- 0.36649 0.36807 0.37160 0.37230 0.37442 Eigenvalues --- 0.61878 0.629021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42895037D-06. Quartic linear search produced a step of -0.10918. Iteration 1 RMS(Cart)= 0.00090770 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 -0.00003 -0.00001 -0.00009 -0.00010 2.05386 R2 2.04758 0.00006 0.00003 0.00010 0.00013 2.04771 R3 2.93423 -0.00009 0.00008 -0.00039 -0.00031 2.93391 R4 2.85125 -0.00002 -0.00008 0.00007 -0.00001 2.85123 R5 2.04769 0.00002 0.00000 0.00004 0.00004 2.04773 R6 2.05383 0.00001 -0.00001 0.00004 0.00004 2.05387 R7 2.85114 0.00003 -0.00002 0.00011 0.00008 2.85122 R8 2.02839 0.00000 0.00000 0.00000 0.00000 2.02840 R9 2.03069 0.00000 0.00000 0.00000 0.00000 2.03069 R10 2.48711 -0.00001 0.00001 -0.00002 -0.00002 2.48710 R11 2.03528 0.00000 -0.00001 0.00002 0.00001 2.03530 R12 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R13 2.02857 -0.00007 -0.00004 -0.00011 -0.00015 2.02842 R14 2.48731 -0.00018 0.00008 -0.00057 -0.00049 2.48682 R15 2.03523 0.00004 0.00001 0.00006 0.00006 2.03530 A1 1.87963 -0.00001 -0.00003 -0.00006 -0.00009 1.87955 A2 1.89805 0.00006 0.00010 0.00014 0.00024 1.89829 A3 1.91377 -0.00005 -0.00013 -0.00028 -0.00040 1.91337 A4 1.90224 -0.00002 -0.00004 0.00005 0.00001 1.90225 A5 1.92512 0.00004 0.00013 0.00009 0.00022 1.92534 A6 1.94369 -0.00002 -0.00003 0.00005 0.00002 1.94371 A7 1.90193 0.00004 0.00005 0.00023 0.00028 1.90221 A8 1.89830 0.00000 -0.00006 0.00010 0.00004 1.89834 A9 1.94357 0.00001 -0.00001 0.00007 0.00006 1.94363 A10 1.87959 -0.00001 0.00001 -0.00005 -0.00004 1.87955 A11 1.92558 -0.00003 -0.00002 -0.00010 -0.00012 1.92546 A12 1.91353 -0.00001 0.00003 -0.00025 -0.00022 1.91331 A13 2.03034 0.00000 0.00000 0.00001 0.00000 2.03035 A14 2.12693 0.00000 0.00001 -0.00004 -0.00003 2.12690 A15 2.12592 0.00000 -0.00001 0.00003 0.00002 2.12594 A16 2.17736 0.00000 0.00001 0.00000 0.00000 2.17737 A17 2.01660 -0.00001 0.00000 -0.00004 -0.00004 2.01656 A18 2.08909 0.00001 0.00000 0.00004 0.00004 2.08912 A19 2.03015 0.00003 -0.00001 0.00022 0.00021 2.03036 A20 2.12599 0.00000 0.00014 -0.00025 -0.00012 2.12587 A21 2.12703 -0.00003 -0.00012 0.00005 -0.00008 2.12695 A22 2.17779 -0.00009 -0.00009 -0.00038 -0.00046 2.17733 A23 2.01623 0.00007 0.00012 0.00025 0.00037 2.01660 A24 2.08897 0.00003 -0.00001 0.00016 0.00015 2.08913 D1 -3.10518 -0.00001 0.00003 -0.00025 -0.00022 -3.10540 D2 1.13348 -0.00002 0.00003 -0.00038 -0.00035 1.13313 D3 -0.97710 -0.00001 0.00004 -0.00018 -0.00014 -0.97725 D4 -1.06057 0.00000 0.00003 -0.00022 -0.00019 -1.06075 D5 -3.10510 -0.00002 0.00003 -0.00034 -0.00031 -3.10541 D6 1.06750 0.00000 0.00003 -0.00014 -0.00011 1.06739 D7 1.06721 0.00003 0.00015 -0.00004 0.00011 1.06732 D8 -0.97732 0.00001 0.00014 -0.00016 -0.00002 -0.97734 D9 -3.08790 0.00002 0.00015 0.00004 0.00019 -3.08771 D10 2.17330 -0.00005 -0.00025 -0.00020 -0.00045 2.17285 D11 -0.98970 0.00003 0.00148 0.00200 0.00348 -0.98622 D12 0.10615 -0.00003 -0.00022 -0.00001 -0.00023 0.10592 D13 -3.05685 0.00005 0.00152 0.00218 0.00370 -3.05315 D14 -2.00832 -0.00003 -0.00024 -0.00017 -0.00040 -2.00872 D15 1.11187 0.00005 0.00150 0.00203 0.00352 1.11540 D16 -2.00558 -0.00002 0.00007 -0.00125 -0.00118 -2.00676 D17 1.11767 -0.00002 0.00008 -0.00111 -0.00103 1.11664 D18 0.10874 0.00001 0.00011 -0.00098 -0.00087 0.10786 D19 -3.05120 0.00002 0.00012 -0.00084 -0.00072 -3.05192 D20 2.17597 -0.00002 0.00013 -0.00126 -0.00113 2.17484 D21 -0.98397 -0.00001 0.00014 -0.00112 -0.00098 -0.98495 D22 3.12614 0.00000 0.00000 0.00011 0.00012 3.12626 D23 0.00361 0.00000 -0.00001 -0.00003 -0.00004 0.00356 D24 -0.01852 0.00001 0.00002 0.00019 0.00020 -0.01832 D25 -3.14105 0.00000 0.00000 0.00005 0.00004 -3.14101 D26 -0.02054 0.00008 0.00124 0.00171 0.00295 -0.01759 D27 -3.13990 0.00000 -0.00056 -0.00057 -0.00113 -3.14103 D28 3.12665 -0.00004 0.00165 -0.00237 -0.00072 3.12593 D29 0.00729 -0.00012 -0.00016 -0.00465 -0.00480 0.00249 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003713 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-8.662301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042491 -0.018955 0.004814 2 1 0 -0.092026 -0.040576 1.083096 3 1 0 1.107552 -0.030713 -0.194444 4 6 0 -0.599559 -1.294600 -0.604239 5 1 0 -0.435434 -1.294933 -1.675349 6 1 0 -1.672568 -1.261127 -0.434542 7 6 0 0.683226 -3.445468 -0.633247 8 1 0 1.079963 -4.314114 -0.143147 9 1 0 0.895961 -3.351253 -1.682352 10 6 0 -0.027577 -2.546500 0.013879 11 1 0 -0.219870 -2.674606 1.065835 12 6 0 0.050447 2.120162 -1.297488 13 1 0 1.091333 2.014030 -1.542506 14 1 0 -0.444072 2.989664 -1.686830 15 6 0 -0.582059 1.233535 -0.558841 16 1 0 -1.626125 1.373356 -0.334399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086855 0.000000 3 H 1.083603 1.752482 0.000000 4 C 1.552561 2.162698 2.163231 0.000000 5 H 2.163211 3.049649 2.484378 1.083612 0.000000 6 H 2.162742 2.508203 3.049693 1.086860 1.752496 7 C 3.543819 3.891033 3.468883 2.504518 2.638593 8 H 4.421158 4.597865 4.283798 3.485810 3.709384 9 H 3.831338 4.425427 3.644808 2.762016 2.449717 10 C 2.528532 2.725259 2.767870 1.508803 2.141555 11 H 2.871773 2.637187 3.215668 2.199483 3.076370 12 C 2.504371 3.218116 2.638264 3.544531 3.470119 13 H 2.761756 3.537730 2.449185 3.832296 3.646629 14 H 3.485712 4.120532 3.709100 4.421662 4.284621 15 C 1.508808 2.135287 2.141469 2.528603 2.767894 16 H 2.199517 2.522291 3.076358 2.871348 3.214912 6 7 8 9 10 6 H 0.000000 7 C 3.218787 0.000000 8 H 4.120930 1.073380 0.000000 9 H 3.538784 1.074594 1.824859 0.000000 10 C 2.135242 1.316114 2.091833 2.092307 0.000000 11 H 2.521781 2.072845 2.416442 3.042278 1.077032 12 C 3.891860 5.640732 6.617576 5.549720 4.848041 13 H 4.426442 5.549723 6.481030 5.370660 4.946992 14 H 4.598549 6.617534 7.619108 6.480967 5.806461 15 C 2.725436 4.847633 5.806163 4.946423 3.863175 16 H 2.636795 5.351959 6.301334 5.522665 4.247578 11 12 13 14 15 11 H 0.000000 12 C 5.352398 0.000000 13 H 5.523224 1.074588 0.000000 14 H 6.301696 1.073392 1.824872 0.000000 15 C 4.247860 1.315967 2.092130 2.091742 0.000000 16 H 4.508237 2.072717 3.042131 2.416354 1.077032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557846 -0.308208 0.539880 2 1 0 -0.425136 -1.175453 1.181386 3 1 0 -0.450852 0.576659 1.156126 4 6 0 0.558040 -0.310064 -0.539583 5 1 0 0.451137 0.572800 -1.158725 6 1 0 0.425267 -1.179397 -1.178250 7 6 0 2.820200 0.618246 0.002159 8 1 0 3.779077 0.548583 0.479493 9 1 0 2.627993 1.518560 -0.552137 10 6 0 1.929665 -0.347024 0.087926 11 1 0 2.157930 -1.234925 0.653192 12 6 0 -2.820529 0.617812 -0.002913 13 1 0 -2.628463 1.519289 0.549525 14 1 0 -3.779344 0.547067 -0.480240 15 6 0 -1.929530 -0.346943 -0.087402 16 1 0 -2.157608 -1.236093 -0.650776 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4026231 1.4227056 1.3779704 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 213.3072737448 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) = -231.692602243 A.U. after 8 cycles Convg = 0.2631D-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 -0.000038591 -0.000057220 -0.000019351 2 1 0.000005407 0.000015036 0.000012455 3 1 0.000008407 0.000000764 0.000005702 4 6 0.000020859 0.000055636 0.000020680 5 1 -0.000002577 -0.000013077 -0.000002214 6 1 -0.000007161 -0.000006002 -0.000009089 7 6 -0.000007520 -0.000007245 -0.000002006 8 1 -0.000000388 -0.000003731 -0.000000482 9 1 0.000001896 0.000001379 0.000003570 10 6 0.000007660 -0.000018543 -0.000007289 11 1 0.000006197 0.000007539 0.000000787 12 6 0.000067341 0.000087155 -0.000187123 13 1 0.000007112 0.000017436 0.000004185 14 1 0.000016206 0.000018265 0.000036032 15 6 -0.000075146 -0.000070776 0.000165298 16 1 -0.000009701 -0.000026616 -0.000021155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187123 RMS 0.000045484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208805 RMS 0.000027533 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 7.57D-01 RLast= 8.94D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00239 0.00609 0.01715 0.02386 Eigenvalues --- 0.03193 0.03198 0.03603 0.04201 0.04259 Eigenvalues --- 0.05256 0.05349 0.05448 0.08574 0.09038 Eigenvalues --- 0.12648 0.12860 0.15678 0.15829 0.15999 Eigenvalues --- 0.16000 0.16001 0.16242 0.19193 0.21738 Eigenvalues --- 0.22017 0.22185 0.26191 0.28493 0.31431 Eigenvalues --- 0.35277 0.35352 0.35372 0.35424 0.36368 Eigenvalues --- 0.36649 0.36807 0.37155 0.37229 0.37324 Eigenvalues --- 0.62899 0.676301000.000001000.000001000.00000 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=-1.10945018D-07. Quartic linear search produced a step of -0.19568. Iteration 1 RMS(Cart)= 0.00064080 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 0.00001 0.00002 0.00001 0.00003 2.05389 R2 2.04771 0.00001 -0.00003 0.00005 0.00003 2.04774 R3 2.93391 -0.00002 0.00006 -0.00017 -0.00011 2.93380 R4 2.85123 0.00002 0.00000 0.00005 0.00006 2.85129 R5 2.04773 0.00000 -0.00001 0.00002 0.00001 2.04774 R6 2.05387 0.00001 -0.00001 0.00002 0.00002 2.05388 R7 2.85122 0.00002 -0.00002 0.00007 0.00005 2.85128 R8 2.02840 0.00000 0.00000 0.00001 0.00001 2.02840 R9 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R10 2.48710 0.00000 0.00000 0.00000 0.00000 2.48710 R11 2.03530 0.00000 0.00000 0.00000 0.00000 2.03529 R12 2.03068 0.00000 0.00000 0.00001 0.00001 2.03069 R13 2.02842 -0.00001 0.00003 -0.00005 -0.00002 2.02839 R14 2.48682 0.00021 0.00010 0.00020 0.00029 2.48711 R15 2.03530 0.00000 -0.00001 0.00002 0.00001 2.03531 A1 1.87955 0.00000 0.00002 -0.00011 -0.00009 1.87945 A2 1.89829 0.00001 -0.00005 0.00014 0.00010 1.89838 A3 1.91337 -0.00001 0.00008 -0.00026 -0.00018 1.91319 A4 1.90225 0.00000 0.00000 0.00006 0.00005 1.90230 A5 1.92534 0.00000 -0.00004 0.00008 0.00004 1.92538 A6 1.94371 0.00001 0.00000 0.00008 0.00008 1.94378 A7 1.90221 0.00001 -0.00005 0.00020 0.00015 1.90236 A8 1.89834 0.00000 -0.00001 0.00002 0.00001 1.89835 A9 1.94363 0.00001 -0.00001 0.00008 0.00007 1.94370 A10 1.87955 0.00000 0.00001 -0.00009 -0.00008 1.87947 A11 1.92546 -0.00001 0.00002 -0.00012 -0.00010 1.92536 A12 1.91331 0.00000 0.00004 -0.00010 -0.00005 1.91325 A13 2.03035 0.00000 0.00000 0.00000 0.00000 2.03034 A14 2.12690 0.00000 0.00001 0.00000 0.00001 2.12691 A15 2.12594 0.00000 0.00000 0.00000 0.00000 2.12593 A16 2.17737 0.00001 0.00000 0.00004 0.00004 2.17741 A17 2.01656 -0.00001 0.00001 -0.00005 -0.00004 2.01652 A18 2.08912 0.00000 -0.00001 0.00001 0.00000 2.08912 A19 2.03036 -0.00001 -0.00004 0.00002 -0.00002 2.03034 A20 2.12587 0.00001 0.00002 0.00004 0.00006 2.12593 A21 2.12695 0.00000 0.00002 -0.00006 -0.00004 2.12691 A22 2.17733 0.00002 0.00009 -0.00003 0.00006 2.17739 A23 2.01660 -0.00002 -0.00007 -0.00001 -0.00008 2.01652 A24 2.08913 0.00000 -0.00003 0.00004 0.00002 2.08914 D1 -3.10540 0.00000 0.00004 -0.00001 0.00004 -3.10536 D2 1.13313 0.00000 0.00007 -0.00003 0.00004 1.13317 D3 -0.97725 0.00000 0.00003 0.00003 0.00006 -0.97719 D4 -1.06075 0.00000 0.00004 -0.00003 0.00001 -1.06074 D5 -3.10541 0.00000 0.00006 -0.00005 0.00002 -3.10540 D6 1.06739 0.00000 0.00002 0.00001 0.00003 1.06742 D7 1.06732 0.00000 -0.00002 0.00017 0.00014 1.06746 D8 -0.97734 0.00000 0.00000 0.00015 0.00015 -0.97719 D9 -3.08771 0.00000 -0.00004 0.00020 0.00016 -3.08755 D10 2.17285 0.00000 0.00009 -0.00064 -0.00055 2.17230 D11 -0.98622 -0.00001 -0.00068 -0.00033 -0.00102 -0.98723 D12 0.10592 0.00001 0.00004 -0.00040 -0.00035 0.10557 D13 -3.05315 0.00000 -0.00072 -0.00009 -0.00082 -3.05397 D14 -2.00872 0.00001 0.00008 -0.00058 -0.00050 -2.00922 D15 1.11540 -0.00001 -0.00069 -0.00027 -0.00096 1.11443 D16 -2.00676 -0.00001 0.00023 -0.00103 -0.00080 -2.00756 D17 1.11664 -0.00001 0.00020 -0.00094 -0.00074 1.11591 D18 0.10786 0.00000 0.00017 -0.00080 -0.00063 0.10723 D19 -3.05192 0.00000 0.00014 -0.00071 -0.00057 -3.05249 D20 2.17484 -0.00001 0.00022 -0.00105 -0.00082 2.17401 D21 -0.98495 -0.00001 0.00019 -0.00095 -0.00076 -0.98571 D22 3.12626 0.00000 -0.00002 0.00010 0.00008 3.12634 D23 0.00356 0.00000 0.00001 0.00000 0.00001 0.00358 D24 -0.01832 0.00000 -0.00004 0.00015 0.00011 -0.01821 D25 -3.14101 0.00000 -0.00001 0.00005 0.00004 -3.14097 D26 -0.01759 -0.00002 -0.00058 0.00017 -0.00040 -0.01799 D27 -3.14103 -0.00001 0.00022 -0.00014 0.00008 -3.14095 D28 3.12593 0.00003 0.00014 0.00041 0.00055 3.12649 D29 0.00249 0.00004 0.00094 0.00010 0.00104 0.00353 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-9.676609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042570 -0.018921 0.004601 2 1 0 -0.091923 -0.040343 1.082907 3 1 0 1.107660 -0.030542 -0.194583 4 6 0 -0.599297 -1.294659 -0.604300 5 1 0 -0.435193 -1.295252 -1.675419 6 1 0 -1.672329 -1.261281 -0.434675 7 6 0 0.682877 -3.445955 -0.633170 8 1 0 1.079585 -4.314550 -0.142948 9 1 0 0.895119 -3.352195 -1.682411 10 6 0 -0.027294 -2.546503 0.013981 11 1 0 -0.219074 -2.674136 1.066086 12 6 0 0.050364 2.120617 -1.297398 13 1 0 1.091455 2.015128 -1.541841 14 1 0 -0.444232 2.990268 -1.686277 15 6 0 -0.582153 1.233523 -0.559046 16 1 0 -1.626452 1.372703 -0.335268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086872 0.000000 3 H 1.083617 1.752448 0.000000 4 C 1.552501 2.162731 2.163229 0.000000 5 H 2.163272 3.049753 2.484504 1.083617 0.000000 6 H 2.162707 2.508272 3.049705 1.086869 1.752457 7 C 3.544194 3.891455 3.469559 2.504572 2.638538 8 H 4.421494 4.598261 4.284411 3.485863 3.709337 9 H 3.831915 4.426014 3.645845 2.762076 2.449652 10 C 2.528565 2.725366 2.767974 1.508832 2.141514 11 H 2.871476 2.636913 3.215291 2.199481 3.076341 12 C 2.504573 3.218050 2.638477 3.544933 3.470854 13 H 2.762064 3.537605 2.449517 3.833056 3.647892 14 H 3.485866 4.120329 3.709288 4.422139 4.285544 15 C 1.508837 2.135198 2.141532 2.528644 2.768138 16 H 2.199491 2.522440 3.076403 2.870931 3.214512 6 7 8 9 10 6 H 0.000000 7 C 3.218570 0.000000 8 H 4.120751 1.073384 0.000000 9 H 3.538440 1.074591 1.824856 0.000000 10 C 2.135235 1.316115 2.091841 2.092303 0.000000 11 H 2.521982 2.072846 2.416452 3.042274 1.077031 12 C 3.892197 5.641631 6.618416 5.550993 4.848480 13 H 4.427096 5.551221 6.482428 5.372753 4.947794 14 H 4.598957 6.618487 7.619990 6.482339 5.806940 15 C 2.725436 4.848021 5.806516 4.947028 3.863266 16 H 2.636259 5.351749 6.301149 5.522480 4.247289 11 12 13 14 15 11 H 0.000000 12 C 5.352412 0.000000 13 H 5.523402 1.074594 0.000000 14 H 6.301719 1.073380 1.824855 0.000000 15 C 4.247667 1.316123 2.092309 2.091848 0.000000 16 H 4.507928 2.072868 3.042294 2.416482 1.077037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557910 -0.308091 0.539758 2 1 0 -0.425393 -1.175405 1.181239 3 1 0 -0.451067 0.576677 1.156196 4 6 0 0.558132 -0.309794 -0.539459 5 1 0 0.451484 0.573128 -1.158572 6 1 0 0.425470 -1.179024 -1.178305 7 6 0 2.820635 0.617970 0.002030 8 1 0 3.779462 0.548162 0.479450 9 1 0 2.628806 1.518099 -0.552689 10 6 0 1.929708 -0.346904 0.088214 11 1 0 2.157581 -1.234616 0.653933 12 6 0 -2.820993 0.617619 -0.002828 13 1 0 -2.629498 1.518767 0.550357 14 1 0 -3.779896 0.546526 -0.479898 15 6 0 -1.929551 -0.346906 -0.087685 16 1 0 -2.157074 -1.235679 -0.651887 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4076109 1.4223807 1.3777363 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 213.2997859799 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) = -231.692602351 A.U. after 8 cycles Convg = 0.2775D-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 -0.000011610 -0.000014682 -0.000006988 2 1 0.000000124 -0.000002547 0.000004289 3 1 -0.000001248 0.000004668 -0.000000263 4 6 0.000004965 0.000016879 0.000010922 5 1 0.000003591 0.000003087 0.000001078 6 1 -0.000004392 -0.000005238 -0.000003418 7 6 -0.000006698 -0.000001309 -0.000000983 8 1 -0.000002396 -0.000001078 -0.000000447 9 1 0.000001957 0.000000786 0.000000432 10 6 0.000005004 -0.000006738 -0.000000658 11 1 0.000004684 0.000004150 0.000002025 12 6 -0.000005081 -0.000010525 0.000003196 13 1 -0.000003439 -0.000000197 -0.000000691 14 1 -0.000000888 0.000004105 0.000003082 15 6 0.000013057 0.000011442 -0.000008163 16 1 0.000002372 -0.000002802 -0.000003415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016879 RMS 0.000005971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014943 RMS 0.000003593 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.12D+00 RLast= 2.89D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00233 0.00477 0.01710 0.02399 Eigenvalues --- 0.03173 0.03199 0.03535 0.04210 0.04279 Eigenvalues --- 0.05286 0.05358 0.05437 0.08443 0.09035 Eigenvalues --- 0.12636 0.13239 0.15626 0.15809 0.15988 Eigenvalues --- 0.16000 0.16002 0.16263 0.19224 0.21727 Eigenvalues --- 0.21863 0.22109 0.25678 0.28506 0.31383 Eigenvalues --- 0.35237 0.35339 0.35405 0.35439 0.36368 Eigenvalues --- 0.36650 0.36808 0.37162 0.37234 0.37440 Eigenvalues --- 0.62893 0.742931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.24520245D-08. Quartic linear search produced a step of 0.13081. Iteration 1 RMS(Cart)= 0.00047002 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 0.00000 0.00000 0.00002 0.00002 2.05391 R2 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R3 2.93380 -0.00001 -0.00001 -0.00010 -0.00011 2.93369 R4 2.85129 0.00000 0.00001 0.00001 0.00002 2.85131 R5 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R6 2.05388 0.00000 0.00000 0.00002 0.00002 2.05390 R7 2.85128 0.00000 0.00001 0.00002 0.00003 2.85131 R8 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R9 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R10 2.48710 0.00000 0.00000 -0.00001 -0.00001 2.48709 R11 2.03529 0.00000 0.00000 0.00000 0.00000 2.03530 R12 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.48711 -0.00001 0.00004 -0.00004 0.00000 2.48711 R15 2.03531 0.00000 0.00000 -0.00001 -0.00001 2.03530 A1 1.87945 0.00000 -0.00001 -0.00001 -0.00003 1.87943 A2 1.89838 0.00000 0.00001 -0.00001 0.00000 1.89839 A3 1.91319 0.00000 -0.00002 0.00000 -0.00002 1.91317 A4 1.90230 0.00000 0.00001 0.00004 0.00005 1.90235 A5 1.92538 0.00000 0.00000 -0.00006 -0.00005 1.92533 A6 1.94378 0.00000 0.00001 0.00003 0.00004 1.94383 A7 1.90236 0.00000 0.00002 -0.00001 0.00001 1.90237 A8 1.89835 0.00000 0.00000 0.00004 0.00004 1.89840 A9 1.94370 0.00001 0.00001 0.00004 0.00005 1.94375 A10 1.87947 0.00000 -0.00001 -0.00002 -0.00003 1.87944 A11 1.92536 0.00000 -0.00001 -0.00002 -0.00003 1.92533 A12 1.91325 0.00000 -0.00001 -0.00004 -0.00005 1.91321 A13 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A14 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A15 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A16 2.17741 0.00000 0.00001 0.00001 0.00001 2.17742 A17 2.01652 0.00000 -0.00001 -0.00001 -0.00002 2.01650 A18 2.08912 0.00000 0.00000 0.00001 0.00001 2.08913 A19 2.03034 0.00000 0.00000 0.00002 0.00002 2.03036 A20 2.12593 0.00000 0.00001 -0.00001 0.00000 2.12593 A21 2.12691 0.00000 -0.00001 -0.00001 -0.00002 2.12689 A22 2.17739 0.00001 0.00001 0.00004 0.00005 2.17744 A23 2.01652 0.00000 -0.00001 -0.00002 -0.00004 2.01648 A24 2.08914 0.00000 0.00000 -0.00001 -0.00001 2.08913 D1 -3.10536 0.00000 0.00000 -0.00005 -0.00004 -3.10540 D2 1.13317 0.00000 0.00001 -0.00004 -0.00004 1.13313 D3 -0.97719 0.00000 0.00001 -0.00005 -0.00004 -0.97723 D4 -1.06074 0.00000 0.00000 -0.00005 -0.00005 -1.06079 D5 -3.10540 0.00000 0.00000 -0.00004 -0.00004 -3.10544 D6 1.06742 0.00000 0.00000 -0.00004 -0.00004 1.06738 D7 1.06746 0.00000 0.00002 -0.00007 -0.00005 1.06742 D8 -0.97719 0.00000 0.00002 -0.00006 -0.00004 -0.97723 D9 -3.08755 0.00000 0.00002 -0.00006 -0.00004 -3.08759 D10 2.17230 0.00000 -0.00007 -0.00023 -0.00031 2.17200 D11 -0.98723 0.00000 -0.00013 -0.00017 -0.00031 -0.98754 D12 0.10557 0.00000 -0.00005 -0.00018 -0.00023 0.10534 D13 -3.05397 0.00000 -0.00011 -0.00012 -0.00023 -3.05420 D14 -2.00922 0.00000 -0.00006 -0.00022 -0.00029 -2.00950 D15 1.11443 0.00000 -0.00013 -0.00016 -0.00029 1.11415 D16 -2.00756 0.00000 -0.00010 -0.00078 -0.00089 -2.00844 D17 1.11591 0.00000 -0.00010 -0.00068 -0.00078 1.11513 D18 0.10723 0.00000 -0.00008 -0.00077 -0.00085 0.10638 D19 -3.05249 0.00000 -0.00007 -0.00067 -0.00075 -3.05324 D20 2.17401 -0.00001 -0.00011 -0.00083 -0.00094 2.17307 D21 -0.98571 0.00000 -0.00010 -0.00073 -0.00083 -0.98654 D22 3.12634 0.00000 0.00001 0.00014 0.00015 3.12649 D23 0.00358 0.00000 0.00000 0.00004 0.00004 0.00362 D24 -0.01821 0.00000 0.00001 0.00013 0.00014 -0.01807 D25 -3.14097 0.00000 0.00001 0.00002 0.00003 -3.14094 D26 -0.01799 0.00000 -0.00005 0.00012 0.00007 -0.01793 D27 -3.14095 0.00000 0.00001 0.00006 0.00007 -3.14089 D28 3.12649 0.00000 0.00007 0.00008 0.00015 3.12664 D29 0.00353 0.00000 0.00014 0.00001 0.00015 0.00368 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.269169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5525 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0746 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3161 -DE/DX = 0.0 ! ! R11 R(10,11) 1.077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3161 -DE/DX = 0.0 ! ! R15 R(15,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6848 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7693 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6179 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9938 -DE/DX = 0.0 ! ! A5 A(3,1,15) 110.3161 -DE/DX = 0.0 ! ! A6 A(4,1,15) 111.3706 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.9972 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7677 -DE/DX = 0.0 ! ! A9 A(1,4,10) 111.3657 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6858 -DE/DX = 0.0 ! ! A11 A(5,4,10) 110.315 -DE/DX = 0.0 ! ! A12 A(6,4,10) 109.6214 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.33 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.8628 -DE/DX = 0.0 ! ! A15 A(9,7,10) 121.807 -DE/DX = 0.0 ! ! A16 A(4,10,7) 124.7562 -DE/DX = 0.0 ! ! A17 A(4,10,11) 115.5378 -DE/DX = 0.0 ! ! A18 A(7,10,11) 119.698 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3299 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.8068 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8631 -DE/DX = 0.0 ! ! A22 A(1,15,12) 124.7553 -DE/DX = 0.0 ! ! A23 A(1,15,16) 115.5379 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.699 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.9241 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.9259 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -55.989 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.7762 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.9262 -DE/DX = 0.0 ! ! D6 D(3,1,4,10) 61.1589 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 61.1612 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -55.9888 -DE/DX = 0.0 ! ! D9 D(15,1,4,10) -176.9037 -DE/DX = 0.0 ! ! D10 D(2,1,15,12) 124.4637 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -56.5641 -DE/DX = 0.0 ! ! D12 D(3,1,15,12) 6.0485 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -174.9794 -DE/DX = 0.0 ! ! D14 D(4,1,15,12) -115.1198 -DE/DX = 0.0 ! ! D15 D(4,1,15,16) 63.8524 -DE/DX = 0.0 ! ! D16 D(1,4,10,7) -115.0245 -DE/DX = 0.0 ! ! D17 D(1,4,10,11) 63.9367 -DE/DX = 0.0 ! ! D18 D(5,4,10,7) 6.1439 -DE/DX = 0.0 ! ! D19 D(5,4,10,11) -174.8949 -DE/DX = 0.0 ! ! D20 D(6,4,10,7) 124.5619 -DE/DX = 0.0 ! ! D21 D(6,4,10,11) -56.4769 -DE/DX = 0.0 ! ! D22 D(8,7,10,4) 179.1259 -DE/DX = 0.0 ! ! D23 D(8,7,10,11) 0.205 -DE/DX = 0.0 ! ! D24 D(9,7,10,4) -1.0432 -DE/DX = 0.0 ! ! D25 D(9,7,10,11) -179.9642 -DE/DX = 0.0 ! ! D26 D(13,12,15,1) -1.031 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.9633 -DE/DX = 0.0 ! ! D28 D(14,12,15,1) 179.1345 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.2022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042570 -0.018921 0.004601 2 1 0 -0.091923 -0.040343 1.082907 3 1 0 1.107660 -0.030542 -0.194583 4 6 0 -0.599297 -1.294659 -0.604300 5 1 0 -0.435193 -1.295252 -1.675419 6 1 0 -1.672329 -1.261281 -0.434675 7 6 0 0.682877 -3.445955 -0.633170 8 1 0 1.079585 -4.314550 -0.142948 9 1 0 0.895119 -3.352195 -1.682411 10 6 0 -0.027294 -2.546503 0.013981 11 1 0 -0.219074 -2.674136 1.066086 12 6 0 0.050364 2.120617 -1.297398 13 1 0 1.091455 2.015128 -1.541841 14 1 0 -0.444232 2.990268 -1.686277 15 6 0 -0.582153 1.233523 -0.559046 16 1 0 -1.626452 1.372703 -0.335268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086872 0.000000 3 H 1.083617 1.752448 0.000000 4 C 1.552501 2.162731 2.163229 0.000000 5 H 2.163272 3.049753 2.484504 1.083617 0.000000 6 H 2.162707 2.508272 3.049705 1.086869 1.752457 7 C 3.544194 3.891455 3.469559 2.504572 2.638538 8 H 4.421494 4.598261 4.284411 3.485863 3.709337 9 H 3.831915 4.426014 3.645845 2.762076 2.449652 10 C 2.528565 2.725366 2.767974 1.508832 2.141514 11 H 2.871476 2.636913 3.215291 2.199481 3.076341 12 C 2.504573 3.218050 2.638477 3.544933 3.470854 13 H 2.762064 3.537605 2.449517 3.833056 3.647892 14 H 3.485866 4.120329 3.709288 4.422139 4.285544 15 C 1.508837 2.135198 2.141532 2.528644 2.768138 16 H 2.199491 2.522440 3.076403 2.870931 3.214512 6 7 8 9 10 6 H 0.000000 7 C 3.218570 0.000000 8 H 4.120751 1.073384 0.000000 9 H 3.538440 1.074591 1.824856 0.000000 10 C 2.135235 1.316115 2.091841 2.092303 0.000000 11 H 2.521982 2.072846 2.416452 3.042274 1.077031 12 C 3.892197 5.641631 6.618416 5.550993 4.848480 13 H 4.427096 5.551221 6.482428 5.372753 4.947794 14 H 4.598957 6.618487 7.619990 6.482339 5.806940 15 C 2.725436 4.848021 5.806516 4.947028 3.863266 16 H 2.636259 5.351749 6.301149 5.522480 4.247289 11 12 13 14 15 11 H 0.000000 12 C 5.352412 0.000000 13 H 5.523402 1.074594 0.000000 14 H 6.301719 1.073380 1.824855 0.000000 15 C 4.247667 1.316123 2.092309 2.091848 0.000000 16 H 4.507928 2.072868 3.042294 2.416482 1.077037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557910 -0.308091 0.539758 2 1 0 -0.425393 -1.175405 1.181239 3 1 0 -0.451067 0.576677 1.156196 4 6 0 0.558132 -0.309794 -0.539459 5 1 0 0.451484 0.573128 -1.158572 6 1 0 0.425470 -1.179024 -1.178305 7 6 0 2.820635 0.617970 0.002030 8 1 0 3.779462 0.548162 0.479450 9 1 0 2.628806 1.518099 -0.552689 10 6 0 1.929708 -0.346904 0.088214 11 1 0 2.157581 -1.234616 0.653933 12 6 0 -2.820993 0.617619 -0.002828 13 1 0 -2.629498 1.518767 0.550357 14 1 0 -3.779896 0.546526 -0.479898 15 6 0 -1.929551 -0.346906 -0.087685 16 1 0 -2.157074 -1.235679 -0.651887 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4076109 1.4223807 1.3777363 ********************************************************************** 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 -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75994 -0.75536 -0.66086 -0.63387 -0.60299 Alpha occ. eigenvalues -- -0.59553 -0.54872 -0.51611 -0.50738 -0.48282 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19670 0.27885 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30705 0.33672 0.35886 0.36287 0.36852 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43970 0.51377 0.52704 Alpha virt. eigenvalues -- 0.60492 0.60506 0.86226 0.89316 0.93986 Alpha virt. eigenvalues -- 0.94992 0.97510 0.99921 1.01457 1.02001 Alpha virt. eigenvalues -- 1.08626 1.10567 1.12085 1.12151 1.12703 Alpha virt. eigenvalues -- 1.16563 1.19380 1.28795 1.31659 1.34270 Alpha virt. eigenvalues -- 1.36627 1.38629 1.39102 1.41122 1.41344 Alpha virt. eigenvalues -- 1.45482 1.47132 1.62025 1.64193 1.73410 Alpha virt. eigenvalues -- 1.73434 1.79847 1.99833 2.14855 2.23400 Alpha virt. eigenvalues -- 2.53127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464858 0.385495 0.389214 0.233703 -0.042662 -0.050085 2 H 0.385495 0.512160 -0.022512 -0.050083 0.003074 -0.000964 3 H 0.389214 -0.022512 0.488028 -0.042668 -0.001120 0.003074 4 C 0.233703 -0.050083 -0.042668 5.464853 0.389217 0.385500 5 H -0.042662 0.003074 -0.001120 0.389217 0.488025 -0.022514 6 H -0.050085 -0.000964 0.003074 0.385500 -0.022514 0.512163 7 C 0.000813 0.000193 0.000848 -0.079787 0.001733 0.000974 8 H -0.000068 0.000000 -0.000009 0.002630 0.000057 -0.000062 9 H 0.000055 0.000004 0.000055 -0.001869 0.002199 0.000057 10 C -0.081883 0.000342 0.000413 0.272584 -0.047370 -0.048087 11 H -0.000064 0.001572 0.000190 -0.040289 0.002134 -0.000494 12 C -0.079771 0.000967 0.001735 0.000819 0.000843 0.000192 13 H -0.001869 0.000058 0.002199 0.000055 0.000055 0.000004 14 H 0.002631 -0.000062 0.000057 -0.000068 -0.000009 0.000000 15 C 0.272554 -0.048104 -0.047370 -0.081850 0.000414 0.000341 16 H -0.040291 -0.000488 0.002134 -0.000070 0.000191 0.001576 7 8 9 10 11 12 1 C 0.000813 -0.000068 0.000055 -0.081883 -0.000064 -0.079771 2 H 0.000193 0.000000 0.000004 0.000342 0.001572 0.000967 3 H 0.000848 -0.000009 0.000055 0.000413 0.000190 0.001735 4 C -0.079787 0.002630 -0.001869 0.272584 -0.040289 0.000819 5 H 0.001733 0.000057 0.002199 -0.047370 0.002134 0.000843 6 H 0.000974 -0.000062 0.000057 -0.048087 -0.000494 0.000192 7 C 5.194394 0.396082 0.399770 0.545257 -0.040753 0.000000 8 H 0.396082 0.466456 -0.021614 -0.051322 -0.002133 0.000000 9 H 0.399770 -0.021614 0.468206 -0.054735 0.002314 0.000000 10 C 0.545257 -0.051322 -0.054735 5.269534 0.397892 -0.000035 11 H -0.040753 -0.002133 0.002314 0.397892 0.460063 0.000000 12 C 0.000000 0.000000 0.000000 -0.000035 0.000000 5.194368 13 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.399770 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.396080 15 C -0.000035 0.000001 -0.000002 0.004571 -0.000063 0.545280 16 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.040747 13 14 15 16 1 C -0.001869 0.002631 0.272554 -0.040291 2 H 0.000058 -0.000062 -0.048104 -0.000488 3 H 0.002199 0.000057 -0.047370 0.002134 4 C 0.000055 -0.000068 -0.081850 -0.000070 5 H 0.000055 -0.000009 0.000414 0.000191 6 H 0.000004 0.000000 0.000341 0.001576 7 C 0.000000 0.000000 -0.000035 0.000000 8 H 0.000000 0.000000 0.000001 0.000000 9 H 0.000000 0.000000 -0.000002 0.000000 10 C -0.000002 0.000001 0.004571 -0.000063 11 H 0.000000 0.000000 -0.000063 0.000002 12 C 0.399770 0.396080 0.545280 -0.040747 13 H 0.468206 -0.021614 -0.054733 0.002313 14 H -0.021614 0.466461 -0.051323 -0.002132 15 C -0.054733 -0.051323 5.269525 0.397885 16 H 0.002313 -0.002132 0.397885 0.460067 Mulliken atomic charges: 1 1 C -0.452629 2 H 0.218351 3 H 0.225733 4 C -0.452675 5 H 0.225735 6 H 0.218326 7 C -0.419487 8 H 0.209981 9 H 0.205561 10 C -0.207096 11 H 0.219629 12 C -0.419501 13 H 0.205561 14 H 0.209979 15 C -0.207090 16 H 0.219623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008545 2 H 0.000000 3 H 0.000000 4 C -0.008614 5 H 0.000000 6 H 0.000000 7 C -0.003945 8 H 0.000000 9 H 0.000000 10 C 0.012533 11 H 0.000000 12 C -0.003961 13 H 0.000000 14 H 0.000000 15 C 0.012533 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.8233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2022 Z= 0.0003 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1944 YY= -37.1256 ZZ= -40.7090 XY= 0.0019 XZ= 1.8719 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1847 YY= 1.8841 ZZ= -1.6993 XY= 0.0019 XZ= 1.8719 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.0801 ZZZ= 0.0016 XYY= -0.0065 XXY= 4.7976 XXZ= 0.0010 XZZ= 0.0099 YZZ= -0.7235 YYZ= -0.0009 XYZ= -5.0119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.0908 YYYY= -120.7029 ZZZZ= -94.9117 XXXY= 0.0401 XXXZ= 41.6044 YYYX= -0.0056 YYYZ= 0.0034 ZZZX= 1.2363 ZZZY= -0.0160 XXYY= -185.1938 XXZZ= -198.6875 YYZZ= -33.6642 XXYZ= -0.0088 YYXZ= -1.9320 ZZXY= 0.0051 N-N= 2.132997859799D+02 E-N=-9.647802531585D+02 KE= 2.312828125983D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 H,7,B8,4,A7,1,D6,0 C,7,B9,4,A8,1,D7,0 H,10,B10,7,A9,4,D8,0 C,1,B11,4,A10,10,D9,0 H,12,B12,1,A11,4,D10,0 H,12,B13,1,A12,4,D11,0 C,12,B14,1,A13,4,D12,0 H,15,B15,12,A14,1,D13,0 Variables: B1=1.08687248 B2=1.08361704 B3=1.55250145 B4=1.08361707 B5=1.08686872 B6=2.50457164 B7=1.07338371 B8=1.07459062 B9=1.31611525 B10=1.07703111 B11=2.50457263 B12=1.07459356 B13=1.07338011 B14=1.31612254 B15=1.07703711 A1=107.68481439 A2=108.76929817 A3=108.99715055 A4=108.76766171 A5=119.91340742 A6=151.52325647 A7=92.14465233 A8=29.66636862 A9=119.69798019 A10=119.95794682 A11=92.14386897 A12=151.52414455 A13=29.66683201 A14=119.69900548 D1=117.97917137 D2=-177.92405687 D3=64.9259054 D4=-82.81796717 D5=75.23528048 D6=-104.09477565 D7=76.79237308 D8=-178.92095664 D9=156.27642044 D10=-104.1729135 D11=75.16196301 D12=76.70387252 D13=-178.93229232 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|10-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.0425695713,-0.0189205 861,0.0046009769|H,-0.0919230102,-0.0403431434,1.0829073336|H,1.107659 5851,-0.030542172,-0.1945825691|C,-0.5992973514,-1.2946585333,-0.60429 99271|H,-0.4351931763,-1.2952523953,-1.6754186973|H,-1.6723290272,-1.2 612813934,-0.4346750256|C,0.6828765941,-3.4459547954,-0.6331697358|H,1 .0795852492,-4.3145501668,-0.1429484476|H,0.8951191366,-3.352195171,-1 .6824109989|C,-0.0272941616,-2.5465031602,0.0139806322|H,-0.219073822, -2.674135526,1.0660864002|C,0.050364175,2.1206171775,-1.2973980432|H,1 .0914554475,2.0151283329,-1.5418410378|H,-0.4442320242,2.9902679614,-1 .6862771789|C,-0.58215289,1.2335227159,-0.5590457356|H,-1.6264522456,1 .3727034082,-0.3352678716||Version=IA32W-G03RevE.01|State=1-A|HF=-231. 6926024|RMSD=2.775e-009|RMSF=5.971e-006|Thermal=0.|Dipole=-0.0553217,0 .0005147,0.0571871|PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 13:28:19 2011.