Entering Link 1 = C:\G03W\l1.exe PID= 2840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\pl1208\Desktop\Gauche 2\gauche 2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Gauche_2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.91589 -3.07977 1.54115 H -3.57593 -3.44987 0.78466 H -3.04422 -3.38432 2.55883 C -1.91739 -2.22529 1.21033 H -1.25736 -1.85519 1.96682 C -1.7327 -1.78697 -0.25437 H -1.08478 -2.4765 -0.75402 H -2.68361 -1.77171 -0.74471 C -1.11192 -0.37819 -0.29423 H -1.72934 0.26709 -0.88355 H -0.13514 -0.43099 -0.72782 C -1.00836 0.17785 1.13815 H -1.08822 1.23087 1.31034 C -0.81606 -0.66655 2.18055 H 0.17141 -0.85732 2.54578 H -1.65098 -1.02792 2.74377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(5,14) 1.2858 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,14) 130.4645 estimate D2E/DX2 ! ! A8 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A21 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A23 A(5,14,12) 113.5434 estimate D2E/DX2 ! ! A24 A(5,14,15) 102.0433 estimate D2E/DX2 ! ! A25 A(5,14,16) 60.4938 estimate D2E/DX2 ! ! A26 A(12,14,15) 120.3043 estimate D2E/DX2 ! ! A27 A(12,14,16) 120.3043 estimate D2E/DX2 ! ! A28 A(15,14,16) 118.7005 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,5,14) -135.591 estimate D2E/DX2 ! ! D6 D(6,4,5,14) 44.409 estimate D2E/DX2 ! ! D7 D(1,4,6,7) -89.0986 estimate D2E/DX2 ! ! D8 D(1,4,6,8) 30.9014 estimate D2E/DX2 ! ! D9 D(1,4,6,9) 150.9014 estimate D2E/DX2 ! ! D10 D(5,4,6,7) 90.9014 estimate D2E/DX2 ! ! D11 D(5,4,6,8) -149.0986 estimate D2E/DX2 ! ! D12 D(5,4,6,9) -29.0986 estimate D2E/DX2 ! ! D13 D(4,5,14,12) -14.5677 estimate D2E/DX2 ! ! D14 D(4,5,14,15) -145.5446 estimate D2E/DX2 ! ! D15 D(4,5,14,16) 98.1292 estimate D2E/DX2 ! ! D16 D(4,6,9,10) -125.42 estimate D2E/DX2 ! ! D17 D(4,6,9,11) 114.58 estimate D2E/DX2 ! ! D18 D(4,6,9,12) -5.42 estimate D2E/DX2 ! ! D19 D(7,6,9,10) 114.58 estimate D2E/DX2 ! ! D20 D(7,6,9,11) -5.42 estimate D2E/DX2 ! ! D21 D(7,6,9,12) -125.42 estimate D2E/DX2 ! ! D22 D(8,6,9,10) -5.42 estimate D2E/DX2 ! ! D23 D(8,6,9,11) -125.42 estimate D2E/DX2 ! ! D24 D(8,6,9,12) 114.58 estimate D2E/DX2 ! ! D25 D(6,9,12,13) -148.93 estimate D2E/DX2 ! ! D26 D(6,9,12,14) 31.07 estimate D2E/DX2 ! ! D27 D(10,9,12,13) -28.93 estimate D2E/DX2 ! ! D28 D(10,9,12,14) 151.07 estimate D2E/DX2 ! ! D29 D(11,9,12,13) 91.07 estimate D2E/DX2 ! ! D30 D(11,9,12,14) -88.93 estimate D2E/DX2 ! ! D31 D(9,12,14,5) -26.3925 estimate D2E/DX2 ! ! D32 D(9,12,14,15) 94.824 estimate D2E/DX2 ! ! D33 D(9,12,14,16) -94.824 estimate D2E/DX2 ! ! D34 D(13,12,14,5) 153.6075 estimate D2E/DX2 ! ! D35 D(13,12,14,15) -85.176 estimate D2E/DX2 ! ! D36 D(13,12,14,16) 85.176 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915894 -3.079766 1.541150 2 1 0 -3.575931 -3.449870 0.784662 3 1 0 -3.044221 -3.384317 2.558834 4 6 0 -1.917395 -2.225291 1.210335 5 1 0 -1.257357 -1.855189 1.966823 6 6 0 -1.732698 -1.786968 -0.254370 7 1 0 -1.084778 -2.476499 -0.754017 8 1 0 -2.683607 -1.771711 -0.744714 9 6 0 -1.111921 -0.378192 -0.294227 10 1 0 -1.729344 0.267092 -0.883545 11 1 0 -0.135136 -0.430990 -0.727821 12 6 0 -1.008356 0.177845 1.138148 13 1 0 -1.088222 1.230874 1.310343 14 6 0 -0.816063 -0.666547 2.180545 15 1 0 0.171413 -0.857321 2.545779 16 1 0 -1.650984 -1.027916 2.743768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.997451 3.085583 3.954559 2.148263 2.796208 8 H 2.643888 2.439559 3.693775 2.148263 3.064897 9 C 3.731143 4.082958 4.572803 2.514809 2.704628 10 H 4.299827 4.473098 5.187646 3.260624 3.584891 11 H 4.460590 4.820820 5.290276 3.186285 3.247896 12 C 3.796465 4.458443 4.341901 2.570336 2.209509 13 H 4.687780 5.326762 5.165719 3.555645 3.159645 14 C 3.262168 4.160798 3.534694 2.141010 1.285802 15 H 3.934464 4.885226 4.089766 2.831585 1.836387 16 H 2.693766 3.661881 2.743709 1.963695 1.201235 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.821264 2.255352 1.070000 0.000000 11 H 2.148263 2.255352 2.879674 1.070000 1.747303 12 C 2.514809 3.260624 3.186285 1.540000 2.148263 13 H 3.459920 4.243372 3.972913 2.272510 2.480536 14 C 2.832732 3.458293 3.642287 2.509019 3.330828 15 H 3.511512 3.884380 4.451359 3.153116 4.078903 16 H 3.093811 3.827987 3.713361 3.153116 3.852349 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.797191 1.070000 0.000000 14 C 2.996288 1.355200 2.105120 0.000000 15 H 3.315447 2.108281 2.733778 1.070000 0.000000 16 H 3.834846 2.108281 2.733778 1.070000 1.841041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258061 0.214353 -0.221558 2 1 0 -2.775136 -0.672356 -0.523688 3 1 0 -2.761109 1.158598 -0.237137 4 6 0 -0.966034 0.141478 0.180839 5 1 0 -0.448960 1.028186 0.482970 6 6 0 -0.242022 -1.217530 0.203265 7 1 0 -0.391785 -1.685801 1.153630 8 1 0 -0.636022 -1.844349 -0.569239 9 6 0 1.264602 -1.000428 -0.030296 10 1 0 1.587943 -1.601137 -0.854613 11 1 0 1.805875 -1.280592 0.849154 12 6 0 1.526828 0.484471 -0.343206 13 1 0 2.334105 0.760699 -0.988884 14 6 0 0.735136 1.441326 0.199213 15 1 0 1.023907 1.931093 1.105656 16 1 0 -0.101503 1.823638 -0.347389 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6898535 3.0673326 2.1526171 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 230.2524668613 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) = -231.386693981 A.U. after 16 cycles Convg = 0.2817D-08 -V/T = 1.9987 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 -- -11.20116 -11.19832 -11.17465 -11.16805 -11.15440 Alpha occ. eigenvalues -- -11.10966 -1.13631 -1.02714 -1.00956 -0.88416 Alpha occ. eigenvalues -- -0.80128 -0.74570 -0.65211 -0.64332 -0.61984 Alpha occ. eigenvalues -- -0.59526 -0.57166 -0.50567 -0.50086 -0.47843 Alpha occ. eigenvalues -- -0.47206 -0.36507 -0.20982 Alpha virt. eigenvalues -- 0.08303 0.16716 0.26799 0.28941 0.31123 Alpha virt. eigenvalues -- 0.31673 0.34857 0.36659 0.37461 0.38680 Alpha virt. eigenvalues -- 0.39559 0.43395 0.45140 0.49587 0.55270 Alpha virt. eigenvalues -- 0.57738 0.61490 0.88071 0.94413 0.96927 Alpha virt. eigenvalues -- 0.98232 0.99536 1.02201 1.04890 1.07671 Alpha virt. eigenvalues -- 1.08135 1.09878 1.11082 1.14537 1.18779 Alpha virt. eigenvalues -- 1.23050 1.24155 1.29467 1.31399 1.33601 Alpha virt. eigenvalues -- 1.34059 1.35064 1.36587 1.40200 1.42145 Alpha virt. eigenvalues -- 1.42983 1.45376 1.47410 1.63294 1.72770 Alpha virt. eigenvalues -- 1.77605 1.93277 2.12123 2.13229 2.25935 Alpha virt. eigenvalues -- 2.68262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209209 0.398457 0.397085 0.530136 -0.042250 -0.076566 2 H 0.398457 0.450193 -0.017928 -0.054603 0.002459 -0.001992 3 H 0.397085 -0.017928 0.459194 -0.055730 -0.000291 0.002417 4 C 0.530136 -0.054603 -0.055730 5.530662 0.406456 0.273728 5 H -0.042250 0.002459 -0.000291 0.406456 0.566259 -0.036897 6 C -0.076566 -0.001992 0.002417 0.273728 -0.036897 5.494052 7 H -0.000662 -0.000099 -0.000049 -0.048391 -0.000729 0.382798 8 H -0.000991 0.000889 0.000069 -0.043705 0.002015 0.393379 9 C 0.003235 0.000069 -0.000076 -0.078583 0.000080 0.232267 10 H -0.000083 0.000006 0.000000 0.003857 0.000180 -0.043308 11 H -0.000009 -0.000009 0.000001 0.001760 -0.000596 -0.058679 12 C 0.002503 -0.000229 0.000064 -0.066448 -0.037884 -0.079354 13 H -0.000011 -0.000001 0.000000 0.000101 0.000392 0.000908 14 C 0.000217 -0.000349 0.000593 -0.174724 -0.115042 -0.038895 15 H 0.000537 -0.000010 0.000027 -0.017375 -0.023089 -0.000498 16 H -0.002011 0.000145 0.000279 -0.000497 -0.037058 0.007784 7 8 9 10 11 12 1 C -0.000662 -0.000991 0.003235 -0.000083 -0.000009 0.002503 2 H -0.000099 0.000889 0.000069 0.000006 -0.000009 -0.000229 3 H -0.000049 0.000069 -0.000076 0.000000 0.000001 0.000064 4 C -0.048391 -0.043705 -0.078583 0.003857 0.001760 -0.066448 5 H -0.000729 0.002015 0.000080 0.000180 -0.000596 -0.037884 6 C 0.382798 0.393379 0.232267 -0.043308 -0.058679 -0.079354 7 H 0.488155 -0.022807 -0.041720 0.001837 -0.002200 0.003380 8 H -0.022807 0.470156 -0.037493 -0.003506 0.001896 0.001231 9 C -0.041720 -0.037493 5.442112 0.396784 0.368630 0.291905 10 H 0.001837 -0.003506 0.396784 0.485936 -0.025047 -0.039586 11 H -0.002200 0.001896 0.368630 -0.025047 0.552366 -0.061875 12 C 0.003380 0.001231 0.291905 -0.039586 -0.061875 5.618614 13 H -0.000004 -0.000043 -0.037054 -0.003458 0.003373 0.404997 14 C 0.002835 0.000637 -0.116960 0.002006 0.010383 0.463930 15 H 0.000120 -0.000015 -0.002033 -0.000059 0.001382 -0.076808 16 H -0.000185 -0.000136 0.009154 0.000001 -0.000594 -0.074135 13 14 15 16 1 C -0.000011 0.000217 0.000537 -0.002011 2 H -0.000001 -0.000349 -0.000010 0.000145 3 H 0.000000 0.000593 0.000027 0.000279 4 C 0.000101 -0.174724 -0.017375 -0.000497 5 H 0.000392 -0.115042 -0.023089 -0.037058 6 C 0.000908 -0.038895 -0.000498 0.007784 7 H -0.000004 0.002835 0.000120 -0.000185 8 H -0.000043 0.000637 -0.000015 -0.000136 9 C -0.037054 -0.116960 -0.002033 0.009154 10 H -0.003458 0.002006 -0.000059 0.000001 11 H 0.003373 0.010383 0.001382 -0.000594 12 C 0.404997 0.463930 -0.076808 -0.074135 13 H 0.463915 -0.051342 0.004714 -0.005286 14 C -0.051342 5.888805 0.393947 0.254024 15 H 0.004714 0.393947 0.501886 -0.054858 16 H -0.005286 0.254024 -0.054858 0.680174 Mulliken atomic charges: 1 1 C -0.418796 2 H 0.223002 3 H 0.214344 4 C -0.206645 5 H 0.315994 6 C -0.451144 7 H 0.237721 8 H 0.238424 9 C -0.430318 10 H 0.224440 11 H 0.209217 12 C -0.350306 13 H 0.218799 14 C -0.520065 15 H 0.272133 16 H 0.223200 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018550 2 H 0.000000 3 H 0.000000 4 C 0.109350 5 H 0.000000 6 C 0.025001 7 H 0.000000 8 H 0.000000 9 C 0.003339 10 H 0.000000 11 H 0.000000 12 C -0.131507 13 H 0.000000 14 C -0.024733 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 621.4892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2347 Y= 0.1081 Z= 0.5950 Tot= 1.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1853 YY= -36.4183 ZZ= -41.1298 XY= -0.2763 XZ= 1.2145 YZ= 1.9539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9408 YY= 2.8262 ZZ= -1.8853 XY= -0.2763 XZ= 1.2145 YZ= 1.9539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3803 YYY= -0.5926 ZZZ= 2.8565 XYY= -2.6515 XXY= -0.1080 XXZ= -5.1862 XZZ= 2.5298 YZZ= -1.7468 YYZ= 1.7454 XYZ= 0.7064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.4575 YYYY= -284.3213 ZZZZ= -78.1830 XXXY= -1.2779 XXXZ= 3.4613 YYYX= 0.0092 YYYZ= 9.9203 ZZZX= 2.3013 ZZZY= 2.7620 XXYY= -123.2825 XXZZ= -99.5205 YYZZ= -55.6148 XXYZ= 2.2006 YYXZ= 3.0690 ZZXY= 1.9183 N-N= 2.302524668613D+02 E-N=-9.985138592873D+02 KE= 2.316844922786D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042142993 0.035143433 0.001977891 2 1 -0.006175438 0.000732061 0.002210298 3 1 -0.003607227 -0.006653973 0.000666429 4 6 -0.077844445 -0.101713524 -0.065650404 5 1 0.007321517 -0.073031265 -0.032423796 6 6 0.010478373 0.005080336 0.032916610 7 1 0.004041849 -0.008524783 -0.004097445 8 1 -0.007813477 -0.002644082 -0.001051154 9 6 0.043827233 0.014322051 0.016711265 10 1 -0.001068934 0.010471363 -0.001937814 11 1 0.008862481 -0.004574005 -0.018826715 12 6 -0.006229682 0.030821144 -0.036134438 13 1 -0.048422268 0.000606845 0.001861350 14 6 0.036423781 0.079668040 0.034680672 15 1 0.005295138 -0.054970059 -0.013850205 16 1 -0.007231893 0.075266418 0.082947454 ------------------------------------------------------------------- Cartesian Forces: Max 0.101713524 RMS 0.036513836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132628617 RMS 0.025133591 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00253 0.00549 0.00986 0.01489 0.01571 Eigenvalues --- 0.02681 0.02681 0.03711 0.03804 0.04808 Eigenvalues --- 0.05502 0.05853 0.06912 0.08670 0.08694 Eigenvalues --- 0.08703 0.09783 0.11660 0.13334 0.16000 Eigenvalues --- 0.16000 0.16000 0.17349 0.18130 0.19365 Eigenvalues --- 0.21311 0.22129 0.27261 0.27698 0.28510 Eigenvalues --- 0.35784 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.51323 0.539301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59810898D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04549359 RMS(Int)= 0.00168640 Iteration 2 RMS(Cart)= 0.00169734 RMS(Int)= 0.00030502 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00030499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00199 0.00000 0.00150 0.00150 2.02351 R2 2.02201 0.00296 0.00000 0.00223 0.00223 2.02424 R3 2.56096 -0.04108 0.00000 -0.02354 -0.02354 2.53742 R4 2.02201 0.05618 0.00000 0.04293 0.04294 2.06494 R5 2.91018 -0.01809 0.00000 -0.01598 -0.01623 2.89395 R6 2.42981 0.13263 0.00000 0.15127 0.15134 2.58115 R7 2.02201 0.00985 0.00000 0.00742 0.00742 2.02942 R8 2.02201 0.00739 0.00000 0.00556 0.00556 2.02757 R9 2.91018 0.02986 0.00000 0.02629 0.02617 2.93634 R10 2.02201 0.00800 0.00000 0.00602 0.00602 2.02803 R11 2.02201 0.01595 0.00000 0.01200 0.01200 2.03401 R12 2.91018 0.00335 0.00000 0.00234 0.00252 2.91270 R13 2.02201 0.00451 0.00000 0.00340 0.00340 2.02540 R14 2.56096 0.04800 0.00000 0.02741 0.02755 2.58851 R15 2.02201 0.00996 0.00000 0.00750 0.00750 2.02950 R16 2.02201 0.02389 0.00000 0.01798 0.01798 2.03998 A1 2.09440 -0.00713 0.00000 -0.00893 -0.00894 2.08546 A2 2.09440 0.00134 0.00000 0.00168 0.00168 2.09608 A3 2.09440 0.00579 0.00000 0.00725 0.00725 2.10164 A4 2.09440 -0.00244 0.00000 0.00108 0.00101 2.09541 A5 2.09440 0.03144 0.00000 0.03396 0.03388 2.12827 A6 2.09440 -0.02900 0.00000 -0.03504 -0.03496 2.05944 A7 2.27704 0.01917 0.00000 0.02423 0.02435 2.30138 A8 1.91063 -0.00500 0.00000 -0.00595 -0.00591 1.90472 A9 1.91063 -0.01324 0.00000 -0.01410 -0.01411 1.89653 A10 1.91063 0.02468 0.00000 0.02593 0.02568 1.93631 A11 1.91063 0.00250 0.00000 -0.00004 -0.00015 1.91048 A12 1.91063 -0.00801 0.00000 -0.00604 -0.00593 1.90470 A13 1.91063 -0.00093 0.00000 0.00021 0.00031 1.91094 A14 1.91063 -0.00160 0.00000 -0.00078 -0.00074 1.90989 A15 1.91063 -0.01044 0.00000 -0.01081 -0.01108 1.89955 A16 1.91063 0.02071 0.00000 0.02067 0.02088 1.93151 A17 1.91063 -0.00018 0.00000 -0.00449 -0.00448 1.90615 A18 1.91063 -0.01027 0.00000 -0.01391 -0.01395 1.89668 A19 1.91063 0.00178 0.00000 0.00932 0.00926 1.91989 A20 2.09440 -0.00457 0.00000 -0.00676 -0.00688 2.08752 A21 2.09440 0.00083 0.00000 0.00311 0.00334 2.09773 A22 2.09440 0.00374 0.00000 0.00365 0.00354 2.09793 A23 1.98171 -0.03388 0.00000 -0.03777 -0.03785 1.94386 A24 1.78099 -0.02307 0.00000 -0.04085 -0.04102 1.73997 A25 1.05582 0.07607 0.00000 0.11872 0.11892 1.17473 A26 2.09971 0.01923 0.00000 0.01873 0.01739 2.11709 A27 2.09971 -0.00661 0.00000 -0.00279 -0.00195 2.09776 A28 2.07171 -0.01588 0.00000 -0.02197 -0.02210 2.04962 D1 -3.14159 -0.00754 0.00000 -0.01502 -0.01517 3.12642 D2 0.00000 -0.00068 0.00000 -0.00261 -0.00245 -0.00245 D3 0.00000 -0.00592 0.00000 -0.01156 -0.01171 -0.01171 D4 3.14159 0.00094 0.00000 0.00086 0.00101 -3.14058 D5 -2.36651 0.00287 0.00000 0.00733 0.00681 -2.35969 D6 0.77508 -0.00399 0.00000 -0.00509 -0.00541 0.76967 D7 -1.55506 0.00349 0.00000 0.00507 0.00496 -1.55010 D8 0.53933 -0.00461 0.00000 -0.00726 -0.00721 0.53212 D9 2.63373 0.00125 0.00000 0.00024 0.00010 2.63383 D10 1.58653 0.01035 0.00000 0.01748 0.01743 1.60396 D11 -2.60226 0.00225 0.00000 0.00515 0.00526 -2.59700 D12 -0.50787 0.00811 0.00000 0.01265 0.01257 -0.49529 D13 -0.25425 -0.01129 0.00000 -0.01261 -0.01168 -0.26594 D14 -2.54023 0.00417 0.00000 0.01961 0.01829 -2.52195 D15 1.71268 0.01349 0.00000 0.02838 0.02751 1.74018 D16 -2.18899 0.00207 0.00000 0.00278 0.00275 -2.18625 D17 1.99980 0.00966 0.00000 0.01538 0.01534 2.01514 D18 -0.09460 0.00119 0.00000 -0.00208 -0.00201 -0.09660 D19 1.99980 -0.00201 0.00000 -0.00211 -0.00213 1.99767 D20 -0.09460 0.00557 0.00000 0.01049 0.01047 -0.08413 D21 -2.18899 -0.00290 0.00000 -0.00696 -0.00688 -2.19587 D22 -0.09460 0.00040 0.00000 0.00151 0.00148 -0.09312 D23 -2.18899 0.00799 0.00000 0.01411 0.01408 -2.17491 D24 1.99980 -0.00048 0.00000 -0.00334 -0.00327 1.99653 D25 -2.59932 -0.00026 0.00000 0.00468 0.00461 -2.59471 D26 0.54227 0.00271 0.00000 0.00855 0.00860 0.55087 D27 -0.50492 0.00417 0.00000 0.00787 0.00777 -0.49715 D28 2.63667 0.00714 0.00000 0.01173 0.01176 2.64843 D29 1.58947 -0.00125 0.00000 -0.00044 -0.00064 1.58883 D30 -1.55212 0.00172 0.00000 0.00342 0.00335 -1.54877 D31 -0.46064 0.01043 0.00000 0.00645 0.00603 -0.45460 D32 1.65499 -0.03839 0.00000 -0.07217 -0.07250 1.58249 D33 -1.65499 -0.06249 0.00000 -0.11602 -0.11609 -1.77108 D34 2.68096 0.01340 0.00000 0.01032 0.01005 2.69100 D35 -1.48660 -0.03542 0.00000 -0.06830 -0.06849 -1.55509 D36 1.48660 -0.05952 0.00000 -0.11216 -0.11208 1.37452 Item Value Threshold Converged? Maximum Force 0.132629 0.000450 NO RMS Force 0.025134 0.000300 NO Maximum Displacement 0.245900 0.001800 NO RMS Displacement 0.045787 0.001200 NO Predicted change in Energy=-5.836201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929483 -3.119958 1.519990 2 1 0 -3.599901 -3.486352 0.769727 3 1 0 -3.052438 -3.435156 2.536334 4 6 0 -1.945841 -2.268981 1.186440 5 1 0 -1.270856 -1.884385 1.954894 6 6 0 -1.739034 -1.794583 -0.254880 7 1 0 -1.086834 -2.481239 -0.761293 8 1 0 -2.690863 -1.774609 -0.749681 9 6 0 -1.108073 -0.374978 -0.287207 10 1 0 -1.724559 0.276337 -0.876667 11 1 0 -0.131214 -0.438961 -0.734626 12 6 0 -0.998757 0.204315 1.136938 13 1 0 -1.078311 1.262770 1.285574 14 6 0 -0.796437 -0.628318 2.205622 15 1 0 0.193455 -0.872877 2.542833 16 1 0 -1.621348 -0.897792 2.847692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070794 0.000000 3 H 1.071179 1.850199 0.000000 4 C 1.342746 2.095604 2.099222 0.000000 5 H 2.113486 3.065187 2.432488 1.092721 0.000000 6 C 2.514746 2.715645 3.493907 1.531413 2.260609 7 H 3.001261 3.109627 3.955743 2.139302 2.787072 8 H 2.649209 2.462725 3.699466 2.132610 3.056664 9 C 3.757447 4.123950 4.595393 2.541799 2.707734 10 H 4.327889 4.515014 5.214117 3.283903 3.590585 11 H 4.483452 4.856074 5.311301 3.214396 3.259072 12 C 3.863317 4.530101 4.407002 2.648889 2.259593 13 H 4.763411 5.401729 5.247103 3.638090 3.223297 14 C 3.350857 4.253183 3.616249 2.247585 1.365885 15 H 3.980994 4.935960 4.135352 2.892316 1.874307 16 H 2.900350 3.864357 2.929707 2.178351 1.375972 6 7 8 9 10 6 C 0.000000 7 H 1.073925 0.000000 8 H 1.072943 1.752817 0.000000 9 C 1.553846 2.159061 2.162886 0.000000 10 H 2.162299 2.832707 2.270737 1.073186 0.000000 11 H 2.157070 2.254954 2.887210 1.076351 1.752305 12 C 2.545734 3.289869 3.215384 1.541336 2.141630 13 H 3.486683 4.267006 3.996030 2.270846 2.462919 14 C 2.881446 3.510019 3.692783 2.524974 3.343698 15 H 3.522960 3.891428 4.469122 3.154520 4.085639 16 H 3.231724 3.977158 3.854058 3.219375 3.906415 11 12 13 14 15 11 H 0.000000 12 C 2.160830 0.000000 13 H 2.806081 1.071797 0.000000 14 C 3.020502 1.369780 2.121828 0.000000 15 H 3.321961 2.135006 2.785512 1.073967 0.000000 16 H 3.906920 2.128131 2.720869 1.079513 1.840399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283655 0.265925 -0.219478 2 1 0 -2.831957 -0.597432 -0.536621 3 1 0 -2.760743 1.224976 -0.225183 4 6 0 -1.006843 0.144186 0.177883 5 1 0 -0.443502 1.027691 0.487891 6 6 0 -0.290316 -1.209100 0.198668 7 1 0 -0.454163 -1.679556 1.150057 8 1 0 -0.697537 -1.825200 -0.579662 9 6 0 1.237048 -1.032349 -0.025729 10 1 0 1.549302 -1.641628 -0.852171 11 1 0 1.757453 -1.346544 0.862523 12 6 0 1.573883 0.438151 -0.341783 13 1 0 2.400909 0.665586 -0.984471 14 6 0 0.823549 1.448349 0.199325 15 1 0 1.084677 1.894670 1.140609 16 1 0 0.073573 1.946474 -0.396288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6188442 2.9608380 2.0913248 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 227.8595486538 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) = -231.442401051 A.U. after 15 cycles Convg = 0.3737D-08 -V/T = 1.9998 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030093150 0.026639098 -0.001153939 2 1 -0.006207406 -0.000511344 0.002297667 3 1 -0.002638202 -0.005591534 -0.000133623 4 6 -0.049138910 -0.071142198 -0.033842461 5 1 -0.006363081 -0.056881269 -0.033626190 6 6 0.006430371 0.004901191 0.029153319 7 1 0.002388490 -0.005745382 -0.003478133 8 1 -0.004970901 -0.001302309 -0.002774233 9 6 0.043089569 0.011035720 0.014516145 10 1 0.000028597 0.008028401 -0.001504877 11 1 0.004750837 -0.003313472 -0.014563759 12 6 0.001451668 0.008935327 -0.019306058 13 1 -0.049626010 -0.000388641 0.001922357 14 6 0.024444278 0.074666143 0.025596676 15 1 -0.000422161 -0.050610931 -0.017861950 16 1 0.006689710 0.061281200 0.054759057 ------------------------------------------------------------------- Cartesian Forces: Max 0.074666143 RMS 0.028009267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100040863 RMS 0.018434551 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.55D-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 1.41439. Iteration 1 RMS(Cart)= 0.06353990 RMS(Int)= 0.00368674 Iteration 2 RMS(Cart)= 0.00427859 RMS(Int)= 0.00096422 Iteration 3 RMS(Cart)= 0.00001728 RMS(Int)= 0.00096408 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02351 0.00245 0.00212 0.00000 0.00212 2.02563 R2 2.02424 0.00182 0.00315 0.00000 0.00315 2.02739 R3 2.53742 -0.02833 -0.03329 0.00000 -0.03329 2.50413 R4 2.06494 0.02766 0.06073 0.00000 0.06075 2.12569 R5 2.89395 -0.01344 -0.02295 0.00000 -0.02368 2.87027 R6 2.58115 0.10004 0.21405 0.00000 0.21416 2.79531 R7 2.02942 0.00676 0.01049 0.00000 0.01049 2.03991 R8 2.02757 0.00566 0.00786 0.00000 0.00786 2.03543 R9 2.93634 0.02031 0.03701 0.00000 0.03670 2.97304 R10 2.02803 0.00568 0.00852 0.00000 0.00852 2.03654 R11 2.03401 0.01056 0.01697 0.00000 0.01697 2.05098 R12 2.91270 -0.00218 0.00357 0.00000 0.00413 2.91683 R13 2.02540 0.00357 0.00480 0.00000 0.00480 2.03020 R14 2.58851 0.02035 0.03897 0.00000 0.03935 2.62786 R15 2.02950 0.00553 0.01060 0.00000 0.01060 2.04011 R16 2.03998 0.01216 0.02543 0.00000 0.02543 2.06541 A1 2.08546 -0.00682 -0.01264 0.00000 -0.01264 2.07281 A2 2.09608 0.00303 0.00238 0.00000 0.00237 2.09845 A3 2.10164 0.00379 0.01025 0.00000 0.01025 2.11189 A4 2.09541 0.00270 0.00143 0.00000 0.00127 2.09668 A5 2.12827 0.02212 0.04792 0.00000 0.04771 2.17598 A6 2.05944 -0.02488 -0.04944 0.00000 -0.04931 2.01013 A7 2.30138 0.01517 0.03444 0.00000 0.03465 2.33603 A8 1.90472 -0.00357 -0.00836 0.00000 -0.00826 1.89646 A9 1.89653 -0.00890 -0.01995 0.00000 -0.01997 1.87655 A10 1.93631 0.01889 0.03632 0.00000 0.03559 1.97190 A11 1.91048 0.00148 -0.00021 0.00000 -0.00055 1.90993 A12 1.90470 -0.00597 -0.00839 0.00000 -0.00803 1.89667 A13 1.91094 -0.00204 0.00044 0.00000 0.00071 1.91166 A14 1.90989 -0.00184 -0.00105 0.00000 -0.00092 1.90897 A15 1.89955 -0.00574 -0.01567 0.00000 -0.01655 1.88301 A16 1.93151 0.01287 0.02953 0.00000 0.03017 1.96168 A17 1.90615 -0.00099 -0.00634 0.00000 -0.00631 1.89984 A18 1.89668 -0.00685 -0.01974 0.00000 -0.01989 1.87679 A19 1.91989 0.00242 0.01310 0.00000 0.01294 1.93283 A20 2.08752 -0.00493 -0.00973 0.00000 -0.01005 2.07746 A21 2.09773 0.00099 0.00472 0.00000 0.00533 2.10306 A22 2.09793 0.00394 0.00500 0.00000 0.00469 2.10262 A23 1.94386 -0.02306 -0.05353 0.00000 -0.05344 1.89042 A24 1.73997 -0.02156 -0.05801 0.00000 -0.05864 1.68134 A25 1.17473 0.05381 0.16819 0.00000 0.16852 1.34325 A26 2.11709 0.01382 0.02459 0.00000 0.02018 2.13727 A27 2.09776 -0.00512 -0.00276 0.00000 -0.00044 2.09732 A28 2.04962 -0.01045 -0.03125 0.00000 -0.03124 2.01838 D1 3.12642 -0.00603 -0.02146 0.00000 -0.02195 3.10447 D2 -0.00245 -0.00058 -0.00347 0.00000 -0.00298 -0.00544 D3 -0.01171 -0.00511 -0.01656 0.00000 -0.01705 -0.02876 D4 -3.14058 0.00033 0.00143 0.00000 0.00191 -3.13867 D5 -2.35969 0.00190 0.00964 0.00000 0.00788 -2.35182 D6 0.76967 -0.00300 -0.00765 0.00000 -0.00869 0.76098 D7 -1.55010 0.00247 0.00702 0.00000 0.00667 -1.54343 D8 0.53212 -0.00305 -0.01019 0.00000 -0.01002 0.52210 D9 2.63383 0.00036 0.00014 0.00000 -0.00033 2.63349 D10 1.60396 0.00762 0.02466 0.00000 0.02448 1.62844 D11 -2.59700 0.00210 0.00744 0.00000 0.00779 -2.58921 D12 -0.49529 0.00551 0.01778 0.00000 0.01748 -0.47782 D13 -0.26594 -0.00671 -0.01653 0.00000 -0.01357 -0.27951 D14 -2.52195 0.00305 0.02587 0.00000 0.02125 -2.50069 D15 1.74018 0.00681 0.03890 0.00000 0.03667 1.77685 D16 -2.18625 0.00207 0.00388 0.00000 0.00378 -2.18246 D17 2.01514 0.00777 0.02170 0.00000 0.02157 2.03672 D18 -0.09660 0.00044 -0.00284 0.00000 -0.00262 -0.09923 D19 1.99767 -0.00147 -0.00301 0.00000 -0.00309 1.99458 D20 -0.08413 0.00423 0.01481 0.00000 0.01470 -0.06942 D21 -2.19587 -0.00310 -0.00973 0.00000 -0.00949 -2.20537 D22 -0.09312 0.00157 0.00209 0.00000 0.00200 -0.09112 D23 -2.17491 0.00727 0.01991 0.00000 0.01979 -2.15512 D24 1.99653 -0.00006 -0.00463 0.00000 -0.00441 1.99212 D25 -2.59471 0.00322 0.00651 0.00000 0.00633 -2.58838 D26 0.55087 0.00490 0.01216 0.00000 0.01235 0.56322 D27 -0.49715 0.00448 0.01099 0.00000 0.01069 -0.48647 D28 2.64843 0.00616 0.01664 0.00000 0.01671 2.66514 D29 1.58883 0.00054 -0.00091 0.00000 -0.00154 1.58729 D30 -1.54877 0.00223 0.00474 0.00000 0.00448 -1.54429 D31 -0.45460 0.00248 0.00853 0.00000 0.00723 -0.44738 D32 1.58249 -0.03738 -0.10254 0.00000 -0.10341 1.47908 D33 -1.77108 -0.04844 -0.16420 0.00000 -0.16453 -1.93562 D34 2.69100 0.00420 0.01421 0.00000 0.01337 2.70437 D35 -1.55509 -0.03566 -0.09686 0.00000 -0.09727 -1.65235 D36 1.37452 -0.04672 -0.15852 0.00000 -0.15839 1.21614 Item Value Threshold Converged? Maximum Force 0.100041 0.000450 NO RMS Force 0.018435 0.000300 NO Maximum Displacement 0.358342 0.001800 NO RMS Displacement 0.065615 0.001200 NO Predicted change in Energy=-5.194085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949275 -3.176472 1.487358 2 1 0 -3.633058 -3.538708 0.745581 3 1 0 -3.065562 -3.506260 2.501615 4 6 0 -1.986888 -2.329930 1.150982 5 1 0 -1.292531 -1.923123 1.936925 6 6 0 -1.748742 -1.806651 -0.254888 7 1 0 -1.089912 -2.488924 -0.770364 8 1 0 -2.701399 -1.780440 -0.756796 9 6 0 -1.103912 -0.371747 -0.275211 10 1 0 -1.718617 0.288157 -0.865198 11 1 0 -0.127210 -0.451750 -0.741688 12 6 0 -0.986833 0.240438 1.136874 13 1 0 -1.066115 1.305699 1.251486 14 6 0 -0.769872 -0.573643 2.243210 15 1 0 0.216845 -0.893247 2.542762 16 1 0 -1.557411 -0.708165 2.989043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071917 0.000000 3 H 1.072847 1.845740 0.000000 4 C 1.325130 2.082155 2.090813 0.000000 5 H 2.125510 3.083420 2.443120 1.124869 0.000000 6 C 2.520537 2.748018 3.495853 1.518882 2.241816 7 H 3.004541 3.141294 3.955252 2.126362 2.773193 8 H 2.654538 2.493317 3.705173 2.109995 3.043255 9 C 3.791898 4.179502 4.624284 2.578401 2.708485 10 H 4.364939 4.572154 5.248551 3.315318 3.594886 11 H 4.511851 4.902269 5.336942 3.250870 3.270761 12 C 3.955918 4.630071 4.496819 2.758097 2.326914 13 H 4.867420 5.505761 5.358690 3.751762 3.308532 14 C 3.477906 4.385469 3.733257 2.399716 1.479216 15 H 4.043675 5.005004 4.195679 2.976163 1.925071 16 H 3.207005 4.165741 3.215811 2.488582 1.628875 6 7 8 9 10 6 C 0.000000 7 H 1.079476 0.000000 8 H 1.077104 1.760405 0.000000 9 C 1.573267 2.174353 2.183645 0.000000 10 H 2.182111 2.848937 2.292751 1.077692 0.000000 11 H 2.168432 2.253373 2.896911 1.085334 1.759345 12 C 2.589996 3.331305 3.257248 1.543522 2.132153 13 H 3.524467 4.299721 4.028846 2.268492 2.437520 14 C 2.952793 3.585018 3.766589 2.548487 3.362294 15 H 3.539023 3.902640 4.493366 3.155524 4.093400 16 H 3.430213 4.186024 4.060762 3.312731 3.984196 11 12 13 14 15 11 H 0.000000 12 C 2.178777 0.000000 13 H 2.818317 1.074338 0.000000 14 C 3.055730 1.390604 2.145507 0.000000 15 H 3.331802 2.170393 2.854600 1.079578 0.000000 16 H 4.003695 2.157762 2.704833 1.092969 1.838860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317447 0.339390 -0.217298 2 1 0 -2.908237 -0.489235 -0.553978 3 1 0 -2.757272 1.317911 -0.210189 4 6 0 -1.064927 0.151204 0.172254 5 1 0 -0.435188 1.026965 0.491318 6 6 0 -0.359069 -1.193547 0.192538 7 1 0 -0.542930 -1.665767 1.145676 8 1 0 -0.784496 -1.794917 -0.593286 9 6 0 1.195354 -1.074626 -0.019110 10 1 0 1.491918 -1.696192 -0.848040 11 1 0 1.682906 -1.434644 0.881240 12 6 0 1.636468 0.369392 -0.339567 13 1 0 2.486625 0.525355 -0.977618 14 6 0 0.951011 1.452702 0.199291 15 1 0 1.165449 1.842888 1.182785 16 1 0 0.352881 2.100546 -0.446555 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5317199 2.8162121 2.0082329 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 224.7686025349 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) = -231.497488530 A.U. after 14 cycles Convg = 0.7265D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012808144 0.013188201 -0.002299388 2 1 -0.005691134 -0.001834002 0.002153041 3 1 -0.001546925 -0.003964267 -0.001198331 4 6 -0.008910809 -0.030404957 -0.001916562 5 1 -0.020622244 -0.043112569 -0.034921556 6 6 0.001279449 0.004265349 0.020980690 7 1 0.000160240 -0.002075126 -0.002646974 8 1 -0.001190472 0.000607830 -0.005065514 9 6 0.039361540 0.006783708 0.011952247 10 1 0.001263446 0.004195071 -0.001324666 11 1 -0.000665406 -0.001250795 -0.008574726 12 6 0.009441264 -0.018202160 0.002352520 13 1 -0.047548735 -0.002219544 0.002640564 14 6 0.010474370 0.071962564 0.012317923 15 1 -0.007944639 -0.044001908 -0.020461319 16 1 0.019331909 0.046062606 0.026012051 ------------------------------------------------------------------- Cartesian Forces: Max 0.071962564 RMS 0.020904845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064952656 RMS 0.012487609 Search for a local minimum. Step number 3 out of a maximum of 90 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 1.00043. Iteration 1 RMS(Cart)= 0.06440390 RMS(Int)= 0.00370633 Iteration 2 RMS(Cart)= 0.00417569 RMS(Int)= 0.00102193 Iteration 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.00102183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02563 0.00276 0.00212 0.00000 0.00212 2.02775 R2 2.02739 0.00025 0.00315 0.00000 0.00315 2.03054 R3 2.50413 -0.00911 -0.03330 0.00000 -0.03330 2.47083 R4 2.12569 -0.00367 0.06078 0.00000 0.06077 2.18647 R5 2.87027 -0.00731 -0.02369 0.00000 -0.02440 2.84588 R6 2.79531 0.06495 0.21426 0.00000 0.21431 3.00962 R7 2.03991 0.00267 0.01050 0.00000 0.01050 2.05041 R8 2.03543 0.00343 0.00787 0.00000 0.00787 2.04330 R9 2.97304 0.00716 0.03672 0.00000 0.03647 3.00951 R10 2.03654 0.00257 0.00852 0.00000 0.00852 2.04506 R11 2.05098 0.00318 0.01698 0.00000 0.01698 2.06797 R12 2.91683 -0.00780 0.00413 0.00000 0.00470 2.92154 R13 2.03020 0.00159 0.00480 0.00000 0.00480 2.03501 R14 2.62786 -0.01411 0.03937 0.00000 0.03972 2.66758 R15 2.04011 0.00009 0.01061 0.00000 0.01061 2.05071 R16 2.06541 -0.00185 0.02544 0.00000 0.02544 2.09085 A1 2.07281 -0.00603 -0.01265 0.00000 -0.01266 2.06016 A2 2.09845 0.00443 0.00237 0.00000 0.00237 2.10082 A3 2.11189 0.00159 0.01025 0.00000 0.01025 2.12214 A4 2.09668 0.00588 0.00127 0.00000 0.00121 2.09788 A5 2.17598 0.01049 0.04773 0.00000 0.04757 2.22356 A6 2.01013 -0.01646 -0.04933 0.00000 -0.04938 1.96075 A7 2.33603 0.00927 0.03466 0.00000 0.03479 2.37082 A8 1.89646 -0.00090 -0.00827 0.00000 -0.00823 1.88823 A9 1.87655 -0.00251 -0.01998 0.00000 -0.01999 1.85656 A10 1.97190 0.00944 0.03560 0.00000 0.03488 2.00678 A11 1.90993 -0.00005 -0.00055 0.00000 -0.00092 1.90901 A12 1.89667 -0.00329 -0.00804 0.00000 -0.00765 1.88902 A13 1.91166 -0.00281 0.00071 0.00000 0.00097 1.91263 A14 1.90897 -0.00258 -0.00092 0.00000 -0.00078 1.90819 A15 1.88301 -0.00091 -0.01655 0.00000 -0.01751 1.86550 A16 1.96168 0.00551 0.03018 0.00000 0.03082 1.99250 A17 1.89984 -0.00164 -0.00631 0.00000 -0.00629 1.89355 A18 1.87679 -0.00257 -0.01990 0.00000 -0.02007 1.85672 A19 1.93283 0.00195 0.01294 0.00000 0.01280 1.94563 A20 2.07746 -0.00571 -0.01006 0.00000 -0.01039 2.06708 A21 2.10306 0.00399 0.00533 0.00000 0.00593 2.10899 A22 2.10262 0.00172 0.00469 0.00000 0.00438 2.10701 A23 1.89042 -0.01322 -0.05346 0.00000 -0.05312 1.83730 A24 1.68134 -0.01943 -0.05866 0.00000 -0.05935 1.62199 A25 1.34325 0.03407 0.16859 0.00000 0.16853 1.51178 A26 2.13727 0.00891 0.02018 0.00000 0.01536 2.15263 A27 2.09732 -0.00441 -0.00044 0.00000 0.00135 2.09867 A28 2.01838 -0.00455 -0.03125 0.00000 -0.03058 1.98781 D1 3.10447 -0.00400 -0.02196 0.00000 -0.02245 3.08202 D2 -0.00544 -0.00028 -0.00299 0.00000 -0.00249 -0.00793 D3 -0.02876 -0.00389 -0.01706 0.00000 -0.01755 -0.04631 D4 -3.13867 -0.00018 0.00191 0.00000 0.00241 -3.13626 D5 -2.35182 0.00095 0.00788 0.00000 0.00589 -2.34592 D6 0.76098 -0.00199 -0.00869 0.00000 -0.00967 0.75132 D7 -1.54343 0.00110 0.00667 0.00000 0.00628 -1.53716 D8 0.52210 -0.00084 -0.01003 0.00000 -0.00985 0.51225 D9 2.63349 -0.00020 -0.00033 0.00000 -0.00088 2.63261 D10 1.62844 0.00432 0.02449 0.00000 0.02425 1.65269 D11 -2.58921 0.00237 0.00779 0.00000 0.00813 -2.58108 D12 -0.47782 0.00301 0.01748 0.00000 0.01710 -0.46072 D13 -0.27951 -0.00250 -0.01357 0.00000 -0.01055 -0.29006 D14 -2.50069 0.00238 0.02126 0.00000 0.01569 -2.48500 D15 1.77685 0.00258 0.03669 0.00000 0.03548 1.81233 D16 -2.18246 0.00146 0.00378 0.00000 0.00367 -2.17880 D17 2.03672 0.00538 0.02158 0.00000 0.02140 2.05812 D18 -0.09923 0.00000 -0.00263 0.00000 -0.00244 -0.10167 D19 1.99458 -0.00121 -0.00309 0.00000 -0.00318 1.99140 D20 -0.06942 0.00271 0.01471 0.00000 0.01456 -0.05487 D21 -2.20537 -0.00266 -0.00950 0.00000 -0.00929 -2.21466 D22 -0.09112 0.00248 0.00200 0.00000 0.00192 -0.08920 D23 -2.15512 0.00640 0.01980 0.00000 0.01966 -2.13546 D24 1.99212 0.00103 -0.00441 0.00000 -0.00419 1.98793 D25 -2.58838 0.00578 0.00633 0.00000 0.00626 -2.58212 D26 0.56322 0.00636 0.01236 0.00000 0.01264 0.57586 D27 -0.48647 0.00423 0.01069 0.00000 0.01039 -0.47608 D28 2.66514 0.00481 0.01672 0.00000 0.01676 2.68190 D29 1.58729 0.00179 -0.00154 0.00000 -0.00222 1.58506 D30 -1.54429 0.00237 0.00448 0.00000 0.00415 -1.54014 D31 -0.44738 -0.00346 0.00723 0.00000 0.00599 -0.44138 D32 1.47908 -0.03451 -0.10345 0.00000 -0.10414 1.37494 D33 -1.93562 -0.03544 -0.16460 0.00000 -0.16509 -2.10070 D34 2.70437 -0.00283 0.01337 0.00000 0.01260 2.71697 D35 -1.65235 -0.03388 -0.09731 0.00000 -0.09754 -1.74989 D36 1.21614 -0.03481 -0.15846 0.00000 -0.15848 1.05765 Item Value Threshold Converged? Maximum Force 0.064953 0.000450 NO RMS Force 0.012488 0.000300 NO Maximum Displacement 0.365687 0.001800 NO RMS Displacement 0.066365 0.001200 NO Predicted change in Energy=-3.154123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969548 -3.232437 1.452009 2 1 0 -3.665242 -3.591759 0.718311 3 1 0 -3.080151 -3.576309 2.463989 4 6 0 -2.028685 -2.389787 1.113935 5 1 0 -1.317048 -1.958709 1.917963 6 6 0 -1.759235 -1.820089 -0.253835 7 1 0 -1.093063 -2.497636 -0.777701 8 1 0 -2.712133 -1.788124 -0.763839 9 6 0 -1.101171 -0.369858 -0.260654 10 1 0 -1.713564 0.298646 -0.851615 11 1 0 -0.124893 -0.466093 -0.745584 12 6 0 -0.976901 0.275244 1.138828 13 1 0 -1.056207 1.346230 1.218643 14 6 0 -0.744863 -0.517999 2.283207 15 1 0 0.231153 -0.911435 2.548236 16 1 0 -1.468945 -0.514652 3.119797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073041 0.000000 3 H 1.074515 1.841184 0.000000 4 C 1.307508 2.068713 2.082321 0.000000 5 H 2.137815 3.101618 2.454243 1.157029 0.000000 6 C 2.523784 2.777903 3.495095 1.505972 2.220687 7 H 3.005450 3.170372 3.952291 2.113127 2.758118 8 H 2.657496 2.521564 3.708357 2.086896 3.027775 9 C 3.823403 4.232433 4.649879 2.613406 2.705074 10 H 4.399174 4.626983 5.279779 3.345200 3.594919 11 H 4.535872 4.944376 5.358017 3.283722 3.277746 12 C 4.046300 4.728395 4.584121 2.865180 2.390250 13 H 4.967849 5.607240 5.466134 3.861929 3.388172 14 C 3.606700 4.519460 3.852209 2.553231 1.592622 15 H 4.102835 5.070963 4.251281 3.057714 1.972550 16 H 3.524157 4.478777 3.521337 2.802306 1.884881 6 7 8 9 10 6 C 0.000000 7 H 1.085030 0.000000 8 H 1.081268 1.767764 0.000000 9 C 1.592566 2.189713 2.204512 0.000000 10 H 2.201924 2.865254 2.315050 1.082200 0.000000 11 H 2.178577 2.250678 2.905497 1.094320 1.766336 12 C 2.634763 3.372750 3.299797 1.546011 2.122518 13 H 3.562024 4.331519 4.061588 2.266120 2.411538 14 C 3.026710 3.661880 3.842897 2.572962 3.381183 15 H 3.555123 3.915538 4.516787 3.155671 4.099415 16 H 3.629025 4.389077 4.271987 3.403479 4.061207 11 12 13 14 15 11 H 0.000000 12 C 2.196932 0.000000 13 H 2.830203 1.076880 0.000000 14 C 3.092028 1.411623 2.169235 0.000000 15 H 3.342806 2.203186 2.919274 1.085191 0.000000 16 H 4.092677 2.188670 2.692140 1.106430 1.836968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348821 0.411757 -0.215879 2 1 0 -2.979519 -0.380909 -0.569879 3 1 0 -2.751583 1.407763 -0.197512 4 6 0 -1.123365 0.161377 0.165098 5 1 0 -0.426842 1.026103 0.490399 6 6 0 -0.427113 -1.173799 0.187284 7 1 0 -0.630546 -1.646002 1.142758 8 1 0 -0.869858 -1.761630 -0.604911 9 6 0 1.151735 -1.112371 -0.012039 10 1 0 1.432907 -1.746591 -0.842620 11 1 0 1.603149 -1.514544 0.900112 12 6 0 1.694061 0.298339 -0.337506 13 1 0 2.561266 0.380835 -0.970610 14 6 0 1.079999 1.450980 0.198244 15 1 0 1.239386 1.793401 1.215585 16 1 0 0.662656 2.223879 -0.474540 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4629928 2.6779596 1.9292010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9772346289 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) = -231.531871896 A.U. after 14 cycles Convg = 0.4958D-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 -0.005374615 -0.001974534 -0.000932316 2 1 -0.004956471 -0.002807952 0.001839668 3 1 -0.000636808 -0.002339040 -0.002203989 4 6 0.029652473 0.007037029 0.021701821 5 1 -0.031441585 -0.037745081 -0.036657731 6 6 -0.003277159 0.003671865 0.010584161 7 1 -0.001938588 0.001394855 -0.001824805 8 1 0.002390873 0.002580105 -0.007218278 9 6 0.034416096 0.002974336 0.009398441 10 1 0.002237652 0.000153908 -0.001351410 11 1 -0.005616128 0.000980908 -0.002765241 12 6 0.015630967 -0.040435350 0.022585316 13 1 -0.043590127 -0.004330475 0.003799225 14 6 0.000838543 0.074000559 -0.000303048 15 1 -0.014732589 -0.037327310 -0.021125885 16 1 0.026397466 0.034166175 0.004474070 ------------------------------------------------------------------- Cartesian Forces: Max 0.074000559 RMS 0.020674008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044123725 RMS 0.011187311 Search for a local minimum. Step number 4 out of a maximum of 90 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 0.500 Quartic linear search produced a step of 1.00045. Iteration 1 RMS(Cart)= 0.06495742 RMS(Int)= 0.00369539 Iteration 2 RMS(Cart)= 0.00406543 RMS(Int)= 0.00096254 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00096244 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02775 0.00290 0.00212 0.00000 0.00212 2.02988 R2 2.03054 -0.00126 0.00315 0.00000 0.00315 2.03369 R3 2.47083 0.01215 -0.03332 0.00000 -0.03332 2.43751 R4 2.18647 -0.02791 0.06080 0.00000 0.06076 2.24723 R5 2.84588 -0.00110 -0.02441 0.00000 -0.02499 2.82088 R6 3.00962 0.04123 0.21440 0.00000 0.21439 3.22401 R7 2.05041 -0.00118 0.01050 0.00000 0.01050 2.06091 R8 2.04330 0.00137 0.00787 0.00000 0.00787 2.05117 R9 3.00951 -0.00479 0.03649 0.00000 0.03633 3.04584 R10 2.04506 -0.00043 0.00852 0.00000 0.00852 2.05359 R11 2.06797 -0.00387 0.01699 0.00000 0.01699 2.08495 R12 2.92154 -0.01154 0.00471 0.00000 0.00521 2.92675 R13 2.03501 -0.00082 0.00481 0.00000 0.00481 2.03982 R14 2.66758 -0.04412 0.03974 0.00000 0.04003 2.70761 R15 2.05071 -0.00488 0.01061 0.00000 0.01061 2.06133 R16 2.09085 -0.01379 0.02545 0.00000 0.02545 2.11630 A1 2.06016 -0.00507 -0.01266 0.00000 -0.01267 2.04749 A2 2.10082 0.00524 0.00237 0.00000 0.00236 2.10318 A3 2.12214 -0.00017 0.01025 0.00000 0.01024 2.13238 A4 2.09788 0.00698 0.00121 0.00000 0.00125 2.09913 A5 2.22356 0.00044 0.04760 0.00000 0.04752 2.27108 A6 1.96075 -0.00751 -0.04940 0.00000 -0.04961 1.91114 A7 2.37082 0.00362 0.03481 0.00000 0.03490 2.40573 A8 1.88823 0.00209 -0.00823 0.00000 -0.00826 1.87997 A9 1.85656 0.00388 -0.02000 0.00000 -0.02000 1.83656 A10 2.00678 -0.00020 0.03489 0.00000 0.03427 2.04105 A11 1.90901 -0.00149 -0.00092 0.00000 -0.00126 1.90776 A12 1.88902 -0.00101 -0.00766 0.00000 -0.00730 1.88172 A13 1.91263 -0.00327 0.00097 0.00000 0.00118 1.91381 A14 1.90819 -0.00382 -0.00078 0.00000 -0.00067 1.90752 A15 1.86550 0.00253 -0.01752 0.00000 -0.01840 1.84709 A16 1.99250 0.00134 0.03083 0.00000 0.03136 2.02386 A17 1.89355 -0.00190 -0.00630 0.00000 -0.00629 1.88726 A18 1.85672 0.00107 -0.02008 0.00000 -0.02024 1.83648 A19 1.94563 0.00042 0.01281 0.00000 0.01271 1.95834 A20 2.06708 -0.00654 -0.01039 0.00000 -0.01072 2.05636 A21 2.10899 0.00842 0.00593 0.00000 0.00652 2.11550 A22 2.10701 -0.00188 0.00439 0.00000 0.00408 2.11109 A23 1.83730 -0.00737 -0.05314 0.00000 -0.05277 1.78454 A24 1.62199 -0.01748 -0.05937 0.00000 -0.05987 1.56212 A25 1.51178 0.02276 0.16861 0.00000 0.16815 1.67993 A26 2.15263 0.00602 0.01537 0.00000 0.01087 2.16350 A27 2.09867 -0.00494 0.00135 0.00000 0.00214 2.10081 A28 1.98781 0.00000 -0.03059 0.00000 -0.02928 1.95853 D1 3.08202 -0.00224 -0.02246 0.00000 -0.02287 3.05915 D2 -0.00793 0.00009 -0.00249 0.00000 -0.00208 -0.01001 D3 -0.04631 -0.00276 -0.01756 0.00000 -0.01797 -0.06428 D4 -3.13626 -0.00044 0.00241 0.00000 0.00282 -3.13344 D5 -2.34592 0.00030 0.00590 0.00000 0.00404 -2.34189 D6 0.75132 -0.00154 -0.00967 0.00000 -0.01035 0.74097 D7 -1.53716 -0.00019 0.00628 0.00000 0.00590 -1.53126 D8 0.51225 0.00115 -0.00985 0.00000 -0.00969 0.50256 D9 2.63261 -0.00030 -0.00088 0.00000 -0.00141 2.63120 D10 1.65269 0.00164 0.02426 0.00000 0.02400 1.67669 D11 -2.58108 0.00298 0.00813 0.00000 0.00841 -2.57268 D12 -0.46072 0.00152 0.01710 0.00000 0.01669 -0.44404 D13 -0.29006 0.00016 -0.01056 0.00000 -0.00802 -0.29807 D14 -2.48500 0.00217 0.01570 0.00000 0.00992 -2.47508 D15 1.81233 0.00076 0.03550 0.00000 0.03581 1.84815 D16 -2.17880 0.00046 0.00367 0.00000 0.00355 -2.17525 D17 2.05812 0.00330 0.02141 0.00000 0.02121 2.07933 D18 -0.10167 -0.00001 -0.00244 0.00000 -0.00232 -0.10399 D19 1.99140 -0.00135 -0.00318 0.00000 -0.00327 1.98813 D20 -0.05487 0.00149 0.01456 0.00000 0.01438 -0.04048 D21 -2.21466 -0.00182 -0.00929 0.00000 -0.00915 -2.22380 D22 -0.08920 0.00293 0.00192 0.00000 0.00186 -0.08734 D23 -2.13546 0.00577 0.01967 0.00000 0.01952 -2.11594 D24 1.98793 0.00246 -0.00419 0.00000 -0.00401 1.98392 D25 -2.58212 0.00680 0.00627 0.00000 0.00635 -2.57577 D26 0.57586 0.00680 0.01264 0.00000 0.01298 0.58884 D27 -0.47608 0.00358 0.01039 0.00000 0.01015 -0.46593 D28 2.68190 0.00358 0.01677 0.00000 0.01678 2.69868 D29 1.58506 0.00217 -0.00222 0.00000 -0.00284 1.58223 D30 -1.54014 0.00216 0.00415 0.00000 0.00379 -1.53635 D31 -0.44138 -0.00611 0.00600 0.00000 0.00505 -0.43633 D32 1.37494 -0.03125 -0.10419 0.00000 -0.10458 1.27036 D33 -2.10070 -0.02737 -0.16516 0.00000 -0.16568 -2.26639 D34 2.71697 -0.00607 0.01260 0.00000 0.01202 2.72900 D35 -1.74989 -0.03122 -0.09758 0.00000 -0.09760 -1.84750 D36 1.05765 -0.02733 -0.15855 0.00000 -0.15871 0.89894 Item Value Threshold Converged? Maximum Force 0.044124 0.000450 NO RMS Force 0.011187 0.000300 NO Maximum Displacement 0.367021 0.001800 NO RMS Displacement 0.066797 0.001200 NO Predicted change in Energy=-1.720697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989996 -3.287647 1.414371 2 1 0 -3.696242 -3.645278 0.688322 3 1 0 -3.095776 -3.645143 2.423916 4 6 0 -2.070930 -2.448392 1.075623 5 1 0 -1.344134 -1.990946 1.898220 6 6 0 -1.770390 -1.834710 -0.251541 7 1 0 -1.096141 -2.507212 -0.783058 8 1 0 -2.722909 -1.797443 -0.770660 9 6 0 -1.099751 -0.369091 -0.243417 10 1 0 -1.709313 0.307976 -0.835831 11 1 0 -0.124126 -0.481735 -0.746170 12 6 0 -0.968986 0.308924 1.142901 13 1 0 -1.048703 1.384489 1.187194 14 6 0 -0.721546 -0.461102 2.325594 15 1 0 0.236489 -0.927024 2.559998 16 1 0 -1.358041 -0.320433 3.236229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.076184 1.836531 0.000000 4 C 1.289877 2.055280 2.073744 0.000000 5 H 2.150444 3.119788 2.465964 1.189183 0.000000 6 C 2.524625 2.805424 3.491760 1.492748 2.197175 7 H 3.004074 3.196979 3.946911 2.099611 2.741766 8 H 2.658272 2.547646 3.709224 2.063389 3.010213 9 C 3.852176 4.282908 4.672397 2.646989 2.697544 10 H 4.430808 4.679651 5.308048 3.373720 3.590742 11 H 4.555688 4.982547 5.374691 3.313113 3.280081 12 C 4.134430 4.824964 4.668928 2.970118 2.449622 13 H 5.064493 5.705864 5.569308 3.968422 3.462138 14 C 3.737052 4.654938 3.973003 2.707876 1.706074 15 H 4.158751 5.134048 4.302404 3.137215 2.016990 16 H 3.845362 4.797250 3.838395 3.115228 2.140345 6 7 8 9 10 6 C 0.000000 7 H 1.090586 0.000000 8 H 1.085434 1.774908 0.000000 9 C 1.611789 2.205173 2.225492 0.000000 10 H 2.221762 2.881674 2.337608 1.086711 0.000000 11 H 2.187552 2.246938 2.912964 1.103311 1.773274 12 C 2.679904 3.414104 3.342864 1.548767 2.112691 13 H 3.599172 4.362279 4.094002 2.263691 2.384936 14 C 3.102983 3.740401 3.921486 2.598330 3.400260 15 H 3.571584 3.930511 4.539708 3.155307 4.104026 16 H 3.824606 4.583150 4.483256 3.489558 4.135210 11 12 13 14 15 11 H 0.000000 12 C 2.215292 0.000000 13 H 2.841748 1.079424 0.000000 14 C 3.129388 1.432805 2.192987 0.000000 15 H 3.355454 2.233586 2.979832 1.090807 0.000000 16 H 4.172298 2.220243 2.683466 1.119897 1.835148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378401 0.480781 -0.215008 2 1 0 -3.045823 -0.275702 -0.583939 3 1 0 -2.745355 1.492087 -0.187093 4 6 0 -1.182030 0.173659 0.156685 5 1 0 -0.419227 1.024817 0.485042 6 6 0 -0.493006 -1.150287 0.183283 7 1 0 -0.714871 -1.620637 1.141889 8 1 0 -0.951860 -1.726535 -0.613936 9 6 0 1.107817 -1.144380 -0.004311 10 1 0 1.374310 -1.791706 -0.835509 11 1 0 1.520735 -1.584157 0.919480 12 6 0 1.746463 0.227055 -0.335939 13 1 0 2.624398 0.235292 -0.963886 14 6 0 1.208907 1.444293 0.195377 15 1 0 1.305957 1.749214 1.238193 16 1 0 0.993237 2.310599 -0.480766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4148110 2.5457935 1.8541293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4469319085 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) = -231.550860990 A.U. after 14 cycles Convg = 0.4409D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024773945 -0.018982330 0.002263441 2 1 -0.004153897 -0.003578181 0.001421792 3 1 0.000142212 -0.000759419 -0.003156480 4 6 0.065958862 0.042124414 0.040910148 5 1 -0.039652207 -0.038037162 -0.038594120 6 6 -0.007237092 0.003451889 -0.001448455 7 1 -0.003915482 0.004720169 -0.000994402 8 1 0.005815254 0.004639873 -0.009260670 9 6 0.029096160 -0.000409006 0.006532967 10 1 0.003017124 -0.003959702 -0.001464364 11 1 -0.010094261 0.003316460 0.002829878 12 6 0.020953539 -0.057892741 0.041603923 13 1 -0.038937240 -0.006510499 0.005177587 14 6 -0.004250884 0.079184628 -0.012098415 15 1 -0.020760266 -0.030769462 -0.020820314 16 1 0.028792124 0.023461070 -0.012902516 ------------------------------------------------------------------- Cartesian Forces: Max 0.079184628 RMS 0.025621881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070198781 RMS 0.013517761 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.830 Quartic linear search produced a step of 1.00041. Iteration 1 RMS(Cart)= 0.06520875 RMS(Int)= 0.00369845 Iteration 2 RMS(Cart)= 0.00394702 RMS(Int)= 0.00097502 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00097494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00296 0.00212 0.00000 0.00212 2.03200 R2 2.03369 -0.00272 0.00316 0.00000 0.00316 2.03685 R3 2.43751 0.03582 -0.03333 0.00000 -0.03333 2.40418 R4 2.24723 -0.04718 0.06079 0.00000 0.06070 2.30793 R5 2.82088 0.00582 -0.02500 0.00000 -0.02550 2.79539 R6 3.22401 0.02542 0.21448 0.00000 0.21444 3.43845 R7 2.06091 -0.00485 0.01050 0.00000 0.01050 2.07141 R8 2.05117 -0.00051 0.00788 0.00000 0.00788 2.05905 R9 3.04584 -0.01531 0.03634 0.00000 0.03623 3.08207 R10 2.05359 -0.00336 0.00853 0.00000 0.00853 2.06211 R11 2.08495 -0.01055 0.01700 0.00000 0.01700 2.10195 R12 2.92675 -0.01399 0.00521 0.00000 0.00565 2.93240 R13 2.03982 -0.00340 0.00481 0.00000 0.00481 2.04462 R14 2.70761 -0.07020 0.04005 0.00000 0.04032 2.74793 R15 2.06133 -0.00956 0.01062 0.00000 0.01062 2.07194 R16 2.11630 -0.02391 0.02546 0.00000 0.02546 2.14176 A1 2.04749 -0.00407 -0.01267 0.00000 -0.01268 2.03481 A2 2.10318 0.00572 0.00236 0.00000 0.00236 2.10553 A3 2.13238 -0.00164 0.01025 0.00000 0.01024 2.14263 A4 2.09913 0.00726 0.00125 0.00000 0.00140 2.10053 A5 2.27108 -0.00836 0.04754 0.00000 0.04753 2.31861 A6 1.91114 0.00104 -0.04963 0.00000 -0.05000 1.86114 A7 2.40573 -0.00196 0.03492 0.00000 0.03507 2.44079 A8 1.87997 0.00515 -0.00826 0.00000 -0.00834 1.87163 A9 1.83656 0.01020 -0.02001 0.00000 -0.02000 1.81656 A10 2.04105 -0.00942 0.03429 0.00000 0.03373 2.07478 A11 1.90776 -0.00276 -0.00126 0.00000 -0.00157 1.90619 A12 1.88172 0.00089 -0.00730 0.00000 -0.00696 1.87475 A13 1.91381 -0.00378 0.00118 0.00000 0.00135 1.91516 A14 1.90752 -0.00545 -0.00067 0.00000 -0.00058 1.90694 A15 1.84709 0.00515 -0.01841 0.00000 -0.01922 1.82787 A16 2.02386 -0.00083 0.03137 0.00000 0.03180 2.05565 A17 1.88726 -0.00193 -0.00629 0.00000 -0.00629 1.88098 A18 1.83648 0.00425 -0.02025 0.00000 -0.02039 1.81609 A19 1.95834 -0.00170 0.01272 0.00000 0.01265 1.97099 A20 2.05636 -0.00729 -0.01072 0.00000 -0.01108 2.04528 A21 2.11550 0.01322 0.00652 0.00000 0.00718 2.12268 A22 2.11109 -0.00593 0.00408 0.00000 0.00374 2.11483 A23 1.78454 -0.00350 -0.05279 0.00000 -0.05251 1.73202 A24 1.56212 -0.01590 -0.05989 0.00000 -0.06006 1.50206 A25 1.67993 0.01579 0.16822 0.00000 0.16744 1.84738 A26 2.16350 0.00430 0.01088 0.00000 0.00664 2.17014 A27 2.10081 -0.00628 0.00214 0.00000 0.00185 2.10266 A28 1.95853 0.00378 -0.02929 0.00000 -0.02733 1.93120 D1 3.05915 -0.00066 -0.02288 0.00000 -0.02321 3.03594 D2 -0.01001 0.00048 -0.00208 0.00000 -0.00175 -0.01176 D3 -0.06428 -0.00172 -0.01798 0.00000 -0.01831 -0.08259 D4 -3.13344 -0.00059 0.00282 0.00000 0.00315 -3.13029 D5 -2.34189 -0.00017 0.00404 0.00000 0.00233 -2.33955 D6 0.74097 -0.00152 -0.01036 0.00000 -0.01073 0.73024 D7 -1.53126 -0.00139 0.00590 0.00000 0.00554 -1.52572 D8 0.50256 0.00286 -0.00970 0.00000 -0.00954 0.49302 D9 2.63120 -0.00018 -0.00141 0.00000 -0.00192 2.62928 D10 1.67669 -0.00061 0.02401 0.00000 0.02372 1.70041 D11 -2.57268 0.00364 0.00841 0.00000 0.00864 -2.56404 D12 -0.44404 0.00060 0.01669 0.00000 0.01626 -0.42777 D13 -0.29807 0.00191 -0.00802 0.00000 -0.00593 -0.30401 D14 -2.47508 0.00206 0.00993 0.00000 0.00387 -2.47121 D15 1.84815 -0.00048 0.03583 0.00000 0.03770 1.88585 D16 -2.17525 -0.00076 0.00355 0.00000 0.00344 -2.17180 D17 2.07933 0.00142 0.02122 0.00000 0.02100 2.10033 D18 -0.10399 0.00013 -0.00232 0.00000 -0.00226 -0.10625 D19 1.98813 -0.00177 -0.00328 0.00000 -0.00336 1.98476 D20 -0.04048 0.00041 0.01439 0.00000 0.01419 -0.02629 D21 -2.22380 -0.00088 -0.00915 0.00000 -0.00907 -2.23287 D22 -0.08734 0.00316 0.00186 0.00000 0.00183 -0.08551 D23 -2.11594 0.00534 0.01953 0.00000 0.01938 -2.09656 D24 1.98392 0.00405 -0.00401 0.00000 -0.00388 1.98005 D25 -2.57577 0.00706 0.00635 0.00000 0.00659 -2.56918 D26 0.58884 0.00674 0.01298 0.00000 0.01339 0.60223 D27 -0.46593 0.00275 0.01015 0.00000 0.00997 -0.45596 D28 2.69868 0.00243 0.01678 0.00000 0.01676 2.71544 D29 1.58223 0.00211 -0.00284 0.00000 -0.00338 1.57885 D30 -1.53635 0.00180 0.00379 0.00000 0.00342 -1.53293 D31 -0.43633 -0.00717 0.00505 0.00000 0.00433 -0.43201 D32 1.27036 -0.02811 -0.10462 0.00000 -0.10473 1.16563 D33 -2.26639 -0.02172 -0.16575 0.00000 -0.16623 -2.43262 D34 2.72900 -0.00749 0.01203 0.00000 0.01158 2.74058 D35 -1.84750 -0.02843 -0.09764 0.00000 -0.09748 -1.94497 D36 0.89894 -0.02204 -0.15877 0.00000 -0.15897 0.73997 Item Value Threshold Converged? Maximum Force 0.070199 0.000450 NO RMS Force 0.013518 0.000300 NO Maximum Displacement 0.362291 0.001800 NO RMS Displacement 0.066916 0.001200 NO Predicted change in Energy=-5.730611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010290 -3.341855 1.374841 2 1 0 -3.725848 -3.698980 0.656033 3 1 0 -3.111950 -3.712551 2.381826 4 6 0 -2.113293 -2.505566 1.036300 5 1 0 -1.373447 -2.019643 1.877784 6 6 0 -1.782102 -1.850318 -0.247895 7 1 0 -1.099064 -2.517484 -0.786303 8 1 0 -2.733608 -1.808143 -0.777130 9 6 0 -1.099546 -0.369253 -0.223429 10 1 0 -1.705778 0.316323 -0.817764 11 1 0 -0.124782 -0.498459 -0.743393 12 6 0 -0.963015 0.341595 1.149161 13 1 0 -1.043587 1.420529 1.157266 14 6 0 -0.699930 -0.402701 2.370366 15 1 0 0.233114 -0.939543 2.578639 16 1 0 -1.227368 -0.128717 3.335390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075289 0.000000 3 H 1.077854 1.831780 0.000000 4 C 1.272239 2.041855 2.065083 0.000000 5 H 2.163435 3.137935 2.478385 1.221306 0.000000 6 C 2.523172 2.830686 3.485949 1.479255 2.171216 7 H 3.000486 3.221220 3.939154 2.085829 2.724057 8 H 2.657029 2.571723 3.707953 2.039538 2.990541 9 C 3.878372 4.331050 4.691989 2.679260 2.685870 10 H 4.459993 4.730266 5.333528 3.400982 3.582340 11 H 4.571430 5.016911 5.387073 3.339156 3.277763 12 C 4.220198 4.919620 4.751156 3.072817 2.504953 13 H 5.157088 5.801304 5.667996 4.071011 3.530260 14 C 3.868780 4.791720 4.095496 2.863455 1.819551 15 H 4.211876 5.194640 4.349455 3.215099 2.058847 16 H 4.164951 5.115480 4.159904 3.423462 2.391977 6 7 8 9 10 6 C 0.000000 7 H 1.096145 0.000000 8 H 1.089601 1.781848 0.000000 9 C 1.630962 2.220748 2.246586 0.000000 10 H 2.241631 2.898198 2.360390 1.091223 0.000000 11 H 2.195393 2.242215 2.919312 1.112305 1.780154 12 C 2.725281 3.455266 3.386292 1.551757 2.102649 13 H 3.635702 4.391866 4.125819 2.261143 2.357650 14 C 3.181507 3.820494 4.002230 2.624611 3.419488 15 H 3.588859 3.948092 4.562575 3.154806 4.107561 16 H 4.013922 4.765608 4.690634 3.569227 4.204239 11 12 13 14 15 11 H 0.000000 12 C 2.233850 0.000000 13 H 2.852932 1.081969 0.000000 14 C 3.167879 1.454142 2.216726 0.000000 15 H 3.370244 2.261735 3.036479 1.096425 0.000000 16 H 4.241329 2.251815 2.679209 1.133370 1.833880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406945 0.544331 -0.214424 2 1 0 -3.107545 -0.176726 -0.595845 3 1 0 -2.740317 1.568713 -0.178704 4 6 0 -1.240805 0.186782 0.147333 5 1 0 -0.412983 1.022678 0.475324 6 6 0 -0.555516 -1.123735 0.180750 7 1 0 -0.794034 -1.590545 1.143419 8 1 0 -1.029049 -1.691001 -0.620003 9 6 0 1.065204 -1.169779 0.004159 10 1 0 1.318138 -1.830672 -0.826510 11 1 0 1.438298 -1.642090 0.939544 12 6 0 1.793767 0.157647 -0.335084 13 1 0 2.676221 0.092066 -0.957683 14 6 0 1.336322 1.434164 0.190062 15 1 0 1.365244 1.713026 1.250037 16 1 0 1.333863 2.358084 -0.466363 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3883057 2.4197286 1.7829484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1470698518 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) = -231.557625179 A.U. after 14 cycles Convg = 0.3725D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045517282 -0.038008425 0.006994238 2 1 -0.003320596 -0.004236582 0.000923485 3 1 0.000801906 0.000770920 -0.004054406 4 6 0.099796173 0.075538942 0.057219805 5 1 -0.045520939 -0.041455076 -0.040000603 6 6 -0.010536757 0.003808809 -0.014783185 7 1 -0.005781602 0.007927025 -0.000147501 8 1 0.009099810 0.006807380 -0.011210483 9 6 0.023739805 -0.003351519 0.003226368 10 1 0.003640438 -0.008073270 -0.001623144 11 1 -0.014105884 0.005721547 0.008203801 12 6 0.025881929 -0.070974818 0.059257133 13 1 -0.034101470 -0.008620714 0.006648234 14 6 -0.004950351 0.085724028 -0.023480342 15 1 -0.026034977 -0.024362084 -0.020041437 16 1 0.026909798 0.012783837 -0.027131962 ------------------------------------------------------------------- Cartesian Forces: Max 0.099796173 RMS 0.032699669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092592118 RMS 0.017282147 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.00248 0.00524 0.00996 0.01384 0.01611 Eigenvalues --- 0.02683 0.02684 0.03257 0.03314 0.03956 Eigenvalues --- 0.05241 0.05584 0.06204 0.08801 0.09919 Eigenvalues --- 0.10306 0.10323 0.11781 0.12573 0.13454 Eigenvalues --- 0.15998 0.16006 0.16027 0.17772 0.18799 Eigenvalues --- 0.21593 0.22667 0.27463 0.27885 0.28951 Eigenvalues --- 0.35956 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37886 Eigenvalues --- 0.52478 0.620731000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54896487D-02. Quartic linear search produced a step of 0.13316. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.05015946 RMS(Int)= 0.00222862 Iteration 2 RMS(Cart)= 0.00231040 RMS(Int)= 0.00067859 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00067857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00300 0.00028 0.00480 0.00509 2.03709 R2 2.03685 -0.00413 0.00042 -0.00582 -0.00540 2.03144 R3 2.40418 0.06216 -0.00444 0.06028 0.05584 2.46002 R4 2.30793 -0.06244 0.00808 -0.09372 -0.08594 2.22199 R5 2.79539 0.01380 -0.00340 0.02651 0.02303 2.81842 R6 3.43845 0.01450 0.02856 0.04267 0.07096 3.50941 R7 2.07141 -0.00835 0.00140 -0.01148 -0.01008 2.06134 R8 2.05905 -0.00224 0.00105 -0.00272 -0.00167 2.05738 R9 3.08207 -0.02438 0.00482 -0.04005 -0.03500 3.04707 R10 2.06211 -0.00621 0.00114 -0.00837 -0.00723 2.05488 R11 2.10195 -0.01686 0.00226 -0.02356 -0.02130 2.08065 R12 2.93240 -0.01554 0.00075 -0.03339 -0.03235 2.90005 R13 2.04462 -0.00601 0.00064 -0.00800 -0.00736 2.03726 R14 2.74793 -0.09259 0.00537 -0.10215 -0.09665 2.65128 R15 2.07194 -0.01403 0.00141 -0.02006 -0.01865 2.05330 R16 2.14176 -0.03253 0.00339 -0.04806 -0.04467 2.09709 A1 2.03481 -0.00308 -0.00169 -0.01088 -0.01258 2.02223 A2 2.10553 0.00599 0.00031 0.01875 0.01905 2.12458 A3 2.14263 -0.00288 0.00136 -0.00767 -0.00632 2.13631 A4 2.10053 0.00717 0.00019 0.01847 0.01852 2.11904 A5 2.31861 -0.01615 0.00633 -0.03415 -0.02803 2.29058 A6 1.86114 0.00893 -0.00666 0.01605 0.00969 1.87082 A7 2.44079 -0.00764 0.00467 -0.00762 -0.00413 2.43666 A8 1.87163 0.00816 -0.00111 0.02029 0.01939 1.89102 A9 1.81656 0.01645 -0.00266 0.04998 0.04661 1.86317 A10 2.07478 -0.01800 0.00449 -0.02872 -0.02404 2.05075 A11 1.90619 -0.00383 -0.00021 -0.01290 -0.01385 1.89234 A12 1.87475 0.00249 -0.00093 -0.00002 -0.00105 1.87370 A13 1.91516 -0.00454 0.00018 -0.02745 -0.02687 1.88828 A14 1.90694 -0.00738 -0.00008 -0.03024 -0.03060 1.87634 A15 1.82787 0.00735 -0.00256 0.03219 0.02972 1.85760 A16 2.05565 -0.00186 0.00423 -0.01092 -0.00629 2.04936 A17 1.88098 -0.00186 -0.00084 -0.01008 -0.01065 1.87033 A18 1.81609 0.00715 -0.00272 0.01750 0.01485 1.83094 A19 1.97099 -0.00412 0.00168 -0.00178 -0.00079 1.97020 A20 2.04528 -0.00790 -0.00148 -0.01477 -0.01590 2.02939 A21 2.12268 0.01788 0.00096 0.03208 0.03222 2.15490 A22 2.11483 -0.00997 0.00050 -0.01688 -0.01603 2.09880 A23 1.73202 -0.00048 -0.00699 -0.02576 -0.03251 1.69951 A24 1.50206 -0.01469 -0.00800 -0.07513 -0.08227 1.41979 A25 1.84738 0.01076 0.02230 0.06231 0.08453 1.93191 A26 2.17014 0.00329 0.00088 0.01792 0.01608 2.18622 A27 2.10266 -0.00789 0.00025 -0.02103 -0.02019 2.08247 A28 1.93120 0.00702 -0.00364 0.02211 0.01961 1.95080 D1 3.03594 0.00084 -0.00309 0.00657 0.00317 3.03911 D2 -0.01176 0.00086 -0.00023 -0.00049 -0.00041 -0.01217 D3 -0.08259 -0.00071 -0.00244 -0.00372 -0.00646 -0.08905 D4 -3.13029 -0.00069 0.00042 -0.01077 -0.01005 -3.14034 D5 -2.33955 -0.00047 0.00031 -0.00912 -0.00979 -2.34935 D6 0.73024 -0.00176 -0.00143 -0.00636 -0.00904 0.72120 D7 -1.52572 -0.00250 0.00074 -0.00833 -0.00793 -1.53365 D8 0.49302 0.00430 -0.00127 0.00899 0.00813 0.50115 D9 2.62928 0.00005 -0.00026 -0.00503 -0.00553 2.62375 D10 1.70041 -0.00261 0.00316 -0.01519 -0.01181 1.68860 D11 -2.56404 0.00419 0.00115 0.00213 0.00425 -2.55979 D12 -0.42777 -0.00006 0.00217 -0.01189 -0.00941 -0.43719 D13 -0.30401 0.00309 -0.00079 0.03992 0.03948 -0.26452 D14 -2.47121 0.00197 0.00052 0.03372 0.03045 -2.44076 D15 1.88585 -0.00160 0.00502 0.02957 0.03504 1.92089 D16 -2.17180 -0.00209 0.00046 0.00162 0.00233 -2.16947 D17 2.10033 -0.00033 0.00280 0.01060 0.01397 2.11430 D18 -0.10625 0.00027 -0.00030 -0.00653 -0.00598 -0.11223 D19 1.98476 -0.00235 -0.00045 -0.00522 -0.00574 1.97902 D20 -0.02629 -0.00060 0.00189 0.00375 0.00590 -0.02039 D21 -2.23287 0.00000 -0.00121 -0.01337 -0.01406 -2.24692 D22 -0.08551 0.00331 0.00024 0.02542 0.02561 -0.05990 D23 -2.09656 0.00506 0.00258 0.03440 0.03725 -2.05931 D24 1.98005 0.00566 -0.00052 0.01728 0.01729 1.99734 D25 -2.56918 0.00699 0.00088 0.07657 0.07759 -2.49158 D26 0.60223 0.00648 0.00178 0.06076 0.06308 0.66531 D27 -0.45596 0.00186 0.00133 0.04448 0.04586 -0.41010 D28 2.71544 0.00134 0.00223 0.02866 0.03135 2.74679 D29 1.57885 0.00189 -0.00045 0.04205 0.04166 1.62051 D30 -1.53293 0.00137 0.00046 0.02624 0.02716 -1.50578 D31 -0.43201 -0.00752 0.00058 -0.06379 -0.06346 -0.49547 D32 1.16563 -0.02525 -0.01395 -0.17027 -0.18470 0.98093 D33 -2.43262 -0.01703 -0.02214 -0.11327 -0.13576 -2.56837 D34 2.74058 -0.00812 0.00154 -0.08031 -0.07857 2.66201 D35 -1.94497 -0.02585 -0.01298 -0.18679 -0.19981 -2.14478 D36 0.73997 -0.01763 -0.02117 -0.12979 -0.15086 0.58911 Item Value Threshold Converged? Maximum Force 0.092592 0.000450 NO RMS Force 0.017282 0.000300 NO Maximum Displacement 0.193930 0.001800 NO RMS Displacement 0.050279 0.001200 NO Predicted change in Energy=-3.618975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030698 -3.341460 1.378702 2 1 0 -3.745250 -3.699757 0.655459 3 1 0 -3.146097 -3.718820 2.378650 4 6 0 -2.097452 -2.492914 1.056717 5 1 0 -1.385350 -2.027844 1.868623 6 6 0 -1.761137 -1.848644 -0.245670 7 1 0 -1.076582 -2.503720 -0.786161 8 1 0 -2.689293 -1.779584 -0.810527 9 6 0 -1.089449 -0.383478 -0.200025 10 1 0 -1.709493 0.279411 -0.798818 11 1 0 -0.118261 -0.470003 -0.711479 12 6 0 -0.984228 0.303406 1.168271 13 1 0 -1.143349 1.369601 1.180542 14 6 0 -0.681429 -0.379788 2.355687 15 1 0 0.202320 -0.990105 2.520331 16 1 0 -1.124744 -0.031069 3.311391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077980 0.000000 3 H 1.074994 1.824482 0.000000 4 C 1.301789 2.081518 2.085667 0.000000 5 H 2.161662 3.136269 2.493944 1.175827 0.000000 6 C 2.545362 2.859258 3.507523 1.491443 2.154892 7 H 3.034306 3.260454 3.971824 2.106773 2.714714 8 H 2.710856 2.636518 3.760340 2.084638 2.989941 9 C 3.874337 4.333917 4.690828 2.654277 2.659098 10 H 4.426950 4.700320 5.305279 3.358468 3.541714 11 H 4.593083 5.045282 5.410313 3.337046 3.269451 12 C 4.185376 4.889942 4.724086 3.011829 2.467005 13 H 5.078922 5.722236 5.598078 3.980535 3.474859 14 C 3.904493 4.827004 4.150210 2.856177 1.857101 15 H 4.157474 5.138411 4.321788 3.112804 2.005572 16 H 4.280962 5.232618 4.307595 3.477124 2.477217 6 7 8 9 10 6 C 0.000000 7 H 1.090813 0.000000 8 H 1.088718 1.767995 0.000000 9 C 1.612439 2.199806 2.209372 0.000000 10 H 2.199377 2.854217 2.280264 1.087396 0.000000 11 H 2.194691 2.249435 2.887043 1.101035 1.761042 12 C 2.689635 3.421738 3.340919 1.534639 2.096671 13 H 3.573911 4.344536 4.033815 2.232075 2.329571 14 C 3.176534 3.812931 4.001982 2.588081 3.382657 15 H 3.499002 3.854803 4.480995 3.071971 4.035276 16 H 4.044904 4.786048 4.742924 3.529232 4.163189 11 12 13 14 15 11 H 0.000000 12 C 2.209417 0.000000 13 H 2.831023 1.078073 0.000000 14 C 3.119745 1.402996 2.157474 0.000000 15 H 3.289054 2.215656 3.028872 1.086557 0.000000 16 H 4.170030 2.173609 2.550046 1.109730 1.818412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415299 0.555545 -0.220357 2 1 0 -3.121939 -0.163261 -0.602481 3 1 0 -2.756289 1.574350 -0.183262 4 6 0 -1.219518 0.205991 0.157234 5 1 0 -0.419375 1.006121 0.476817 6 6 0 -0.548378 -1.125540 0.188822 7 1 0 -0.774153 -1.601278 1.144108 8 1 0 -0.994690 -1.720831 -0.606000 9 6 0 1.052957 -1.156766 0.002520 10 1 0 1.272147 -1.815953 -0.834055 11 1 0 1.462536 -1.632560 0.907033 12 6 0 1.750060 0.165800 -0.343870 13 1 0 2.577970 0.103091 -1.031527 14 6 0 1.372926 1.404062 0.197308 15 1 0 1.317755 1.634541 1.257706 16 1 0 1.479549 2.321227 -0.418275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4578201 2.4330354 1.8013620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3384382046 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) = -231.598723756 A.U. after 14 cycles Convg = 0.2146D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015050305 -0.010472307 -0.004646751 2 1 0.000334345 -0.001055334 0.000725449 3 1 0.001424043 0.001174878 -0.001286412 4 6 0.056807027 0.040593781 0.048384100 5 1 -0.041274164 -0.040683395 -0.031973579 6 6 -0.009818968 0.003326061 -0.010777657 7 1 -0.003496481 0.003493548 0.000451387 8 1 0.006500550 0.002230836 -0.005591472 9 6 0.016000101 -0.000767653 -0.001131596 10 1 0.003521601 -0.003622088 -0.001914437 11 1 -0.008048521 0.002760043 0.005872325 12 6 0.023131694 -0.051420575 0.045230730 13 1 -0.029793345 -0.007207830 0.006261822 14 6 0.002098340 0.075297866 -0.017846567 15 1 -0.022685760 -0.022706014 -0.014619265 16 1 0.020349842 0.009058184 -0.017138076 ------------------------------------------------------------------- Cartesian Forces: Max 0.075297866 RMS 0.023678608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066776159 RMS 0.011961258 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.14D+00 RLast= 4.52D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.663 Quartic linear search produced a step of 1.32638. Iteration 1 RMS(Cart)= 0.06296575 RMS(Int)= 0.00816704 Iteration 2 RMS(Cart)= 0.00697576 RMS(Int)= 0.00194892 Iteration 3 RMS(Cart)= 0.00010244 RMS(Int)= 0.00194579 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00194579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03709 -0.00036 0.00674 0.00000 0.00674 2.04383 R2 2.03144 -0.00176 -0.00717 0.00000 -0.00717 2.02428 R3 2.46002 0.01499 0.07407 0.00000 0.07407 2.53409 R4 2.22199 -0.05143 -0.11399 0.00000 -0.11497 2.10702 R5 2.81842 0.00661 0.03055 0.00000 0.03045 2.84887 R6 3.50941 0.01775 0.09412 0.00000 0.09317 3.60259 R7 2.06134 -0.00452 -0.01337 0.00000 -0.01337 2.04797 R8 2.05738 -0.00250 -0.00221 0.00000 -0.00221 2.05517 R9 3.04707 -0.01464 -0.04643 0.00000 -0.04557 3.00150 R10 2.05488 -0.00316 -0.00959 0.00000 -0.00959 2.04529 R11 2.08065 -0.01004 -0.02825 0.00000 -0.02825 2.05241 R12 2.90005 -0.00691 -0.04291 0.00000 -0.04208 2.85797 R13 2.03726 -0.00266 -0.00976 0.00000 -0.00976 2.02750 R14 2.65128 -0.06678 -0.12820 0.00000 -0.12788 2.52340 R15 2.05330 -0.00791 -0.02473 0.00000 -0.02473 2.02856 R16 2.09709 -0.02004 -0.05925 0.00000 -0.05925 2.03783 A1 2.02223 0.00028 -0.01669 0.00000 -0.01673 2.00550 A2 2.12458 0.00224 0.02526 0.00000 0.02522 2.14981 A3 2.13631 -0.00251 -0.00839 0.00000 -0.00842 2.12788 A4 2.11904 0.00475 0.02456 0.00000 0.02409 2.14313 A5 2.29058 -0.01344 -0.03718 0.00000 -0.03782 2.25276 A6 1.87082 0.00869 0.01285 0.00000 0.01385 1.88468 A7 2.43666 -0.00662 -0.00548 0.00000 -0.00928 2.42738 A8 1.89102 0.00439 0.02571 0.00000 0.02618 1.91720 A9 1.86317 0.00913 0.06182 0.00000 0.05947 1.92264 A10 2.05075 -0.01234 -0.03188 0.00000 -0.03082 2.01993 A11 1.89234 -0.00305 -0.01837 0.00000 -0.02050 1.87184 A12 1.87370 0.00297 -0.00140 0.00000 -0.00183 1.87187 A13 1.88828 -0.00084 -0.03565 0.00000 -0.03446 1.85382 A14 1.87634 -0.00374 -0.04059 0.00000 -0.04138 1.83496 A15 1.85760 0.00543 0.03943 0.00000 0.03978 1.89737 A16 2.04936 -0.00231 -0.00834 0.00000 -0.00717 2.04219 A17 1.87033 -0.00145 -0.01412 0.00000 -0.01321 1.85712 A18 1.83094 0.00485 0.01970 0.00000 0.01995 1.85089 A19 1.97020 -0.00307 -0.00105 0.00000 -0.00322 1.96698 A20 2.02939 -0.00529 -0.02108 0.00000 -0.01968 2.00971 A21 2.15490 0.01321 0.04273 0.00000 0.03963 2.19452 A22 2.09880 -0.00791 -0.02126 0.00000 -0.01985 2.07895 A23 1.69951 -0.00112 -0.04312 0.00000 -0.04206 1.65746 A24 1.41979 -0.01301 -0.10912 0.00000 -0.10632 1.31347 A25 1.93191 0.00893 0.11212 0.00000 0.11174 2.04365 A26 2.18622 0.00155 0.02132 0.00000 0.01355 2.19977 A27 2.08247 -0.00423 -0.02678 0.00000 -0.02480 2.05767 A28 1.95080 0.00506 0.02601 0.00000 0.02914 1.97994 D1 3.03911 0.00096 0.00421 0.00000 0.00333 3.04244 D2 -0.01217 0.00049 -0.00054 0.00000 0.00033 -0.01184 D3 -0.08905 0.00001 -0.00857 0.00000 -0.00945 -0.09851 D4 -3.14034 -0.00046 -0.01333 0.00000 -0.01245 3.13040 D5 -2.34935 -0.00089 -0.01299 0.00000 -0.01553 -2.36488 D6 0.72120 -0.00155 -0.01199 0.00000 -0.01572 0.70548 D7 -1.53365 -0.00127 -0.01052 0.00000 -0.01143 -1.54508 D8 0.50115 0.00214 0.01079 0.00000 0.01197 0.51311 D9 2.62375 -0.00001 -0.00733 0.00000 -0.00793 2.61582 D10 1.68860 -0.00171 -0.01567 0.00000 -0.01493 1.67366 D11 -2.55979 0.00170 0.00563 0.00000 0.00846 -2.55133 D12 -0.43719 -0.00045 -0.01248 0.00000 -0.01144 -0.44862 D13 -0.26452 0.00263 0.05237 0.00000 0.05305 -0.21147 D14 -2.44076 0.00164 0.04038 0.00000 0.03019 -2.41058 D15 1.92089 0.00095 0.04648 0.00000 0.04732 1.96821 D16 -2.16947 -0.00129 0.00309 0.00000 0.00380 -2.16568 D17 2.11430 -0.00049 0.01853 0.00000 0.02032 2.13463 D18 -0.11223 0.00070 -0.00794 0.00000 -0.00543 -0.11766 D19 1.97902 -0.00089 -0.00762 0.00000 -0.00787 1.97115 D20 -0.02039 -0.00009 0.00783 0.00000 0.00865 -0.01173 D21 -2.24692 0.00109 -0.01864 0.00000 -0.01710 -2.26402 D22 -0.05990 0.00156 0.03396 0.00000 0.03379 -0.02611 D23 -2.05931 0.00236 0.04940 0.00000 0.05032 -2.00900 D24 1.99734 0.00355 0.02294 0.00000 0.02456 2.02190 D25 -2.49158 0.00539 0.10292 0.00000 0.10323 -2.38835 D26 0.66531 0.00442 0.08367 0.00000 0.08504 0.75036 D27 -0.41010 0.00286 0.06083 0.00000 0.06107 -0.34903 D28 2.74679 0.00188 0.04159 0.00000 0.04289 2.78968 D29 1.62051 0.00249 0.05526 0.00000 0.05561 1.67612 D30 -1.50578 0.00152 0.03602 0.00000 0.03743 -1.46835 D31 -0.49547 -0.00549 -0.08417 0.00000 -0.08486 -0.58032 D32 0.98093 -0.02213 -0.24498 0.00000 -0.24593 0.73499 D33 -2.56837 -0.01379 -0.18006 0.00000 -0.18105 -2.74942 D34 2.66201 -0.00653 -0.10421 0.00000 -0.10373 2.55828 D35 -2.14478 -0.02317 -0.26502 0.00000 -0.26481 -2.40959 D36 0.58911 -0.01483 -0.20010 0.00000 -0.19992 0.38918 Item Value Threshold Converged? Maximum Force 0.066776 0.000450 NO RMS Force 0.011961 0.000300 NO Maximum Displacement 0.259031 0.001800 NO RMS Displacement 0.065652 0.001200 NO Predicted change in Energy=-3.593138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056564 -3.340647 1.382669 2 1 0 -3.770169 -3.699378 0.653403 3 1 0 -3.189705 -3.727914 2.372502 4 6 0 -2.075155 -2.476494 1.085495 5 1 0 -1.400543 -2.039771 1.858391 6 6 0 -1.733892 -1.845454 -0.240422 7 1 0 -1.048299 -2.483341 -0.785908 8 1 0 -2.630066 -1.741451 -0.847722 9 6 0 -1.077034 -0.401128 -0.168060 10 1 0 -1.716292 0.230586 -0.771139 11 1 0 -0.114043 -0.430806 -0.669409 12 6 0 -1.006319 0.253787 1.193320 13 1 0 -1.268656 1.293939 1.213069 14 6 0 -0.656273 -0.349726 2.331886 15 1 0 0.150186 -1.047480 2.454771 16 1 0 -0.987671 0.090512 3.258847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081549 0.000000 3 H 1.071201 1.814677 0.000000 4 C 1.340984 2.134296 2.112975 0.000000 5 H 2.158934 3.133914 2.513014 1.114987 0.000000 6 C 2.572837 2.895235 3.534179 1.507557 2.133986 7 H 3.077471 3.310429 4.013743 2.134626 2.704283 8 H 2.777405 2.717847 3.824798 2.141388 2.987268 9 C 3.868342 4.336615 4.688852 2.621981 2.626082 10 H 4.380516 4.657504 5.265278 3.302144 3.488358 11 H 4.619159 5.079434 5.439103 3.333239 3.260923 12 C 4.142380 4.853647 4.691651 2.934020 2.420359 13 H 4.970389 5.612843 5.500339 3.857834 3.398154 14 C 3.950699 4.871737 4.222806 2.844268 1.906407 15 H 4.085494 5.064254 4.283266 2.978110 1.935218 16 H 4.424163 5.375304 4.496103 3.534912 2.582604 6 7 8 9 10 6 C 0.000000 7 H 1.083740 0.000000 8 H 1.087547 1.748202 0.000000 9 C 1.588324 2.172135 2.161090 0.000000 10 H 2.142874 2.794965 2.174804 1.082321 0.000000 11 H 2.192981 2.258164 2.842526 1.086086 1.736372 12 C 2.644200 3.378013 3.283806 1.512372 2.088947 13 H 3.490683 4.279288 3.913296 2.194878 2.295252 14 C 3.164686 3.798241 3.992826 2.535628 3.330040 15 H 3.383870 3.741665 4.372397 2.966998 3.940011 16 H 4.068132 4.794626 4.787218 3.463147 4.097719 11 12 13 14 15 11 H 0.000000 12 C 2.175910 0.000000 13 H 2.802071 1.072906 0.000000 14 C 3.050960 1.335325 2.080480 0.000000 15 H 3.195403 2.149897 3.006190 1.073469 0.000000 16 H 4.057856 2.072054 2.390062 1.078374 1.798966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427484 -0.565700 -0.225865 2 1 0 3.140543 0.151682 -0.608827 3 1 0 2.781054 -1.576088 -0.186180 4 6 0 1.191415 -0.230948 0.172016 5 1 0 0.430553 -0.986036 0.478819 6 6 0 0.536827 1.126819 0.198736 7 1 0 0.743904 1.616609 1.143044 8 1 0 0.946938 1.756158 -0.587712 9 6 0 -1.038792 1.136844 -0.001505 10 1 0 -1.212230 1.791699 -0.845603 11 1 0 -1.496258 1.617209 0.858471 12 6 0 -1.694957 -0.179887 -0.352126 13 1 0 -2.442002 -0.126721 -1.120386 14 6 0 -1.418192 -1.361776 0.204321 15 1 0 -1.254394 -1.544969 1.249284 16 1 0 -1.660821 -2.251659 -0.354364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5733574 2.4483391 1.8259174 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 220.1335976705 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) = -231.632609303 A.U. after 14 cycles Convg = 0.4723D-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 0.019688333 0.018798641 -0.014611928 2 1 0.004954771 0.002854859 0.000377668 3 1 0.001921604 0.001460358 0.002492489 4 6 -0.000480117 -0.002582287 0.024583332 5 1 -0.028557742 -0.034183874 -0.014040452 6 6 -0.008440447 0.001628173 -0.005649406 7 1 -0.000276102 -0.002653923 0.001085268 8 1 0.002093232 -0.003815846 0.000989594 9 6 0.005007703 0.002555827 -0.006726724 10 1 0.003320241 0.002929429 -0.002269408 11 1 0.000930992 -0.000675541 0.002393776 12 6 0.009557326 -0.016576287 0.006712094 13 1 -0.023289385 -0.003866853 0.005030211 14 6 0.017439156 0.047528253 0.006169242 15 1 -0.015680301 -0.020602885 -0.007417716 16 1 0.011810736 0.007201957 0.000881960 ------------------------------------------------------------------- Cartesian Forces: Max 0.047528253 RMS 0.013344012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036938641 RMS 0.007105505 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Eigenvalues --- 0.00249 0.00518 0.01037 0.01412 0.01661 Eigenvalues --- 0.02662 0.02682 0.03058 0.03416 0.03751 Eigenvalues --- 0.05347 0.05397 0.05696 0.08443 0.09789 Eigenvalues --- 0.09896 0.10305 0.11581 0.12691 0.13740 Eigenvalues --- 0.15985 0.16029 0.16129 0.17614 0.18735 Eigenvalues --- 0.21183 0.21391 0.27475 0.27943 0.28726 Eigenvalues --- 0.30953 0.37188 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37705 Eigenvalues --- 0.49802 0.636231000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56342356D-02. Quartic linear search produced a step of 0.64270. Iteration 1 RMS(Cart)= 0.07021584 RMS(Int)= 0.02716038 Iteration 2 RMS(Cart)= 0.02191900 RMS(Int)= 0.00363331 Iteration 3 RMS(Cart)= 0.00099194 RMS(Int)= 0.00346158 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00346158 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00346158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04383 -0.00447 0.00433 -0.01427 -0.00993 2.03390 R2 2.02428 0.00154 -0.00461 0.00704 0.00244 2.02671 R3 2.53409 -0.03694 0.04760 -0.09392 -0.04632 2.48777 R4 2.10702 -0.02567 -0.07389 -0.02468 -0.09973 2.00729 R5 2.84887 -0.00130 0.01957 -0.01779 0.00177 2.85064 R6 3.60259 0.02039 0.05988 0.19246 0.25090 3.85348 R7 2.04797 0.00084 -0.00859 0.00865 0.00006 2.04803 R8 2.05517 -0.00264 -0.00142 -0.00467 -0.00609 2.04907 R9 3.00150 0.00050 -0.02929 0.02462 -0.00330 2.99820 R10 2.04529 0.00101 -0.00616 0.00764 0.00147 2.04676 R11 2.05241 -0.00026 -0.01816 0.01011 -0.00805 2.04436 R12 2.85797 0.00472 -0.02704 0.03473 0.00887 2.86684 R13 2.02750 0.00204 -0.00628 0.00875 0.00248 2.02998 R14 2.52340 -0.00913 -0.08219 0.03011 -0.05191 2.47149 R15 2.02856 0.00076 -0.01590 0.01055 -0.00534 2.02322 R16 2.03783 0.00007 -0.03808 0.02395 -0.01413 2.02370 A1 2.00550 0.00446 -0.01075 0.03052 0.01974 2.02524 A2 2.14981 -0.00271 0.01621 -0.02462 -0.00843 2.14137 A3 2.12788 -0.00176 -0.00541 -0.00590 -0.01134 2.11654 A4 2.14313 0.00039 0.01548 -0.01325 0.00129 2.14442 A5 2.25276 -0.00981 -0.02430 -0.02151 -0.04695 2.20581 A6 1.88468 0.00949 0.00890 0.03676 0.04725 1.93193 A7 2.42738 -0.00338 -0.00596 -0.00938 -0.02023 2.40715 A8 1.91720 -0.00102 0.01683 -0.02143 -0.00327 1.91393 A9 1.92264 0.00019 0.03822 -0.02169 0.01452 1.93716 A10 2.01993 -0.00424 -0.01981 -0.01264 -0.03153 1.98840 A11 1.87184 -0.00130 -0.01317 -0.00053 -0.01456 1.85728 A12 1.87187 0.00366 -0.00118 0.02016 0.01813 1.89000 A13 1.85382 0.00302 -0.02215 0.03935 0.01794 1.87176 A14 1.83496 0.00186 -0.02659 0.03316 0.00515 1.84011 A15 1.89737 0.00237 0.02557 -0.01306 0.01265 1.91002 A16 2.04219 -0.00279 -0.00461 0.00835 0.00528 2.04746 A17 1.85712 -0.00111 -0.00849 -0.00194 -0.00978 1.84734 A18 1.85089 0.00106 0.01282 0.01269 0.02635 1.87724 A19 1.96698 -0.00114 -0.00207 -0.03373 -0.03807 1.92891 A20 2.00971 -0.00199 -0.01265 -0.00985 -0.02000 1.98971 A21 2.19452 0.00608 0.02547 0.03413 0.05396 2.24849 A22 2.07895 -0.00410 -0.01276 -0.02434 -0.03456 2.04439 A23 1.65746 -0.00480 -0.02703 -0.05862 -0.08263 1.57483 A24 1.31347 -0.00934 -0.06833 -0.09907 -0.16173 1.15173 A25 2.04365 0.00713 0.07182 0.09055 0.15990 2.20355 A26 2.19977 -0.00048 0.00871 0.00451 -0.00281 2.19697 A27 2.05767 0.00124 -0.01594 0.02063 0.00658 2.06424 A28 1.97994 0.00165 0.01873 -0.00126 0.02362 2.00357 D1 3.04244 0.00149 0.00214 0.03687 0.03759 3.08003 D2 -0.01184 -0.00022 0.00021 0.00181 0.00343 -0.00841 D3 -0.09851 0.00128 -0.00607 0.03634 0.02886 -0.06965 D4 3.13040 -0.00043 -0.00800 0.00128 -0.00531 3.12509 D5 -2.36488 -0.00159 -0.00998 -0.05813 -0.07263 -2.43751 D6 0.70548 -0.00098 -0.01011 -0.03165 -0.04713 0.65835 D7 -1.54508 0.00064 -0.00734 0.00407 -0.00366 -1.54874 D8 0.51311 -0.00145 0.00769 -0.02266 -0.01478 0.49834 D9 2.61582 -0.00034 -0.00510 0.00340 -0.00264 2.61318 D10 1.67366 -0.00065 -0.00960 -0.02531 -0.03309 1.64057 D11 -2.55133 -0.00274 0.00544 -0.05204 -0.04421 -2.59554 D12 -0.44862 -0.00163 -0.00735 -0.02598 -0.03207 -0.48069 D13 -0.21147 0.00266 0.03410 0.06408 0.10152 -0.10995 D14 -2.41058 0.00111 0.01940 0.03573 0.03563 -2.37495 D15 1.96821 0.00418 0.03041 0.09092 0.12412 2.09233 D16 -2.16568 -0.00044 0.00244 -0.00907 -0.00503 -2.17071 D17 2.13463 -0.00113 0.01306 -0.01724 -0.00202 2.13260 D18 -0.11766 0.00063 -0.00349 0.03531 0.03530 -0.08236 D19 1.97115 0.00094 -0.00506 0.01186 0.00686 1.97800 D20 -0.01173 0.00025 0.00556 0.00369 0.00987 -0.00187 D21 -2.26402 0.00202 -0.01099 0.05624 0.04719 -2.21684 D22 -0.02611 -0.00069 0.02172 -0.01544 0.00625 -0.01987 D23 -2.00900 -0.00138 0.03234 -0.02361 0.00926 -1.99974 D24 2.02190 0.00038 0.01579 0.02894 0.04658 2.06848 D25 -2.38835 0.00286 0.06635 0.04475 0.11133 -2.27702 D26 0.75036 0.00121 0.05466 0.01935 0.07535 0.82571 D27 -0.34903 0.00435 0.03925 0.10059 0.14058 -0.20845 D28 2.78968 0.00270 0.02756 0.07520 0.10461 2.89429 D29 1.67612 0.00306 0.03574 0.08826 0.12430 1.80042 D30 -1.46835 0.00141 0.02405 0.06287 0.08832 -1.38003 D31 -0.58032 -0.00218 -0.05454 -0.03467 -0.09125 -0.67157 D32 0.73499 -0.01723 -0.15806 -0.20079 -0.35853 0.37647 D33 -2.74942 -0.00813 -0.11636 -0.11406 -0.23208 -2.98150 D34 2.55828 -0.00389 -0.06667 -0.06096 -0.12815 2.43013 D35 -2.40959 -0.01893 -0.17019 -0.22708 -0.39543 -2.80502 D36 0.38918 -0.00983 -0.12849 -0.14035 -0.26899 0.12020 Item Value Threshold Converged? Maximum Force 0.036939 0.000450 NO RMS Force 0.007106 0.000300 NO Maximum Displacement 0.447323 0.001800 NO RMS Displacement 0.084762 0.001200 NO Predicted change in Energy=-2.622277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.053798 -3.317451 1.346046 2 1 0 -3.725014 -3.670065 0.582149 3 1 0 -3.217021 -3.706152 2.332203 4 6 0 -2.079851 -2.466747 1.099415 5 1 0 -1.450236 -2.075036 1.859969 6 6 0 -1.734830 -1.865409 -0.240329 7 1 0 -1.035595 -2.509968 -0.760113 8 1 0 -2.613359 -1.793983 -0.871865 9 6 0 -1.101193 -0.413658 -0.150057 10 1 0 -1.730591 0.214454 -0.768473 11 1 0 -0.128729 -0.415212 -0.624040 12 6 0 -1.022645 0.227406 1.222663 13 1 0 -1.406310 1.230105 1.259256 14 6 0 -0.594657 -0.288848 2.345513 15 1 0 0.064293 -1.127419 2.439620 16 1 0 -0.750958 0.263217 3.249734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076293 0.000000 3 H 1.072491 1.822649 0.000000 4 C 1.316471 2.102879 2.085437 0.000000 5 H 2.092635 3.058031 2.450525 1.062213 0.000000 6 C 2.522833 2.809641 3.493300 1.508496 2.129833 7 H 3.026728 3.221874 3.968866 2.133116 2.688108 8 H 2.726549 2.620995 3.779795 2.150160 2.982409 9 C 3.805654 4.245556 4.634529 2.595019 2.631009 10 H 4.323935 4.570709 5.214865 3.286308 3.497009 11 H 4.567303 4.998222 5.395110 3.314509 3.266757 12 C 4.087397 4.785743 4.638884 2.896780 2.426980 13 H 4.837563 5.463197 5.366239 3.761106 3.359575 14 C 4.027250 4.933682 4.307544 2.915786 2.039175 15 H 3.964169 4.926875 4.174736 2.861347 1.878236 16 H 4.663505 5.606400 4.762270 3.720555 2.808533 6 7 8 9 10 6 C 0.000000 7 H 1.083772 0.000000 8 H 1.084322 1.736221 0.000000 9 C 1.586577 2.184259 2.170933 0.000000 10 H 2.145876 2.811683 2.196312 1.083100 0.000000 11 H 2.197696 2.286684 2.852335 1.081827 1.727224 12 C 2.650930 3.380057 3.317142 1.517067 2.113286 13 H 3.455270 4.266547 3.891498 2.186599 2.290937 14 C 3.236065 3.843529 4.085599 2.549515 3.352696 15 H 3.311133 3.655063 4.310460 2.928180 3.913323 16 H 4.204711 4.883692 4.968721 3.484164 4.136188 11 12 13 14 15 11 H 0.000000 12 C 2.149966 0.000000 13 H 2.808218 1.074217 0.000000 14 C 3.008538 1.307855 2.036161 0.000000 15 H 3.151272 2.120842 3.018916 1.070641 0.000000 16 H 3.981653 2.045511 2.307891 1.070897 1.804103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386350 -0.631825 -0.234211 2 1 0 3.107595 0.089800 -0.576949 3 1 0 2.710763 -1.654036 -0.225366 4 6 0 1.177000 -0.295264 0.162395 5 1 0 0.444921 -1.009361 0.449487 6 6 0 0.609429 1.101325 0.216821 7 1 0 0.833496 1.548761 1.178152 8 1 0 1.069347 1.736951 -0.531650 9 6 0 -0.959506 1.167566 -0.009628 10 1 0 -1.102489 1.849964 -0.838479 11 1 0 -1.426972 1.638558 0.844768 12 6 0 -1.668079 -0.128302 -0.356244 13 1 0 -2.316887 -0.056877 -1.209408 14 6 0 -1.559655 -1.300172 0.214239 15 1 0 -1.206462 -1.483922 1.208102 16 1 0 -2.026549 -2.139803 -0.258890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6279063 2.4431803 1.8310487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0574277571 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) = -231.658675875 A.U. after 12 cycles Convg = 0.5636D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001964607 0.000312806 -0.001378600 2 1 0.000951678 0.000926241 0.000054861 3 1 -0.000533265 -0.000140509 0.000993401 4 6 -0.003705823 -0.000404151 -0.008874987 5 1 -0.007480802 -0.016731771 0.006917791 6 6 0.000078242 0.004048250 -0.001364606 7 1 0.001743942 -0.001306227 0.001317758 8 1 -0.000682433 -0.002260038 0.002080562 9 6 -0.000222494 -0.000502443 -0.005387863 10 1 0.002496975 0.003396997 0.000878045 11 1 0.003188967 -0.002043580 0.000765619 12 6 -0.009842941 0.003942763 -0.014561291 13 1 -0.009820946 -0.001965500 0.001572344 14 6 0.024950656 0.019044030 0.014513348 15 1 -0.008088367 -0.008503295 -0.001623600 16 1 0.005002004 0.002186427 0.004097219 ------------------------------------------------------------------- Cartesian Forces: Max 0.024950656 RMS 0.007060519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018395883 RMS 0.003574466 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 9.94D-01 RLast= 8.41D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00247 0.00502 0.01029 0.01457 0.01688 Eigenvalues --- 0.02603 0.02684 0.02745 0.03402 0.03742 Eigenvalues --- 0.04689 0.05322 0.05702 0.08243 0.09607 Eigenvalues --- 0.09863 0.10109 0.11444 0.12742 0.13875 Eigenvalues --- 0.15992 0.16036 0.16083 0.17392 0.18837 Eigenvalues --- 0.20699 0.21874 0.27491 0.27914 0.28740 Eigenvalues --- 0.33188 0.37188 0.37225 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37272 0.37630 Eigenvalues --- 0.53434 0.617141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.10563189D-03. Quartic linear search produced a step of 0.53829. Iteration 1 RMS(Cart)= 0.07407902 RMS(Int)= 0.01878628 Iteration 2 RMS(Cart)= 0.01552836 RMS(Int)= 0.00352763 Iteration 3 RMS(Cart)= 0.00045040 RMS(Int)= 0.00349523 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00349523 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00349523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 -0.00094 -0.00535 0.00293 -0.00242 2.03148 R2 2.02671 0.00105 0.00131 0.00198 0.00329 2.03000 R3 2.48777 -0.00253 -0.02493 0.02838 0.00345 2.49122 R4 2.00729 0.00588 -0.05368 0.06766 0.01308 2.02037 R5 2.85064 0.00008 0.00095 -0.00030 0.00128 2.85192 R6 3.85348 0.01678 0.13505 0.15568 0.28948 4.14296 R7 2.04803 0.00127 0.00003 0.00484 0.00487 2.05290 R8 2.04907 -0.00081 -0.00328 0.00201 -0.00127 2.04780 R9 2.99820 0.00042 -0.00178 0.00045 -0.00009 2.99811 R10 2.04676 0.00002 0.00079 -0.00035 0.00044 2.04720 R11 2.04436 0.00253 -0.00433 0.01094 0.00660 2.05096 R12 2.86684 0.00179 0.00478 0.00095 0.00618 2.87302 R13 2.02998 0.00173 0.00133 0.00326 0.00459 2.03457 R14 2.47149 0.01840 -0.02794 0.05841 0.03057 2.50206 R15 2.02322 0.00154 -0.00288 0.00497 0.00209 2.02531 R16 2.02370 0.00386 -0.00761 0.01708 0.00947 2.03317 A1 2.02524 0.00053 0.01063 -0.01145 -0.00084 2.02440 A2 2.14137 -0.00137 -0.00454 -0.00204 -0.00660 2.13478 A3 2.11654 0.00084 -0.00610 0.01359 0.00746 2.12400 A4 2.14442 0.00005 0.00069 -0.00273 -0.00322 2.14120 A5 2.20581 -0.00166 -0.02527 0.01716 -0.00933 2.19648 A6 1.93193 0.00167 0.02544 -0.01372 0.01343 1.94536 A7 2.40715 -0.00352 -0.01089 -0.01764 -0.03399 2.37316 A8 1.91393 -0.00224 -0.00176 -0.00761 -0.00724 1.90668 A9 1.93716 -0.00272 0.00782 -0.01616 -0.01031 1.92685 A10 1.98840 0.00366 -0.01697 0.02105 0.00396 1.99236 A11 1.85728 0.00102 -0.00784 0.01335 0.00538 1.86265 A12 1.89000 0.00027 0.00976 -0.01611 -0.00740 1.88260 A13 1.87176 -0.00002 0.00966 0.00531 0.01607 1.88783 A14 1.84011 0.00236 0.00277 0.03039 0.03181 1.87193 A15 1.91002 -0.00019 0.00681 -0.02306 -0.01517 1.89486 A16 2.04746 0.00027 0.00284 0.01511 0.01699 2.06445 A17 1.84734 0.00014 -0.00526 0.01064 0.00549 1.85284 A18 1.87724 -0.00225 0.01419 -0.01411 0.00134 1.87859 A19 1.92891 -0.00026 -0.02049 -0.01621 -0.03850 1.89041 A20 1.98971 -0.00021 -0.01077 0.00200 -0.00523 1.98448 A21 2.24849 -0.00051 0.02905 -0.01272 0.00852 2.25700 A22 2.04439 0.00072 -0.01860 0.01236 -0.00269 2.04169 A23 1.57483 -0.00270 -0.04448 -0.03267 -0.07479 1.50003 A24 1.15173 -0.00418 -0.08706 -0.02478 -0.10645 1.04528 A25 2.20355 0.00207 0.08607 0.03101 0.11442 2.31798 A26 2.19697 -0.00161 -0.00151 -0.00839 -0.02530 2.17167 A27 2.06424 0.00232 0.00354 0.01614 0.02109 2.08534 A28 2.00357 0.00019 0.01271 -0.00199 0.01703 2.02060 D1 3.08003 0.00060 0.02024 0.00259 0.02134 3.10137 D2 -0.00841 -0.00082 0.00185 -0.01550 -0.01216 -0.02057 D3 -0.06965 0.00107 0.01553 0.01847 0.03252 -0.03713 D4 3.12509 -0.00035 -0.00286 0.00038 -0.00098 3.12411 D5 -2.43751 -0.00244 -0.03910 -0.05139 -0.09381 -2.53132 D6 0.65835 -0.00130 -0.02537 -0.03501 -0.06520 0.59315 D7 -1.54874 0.00001 -0.00197 -0.02523 -0.02708 -1.57582 D8 0.49834 -0.00176 -0.00795 -0.02322 -0.03100 0.46734 D9 2.61318 -0.00122 -0.00142 -0.01331 -0.01491 2.59827 D10 1.64057 -0.00124 -0.01781 -0.04163 -0.05703 1.58355 D11 -2.59554 -0.00300 -0.02380 -0.03962 -0.06094 -2.65648 D12 -0.48069 -0.00246 -0.01726 -0.02971 -0.04485 -0.52555 D13 -0.10995 0.00203 0.05465 0.07841 0.13647 0.02652 D14 -2.37495 0.00081 0.01918 0.06020 0.06045 -2.31450 D15 2.09233 0.00383 0.06681 0.08726 0.15710 2.24942 D16 -2.17071 0.00083 -0.00271 0.00678 0.00614 -2.16457 D17 2.13260 -0.00043 -0.00109 -0.01035 -0.00916 2.12344 D18 -0.08236 -0.00011 0.01900 0.02078 0.04408 -0.03829 D19 1.97800 0.00106 0.00369 0.01423 0.01819 1.99619 D20 -0.00187 -0.00021 0.00531 -0.00290 0.00288 0.00101 D21 -2.21684 0.00011 0.02540 0.02823 0.05612 -2.16072 D22 -0.01987 -0.00025 0.00336 0.00395 0.00749 -0.01237 D23 -1.99974 -0.00151 0.00498 -0.01318 -0.00781 -2.00755 D24 2.06848 -0.00119 0.02507 0.01795 0.04543 2.11391 D25 -2.27702 0.00156 0.05993 0.00974 0.07035 -2.20667 D26 0.82571 0.00152 0.04056 0.06289 0.10491 0.93062 D27 -0.20845 0.00308 0.07567 0.04805 0.12467 -0.08378 D28 2.89429 0.00304 0.05631 0.10121 0.15923 3.05352 D29 1.80042 0.00184 0.06691 0.04428 0.11215 1.91258 D30 -1.38003 0.00180 0.04754 0.09744 0.14671 -1.23331 D31 -0.67157 -0.00093 -0.04912 -0.06811 -0.11894 -0.79052 D32 0.37647 -0.00796 -0.19299 -0.12410 -0.31473 0.06173 D33 -2.98150 -0.00267 -0.12493 -0.09063 -0.21666 3.08502 D34 2.43013 -0.00099 -0.06898 -0.01376 -0.08347 2.34666 D35 -2.80502 -0.00801 -0.21286 -0.06975 -0.27926 -3.08428 D36 0.12020 -0.00273 -0.14479 -0.03628 -0.18119 -0.06099 Item Value Threshold Converged? Maximum Force 0.018396 0.000450 NO RMS Force 0.003574 0.000300 NO Maximum Displacement 0.491277 0.001800 NO RMS Displacement 0.084259 0.001200 NO Predicted change in Energy=-9.941564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090524 -3.344022 1.304116 2 1 0 -3.732008 -3.685233 0.511825 3 1 0 -3.294052 -3.744283 2.279996 4 6 0 -2.113108 -2.483652 1.098381 5 1 0 -1.494603 -2.112982 1.887746 6 6 0 -1.731998 -1.880313 -0.231408 7 1 0 -0.989098 -2.511272 -0.711141 8 1 0 -2.590004 -1.850931 -0.892667 9 6 0 -1.134046 -0.414172 -0.131590 10 1 0 -1.739452 0.223519 -0.764394 11 1 0 -0.140010 -0.415954 -0.567264 12 6 0 -1.053821 0.239372 1.238766 13 1 0 -1.522897 1.207373 1.284740 14 6 0 -0.502233 -0.214403 2.353620 15 1 0 0.038345 -1.136640 2.430401 16 1 0 -0.490985 0.408827 3.230568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075012 0.000000 3 H 1.074232 1.822559 0.000000 4 C 1.318297 2.099686 2.092853 0.000000 5 H 2.098345 3.061227 2.460289 1.069132 0.000000 6 C 2.519102 2.794668 3.495933 1.509173 2.145066 7 H 3.028321 3.224498 3.972409 2.130383 2.677384 8 H 2.702905 2.577097 3.761150 2.142903 2.999878 9 C 3.804350 4.226491 4.644460 2.598872 2.663395 10 H 4.339525 4.569175 5.237227 3.307314 3.543026 11 H 4.558638 4.975446 5.397466 3.308000 3.277484 12 C 4.122275 4.806626 4.687463 2.925177 2.479725 13 H 4.813837 5.423574 5.352235 3.742558 3.374785 14 C 4.194667 5.086287 4.501081 3.052873 2.192359 15 H 3.991350 4.938807 4.234063 2.866612 1.896746 16 H 4.955068 5.887029 5.099911 3.942580 3.028191 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 H 1.083651 1.741235 0.000000 9 C 1.586530 2.180531 2.182505 0.000000 10 H 2.170308 2.836362 2.245715 1.083332 0.000000 11 H 2.188966 2.265393 2.857886 1.085322 1.733782 12 C 2.667284 3.372294 3.357414 1.520339 2.117307 13 H 3.446191 4.254033 3.902952 2.187830 2.283377 14 C 3.312092 3.860752 4.192301 2.572035 3.382972 15 H 3.282132 3.579740 4.296650 2.908652 3.900937 16 H 4.331923 4.930736 5.149121 3.520647 4.189597 11 12 13 14 15 11 H 0.000000 12 C 2.127498 0.000000 13 H 2.824444 1.076648 0.000000 14 C 2.950151 1.324032 2.050782 0.000000 15 H 3.088235 2.122789 3.040463 1.071747 0.000000 16 H 3.902176 2.076722 2.342811 1.075909 1.819046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412787 -0.668822 -0.240821 2 1 0 3.137327 0.063222 -0.548725 3 1 0 2.735685 -1.692895 -0.272215 4 6 0 1.198129 -0.337200 0.149742 5 1 0 0.461444 -1.062273 0.422885 6 6 0 0.654495 1.067083 0.250013 7 1 0 0.848662 1.455975 1.245611 8 1 0 1.166987 1.721101 -0.445624 9 6 0 -0.904528 1.180593 -0.021356 10 1 0 -1.039672 1.894560 -0.824845 11 1 0 -1.376646 1.616957 0.853066 12 6 0 -1.664626 -0.082115 -0.394520 13 1 0 -2.233052 0.007860 -1.304447 14 6 0 -1.714771 -1.247267 0.232351 15 1 0 -1.237847 -1.451827 1.170082 16 1 0 -2.351806 -2.026313 -0.148246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7024953 2.3333279 1.7855534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5248757148 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) = -231.668783797 A.U. after 11 cycles Convg = 0.9027D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002926073 0.002704002 0.000183522 2 1 0.000224334 0.000496748 -0.000446213 3 1 0.000558732 0.000343644 -0.000273317 4 6 -0.000453631 0.000216436 -0.003429718 5 1 -0.009266207 -0.013703945 0.003835515 6 6 0.000904678 0.003734384 -0.000944150 7 1 -0.000128607 -0.000379506 0.001494813 8 1 -0.000195797 -0.000952655 0.000851670 9 6 0.000883694 -0.003337922 -0.001683267 10 1 0.001091854 0.000411208 0.000696082 11 1 -0.000010123 -0.000862044 0.000451976 12 6 -0.004268920 -0.000506031 0.007060447 13 1 0.000072866 -0.000168201 0.000505158 14 6 0.008982510 0.015121465 -0.008164210 15 1 0.000375575 -0.000160055 -0.000669304 16 1 -0.001697030 -0.002957529 0.000530997 ------------------------------------------------------------------- Cartesian Forces: Max 0.015121465 RMS 0.004112246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010976931 RMS 0.001920773 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.02D+00 RLast= 7.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00246 0.00482 0.00992 0.01391 0.01669 Eigenvalues --- 0.02683 0.02692 0.02800 0.03356 0.03741 Eigenvalues --- 0.04217 0.05283 0.05705 0.07983 0.09579 Eigenvalues --- 0.09733 0.10071 0.11267 0.12602 0.13925 Eigenvalues --- 0.15996 0.16024 0.16087 0.17321 0.18762 Eigenvalues --- 0.20181 0.21951 0.27437 0.27957 0.28740 Eigenvalues --- 0.33321 0.37186 0.37219 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37273 0.37729 Eigenvalues --- 0.56093 0.615351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10820919D-03. Quartic linear search produced a step of 0.35793. Iteration 1 RMS(Cart)= 0.05703140 RMS(Int)= 0.00308152 Iteration 2 RMS(Cart)= 0.00297063 RMS(Int)= 0.00147039 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00147037 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 0.00004 -0.00087 0.00000 -0.00087 2.03061 R2 2.03000 -0.00048 0.00118 -0.00204 -0.00086 2.02914 R3 2.49122 -0.00515 0.00123 -0.01297 -0.01173 2.47949 R4 2.02037 -0.00124 0.00468 -0.01186 -0.00713 2.01324 R5 2.85192 -0.00109 0.00046 -0.00361 -0.00204 2.84988 R6 4.14296 0.01098 0.10361 0.07480 0.17796 4.32092 R7 2.05290 -0.00053 0.00174 -0.00260 -0.00086 2.05204 R8 2.04780 -0.00039 -0.00045 -0.00161 -0.00206 2.04574 R9 2.99811 -0.00233 -0.00003 -0.01372 -0.01332 2.98479 R10 2.04720 -0.00077 0.00016 -0.00293 -0.00278 2.04442 R11 2.05096 -0.00019 0.00236 -0.00251 -0.00014 2.05082 R12 2.87302 0.00091 0.00221 0.00115 0.00267 2.87569 R13 2.03457 -0.00016 0.00164 -0.00113 0.00052 2.03509 R14 2.50206 -0.00610 0.01094 -0.02551 -0.01480 2.48726 R15 2.02531 0.00028 0.00075 -0.00029 0.00046 2.02577 R16 2.03317 -0.00130 0.00339 -0.00788 -0.00449 2.02868 A1 2.02440 0.00081 -0.00030 0.00687 0.00656 2.03096 A2 2.13478 -0.00059 -0.00236 -0.00371 -0.00608 2.12869 A3 2.12400 -0.00022 0.00267 -0.00315 -0.00049 2.12351 A4 2.14120 -0.00062 -0.00115 -0.00833 -0.01014 2.13106 A5 2.19648 -0.00044 -0.00334 -0.00772 -0.01168 2.18480 A6 1.94536 0.00107 0.00481 0.01586 0.02178 1.96714 A7 2.37316 -0.00548 -0.01217 -0.03850 -0.05468 2.31847 A8 1.90668 -0.00157 -0.00259 -0.01258 -0.01393 1.89276 A9 1.92685 -0.00103 -0.00369 -0.00712 -0.01199 1.91485 A10 1.99236 0.00172 0.00142 0.00182 0.00299 1.99534 A11 1.86265 0.00045 0.00192 0.00375 0.00547 1.86813 A12 1.88260 0.00088 -0.00265 0.00623 0.00249 1.88509 A13 1.88783 -0.00046 0.00575 0.00850 0.01547 1.90330 A14 1.87193 -0.00023 0.01139 0.00735 0.01898 1.89091 A15 1.89486 0.00012 -0.00543 -0.00349 -0.00807 1.88679 A16 2.06445 0.00078 0.00608 -0.00315 0.00028 2.06473 A17 1.85284 0.00017 0.00197 0.00148 0.00324 1.85608 A18 1.87859 -0.00088 0.00048 0.00097 0.00291 1.88150 A19 1.89041 -0.00001 -0.01378 -0.00252 -0.01679 1.87362 A20 1.98448 0.00128 -0.00187 0.01918 0.01912 2.00360 A21 2.25700 -0.00157 0.00305 -0.02882 -0.03233 2.22467 A22 2.04169 0.00029 -0.00096 0.00988 0.01065 2.05234 A23 1.50003 0.00156 -0.02677 -0.00780 -0.03696 1.46308 A24 1.04528 -0.00031 -0.03810 0.02266 -0.01400 1.03129 A25 2.31798 -0.00282 0.04096 -0.04603 -0.00432 2.31366 A26 2.17167 0.00063 -0.00906 -0.01235 -0.02611 2.14556 A27 2.08534 -0.00013 0.00755 0.00440 0.01286 2.09820 A28 2.02060 -0.00033 0.00610 0.01063 0.01762 2.03822 D1 3.10137 0.00021 0.00764 -0.01250 -0.00554 3.09583 D2 -0.02057 -0.00047 -0.00435 0.00053 -0.00315 -0.02371 D3 -0.03713 0.00022 0.01164 -0.01420 -0.00324 -0.04037 D4 3.12411 -0.00046 -0.00035 -0.00117 -0.00084 3.12327 D5 -2.53132 -0.00094 -0.03358 -0.02432 -0.05740 -2.58873 D6 0.59315 -0.00036 -0.02334 -0.03587 -0.05982 0.53333 D7 -1.57582 -0.00002 -0.00969 -0.03976 -0.04907 -1.62490 D8 0.46734 -0.00101 -0.01110 -0.04685 -0.05738 0.40996 D9 2.59827 -0.00116 -0.00534 -0.03981 -0.04413 2.55414 D10 1.58355 -0.00062 -0.02041 -0.02777 -0.04660 1.53694 D11 -2.65648 -0.00161 -0.02181 -0.03486 -0.05491 -2.71139 D12 -0.52555 -0.00176 -0.01605 -0.02782 -0.04166 -0.56721 D13 0.02652 0.00172 0.04885 0.09148 0.14090 0.16741 D14 -2.31450 0.00205 0.02164 0.11608 0.13281 -2.18169 D15 2.24942 0.00152 0.05623 0.06094 0.11737 2.36679 D16 -2.16457 0.00030 0.00220 0.00575 0.00896 -2.15561 D17 2.12344 0.00017 -0.00328 0.00201 -0.00046 2.12298 D18 -0.03829 -0.00051 0.01578 0.01092 0.02905 -0.00924 D19 1.99619 0.00055 0.00651 0.01610 0.02298 2.01917 D20 0.00101 0.00041 0.00103 0.01236 0.01356 0.01458 D21 -2.16072 -0.00027 0.02009 0.02127 0.04307 -2.11765 D22 -0.01237 -0.00019 0.00268 0.00419 0.00719 -0.00518 D23 -2.00755 -0.00033 -0.00280 0.00045 -0.00222 -2.00977 D24 2.11391 -0.00101 0.01626 0.00936 0.02728 2.14119 D25 -2.20667 0.00129 0.02518 -0.00079 0.02438 -2.18229 D26 0.93062 0.00216 0.03755 0.07066 0.10825 1.03887 D27 -0.08378 0.00080 0.04462 0.00761 0.05256 -0.03121 D28 3.05352 0.00168 0.05699 0.07907 0.13644 -3.09323 D29 1.91258 0.00054 0.04014 0.00857 0.04945 1.96203 D30 -1.23331 0.00142 0.05251 0.08003 0.13332 -1.09999 D31 -0.79052 -0.00116 -0.04257 -0.08098 -0.12313 -0.91365 D32 0.06173 -0.00051 -0.11265 -0.04835 -0.16010 -0.09837 D33 3.08502 0.00127 -0.07755 -0.01924 -0.09636 2.98866 D34 2.34666 -0.00026 -0.02988 -0.00755 -0.03720 2.30946 D35 -3.08428 0.00039 -0.09996 0.02508 -0.07417 3.12473 D36 -0.06099 0.00217 -0.06485 0.05419 -0.01043 -0.07142 Item Value Threshold Converged? Maximum Force 0.010977 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.228263 0.001800 NO RMS Displacement 0.057911 0.001200 NO Predicted change in Energy=-2.246182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117705 -3.336250 1.277091 2 1 0 -3.742251 -3.652235 0.461761 3 1 0 -3.351635 -3.743649 2.242646 4 6 0 -2.126168 -2.494009 1.106628 5 1 0 -1.531401 -2.147655 1.919820 6 6 0 -1.714585 -1.892142 -0.213484 7 1 0 -0.938154 -2.514778 -0.647817 8 1 0 -2.552758 -1.906400 -0.898462 9 6 0 -1.157669 -0.417669 -0.110849 10 1 0 -1.750426 0.215879 -0.757131 11 1 0 -0.150399 -0.408742 -0.514684 12 6 0 -1.102475 0.238836 1.260895 13 1 0 -1.611843 1.185193 1.329545 14 6 0 -0.443438 -0.177085 2.321585 15 1 0 0.080607 -1.111738 2.352634 16 1 0 -0.370194 0.447678 3.191516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074554 0.000000 3 H 1.073775 1.825510 0.000000 4 C 1.312088 2.090230 2.086602 0.000000 5 H 2.083800 3.045908 2.442266 1.065360 0.000000 6 C 2.505196 2.768630 3.484334 1.508091 2.156346 7 H 3.021677 3.223031 3.961034 2.118935 2.660730 8 H 2.663957 2.512576 3.725621 2.132521 3.007339 9 C 3.779713 4.179756 4.627587 2.594499 2.693722 10 H 4.315685 4.518337 5.219233 3.310328 3.577755 11 H 4.537143 4.937114 5.382600 3.298583 3.295117 12 C 4.103980 4.769430 4.677899 2.922360 2.512667 13 H 4.765902 5.356528 5.306045 3.721659 3.385671 14 C 4.268840 5.139823 4.602632 3.110601 2.286531 15 H 4.041590 4.964248 4.326584 2.886704 1.964439 16 H 5.052916 5.969223 5.230351 4.010452 3.114702 6 7 8 9 10 6 C 0.000000 7 H 1.085894 0.000000 8 H 1.082558 1.743529 0.000000 9 C 1.579481 2.175865 2.186990 0.000000 10 H 2.177290 2.851004 2.273275 1.081862 0.000000 11 H 2.176666 2.252481 2.856850 1.085245 1.734652 12 C 2.662619 3.354486 3.371673 1.521751 2.119622 13 H 3.444050 4.248953 3.925210 2.202311 2.304992 14 C 3.314183 3.811417 4.220007 2.546515 3.367659 15 H 3.227492 3.465415 4.258606 2.843204 3.845243 16 H 4.344671 4.882541 5.199345 3.503506 4.189342 11 12 13 14 15 11 H 0.000000 12 C 2.116244 0.000000 13 H 2.842117 1.076921 0.000000 14 C 2.860762 1.316200 2.050638 0.000000 15 H 2.961264 2.101340 3.031005 1.071990 0.000000 16 H 3.810208 2.075367 2.356387 1.073534 1.827217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416959 -0.670266 -0.249479 2 1 0 3.125406 0.080073 -0.549077 3 1 0 2.750722 -1.689474 -0.302497 4 6 0 1.207180 -0.361695 0.153997 5 1 0 0.489644 -1.105543 0.412499 6 6 0 0.664336 1.039638 0.280188 7 1 0 0.826773 1.380668 1.298264 8 1 0 1.217892 1.705551 -0.369479 9 6 0 -0.876955 1.171474 -0.038873 10 1 0 -1.000087 1.901636 -0.827624 11 1 0 -1.368749 1.582196 0.837028 12 6 0 -1.640068 -0.081905 -0.441895 13 1 0 -2.165690 -0.008952 -1.378996 14 6 0 -1.790114 -1.187228 0.256768 15 1 0 -1.295641 -1.356724 1.192680 16 1 0 -2.468292 -1.949543 -0.077036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8433773 2.2922090 1.7895127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8094848487 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) = -231.671727442 A.U. after 11 cycles Convg = 0.5380D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002947481 -0.002285995 0.001456004 2 1 -0.000384887 -0.000420724 -0.000097874 3 1 -0.000083508 -0.000140361 -0.000261617 4 6 0.001813472 0.004638094 -0.004785818 5 1 -0.004745125 -0.009746988 0.005500469 6 6 0.000719444 0.001391212 0.000915974 7 1 -0.000053272 0.000041801 -0.000020779 8 1 0.000033831 0.000037793 -0.000539351 9 6 0.000543911 -0.002247014 -0.000256090 10 1 -0.000375860 -0.000311254 -0.000302979 11 1 -0.000588998 0.000108076 -0.000221618 12 6 -0.001591804 0.004759832 -0.001919317 13 1 0.000491508 -0.000298116 -0.000768381 14 6 0.005318749 0.006131809 -0.001612256 15 1 0.004599357 0.001781904 0.000119011 16 1 -0.002749334 -0.003440069 0.002794621 ------------------------------------------------------------------- Cartesian Forces: Max 0.009746988 RMS 0.002782048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008519073 RMS 0.001674871 Search for a local minimum. Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.31D+00 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00244 0.00468 0.00854 0.01152 0.01882 Eigenvalues --- 0.02683 0.02691 0.02888 0.03380 0.03805 Eigenvalues --- 0.04238 0.05264 0.05763 0.07890 0.08578 Eigenvalues --- 0.09768 0.10151 0.10312 0.12490 0.13907 Eigenvalues --- 0.15971 0.16019 0.16114 0.16421 0.18675 Eigenvalues --- 0.19531 0.22023 0.27441 0.27970 0.28714 Eigenvalues --- 0.33577 0.37194 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37258 0.37294 0.37710 Eigenvalues --- 0.57723 0.652321000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43144827D-03. Quartic linear search produced a step of 0.43835. Iteration 1 RMS(Cart)= 0.05758024 RMS(Int)= 0.00275608 Iteration 2 RMS(Cart)= 0.00291544 RMS(Int)= 0.00108174 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00108173 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00042 -0.00038 0.00089 0.00051 2.03112 R2 2.02914 -0.00016 -0.00038 -0.00028 -0.00066 2.02848 R3 2.47949 0.00455 -0.00514 0.00542 0.00028 2.47977 R4 2.01324 0.00291 -0.00312 0.01164 0.00912 2.02236 R5 2.84988 0.00123 -0.00090 0.00268 0.00288 2.85276 R6 4.32092 0.00852 0.07801 0.09130 0.16929 4.49020 R7 2.05204 -0.00005 -0.00038 0.00036 -0.00002 2.05202 R8 2.04574 0.00031 -0.00090 0.00082 -0.00009 2.04565 R9 2.98479 -0.00057 -0.00584 -0.00412 -0.00995 2.97484 R10 2.04442 0.00020 -0.00122 0.00085 -0.00036 2.04406 R11 2.05082 -0.00046 -0.00006 -0.00062 -0.00068 2.05013 R12 2.87569 0.00054 0.00117 0.00527 0.00539 2.88108 R13 2.03509 -0.00054 0.00023 -0.00136 -0.00113 2.03396 R14 2.48726 0.00360 -0.00649 0.01161 0.00462 2.49188 R15 2.02577 0.00070 0.00020 0.00354 0.00374 2.02951 R16 2.02868 0.00008 -0.00197 0.00172 -0.00025 2.02843 A1 2.03096 -0.00042 0.00288 -0.00182 0.00105 2.03202 A2 2.12869 0.00036 -0.00267 0.00125 -0.00143 2.12726 A3 2.12351 0.00007 -0.00021 0.00061 0.00039 2.12390 A4 2.13106 -0.00126 -0.00444 -0.00962 -0.01456 2.11650 A5 2.18480 0.00022 -0.00512 0.00165 -0.00396 2.18084 A6 1.96714 0.00105 0.00955 0.00828 0.01870 1.98584 A7 2.31847 -0.00424 -0.02397 -0.04394 -0.07017 2.24830 A8 1.89276 -0.00079 -0.00610 -0.00182 -0.00723 1.88553 A9 1.91485 -0.00029 -0.00526 -0.00309 -0.00888 1.90597 A10 1.99534 0.00219 0.00131 0.01015 0.01101 2.00635 A11 1.86813 0.00018 0.00240 -0.00364 -0.00141 1.86671 A12 1.88509 0.00016 0.00109 0.00002 0.00045 1.88554 A13 1.90330 -0.00154 0.00678 -0.00241 0.00530 1.90860 A14 1.89091 -0.00099 0.00832 -0.00476 0.00448 1.89538 A15 1.88679 0.00071 -0.00354 0.00281 -0.00003 1.88675 A16 2.06473 -0.00028 0.00012 -0.00229 -0.00525 2.05948 A17 1.85608 -0.00006 0.00142 -0.00130 -0.00021 1.85587 A18 1.88150 0.00032 0.00128 0.00260 0.00534 1.88683 A19 1.87362 0.00034 -0.00736 0.00301 -0.00403 1.86960 A20 2.00360 -0.00006 0.00838 0.00684 0.01680 2.02040 A21 2.22467 -0.00087 -0.01417 -0.02030 -0.03885 2.18582 A22 2.05234 0.00096 0.00467 0.01549 0.02168 2.07402 A23 1.46308 0.00083 -0.01620 -0.00275 -0.02250 1.44058 A24 1.03129 0.00270 -0.00613 0.04978 0.04524 1.07653 A25 2.31366 -0.00380 -0.00189 -0.06182 -0.06213 2.25153 A26 2.14556 0.00137 -0.01145 -0.00625 -0.01949 2.12607 A27 2.09820 0.00069 0.00564 0.01077 0.01602 2.11422 A28 2.03822 -0.00204 0.00772 -0.00444 0.00444 2.04266 D1 3.09583 0.00043 -0.00243 0.01478 0.01196 3.10779 D2 -0.02371 -0.00025 -0.00138 -0.00419 -0.00518 -0.02890 D3 -0.04037 0.00025 -0.00142 0.00571 0.00390 -0.03647 D4 3.12327 -0.00043 -0.00037 -0.01326 -0.01324 3.11003 D5 -2.58873 -0.00073 -0.02516 -0.01086 -0.03495 -2.62368 D6 0.53333 -0.00014 -0.02622 0.00589 -0.01981 0.51352 D7 -1.62490 -0.00001 -0.02151 -0.02392 -0.04511 -1.67001 D8 0.40996 -0.00040 -0.02515 -0.03102 -0.05563 0.35433 D9 2.55414 -0.00107 -0.01935 -0.02927 -0.04763 2.50651 D10 1.53694 -0.00060 -0.02043 -0.04115 -0.06078 1.47617 D11 -2.71139 -0.00100 -0.02407 -0.04825 -0.07130 -2.78269 D12 -0.56721 -0.00166 -0.01826 -0.04649 -0.06330 -0.63051 D13 0.16741 0.00046 0.06176 0.03373 0.09475 0.26216 D14 -2.18169 0.00137 0.05821 0.07670 0.13273 -2.04896 D15 2.36679 0.00032 0.05145 0.01352 0.06660 2.43339 D16 -2.15561 0.00026 0.00393 0.02594 0.03039 -2.12522 D17 2.12298 0.00048 -0.00020 0.02845 0.02834 2.15132 D18 -0.00924 -0.00037 0.01273 0.02369 0.03755 0.02831 D19 2.01917 -0.00027 0.01007 0.02167 0.03213 2.05130 D20 0.01458 -0.00005 0.00595 0.02418 0.03008 0.04466 D21 -2.11765 -0.00089 0.01888 0.01942 0.03929 -2.07836 D22 -0.00518 0.00026 0.00315 0.02724 0.03074 0.02556 D23 -2.00977 0.00048 -0.00097 0.02975 0.02869 -1.98108 D24 2.14119 -0.00037 0.01196 0.02500 0.03790 2.17908 D25 -2.18229 0.00160 0.01069 0.06057 0.07110 -2.11119 D26 1.03887 0.00104 0.04745 0.02838 0.07524 1.11411 D27 -0.03121 0.00032 0.02304 0.05466 0.07784 0.04662 D28 -3.09323 -0.00024 0.05981 0.02247 0.08198 -3.01126 D29 1.96203 0.00057 0.02168 0.05591 0.07820 2.04022 D30 -1.09999 0.00001 0.05844 0.02372 0.08233 -1.01766 D31 -0.91365 -0.00082 -0.05397 -0.03803 -0.09111 -1.00476 D32 -0.09837 0.00278 -0.07018 0.03429 -0.03566 -0.13403 D33 2.98866 0.00298 -0.04224 0.03596 -0.00512 2.98354 D34 2.30946 -0.00135 -0.01631 -0.07060 -0.08656 2.22290 D35 3.12473 0.00225 -0.03251 0.00172 -0.03110 3.09363 D36 -0.07142 0.00245 -0.00457 0.00338 -0.00056 -0.07198 Item Value Threshold Converged? Maximum Force 0.008519 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.196254 0.001800 NO RMS Displacement 0.058067 0.001200 NO Predicted change in Energy=-1.654594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156558 -3.321482 1.258274 2 1 0 -3.768680 -3.615293 0.425069 3 1 0 -3.416229 -3.738936 2.212498 4 6 0 -2.143748 -2.498941 1.118257 5 1 0 -1.559543 -2.188932 1.959624 6 6 0 -1.690274 -1.900490 -0.191383 7 1 0 -0.885806 -2.516554 -0.581817 8 1 0 -2.501870 -1.951015 -0.905941 9 6 0 -1.168119 -0.418279 -0.098879 10 1 0 -1.765860 0.199637 -0.755303 11 1 0 -0.157225 -0.391850 -0.491776 12 6 0 -1.133533 0.244040 1.273909 13 1 0 -1.715696 1.143786 1.373994 14 6 0 -0.388748 -0.147711 2.289117 15 1 0 0.176895 -1.060100 2.257461 16 1 0 -0.305501 0.447352 3.178588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073425 1.826037 0.000000 4 C 1.312236 2.089774 2.086662 0.000000 5 H 2.079668 3.044610 2.431818 1.070186 0.000000 6 C 2.504139 2.764115 3.483884 1.509616 2.174194 7 H 3.031527 3.245306 3.963011 2.114942 2.649562 8 H 2.643979 2.479157 3.709094 2.127406 3.025896 9 C 3.771518 4.154316 4.628523 2.600467 2.743330 10 H 4.287985 4.467467 5.200377 3.306864 3.621969 11 H 4.543283 4.926845 5.397888 3.313354 3.347441 12 C 4.099491 4.749629 4.685696 2.927235 2.563405 13 H 4.693410 5.269158 5.237926 3.676695 3.387382 14 C 4.335463 5.188713 4.697703 3.158991 2.376113 15 H 4.150197 5.045219 4.482045 2.958620 2.092412 16 H 5.101004 6.006709 5.304240 4.037915 3.163620 6 7 8 9 10 6 C 0.000000 7 H 1.085883 0.000000 8 H 1.082513 1.742572 0.000000 9 C 1.574215 2.171563 2.186212 0.000000 10 H 2.175834 2.860470 2.278093 1.081669 0.000000 11 H 2.171744 2.247955 2.846031 1.084884 1.734073 12 C 2.656323 3.335561 3.382656 1.524601 2.125914 13 H 3.423254 4.232257 3.923515 2.215681 2.329772 14 C 3.304404 3.755096 4.233862 2.526490 3.359402 15 H 3.192086 3.363345 4.239886 2.788070 3.799734 16 H 4.334359 4.823084 5.221071 3.497888 4.203512 11 12 13 14 15 11 H 0.000000 12 C 2.115461 0.000000 13 H 2.875432 1.076324 0.000000 14 C 2.801173 1.318644 2.065479 0.000000 15 H 2.848946 2.094130 3.036368 1.073969 0.000000 16 H 3.767999 2.086810 2.393790 1.073400 1.831282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430643 -0.660048 -0.255714 2 1 0 3.122545 0.107567 -0.551156 3 1 0 2.784938 -1.671520 -0.316037 4 6 0 1.218258 -0.377903 0.159595 5 1 0 0.527019 -1.151515 0.422296 6 6 0 0.658047 1.015822 0.310038 7 1 0 0.783979 1.318801 1.345165 8 1 0 1.240799 1.700788 -0.292503 9 6 0 -0.865258 1.162764 -0.058886 10 1 0 -0.959985 1.897434 -0.847108 11 1 0 -1.382885 1.571159 0.802652 12 6 0 -1.622519 -0.089921 -0.485201 13 1 0 -2.063862 -0.058532 -1.466375 14 6 0 -1.844729 -1.141541 0.278697 15 1 0 -1.393429 -1.242748 1.247972 16 1 0 -2.505769 -1.926478 -0.036087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9338473 2.2512181 1.7897426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5928823202 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) = -231.674165084 A.U. after 11 cycles Convg = 0.6022D-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 -0.003128888 -0.002556231 0.000244621 2 1 -0.000535532 -0.000311975 0.000193380 3 1 -0.000334269 0.000009082 -0.000063409 4 6 0.003600005 0.005187437 -0.001206644 5 1 -0.004253285 -0.007333222 0.002141082 6 6 -0.000324083 -0.001426532 0.001892971 7 1 0.000063321 0.000019068 -0.000249697 8 1 0.000246192 0.000510244 -0.000962299 9 6 0.000136335 0.000609745 0.000760262 10 1 -0.000858132 -0.000223251 -0.000207864 11 1 -0.000784814 0.000106538 -0.000495070 12 6 0.002675329 0.000858006 -0.000853612 13 1 0.001073316 -0.000109096 -0.000543276 14 6 0.000265879 0.004939126 -0.003153790 15 1 0.005022423 0.003091748 0.000053633 16 1 -0.002863797 -0.003370687 0.002449712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333222 RMS 0.002278746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006185052 RMS 0.001430785 Search for a local minimum. Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.47D+00 RLast= 4.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00429 0.00685 0.01105 0.02024 Eigenvalues --- 0.02691 0.02704 0.02974 0.03395 0.03644 Eigenvalues --- 0.04406 0.05142 0.05328 0.06411 0.08099 Eigenvalues --- 0.09828 0.10061 0.10245 0.12293 0.13176 Eigenvalues --- 0.15977 0.16033 0.16059 0.16206 0.18698 Eigenvalues --- 0.19246 0.22248 0.27479 0.27969 0.28953 Eigenvalues --- 0.33875 0.37197 0.37224 0.37230 0.37230 Eigenvalues --- 0.37238 0.37241 0.37254 0.37308 0.37729 Eigenvalues --- 0.59155 0.639041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63698854D-03. Quartic linear search produced a step of 1.55183. Iteration 1 RMS(Cart)= 0.12588390 RMS(Int)= 0.01659257 Iteration 2 RMS(Cart)= 0.02000897 RMS(Int)= 0.00399886 Iteration 3 RMS(Cart)= 0.00014398 RMS(Int)= 0.00399696 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00399696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00024 0.00079 -0.00022 0.00058 2.03170 R2 2.02848 0.00002 -0.00103 0.00056 -0.00046 2.02801 R3 2.47977 0.00492 0.00044 0.00437 0.00480 2.48457 R4 2.02236 0.00025 0.01415 -0.00680 0.01028 2.03264 R5 2.85276 0.00054 0.00447 -0.00432 0.00297 2.85573 R6 4.49020 0.00619 0.26270 0.06023 0.32341 4.81361 R7 2.05202 0.00013 -0.00003 0.00102 0.00099 2.05301 R8 2.04565 0.00043 -0.00013 0.00111 0.00098 2.04663 R9 2.97484 0.00100 -0.01544 0.00712 -0.00867 2.96616 R10 2.04406 0.00047 -0.00057 0.00206 0.00150 2.04555 R11 2.05013 -0.00055 -0.00106 -0.00137 -0.00243 2.04771 R12 2.88108 -0.00080 0.00836 -0.00476 0.00040 2.88148 R13 2.03396 -0.00072 -0.00175 -0.00255 -0.00430 2.02965 R14 2.49188 -0.00072 0.00717 -0.00973 -0.00498 2.48690 R15 2.02951 0.00002 0.00580 -0.00018 0.00562 2.03513 R16 2.02843 -0.00006 -0.00039 -0.00019 -0.00058 2.02786 A1 2.03202 -0.00059 0.00163 -0.00273 -0.00116 2.03085 A2 2.12726 0.00062 -0.00222 0.00399 0.00171 2.12898 A3 2.12390 -0.00003 0.00060 -0.00119 -0.00065 2.12325 A4 2.11650 -0.00072 -0.02259 0.00102 -0.02257 2.09393 A5 2.18084 -0.00054 -0.00615 -0.00450 -0.01165 2.16919 A6 1.98584 0.00126 0.02901 0.00344 0.03419 2.02003 A7 2.24830 -0.00305 -0.10890 -0.03659 -0.14827 2.10003 A8 1.88553 -0.00007 -0.01122 0.00165 -0.00846 1.87707 A9 1.90597 0.00011 -0.01378 0.00038 -0.01295 1.89303 A10 2.00635 0.00124 0.01709 0.00434 0.01835 2.02471 A11 1.86671 0.00004 -0.00219 -0.00203 -0.00476 1.86195 A12 1.88554 0.00000 0.00070 0.00610 0.00685 1.89239 A13 1.90860 -0.00136 0.00823 -0.01062 -0.00061 1.90799 A14 1.89538 -0.00067 0.00695 -0.00270 0.00782 1.90321 A15 1.88675 0.00064 -0.00005 0.00376 0.00593 1.89269 A16 2.05948 -0.00096 -0.00815 -0.01184 -0.03044 2.02904 A17 1.85587 -0.00009 -0.00032 0.00149 -0.00013 1.85574 A18 1.88683 0.00070 0.00828 -0.00305 0.00887 1.89570 A19 1.86960 0.00047 -0.00625 0.01374 0.01029 1.87989 A20 2.02040 -0.00061 0.02608 -0.00056 0.02933 2.04973 A21 2.18582 0.00114 -0.06029 0.00851 -0.06013 2.12569 A22 2.07402 -0.00048 0.03364 -0.00416 0.03323 2.10725 A23 1.44058 0.00032 -0.03491 -0.00062 -0.04627 1.39431 A24 1.07653 0.00366 0.07021 0.07626 0.15465 1.23118 A25 2.25153 -0.00355 -0.09642 -0.07765 -0.16850 2.08303 A26 2.12607 0.00129 -0.03024 0.00130 -0.03473 2.09134 A27 2.11422 0.00074 0.02487 0.00630 0.02460 2.13882 A28 2.04266 -0.00204 0.00689 -0.00779 0.01024 2.05290 D1 3.10779 -0.00008 0.01857 -0.02000 -0.00209 3.10570 D2 -0.02890 -0.00012 -0.00804 -0.00915 -0.01653 -0.04543 D3 -0.03647 0.00019 0.00606 0.01102 0.01642 -0.02005 D4 3.11003 0.00015 -0.02055 0.02187 0.00198 3.11201 D5 -2.62368 -0.00005 -0.05424 0.06350 0.00991 -2.61377 D6 0.51352 -0.00002 -0.03074 0.05376 0.02305 0.53657 D7 -1.67001 -0.00007 -0.07000 -0.06518 -0.13517 -1.80518 D8 0.35433 -0.00001 -0.08633 -0.06648 -0.15198 0.20235 D9 2.50651 -0.00083 -0.07391 -0.07705 -0.14983 2.35668 D10 1.47617 -0.00011 -0.09431 -0.05503 -0.14892 1.32724 D11 -2.78269 -0.00004 -0.11065 -0.05634 -0.16573 -2.94842 D12 -0.63051 -0.00086 -0.09823 -0.06691 -0.16358 -0.79408 D13 0.26216 -0.00047 0.14704 -0.02787 0.11460 0.37676 D14 -2.04896 0.00054 0.20598 0.02096 0.21291 -1.83605 D15 2.43339 -0.00060 0.10335 -0.05067 0.06881 2.50220 D16 -2.12522 0.00058 0.04715 0.05364 0.10154 -2.02368 D17 2.15132 0.00070 0.04398 0.05131 0.09443 2.24575 D18 0.02831 0.00023 0.05826 0.03825 0.09740 0.12570 D19 2.05130 -0.00013 0.04986 0.04419 0.09506 2.14636 D20 0.04466 -0.00001 0.04668 0.04187 0.08795 0.13261 D21 -2.07836 -0.00048 0.06097 0.02880 0.09091 -1.98744 D22 0.02556 0.00055 0.04770 0.04893 0.09728 0.12283 D23 -1.98108 0.00067 0.04452 0.04660 0.09016 -1.89092 D24 2.17908 0.00020 0.05881 0.03354 0.09313 2.27221 D25 -2.11119 0.00118 0.11034 0.05111 0.16132 -1.94987 D26 1.11411 0.00046 0.11676 -0.00256 0.11176 1.22587 D27 0.04662 0.00015 0.12079 0.03600 0.15679 0.20341 D28 -3.01126 -0.00057 0.12721 -0.01768 0.10723 -2.90403 D29 2.04022 0.00062 0.12135 0.04308 0.16626 2.20649 D30 -1.01766 -0.00010 0.12777 -0.01059 0.11670 -0.90095 D31 -1.00476 -0.00083 -0.14139 -0.01028 -0.14763 -1.15239 D32 -0.13403 0.00356 -0.05534 0.09243 0.03773 -0.09630 D33 2.98354 0.00302 -0.00794 0.08279 0.07946 3.06300 D34 2.22290 -0.00157 -0.13432 -0.06564 -0.19844 2.02446 D35 3.09363 0.00283 -0.04827 0.03706 -0.01308 3.08055 D36 -0.07198 0.00229 -0.00087 0.02742 0.02865 -0.04333 Item Value Threshold Converged? Maximum Force 0.006185 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.421082 0.001800 NO RMS Displacement 0.129983 0.001200 NO Predicted change in Energy=-2.890640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231941 -3.262356 1.226498 2 1 0 -3.842272 -3.478216 0.368126 3 1 0 -3.557835 -3.679648 2.159973 4 6 0 -2.154125 -2.513911 1.144129 5 1 0 -1.585454 -2.291381 2.029606 6 6 0 -1.621365 -1.927328 -0.142638 7 1 0 -0.763609 -2.522353 -0.443433 8 1 0 -2.372058 -2.052314 -0.913216 9 6 0 -1.183988 -0.421043 -0.083192 10 1 0 -1.822368 0.158246 -0.737881 11 1 0 -0.181019 -0.339186 -0.485112 12 6 0 -1.185089 0.227724 1.296719 13 1 0 -1.917319 0.990756 1.484331 14 6 0 -0.302789 -0.098629 2.217002 15 1 0 0.388399 -0.904114 2.034634 16 1 0 -0.247661 0.398986 3.166147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075129 0.000000 3 H 1.073179 1.825430 0.000000 4 C 1.314779 2.093300 2.088368 0.000000 5 H 2.073329 3.043406 2.415485 1.075628 0.000000 6 C 2.500158 2.756549 3.481746 1.511186 2.202832 7 H 3.070658 3.324224 3.990582 2.110440 2.616237 8 H 2.604223 2.415897 3.674067 2.119726 3.055503 9 C 3.739313 4.076330 4.613615 2.612964 2.850133 10 H 4.188819 4.304314 5.112614 3.285186 3.703482 11 H 4.558801 4.897581 5.436731 3.358125 3.479556 12 C 4.046628 4.653697 4.652170 2.911851 2.653923 13 H 4.459111 4.992300 4.996044 3.529094 3.343633 14 C 4.423822 5.231433 4.839656 3.226777 2.547255 15 H 4.395595 5.225115 4.826185 3.138291 2.412598 16 H 5.106231 5.981876 5.348354 4.025932 3.212396 6 7 8 9 10 6 C 0.000000 7 H 1.086406 0.000000 8 H 1.083030 1.740328 0.000000 9 C 1.569626 2.173015 2.182086 0.000000 10 H 2.178149 2.897115 2.284618 1.082461 0.000000 11 H 2.171193 2.259948 2.814025 1.083599 1.733597 12 C 2.627991 3.281569 3.389880 1.524813 2.133202 13 H 3.354076 4.170042 3.900679 2.233401 2.374934 14 C 3.263539 3.628320 4.230488 2.484222 3.332633 15 H 3.134745 3.175946 4.198608 2.681594 3.701748 16 H 4.271634 4.672204 5.211827 3.479563 4.216526 11 12 13 14 15 11 H 0.000000 12 C 2.122373 0.000000 13 H 2.943160 1.074047 0.000000 14 C 2.715533 1.316009 2.080931 0.000000 15 H 2.644334 2.073991 3.034749 1.076943 0.000000 16 H 3.725726 2.098299 2.442633 1.073096 1.839284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.438940 -0.631934 0.264406 2 1 0 -3.078588 0.162344 0.604811 3 1 0 -2.833402 -1.627099 0.340292 4 6 0 -1.231991 -0.401970 -0.203604 5 1 0 -0.606754 -1.223805 -0.504670 6 6 0 -0.631727 0.974798 -0.370560 7 1 0 -0.671373 1.223463 -1.427382 8 1 0 -1.264830 1.689314 0.140908 9 6 0 0.848204 1.144982 0.123980 10 1 0 0.867058 1.848200 0.946689 11 1 0 1.426856 1.594521 -0.674308 12 6 0 1.565716 -0.129156 0.556188 13 1 0 1.797294 -0.237215 1.599391 14 6 0 1.927230 -1.049797 -0.311918 15 1 0 1.638644 -0.954536 -1.345092 16 1 0 2.494141 -1.916725 -0.031592 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0765010 2.2092397 1.8133818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7332566841 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) = -231.677825479 A.U. after 13 cycles Convg = 0.9173D-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 -0.002581511 0.000298032 -0.000303863 2 1 0.000144783 -0.000631734 0.000199387 3 1 -0.000075008 -0.000441634 0.000024462 4 6 0.001240236 0.003481693 0.002507197 5 1 -0.002190266 -0.003526937 -0.002561798 6 6 -0.000881237 -0.004652716 0.000786457 7 1 0.000544133 0.000726104 -0.000196166 8 1 0.000696732 0.000651880 -0.001203741 9 6 -0.002790653 0.004168971 0.001236320 10 1 -0.001250439 -0.000877093 0.000001192 11 1 -0.000337368 -0.000220259 -0.000467444 12 6 0.004660222 -0.003271554 -0.003603340 13 1 0.000498505 0.000662678 -0.000328466 14 6 -0.000768630 0.001559827 0.000442188 15 1 0.004030259 0.004404553 0.002394625 16 1 -0.000939761 -0.002331808 0.001072991 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660222 RMS 0.002067584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005003584 RMS 0.001393894 Search for a local minimum. Step number 13 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.27D+00 RLast= 8.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00364 0.00780 0.01131 0.02154 Eigenvalues --- 0.02693 0.02723 0.03084 0.03278 0.03434 Eigenvalues --- 0.04643 0.05179 0.05313 0.06420 0.08195 Eigenvalues --- 0.09820 0.09970 0.10611 0.12308 0.12978 Eigenvalues --- 0.15900 0.15999 0.16087 0.16150 0.18371 Eigenvalues --- 0.19160 0.22750 0.27254 0.27956 0.28906 Eigenvalues --- 0.34072 0.37197 0.37230 0.37230 0.37232 Eigenvalues --- 0.37238 0.37248 0.37285 0.37301 0.37738 Eigenvalues --- 0.59143 0.635711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39802726D-03. Quartic linear search produced a step of 0.57735. Iteration 1 RMS(Cart)= 0.11067024 RMS(Int)= 0.01037113 Iteration 2 RMS(Cart)= 0.01181039 RMS(Int)= 0.00305531 Iteration 3 RMS(Cart)= 0.00003859 RMS(Int)= 0.00305514 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00305514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 -0.00011 0.00033 -0.00024 0.00009 2.03179 R2 2.02801 0.00022 -0.00027 0.00058 0.00032 2.02833 R3 2.48457 0.00250 0.00277 -0.00011 0.00267 2.48724 R4 2.03264 -0.00149 0.00594 -0.00064 0.00714 2.03979 R5 2.85573 0.00003 0.00171 -0.00494 -0.00243 2.85329 R6 4.81361 0.00345 0.18672 0.08724 0.27476 5.08838 R7 2.05301 0.00009 0.00057 0.00069 0.00126 2.05427 R8 2.04663 0.00030 0.00056 0.00131 0.00187 2.04850 R9 2.96616 0.00184 -0.00501 0.00521 -0.00032 2.96585 R10 2.04555 0.00027 0.00086 0.00096 0.00182 2.04737 R11 2.04771 -0.00016 -0.00140 0.00058 -0.00082 2.04688 R12 2.88148 -0.00108 0.00023 -0.00105 -0.00234 2.87914 R13 2.02965 0.00007 -0.00248 0.00063 -0.00186 2.02780 R14 2.48690 0.00155 -0.00288 0.00673 0.00217 2.48907 R15 2.03513 -0.00111 0.00324 -0.00232 0.00093 2.03606 R16 2.02786 -0.00018 -0.00033 0.00032 -0.00002 2.02784 A1 2.03085 -0.00041 -0.00067 -0.00232 -0.00316 2.02770 A2 2.12898 0.00035 0.00099 0.00162 0.00244 2.13141 A3 2.12325 0.00007 -0.00037 0.00125 0.00070 2.12396 A4 2.09393 -0.00046 -0.01303 0.00472 -0.00766 2.08627 A5 2.16919 -0.00110 -0.00673 0.00440 -0.00158 2.16761 A6 2.02003 0.00156 0.01974 -0.00930 0.00857 2.02860 A7 2.10003 0.00067 -0.08560 -0.01965 -0.10624 1.99379 A8 1.87707 0.00166 -0.00488 0.01062 0.00646 1.88353 A9 1.89303 0.00065 -0.00748 0.00933 0.00412 1.89714 A10 2.02471 -0.00128 0.01060 -0.01173 -0.00617 2.01854 A11 1.86195 -0.00014 -0.00275 0.00134 -0.00208 1.85987 A12 1.89239 -0.00050 0.00395 -0.00258 0.00328 1.89567 A13 1.90799 -0.00030 -0.00035 -0.00583 -0.00525 1.90273 A14 1.90321 -0.00102 0.00452 -0.01131 -0.00436 1.89885 A15 1.89269 0.00011 0.00343 -0.00213 0.00322 1.89591 A16 2.02904 -0.00044 -0.01758 -0.00310 -0.02822 2.00082 A17 1.85574 0.00028 -0.00007 0.00510 0.00394 1.85968 A18 1.89570 0.00137 0.00512 0.00575 0.01230 1.90800 A19 1.87989 -0.00024 0.00594 0.00668 0.01556 1.89544 A20 2.04973 -0.00213 0.01693 -0.01768 -0.00098 2.04876 A21 2.12569 0.00426 -0.03472 0.03395 -0.00250 2.12319 A22 2.10725 -0.00211 0.01919 -0.01534 0.00366 2.11092 A23 1.39431 -0.00259 -0.02671 -0.02430 -0.05744 1.33687 A24 1.23118 0.00500 0.08929 0.06410 0.15715 1.38833 A25 2.08303 -0.00092 -0.09728 -0.02634 -0.11972 1.96330 A26 2.09134 0.00181 -0.02005 0.02435 0.00241 2.09374 A27 2.13882 0.00097 0.01420 -0.00386 0.00271 2.14154 A28 2.05290 -0.00277 0.00591 -0.02044 -0.00567 2.04723 D1 3.10570 0.00029 -0.00121 0.03734 0.03589 -3.14159 D2 -0.04543 0.00068 -0.00954 0.01274 0.00342 -0.04200 D3 -0.02005 -0.00047 0.00948 -0.00620 0.00305 -0.01700 D4 3.11201 -0.00008 0.00114 -0.03080 -0.02942 3.08259 D5 -2.61377 0.00023 0.00572 0.05363 0.05694 -2.55683 D6 0.53657 -0.00012 0.01331 0.07613 0.08692 0.62349 D7 -1.80518 -0.00046 -0.07804 -0.07318 -0.15226 -1.95744 D8 0.20235 0.00057 -0.08775 -0.06143 -0.14923 0.05312 D9 2.35668 -0.00023 -0.08650 -0.07011 -0.15732 2.19936 D10 1.32724 -0.00009 -0.08598 -0.09677 -0.18383 1.14341 D11 -2.94842 0.00094 -0.09568 -0.08502 -0.18080 -3.12921 D12 -0.79408 0.00014 -0.09444 -0.09370 -0.18889 -0.98298 D13 0.37676 -0.00126 0.06616 -0.05096 0.01060 0.38736 D14 -1.83605 -0.00243 0.12293 -0.06213 0.05090 -1.78515 D15 2.50220 -0.00170 0.03973 -0.07247 -0.01762 2.48458 D16 -2.02368 0.00091 0.05863 0.07188 0.13037 -1.89331 D17 2.24575 0.00106 0.05452 0.07302 0.12630 2.37205 D18 0.12570 0.00159 0.05623 0.06806 0.12293 0.24864 D19 2.14636 -0.00001 0.05488 0.06801 0.12363 2.26999 D20 0.13261 0.00014 0.05078 0.06915 0.11956 0.25217 D21 -1.98744 0.00067 0.05249 0.06419 0.11619 -1.87125 D22 0.12283 0.00059 0.05616 0.07099 0.12715 0.24998 D23 -1.89092 0.00074 0.05205 0.07213 0.12308 -1.76785 D24 2.27221 0.00127 0.05377 0.06718 0.11971 2.39192 D25 -1.94987 0.00038 0.09314 0.01867 0.11242 -1.83746 D26 1.22587 -0.00020 0.06452 -0.01220 0.05134 1.27721 D27 0.20341 -0.00018 0.09052 0.00602 0.09613 0.29954 D28 -2.90403 -0.00076 0.06191 -0.02485 0.03505 -2.86898 D29 2.20649 0.00072 0.09599 0.01836 0.11557 2.32206 D30 -0.90095 0.00013 0.06738 -0.01250 0.05450 -0.84646 D31 -1.15239 -0.00060 -0.08524 -0.00076 -0.08232 -1.23472 D32 -0.09630 0.00282 0.02178 0.04921 0.07195 -0.02435 D33 3.06300 0.00199 0.04587 0.04656 0.09496 -3.12522 D34 2.02446 -0.00121 -0.11457 -0.03263 -0.14546 1.87900 D35 3.08055 0.00221 -0.00755 0.01734 0.00881 3.08936 D36 -0.04333 0.00138 0.01654 0.01469 0.03183 -0.01151 Item Value Threshold Converged? Maximum Force 0.005004 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.325728 0.001800 NO RMS Displacement 0.111514 0.001200 NO Predicted change in Energy=-1.952174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300067 -3.181608 1.203255 2 1 0 -3.909126 -3.337310 0.331013 3 1 0 -3.664466 -3.609364 2.117755 4 6 0 -2.162661 -2.521141 1.153795 5 1 0 -1.584207 -2.389424 2.055550 6 6 0 -1.561437 -1.960311 -0.112615 7 1 0 -0.654994 -2.520044 -0.328917 8 1 0 -2.243731 -2.147724 -0.933864 9 6 0 -1.209830 -0.431123 -0.078605 10 1 0 -1.913587 0.102912 -0.705773 11 1 0 -0.232144 -0.290946 -0.523266 12 6 0 -1.204037 0.188480 1.313278 13 1 0 -2.031895 0.818388 1.576595 14 6 0 -0.240177 -0.059311 2.176113 15 1 0 0.558642 -0.732335 1.911934 16 1 0 -0.226778 0.356095 3.165444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075176 0.000000 3 H 1.073346 1.823820 0.000000 4 C 1.316190 2.096006 2.090183 0.000000 5 H 2.073196 3.045943 2.412385 1.079408 0.000000 6 C 2.499183 2.757640 3.480899 1.509899 2.210339 7 H 3.127560 3.419475 4.028615 2.114591 2.562456 8 H 2.598469 2.405945 3.669776 2.122341 3.070829 9 C 3.684756 3.987469 4.577166 2.606697 2.920569 10 H 4.044106 4.110016 4.981856 3.225785 3.734319 11 H 4.555103 4.850807 5.455981 3.393111 3.589147 12 C 3.970257 4.551214 4.596140 2.878618 2.709444 13 H 4.212792 4.727082 4.750066 3.368726 3.274123 14 C 4.478629 5.254604 4.932751 3.286592 2.692652 15 H 4.625019 5.407972 5.114127 3.343664 2.712631 16 H 5.080417 5.935902 5.351655 4.009098 3.257660 6 7 8 9 10 6 C 0.000000 7 H 1.087072 0.000000 8 H 1.084019 1.740307 0.000000 9 C 1.569459 2.175796 2.178792 0.000000 10 H 2.175486 2.933594 2.286129 1.083424 0.000000 11 H 2.173117 2.277159 2.768158 1.083164 1.736572 12 C 2.603500 3.214709 3.404182 1.523575 2.141810 13 H 3.285716 4.083131 3.891670 2.230864 2.394808 14 C 3.255427 3.535880 4.248253 2.482383 3.336448 15 H 3.178279 3.112912 4.237355 2.679639 3.696206 16 H 4.229979 4.545998 5.209754 3.479937 4.230337 11 12 13 14 15 11 H 0.000000 12 C 2.132445 0.000000 13 H 2.979789 1.073065 0.000000 14 C 2.709311 1.317160 2.083273 0.000000 15 H 2.598146 2.076855 3.037775 1.077434 0.000000 16 H 3.745033 2.100869 2.448796 1.073088 1.836533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422620 -0.628415 0.274289 2 1 0 -3.030862 0.171441 0.656747 3 1 0 -2.845464 -1.613359 0.330501 4 6 0 -1.234795 -0.414763 -0.250861 5 1 0 -0.659390 -1.249038 -0.622366 6 6 0 -0.617437 0.952087 -0.425172 7 1 0 -0.560119 1.159770 -1.490680 8 1 0 -1.286663 1.692256 -0.001634 9 6 0 0.810688 1.137218 0.198837 10 1 0 0.730606 1.775234 1.070805 11 1 0 1.433669 1.664580 -0.513221 12 6 0 1.507651 -0.160977 0.586411 13 1 0 1.559196 -0.400686 1.631088 14 6 0 2.002524 -0.977361 -0.321073 15 1 0 1.899467 -0.744330 -1.367945 16 1 0 2.483498 -1.902605 -0.067884 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1198202 2.1956445 1.8368833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8364566006 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) = -231.680562367 A.U. after 13 cycles Convg = 0.2863D-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 -0.000603257 -0.000862847 -0.000608244 2 1 0.000069106 0.000316079 0.000172007 3 1 -0.000535399 0.000761245 0.000324743 4 6 0.000899797 -0.000585956 0.003858166 5 1 -0.002863440 -0.000841861 -0.004967040 6 6 -0.000162574 -0.003194813 -0.000855906 7 1 0.000227957 0.000852291 0.000934571 8 1 0.000820120 0.000451830 -0.000468990 9 6 -0.003292817 0.003862321 0.001025865 10 1 -0.000762776 -0.000289517 0.001240155 11 1 0.000074899 -0.000134703 -0.000352684 12 6 0.005445554 -0.005414838 -0.002429396 13 1 -0.000147977 0.000948747 0.000227997 14 6 -0.001673594 0.000602646 -0.000447919 15 1 0.002029508 0.003546032 0.002494835 16 1 0.000474895 -0.000016654 -0.000148160 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445554 RMS 0.001976219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003953421 RMS 0.001254616 Search for a local minimum. Step number 14 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.40D+00 RLast= 7.36D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.680 Quartic linear search produced a step of 1.35931. Iteration 1 RMS(Cart)= 0.14309621 RMS(Int)= 0.02356008 Iteration 2 RMS(Cart)= 0.02558334 RMS(Int)= 0.00477880 Iteration 3 RMS(Cart)= 0.00031816 RMS(Int)= 0.00477222 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00477222 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00477222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03179 -0.00022 0.00012 0.00000 0.00012 2.03191 R2 2.02833 0.00016 0.00043 0.00000 0.00043 2.02876 R3 2.48724 0.00081 0.00363 0.00000 0.00363 2.49086 R4 2.03979 -0.00358 0.00971 0.00000 0.01154 2.05133 R5 2.85329 -0.00009 -0.00331 0.00000 -0.00417 2.84912 R6 5.08838 0.00260 0.37348 0.00000 0.37539 5.46377 R7 2.05427 -0.00043 0.00171 0.00000 0.00171 2.05598 R8 2.04850 -0.00024 0.00254 0.00000 0.00254 2.05104 R9 2.96585 0.00141 -0.00043 0.00000 -0.00161 2.96424 R10 2.04737 -0.00037 0.00247 0.00000 0.00247 2.04985 R11 2.04688 0.00019 -0.00112 0.00000 -0.00112 2.04576 R12 2.87914 -0.00192 -0.00318 0.00000 -0.00412 2.87502 R13 2.02780 0.00073 -0.00252 0.00000 -0.00252 2.02528 R14 2.48907 -0.00090 0.00296 0.00000 0.00074 2.48981 R15 2.03606 -0.00132 0.00126 0.00000 0.00126 2.03732 R16 2.02784 -0.00014 -0.00002 0.00000 -0.00002 2.02782 A1 2.02770 0.00007 -0.00429 0.00000 -0.00475 2.02294 A2 2.13141 -0.00015 0.00331 0.00000 0.00285 2.13427 A3 2.12396 0.00010 0.00096 0.00000 0.00050 2.12446 A4 2.08627 0.00019 -0.01042 0.00000 -0.00746 2.07881 A5 2.16761 -0.00064 -0.00215 0.00000 0.00147 2.16908 A6 2.02860 0.00049 0.01165 0.00000 0.00373 2.03234 A7 1.99379 0.00188 -0.14441 0.00000 -0.14558 1.84822 A8 1.88353 0.00152 0.00879 0.00000 0.00978 1.89331 A9 1.89714 0.00026 0.00560 0.00000 0.01134 1.90849 A10 2.01854 -0.00170 -0.00838 0.00000 -0.01946 1.99908 A11 1.85987 0.00006 -0.00283 0.00000 -0.00423 1.85564 A12 1.89567 -0.00037 0.00446 0.00000 0.00936 1.90503 A13 1.90273 0.00036 -0.00714 0.00000 -0.00576 1.89698 A14 1.89885 -0.00039 -0.00593 0.00000 -0.00283 1.89602 A15 1.89591 0.00001 0.00437 0.00000 0.00729 1.90320 A16 2.00082 0.00033 -0.03837 0.00000 -0.04818 1.95264 A17 1.85968 0.00042 0.00535 0.00000 0.00367 1.86335 A18 1.90800 0.00046 0.01672 0.00000 0.01644 1.92445 A19 1.89544 -0.00082 0.02115 0.00000 0.02634 1.92178 A20 2.04876 -0.00170 -0.00133 0.00000 -0.00606 2.04270 A21 2.12319 0.00395 -0.00339 0.00000 0.00043 2.12362 A22 2.11092 -0.00225 0.00498 0.00000 0.00044 2.11135 A23 1.33687 -0.00289 -0.07808 0.00000 -0.08427 1.25260 A24 1.38833 0.00385 0.21361 0.00000 0.21421 1.60254 A25 1.96330 0.00090 -0.16274 0.00000 -0.15746 1.80584 A26 2.09374 0.00173 0.00327 0.00000 0.00529 2.09903 A27 2.14154 0.00034 0.00369 0.00000 -0.00991 2.13162 A28 2.04723 -0.00202 -0.00771 0.00000 0.00320 2.05043 D1 -3.14159 -0.00076 0.04879 0.00000 0.04857 -3.09302 D2 -0.04200 0.00030 0.00465 0.00000 0.00485 -0.03715 D3 -0.01700 0.00031 0.00414 0.00000 0.00394 -0.01306 D4 3.08259 0.00137 -0.03999 0.00000 -0.03977 3.04281 D5 -2.55683 0.00070 0.07740 0.00000 0.07035 -2.48648 D6 0.62349 -0.00025 0.11815 0.00000 0.11071 0.73421 D7 -1.95744 -0.00073 -0.20696 0.00000 -0.20986 -2.16730 D8 0.05312 0.00028 -0.20284 0.00000 -0.20362 -0.15050 D9 2.19936 -0.00025 -0.21385 0.00000 -0.21617 1.98319 D10 1.14341 0.00030 -0.24988 0.00000 -0.25276 0.89065 D11 -3.12921 0.00131 -0.24576 0.00000 -0.24652 2.90745 D12 -0.98298 0.00077 -0.25676 0.00000 -0.25906 -1.24204 D13 0.38736 -0.00083 0.01441 0.00000 0.00564 0.39300 D14 -1.78515 -0.00224 0.06919 0.00000 0.05997 -1.72518 D15 2.48458 -0.00148 -0.02395 0.00000 -0.00070 2.48388 D16 -1.89331 0.00132 0.17722 0.00000 0.17553 -1.71778 D17 2.37205 0.00103 0.17168 0.00000 0.16876 2.54081 D18 0.24864 0.00187 0.16710 0.00000 0.16210 0.41073 D19 2.26999 0.00079 0.16805 0.00000 0.16911 2.43910 D20 0.25217 0.00050 0.16252 0.00000 0.16234 0.41451 D21 -1.87125 0.00133 0.15794 0.00000 0.15568 -1.71557 D22 0.24998 0.00073 0.17283 0.00000 0.17218 0.42216 D23 -1.76785 0.00044 0.16730 0.00000 0.16541 -1.60244 D24 2.39192 0.00127 0.16272 0.00000 0.15875 2.55067 D25 -1.83746 -0.00008 0.15281 0.00000 0.15416 -1.68330 D26 1.27721 0.00012 0.06979 0.00000 0.06942 1.34663 D27 0.29954 0.00000 0.13066 0.00000 0.12928 0.42882 D28 -2.86898 0.00021 0.04765 0.00000 0.04454 -2.82444 D29 2.32206 0.00030 0.15709 0.00000 0.15843 2.48049 D30 -0.84646 0.00050 0.07408 0.00000 0.07369 -0.77277 D31 -1.23472 -0.00066 -0.11190 0.00000 -0.10653 -1.34125 D32 -0.02435 0.00129 0.09780 0.00000 0.09977 0.07541 D33 -3.12522 0.00002 0.12908 0.00000 0.13042 -2.99480 D34 1.87900 -0.00044 -0.19772 0.00000 -0.19468 1.68432 D35 3.08936 0.00151 0.01198 0.00000 0.01162 3.10098 D36 -0.01151 0.00024 0.04326 0.00000 0.04228 0.03077 Item Value Threshold Converged? Maximum Force 0.003953 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.513328 0.001800 NO RMS Displacement 0.151761 0.001200 NO Predicted change in Energy=-1.701432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.377514 -3.058737 1.171498 2 1 0 -3.979954 -3.126640 0.283470 3 1 0 -3.794788 -3.500940 2.056313 4 6 0 -2.171334 -2.527231 1.165039 5 1 0 -1.589839 -2.526198 2.081667 6 6 0 -1.481348 -2.002162 -0.068394 7 1 0 -0.523363 -2.507908 -0.169300 8 1 0 -2.061242 -2.269365 -0.946084 9 6 0 -1.247453 -0.451098 -0.073584 10 1 0 -2.033193 0.015945 -0.657645 11 1 0 -0.313904 -0.236306 -0.577877 12 6 0 -1.225418 0.123617 1.334910 13 1 0 -2.138783 0.546746 1.702785 14 6 0 -0.174066 -0.005513 2.118442 15 1 0 0.726863 -0.466867 1.747248 16 1 0 -0.195157 0.277890 3.153204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075240 0.000000 3 H 1.073573 1.821362 0.000000 4 C 1.318109 2.099420 2.092387 0.000000 5 H 2.075520 3.050687 2.410926 1.085515 0.000000 6 C 2.499826 2.762479 3.480333 1.507692 2.215660 7 H 3.201145 3.540600 4.079422 2.120528 2.490895 8 H 2.615308 2.434785 3.679177 2.129661 3.074974 9 C 3.589870 3.840908 4.508537 2.588063 3.011374 10 H 3.821863 3.814632 4.778835 3.131933 3.763361 11 H 4.517979 4.747196 5.450994 3.425804 3.734272 12 C 3.845204 4.388299 4.501055 2.819682 2.777043 13 H 3.849186 4.347198 4.387607 3.120828 3.144500 14 C 4.525589 5.252937 5.033041 3.355163 2.891301 15 H 4.888270 5.600996 5.454030 3.603277 3.117657 16 H 5.018728 5.843876 5.332923 3.965700 3.310021 6 7 8 9 10 6 C 0.000000 7 H 1.087978 0.000000 8 H 1.085364 1.739359 0.000000 9 C 1.568608 2.182644 2.174765 0.000000 10 H 2.173593 2.981259 2.303612 1.084733 0.000000 11 H 2.177325 2.317538 2.705937 1.082572 1.739525 12 C 2.560019 3.111343 3.409971 1.521393 2.152759 13 H 3.172732 3.930037 3.866911 2.223881 2.421679 14 C 3.236950 3.408483 4.251798 2.481065 3.341179 15 H 3.244978 3.066279 4.275110 2.685814 3.692496 16 H 4.151098 4.348267 5.174451 3.471442 4.239052 11 12 13 14 15 11 H 0.000000 12 C 2.149222 0.000000 13 H 3.024032 1.071730 0.000000 14 C 2.709789 1.317551 2.082757 0.000000 15 H 2.557843 2.080888 3.039953 1.078103 0.000000 16 H 3.768217 2.095574 2.440017 1.073077 1.838885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389506 -0.616735 0.282580 2 1 0 -2.946386 0.184156 0.734904 3 1 0 -2.857429 -1.582773 0.301997 4 6 0 -1.234291 -0.418193 -0.320305 5 1 0 -0.737717 -1.256261 -0.799263 6 6 0 -0.585510 0.932277 -0.488971 7 1 0 -0.398182 1.094961 -1.548282 8 1 0 -1.280691 1.706320 -0.179784 9 6 0 0.755194 1.114607 0.304627 10 1 0 0.542836 1.645346 1.226509 11 1 0 1.423481 1.742802 -0.270460 12 6 0 1.421411 -0.219505 0.606182 13 1 0 1.237574 -0.648851 1.570791 14 6 0 2.088412 -0.883750 -0.315680 15 1 0 2.234569 -0.456269 -1.294558 16 1 0 2.447684 -1.881635 -0.152449 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2021789 2.1980043 1.8794467 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 220.3906866745 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) = -231.682302696 A.U. after 13 cycles Convg = 0.3472D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002050793 -0.002716736 -0.001027102 2 1 0.000186842 0.001483898 0.000077584 3 1 -0.000962916 0.002600661 0.000925898 4 6 0.000226489 -0.008016816 0.006357130 5 1 -0.004894485 0.002696529 -0.008028266 6 6 0.000898980 -0.000361897 -0.004624153 7 1 -0.000354278 0.002032670 0.002269419 8 1 0.000244627 0.000330709 0.000784607 9 6 -0.004155741 0.003061899 0.000683825 10 1 -0.000371225 -0.000010446 0.002504011 11 1 0.001020220 0.000054469 0.000392839 12 6 0.006969387 -0.007407860 -0.002764192 13 1 -0.001128436 0.001032814 0.000827646 14 6 -0.002322550 -0.000507352 -0.000762432 15 1 0.000029485 0.002263918 0.003257286 16 1 0.002562808 0.003463539 -0.000874099 ------------------------------------------------------------------- Cartesian Forces: Max 0.008028266 RMS 0.003049902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006849835 RMS 0.001771562 Search for a local minimum. Step number 15 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Eigenvalues --- 0.00120 0.00347 0.00861 0.01306 0.02289 Eigenvalues --- 0.02686 0.02847 0.03137 0.03663 0.03897 Eigenvalues --- 0.04597 0.05325 0.05887 0.06747 0.07473 Eigenvalues --- 0.09186 0.09730 0.10620 0.12407 0.12582 Eigenvalues --- 0.14790 0.15916 0.16033 0.16151 0.17217 Eigenvalues --- 0.18345 0.21627 0.26901 0.28077 0.28899 Eigenvalues --- 0.34086 0.37196 0.37223 0.37230 0.37233 Eigenvalues --- 0.37238 0.37245 0.37276 0.37439 0.37749 Eigenvalues --- 0.59180 0.639811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06090194D-03. Quartic linear search produced a step of 0.16254. Iteration 1 RMS(Cart)= 0.08001771 RMS(Int)= 0.00266823 Iteration 2 RMS(Cart)= 0.00345413 RMS(Int)= 0.00064417 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00064417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 -0.00026 0.00002 -0.00021 -0.00019 2.03172 R2 2.02876 0.00007 0.00007 0.00046 0.00053 2.02929 R3 2.49086 -0.00172 0.00059 0.00055 0.00114 2.49200 R4 2.05133 -0.00685 0.00188 -0.00925 -0.00742 2.04391 R5 2.84912 0.00110 -0.00068 0.00341 0.00240 2.85153 R6 5.46377 0.00279 0.06102 0.14141 0.20299 5.66676 R7 2.05598 -0.00147 0.00028 -0.00219 -0.00192 2.05407 R8 2.05104 -0.00085 0.00041 -0.00052 -0.00011 2.05093 R9 2.96424 0.00010 -0.00026 0.00254 0.00167 2.96591 R10 2.04985 -0.00108 0.00040 -0.00122 -0.00082 2.04903 R11 2.04576 0.00071 -0.00018 0.00181 0.00162 2.04739 R12 2.87502 -0.00282 -0.00067 -0.01104 -0.01185 2.86317 R13 2.02528 0.00165 -0.00041 0.00332 0.00291 2.02818 R14 2.48981 -0.00191 0.00012 -0.00114 -0.00100 2.48881 R15 2.03732 -0.00207 0.00021 -0.00449 -0.00429 2.03303 R16 2.02782 0.00002 0.00000 0.00093 0.00093 2.02875 A1 2.02294 0.00072 -0.00077 0.00166 -0.00008 2.02287 A2 2.13427 -0.00079 0.00046 -0.00094 -0.00143 2.13284 A3 2.12446 0.00025 0.00008 0.00372 0.00285 2.12730 A4 2.07881 0.00085 -0.00121 0.00468 0.00329 2.08210 A5 2.16908 -0.00031 0.00024 0.00312 0.00318 2.17225 A6 2.03234 -0.00038 0.00061 -0.00272 -0.00364 2.02869 A7 1.84822 0.00345 -0.02366 -0.00365 -0.02831 1.81991 A8 1.89331 0.00164 0.00159 0.00401 0.00617 1.89947 A9 1.90849 -0.00052 0.00184 0.00336 0.00585 1.91434 A10 1.99908 -0.00190 -0.00316 -0.00764 -0.01305 1.98603 A11 1.85564 0.00066 -0.00069 0.01164 0.01063 1.86627 A12 1.90503 -0.00122 0.00152 -0.00837 -0.00644 1.89859 A13 1.89698 0.00150 -0.00094 -0.00153 -0.00159 1.89538 A14 1.89602 -0.00008 -0.00046 -0.00182 -0.00167 1.89434 A15 1.90320 -0.00010 0.00119 -0.00053 0.00135 1.90455 A16 1.95264 0.00144 -0.00783 0.00212 -0.00801 1.94463 A17 1.86335 0.00092 0.00060 0.01121 0.01146 1.87481 A18 1.92445 -0.00031 0.00267 -0.00309 0.00012 1.92456 A19 1.92178 -0.00187 0.00428 -0.00738 -0.00241 1.91937 A20 2.04270 -0.00156 -0.00099 -0.01478 -0.01593 2.02676 A21 2.12362 0.00414 0.00007 0.03312 0.03294 2.15656 A22 2.11135 -0.00246 0.00007 -0.01663 -0.01668 2.09467 A23 1.25260 -0.00364 -0.01370 -0.04522 -0.05866 1.19394 A24 1.60254 0.00262 0.03482 0.04583 0.08007 1.68261 A25 1.80584 0.00366 -0.02559 0.02985 0.00450 1.81035 A26 2.09903 0.00162 0.00086 0.02064 0.02223 2.12126 A27 2.13162 0.00074 -0.00161 -0.00053 -0.00343 2.12819 A28 2.05043 -0.00223 0.00052 -0.01843 -0.01764 2.03279 D1 -3.09302 -0.00223 0.00789 -0.05900 -0.05134 3.13882 D2 -0.03715 0.00007 0.00079 0.01436 0.01540 -0.02175 D3 -0.01306 0.00135 0.00064 0.03116 0.03156 0.01850 D4 3.04281 0.00365 -0.00646 0.10453 0.09829 3.14111 D5 -2.48648 0.00102 0.01144 0.03583 0.04705 -2.43943 D6 0.73421 -0.00110 0.01800 -0.03212 -0.01460 0.71961 D7 -2.16730 -0.00157 -0.03411 -0.11394 -0.14831 -2.31561 D8 -0.15050 -0.00017 -0.03310 -0.09610 -0.12894 -0.27944 D9 1.98319 0.00006 -0.03514 -0.10090 -0.13574 1.84745 D10 0.89065 0.00073 -0.04108 -0.04203 -0.08313 0.80752 D11 2.90745 0.00213 -0.04007 -0.02419 -0.06376 2.84369 D12 -1.24204 0.00236 -0.04211 -0.02899 -0.07056 -1.31260 D13 0.39300 -0.00057 0.00092 0.03791 0.03674 0.42974 D14 -1.72518 -0.00193 0.00975 0.02531 0.03533 -1.68985 D15 2.48388 -0.00099 -0.00011 0.02616 0.02755 2.51143 D16 -1.71778 0.00157 0.02853 0.09710 0.12565 -1.59213 D17 2.54081 0.00058 0.02743 0.08506 0.11218 2.65299 D18 0.41073 0.00205 0.02635 0.09335 0.11952 0.53026 D19 2.43910 0.00167 0.02749 0.10349 0.13133 2.57044 D20 0.41451 0.00067 0.02639 0.09145 0.11787 0.53238 D21 -1.71557 0.00215 0.02530 0.09974 0.12521 -1.59036 D22 0.42216 0.00072 0.02799 0.09502 0.12306 0.54522 D23 -1.60244 -0.00028 0.02689 0.08298 0.10960 -1.49284 D24 2.55067 0.00120 0.02580 0.09127 0.11694 2.66761 D25 -1.68330 -0.00066 0.02506 -0.02955 -0.00436 -1.68765 D26 1.34663 0.00039 0.01128 -0.01351 -0.00227 1.34436 D27 0.42882 -0.00001 0.02101 -0.03257 -0.01173 0.41709 D28 -2.82444 0.00104 0.00724 -0.01653 -0.00964 -2.83408 D29 2.48049 -0.00021 0.02575 -0.02518 0.00093 2.48142 D30 -0.77277 0.00084 0.01198 -0.00914 0.00302 -0.76975 D31 -1.34125 -0.00058 -0.01732 -0.02499 -0.04159 -1.38284 D32 0.07541 -0.00037 0.01622 -0.00625 0.01027 0.08568 D33 -2.99480 -0.00262 0.02120 -0.03408 -0.01285 -3.00765 D34 1.68432 0.00059 -0.03164 -0.00803 -0.03921 1.64512 D35 3.10098 0.00080 0.00189 0.01071 0.01265 3.11364 D36 0.03077 -0.00145 0.00687 -0.01713 -0.01047 0.02030 Item Value Threshold Converged? Maximum Force 0.006850 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.203714 0.001800 NO RMS Displacement 0.079955 0.001200 NO Predicted change in Energy=-1.849804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.405558 -3.031927 1.132958 2 1 0 -4.000168 -3.037621 0.237227 3 1 0 -3.886140 -3.406040 2.017405 4 6 0 -2.169578 -2.572642 1.153081 5 1 0 -1.614724 -2.586934 2.081395 6 6 0 -1.438779 -2.034912 -0.052635 7 1 0 -0.447642 -2.479651 -0.089350 8 1 0 -1.954852 -2.337878 -0.958047 9 6 0 -1.292018 -0.472309 -0.059169 10 1 0 -2.140994 -0.048514 -0.583897 11 1 0 -0.400725 -0.201842 -0.612583 12 6 0 -1.215103 0.082092 1.348780 13 1 0 -2.134764 0.448596 1.763272 14 6 0 -0.133396 0.020310 2.097535 15 1 0 0.794644 -0.366524 1.714753 16 1 0 -0.140695 0.311029 3.130966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075141 0.000000 3 H 1.073855 1.821474 0.000000 4 C 1.318710 2.099061 2.094801 0.000000 5 H 2.074763 3.048675 2.415442 1.081589 0.000000 6 C 2.503575 2.765892 3.486349 1.508964 2.211282 7 H 3.247817 3.610876 4.137617 2.125405 2.466926 8 H 2.637908 2.470150 3.704613 2.134967 3.068538 9 C 3.527019 3.742025 4.432652 2.578965 3.026185 10 H 3.667079 3.614628 4.591871 3.064169 3.718107 11 H 4.481665 4.660452 5.415887 3.444866 3.797364 12 C 3.813369 4.327210 4.443935 2.827884 2.796447 13 H 3.758491 4.238190 4.241476 3.082438 3.096140 14 C 4.577511 5.269119 5.082261 3.429494 2.998718 15 H 5.008448 5.684018 5.589274 3.737517 3.296922 16 H 5.081999 5.872198 5.393048 4.042765 3.416511 6 7 8 9 10 6 C 0.000000 7 H 1.086965 0.000000 8 H 1.085307 1.745399 0.000000 9 C 1.569494 2.177913 2.174323 0.000000 10 H 2.172814 3.003738 2.327192 1.084297 0.000000 11 H 2.179735 2.337603 2.664077 1.083431 1.747245 12 C 2.548666 3.036402 3.424169 1.515123 2.146992 13 H 3.154319 3.853987 3.899024 2.208977 2.399242 14 C 3.248260 3.336318 4.267943 2.497289 3.350413 15 H 3.300811 3.043578 4.311592 2.740830 3.742044 16 H 4.162184 4.272299 5.198836 3.480822 4.234463 11 12 13 14 15 11 H 0.000000 12 C 2.142609 0.000000 13 H 3.012416 1.073269 0.000000 14 C 2.732317 1.317020 2.073798 0.000000 15 H 2.621550 2.091476 3.041086 1.075834 0.000000 16 H 3.787454 2.093549 2.421946 1.073568 1.827456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382438 -0.617787 0.283946 2 1 0 -2.904758 0.181222 0.778611 3 1 0 -2.826266 -1.591908 0.369203 4 6 0 -1.253385 -0.421420 -0.368492 5 1 0 -0.765986 -1.259987 -0.847116 6 6 0 -0.579729 0.919741 -0.524841 7 1 0 -0.301856 1.053421 -1.567151 8 1 0 -1.280614 1.711562 -0.280566 9 6 0 0.701022 1.092607 0.365724 10 1 0 0.405842 1.530329 1.312808 11 1 0 1.377290 1.788352 -0.116381 12 6 0 1.398684 -0.232689 0.594751 13 1 0 1.167118 -0.736025 1.513956 14 6 0 2.151782 -0.824810 -0.309006 15 1 0 2.378251 -0.353453 -1.249195 16 1 0 2.535356 -1.817361 -0.166657 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2880912 2.1686449 1.8833530 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 220.3430062188 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) = -231.684645872 A.U. after 11 cycles Convg = 0.6481D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846911 0.002580616 0.000008309 2 1 0.000883571 -0.000442073 -0.000459384 3 1 0.000732534 -0.000326076 0.000004643 4 6 -0.003305034 -0.004190837 0.004375264 5 1 -0.002833638 0.001531559 -0.005585806 6 6 0.002211963 -0.000349397 -0.004267424 7 1 -0.000549091 0.001380756 0.001444974 8 1 0.000489345 0.000016082 0.000699332 9 6 -0.001213960 -0.000421610 0.000722843 10 1 0.000109593 0.000276072 0.002138241 11 1 0.000079861 -0.000605862 -0.000773396 12 6 0.002380375 -0.004225881 0.001402008 13 1 -0.000528905 0.000701354 0.000929494 14 6 -0.000493480 0.000261915 -0.000170256 15 1 0.000118102 0.000652851 0.000554849 16 1 0.001071853 0.003160530 -0.001023689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585806 RMS 0.001908694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004330621 RMS 0.001237267 Search for a local minimum. Step number 16 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 1.27D+00 RLast= 5.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00347 0.00909 0.01336 0.01972 Eigenvalues --- 0.02634 0.02819 0.03254 0.03802 0.04058 Eigenvalues --- 0.04432 0.05254 0.05492 0.06602 0.07589 Eigenvalues --- 0.09015 0.09593 0.10675 0.12081 0.12893 Eigenvalues --- 0.13607 0.15948 0.16041 0.16115 0.17868 Eigenvalues --- 0.18472 0.21078 0.27003 0.27852 0.29158 Eigenvalues --- 0.32680 0.37176 0.37203 0.37230 0.37231 Eigenvalues --- 0.37234 0.37238 0.37281 0.37392 0.37757 Eigenvalues --- 0.59004 0.636531000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01089218D-03. Quartic linear search produced a step of 1.13983. Iteration 1 RMS(Cart)= 0.12732576 RMS(Int)= 0.03242697 Iteration 2 RMS(Cart)= 0.04267280 RMS(Int)= 0.00295828 Iteration 3 RMS(Cart)= 0.00067401 RMS(Int)= 0.00292059 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00292059 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00292059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 -0.00010 -0.00021 0.00012 -0.00009 2.03163 R2 2.02929 -0.00021 0.00061 -0.00055 0.00006 2.02935 R3 2.49200 -0.00293 0.00129 -0.00420 -0.00291 2.48909 R4 2.04391 -0.00433 -0.00846 -0.00547 -0.01492 2.02899 R5 2.85153 0.00070 0.00274 0.00125 0.00376 2.85529 R6 5.66676 0.00194 0.23137 0.17816 0.41104 6.07779 R7 2.05407 -0.00111 -0.00218 -0.00252 -0.00470 2.04936 R8 2.05093 -0.00082 -0.00012 -0.00159 -0.00171 2.04922 R9 2.96591 -0.00161 0.00191 -0.00870 -0.00964 2.95627 R10 2.04903 -0.00101 -0.00094 -0.00237 -0.00331 2.04572 R11 2.04739 0.00031 0.00185 0.00132 0.00317 2.05056 R12 2.86317 -0.00001 -0.01351 -0.00140 -0.01550 2.84767 R13 2.02818 0.00105 0.00332 0.00299 0.00630 2.03449 R14 2.48881 -0.00190 -0.00114 -0.00554 -0.00521 2.48359 R15 2.03303 -0.00033 -0.00489 0.00047 -0.00442 2.02861 R16 2.02875 -0.00014 0.00106 0.00075 0.00180 2.03056 A1 2.02287 0.00086 -0.00009 0.00469 0.00352 2.02639 A2 2.13284 -0.00061 -0.00163 -0.00214 -0.00485 2.12798 A3 2.12730 -0.00024 0.00324 -0.00066 0.00150 2.12880 A4 2.08210 0.00150 0.00375 0.00917 0.01274 2.09484 A5 2.17225 -0.00052 0.00362 -0.00232 0.00130 2.17355 A6 2.02869 -0.00098 -0.00415 -0.00736 -0.01416 2.01454 A7 1.81991 0.00238 -0.03227 -0.00551 -0.04650 1.77341 A8 1.89947 0.00171 0.00703 0.01146 0.02102 1.92050 A9 1.91434 -0.00041 0.00667 0.00179 0.00886 1.92320 A10 1.98603 -0.00229 -0.01487 -0.02183 -0.04347 1.94256 A11 1.86627 0.00018 0.01211 0.01004 0.02110 1.88737 A12 1.89859 -0.00062 -0.00735 -0.00506 -0.01360 1.88499 A13 1.89538 0.00156 -0.00182 0.00542 0.00858 1.90396 A14 1.89434 -0.00030 -0.00191 0.00320 0.00416 1.89851 A15 1.90455 -0.00080 0.00154 -0.01035 -0.00506 1.89949 A16 1.94463 0.00213 -0.00913 0.00529 -0.01586 1.92876 A17 1.87481 0.00060 0.01306 0.00504 0.01656 1.89138 A18 1.92456 -0.00084 0.00013 -0.00917 -0.00438 1.92019 A19 1.91937 -0.00085 -0.00275 0.00589 0.00545 1.92482 A20 2.02676 0.00026 -0.01816 0.00360 -0.01319 2.01357 A21 2.15656 0.00094 0.03755 0.00721 0.04116 2.19772 A22 2.09467 -0.00110 -0.01902 -0.00773 -0.02518 2.06949 A23 1.19394 -0.00294 -0.06686 -0.06866 -0.13238 1.06156 A24 1.68261 0.00123 0.09127 0.04556 0.13279 1.81540 A25 1.81035 0.00318 0.00513 0.04402 0.04778 1.85813 A26 2.12126 0.00067 0.02534 0.00402 0.03140 2.15266 A27 2.12819 -0.00020 -0.00391 -0.00506 -0.00791 2.12028 A28 2.03279 -0.00041 -0.02011 0.00201 -0.02256 2.01023 D1 3.13882 0.00045 -0.05852 0.07356 0.01381 -3.13055 D2 -0.02175 0.00093 0.01755 0.03970 0.05848 0.03672 D3 0.01850 -0.00071 0.03597 -0.03732 -0.00258 0.01592 D4 3.14111 -0.00023 0.11204 -0.07117 0.04209 -3.09999 D5 -2.43943 0.00040 0.05363 -0.08815 -0.02993 -2.46936 D6 0.71961 -0.00004 -0.01664 -0.05706 -0.07080 0.64881 D7 -2.31561 -0.00048 -0.16905 -0.01025 -0.17895 -2.49456 D8 -0.27944 0.00048 -0.14697 0.00936 -0.13546 -0.41490 D9 1.84745 0.00061 -0.15472 0.00253 -0.14777 1.69968 D10 0.80752 0.00001 -0.09475 -0.04301 -0.13587 0.67165 D11 2.84369 0.00097 -0.07267 -0.02339 -0.09239 2.75131 D12 -1.31260 0.00110 -0.08042 -0.03022 -0.10470 -1.41730 D13 0.42974 0.00078 0.04187 0.09135 0.12850 0.55824 D14 -1.68985 0.00022 0.04027 0.09743 0.14281 -1.54704 D15 2.51143 -0.00062 0.03140 0.06797 0.09416 2.60559 D16 -1.59213 0.00144 0.14322 0.13337 0.27786 -1.31427 D17 2.65299 0.00133 0.12787 0.13128 0.25854 2.91153 D18 0.53026 0.00154 0.13624 0.12743 0.26519 0.79545 D19 2.57044 0.00123 0.14970 0.13696 0.28857 2.85901 D20 0.53238 0.00112 0.13435 0.13487 0.26925 0.80163 D21 -1.59036 0.00134 0.14272 0.13102 0.27591 -1.31445 D22 0.54522 0.00050 0.14027 0.12484 0.26630 0.81152 D23 -1.49284 0.00039 0.12492 0.12275 0.24698 -1.24586 D24 2.66761 0.00061 0.13329 0.11890 0.25363 2.92125 D25 -1.68765 -0.00018 -0.00497 -0.03415 -0.03846 -1.72611 D26 1.34436 0.00083 -0.00258 -0.00220 -0.00489 1.33947 D27 0.41709 0.00029 -0.01337 -0.03279 -0.04644 0.37065 D28 -2.83408 0.00129 -0.01099 -0.00084 -0.01286 -2.84695 D29 2.48142 -0.00001 0.00106 -0.02859 -0.02535 2.45608 D30 -0.76975 0.00100 0.00344 0.00337 0.00823 -0.76152 D31 -1.38284 0.00001 -0.04740 -0.04383 -0.08753 -1.47037 D32 0.08568 -0.00068 0.01171 -0.03340 -0.02057 0.06511 D33 -3.00765 -0.00220 -0.01464 -0.05855 -0.07219 -3.07984 D34 1.64512 0.00115 -0.04469 -0.00997 -0.05210 1.59302 D35 3.11364 0.00045 0.01442 0.00046 0.01486 3.12850 D36 0.02030 -0.00107 -0.01193 -0.02469 -0.03676 -0.01645 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.407737 0.001800 NO RMS Displacement 0.157495 0.001200 NO Predicted change in Energy=-2.976863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479995 -3.007264 1.021181 2 1 0 -3.983453 -3.008548 0.071257 3 1 0 -4.056289 -3.345505 1.861838 4 6 0 -2.230835 -2.608849 1.146890 5 1 0 -1.754452 -2.629809 2.108888 6 6 0 -1.384208 -2.074378 0.015280 7 1 0 -0.359557 -2.411767 0.126416 8 1 0 -1.757970 -2.437611 -0.935662 9 6 0 -1.379087 -0.510077 -0.000841 10 1 0 -2.327020 -0.162534 -0.391407 11 1 0 -0.590498 -0.169185 -0.663700 12 6 0 -1.163963 0.031553 1.388826 13 1 0 -2.055645 0.342379 1.905904 14 6 0 -0.017645 0.076005 2.030122 15 1 0 0.915033 -0.226374 1.593005 16 1 0 0.045089 0.427197 3.043695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075094 0.000000 3 H 1.073884 1.823466 0.000000 4 C 1.317171 2.094855 2.094301 0.000000 5 H 2.074387 3.043654 2.423161 1.073695 0.000000 6 C 2.504883 2.762586 3.487916 1.510953 2.197448 7 H 3.300356 3.673120 4.189198 2.140535 2.433818 8 H 2.668166 2.508512 3.732633 2.142417 3.050613 9 C 3.419691 3.609748 4.321648 2.539213 3.014153 10 H 3.378942 3.325301 4.266004 2.891378 3.559039 11 H 4.386651 4.484896 5.336578 3.452666 3.885448 12 C 3.838434 4.350601 4.471444 2.858053 2.819577 13 H 3.745881 4.279146 4.195832 3.052300 2.994298 14 C 4.744722 5.392519 5.295819 3.589812 3.216230 15 H 5.232266 5.835356 5.874972 3.971359 3.628882 16 H 5.320931 6.071975 5.696610 4.242083 3.668446 6 7 8 9 10 6 C 0.000000 7 H 1.084477 0.000000 8 H 1.084402 1.756199 0.000000 9 C 1.564393 2.161494 2.175507 0.000000 10 H 2.170124 3.032837 2.407490 1.082546 0.000000 11 H 2.172729 2.388888 2.565679 1.085109 1.757753 12 C 2.523902 2.865407 3.442798 1.506923 2.135323 13 H 3.141019 3.691695 3.986408 2.195470 2.367746 14 C 3.248266 3.151192 4.259445 2.514325 3.354686 15 H 3.345272 2.924279 4.292863 2.807814 3.801694 16 H 4.179960 4.090718 5.224311 3.489407 4.215995 11 12 13 14 15 11 H 0.000000 12 C 2.140566 0.000000 13 H 3.001869 1.076605 0.000000 14 C 2.764952 1.314261 2.059084 0.000000 15 H 2.713414 2.104861 3.040775 1.073496 0.000000 16 H 3.808467 2.087326 2.390574 1.074523 1.813411 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421707 -0.571242 -0.270594 2 1 0 2.921904 0.271206 -0.713214 3 1 0 2.893494 -1.526199 -0.407346 4 6 0 1.293201 -0.439915 0.395863 5 1 0 0.824829 -1.300881 0.834252 6 6 0 0.553635 0.864823 0.579382 7 1 0 0.116856 0.908042 1.571071 8 1 0 1.236967 1.700310 0.474760 9 6 0 -0.601644 1.014935 -0.464707 10 1 0 -0.171566 1.260134 -1.427419 11 1 0 -1.245538 1.833267 -0.159429 12 6 0 -1.393121 -0.263561 -0.563847 13 1 0 -1.136970 -0.901575 -1.392342 14 6 0 -2.286927 -0.686156 0.302066 15 1 0 -2.590441 -0.118589 1.161218 16 1 0 -2.770644 -1.639015 0.189472 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8102789 2.0626917 1.8600117 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 220.3206415995 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) = -231.687618859 A.U. after 13 cycles Convg = 0.4956D-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 0.000671729 0.000274538 -0.000335862 2 1 0.000099849 0.000217953 -0.000105356 3 1 0.000701306 -0.000572151 -0.000160303 4 6 -0.001822773 -0.002325689 -0.001120890 5 1 -0.001013608 0.000871553 0.000741046 6 6 -0.001351435 0.002891651 -0.002030615 7 1 -0.000635458 -0.000889590 0.000767689 8 1 0.000579583 -0.000100001 -0.000057973 9 6 0.004263928 -0.004958296 -0.001802479 10 1 0.000003843 0.000154431 0.000301264 11 1 -0.001081711 -0.000019600 -0.000674554 12 6 -0.004648990 0.001867789 0.005962847 13 1 0.000715884 0.000183440 -0.000241024 14 6 0.004211836 0.002842030 0.002213105 15 1 0.000039540 -0.000847652 -0.002862156 16 1 -0.000733523 0.000409594 -0.000594739 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962847 RMS 0.001936623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003874895 RMS 0.001015642 Search for a local minimum. Step number 17 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Trust test= 9.99D-01 RLast= 1.02D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00321 0.00893 0.01359 0.01594 Eigenvalues --- 0.02651 0.02720 0.03382 0.04020 0.04101 Eigenvalues --- 0.04338 0.05332 0.05493 0.06930 0.07824 Eigenvalues --- 0.08803 0.09190 0.10642 0.12011 0.12974 Eigenvalues --- 0.13435 0.15976 0.16050 0.16114 0.17556 Eigenvalues --- 0.17962 0.20860 0.27023 0.27856 0.28888 Eigenvalues --- 0.33487 0.37176 0.37201 0.37230 0.37232 Eigenvalues --- 0.37235 0.37244 0.37285 0.37499 0.37817 Eigenvalues --- 0.58892 0.634171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28023231D-03. Quartic linear search produced a step of 0.27129. Iteration 1 RMS(Cart)= 0.09362033 RMS(Int)= 0.00365580 Iteration 2 RMS(Cart)= 0.00408270 RMS(Int)= 0.00171573 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00171572 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 0.00005 -0.00002 0.00015 0.00012 2.03176 R2 2.02935 -0.00032 0.00001 -0.00067 -0.00066 2.02869 R3 2.48909 -0.00132 -0.00079 -0.00102 -0.00181 2.48728 R4 2.02899 0.00155 -0.00405 0.00764 0.00337 2.03236 R5 2.85529 0.00009 0.00102 -0.00035 0.00170 2.85699 R6 6.07779 0.00216 0.11151 0.12088 0.23219 6.30999 R7 2.04936 -0.00024 -0.00128 -0.00063 -0.00190 2.04746 R8 2.04922 -0.00012 -0.00046 0.00016 -0.00031 2.04891 R9 2.95627 -0.00230 -0.00262 -0.00769 -0.01142 2.94486 R10 2.04572 -0.00006 -0.00090 0.00005 -0.00085 2.04486 R11 2.05056 -0.00038 0.00086 -0.00052 0.00034 2.05090 R12 2.84767 0.00387 -0.00420 0.01000 0.00532 2.85299 R13 2.03449 -0.00066 0.00171 -0.00164 0.00007 2.03456 R14 2.48359 0.00107 -0.00141 0.00020 0.00015 2.48374 R15 2.02861 0.00144 -0.00120 0.00324 0.00204 2.03066 R16 2.03056 -0.00047 0.00049 -0.00076 -0.00027 2.03029 A1 2.02639 0.00038 0.00096 0.00126 0.00217 2.02856 A2 2.12798 -0.00003 -0.00132 -0.00021 -0.00157 2.12641 A3 2.12880 -0.00035 0.00041 -0.00113 -0.00077 2.12804 A4 2.09484 0.00128 0.00346 -0.00287 0.00094 2.09578 A5 2.17355 0.00012 0.00035 -0.00529 -0.00438 2.16917 A6 2.01454 -0.00139 -0.00384 0.00813 0.00306 2.01759 A7 1.77341 0.00095 -0.01262 0.00561 -0.01356 1.75985 A8 1.92050 -0.00067 0.00570 -0.01000 -0.00329 1.91721 A9 1.92320 0.00018 0.00240 0.00431 0.00650 1.92969 A10 1.94256 -0.00029 -0.01179 0.00188 -0.01183 1.93074 A11 1.88737 -0.00018 0.00573 -0.00110 0.00435 1.89172 A12 1.88499 0.00054 -0.00369 0.00213 -0.00298 1.88201 A13 1.90396 0.00046 0.00233 0.00272 0.00748 1.91144 A14 1.89851 -0.00097 0.00113 -0.00624 -0.00366 1.89485 A15 1.89949 0.00016 -0.00137 0.00153 0.00256 1.90206 A16 1.92876 0.00154 -0.00430 0.01149 0.00020 1.92896 A17 1.89138 -0.00008 0.00449 -0.00459 -0.00100 1.89038 A18 1.92019 -0.00059 -0.00119 -0.00368 -0.00215 1.91804 A19 1.92482 -0.00010 0.00148 0.00113 0.00395 1.92877 A20 2.01357 0.00151 -0.00358 0.01148 0.00782 2.02139 A21 2.19772 -0.00265 0.01117 -0.01876 -0.00790 2.18982 A22 2.06949 0.00115 -0.00683 0.00782 0.00106 2.07055 A23 1.06156 -0.00109 -0.03591 -0.04366 -0.07937 0.98219 A24 1.81540 -0.00089 0.03602 0.02184 0.05508 1.87048 A25 1.85813 0.00125 0.01296 0.01691 0.03018 1.88831 A26 2.15266 -0.00101 0.00852 -0.01309 -0.00308 2.14958 A27 2.12028 -0.00069 -0.00215 0.00235 0.00050 2.12079 A28 2.01023 0.00170 -0.00612 0.01073 0.00244 2.01268 D1 -3.13055 -0.00006 0.00375 -0.01980 -0.01650 3.13614 D2 0.03672 -0.00021 0.01586 -0.01837 -0.00206 0.03467 D3 0.01592 -0.00060 -0.00070 0.00079 -0.00036 0.01556 D4 -3.09999 -0.00075 0.01142 0.00222 0.01408 -3.08591 D5 -2.46936 -0.00008 -0.00812 -0.08179 -0.08610 -2.55545 D6 0.64881 0.00007 -0.01921 -0.08327 -0.09943 0.54938 D7 -2.49456 0.00071 -0.04855 0.04855 0.00065 -2.49391 D8 -0.41490 0.00017 -0.03675 0.04363 0.00802 -0.40688 D9 1.69968 0.00067 -0.04009 0.05125 0.01394 1.71362 D10 0.67165 0.00053 -0.03686 0.05006 0.01453 0.68618 D11 2.75131 -0.00001 -0.02506 0.04514 0.02190 2.77320 D12 -1.41730 0.00049 -0.02840 0.05275 0.02782 -1.38948 D13 0.55824 0.00171 0.03486 0.10073 0.13473 0.69297 D14 -1.54704 0.00238 0.03874 0.12491 0.16616 -1.38088 D15 2.60559 0.00028 0.02554 0.09345 0.11615 2.72174 D16 -1.31427 -0.00010 0.07538 0.05211 0.12824 -1.18603 D17 2.91153 0.00046 0.07014 0.06027 0.13007 3.04160 D18 0.79545 -0.00048 0.07194 0.05069 0.12339 0.91884 D19 2.85901 0.00057 0.07829 0.06193 0.14128 3.00029 D20 0.80163 0.00112 0.07305 0.07010 0.14311 0.94474 D21 -1.31445 0.00018 0.07485 0.06052 0.13643 -1.17802 D22 0.81152 0.00024 0.07224 0.06057 0.13369 0.94521 D23 -1.24586 0.00079 0.06700 0.06873 0.13552 -1.11034 D24 2.92125 -0.00015 0.06881 0.05916 0.12883 3.05008 D25 -1.72611 0.00102 -0.01043 0.00357 -0.00594 -1.73206 D26 1.33947 0.00127 -0.00133 0.01268 0.01156 1.35103 D27 0.37065 0.00042 -0.01260 0.00077 -0.01174 0.35891 D28 -2.84695 0.00067 -0.00349 0.00987 0.00576 -2.84118 D29 2.45608 -0.00012 -0.00688 -0.00651 -0.01187 2.44421 D30 -0.76152 0.00014 0.00223 0.00259 0.00564 -0.75588 D31 -1.47037 0.00123 -0.02375 -0.02074 -0.04149 -1.51186 D32 0.06511 -0.00011 -0.00558 -0.01366 -0.01835 0.04676 D33 -3.07984 -0.00011 -0.01958 -0.01546 -0.03386 -3.11369 D34 1.59302 0.00150 -0.01413 -0.01128 -0.02329 1.56973 D35 3.12850 0.00016 0.00403 -0.00420 -0.00015 3.12835 D36 -0.01645 0.00016 -0.00997 -0.00600 -0.01565 -0.03211 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.267823 0.001800 NO RMS Displacement 0.095440 0.001200 NO Predicted change in Energy=-1.085348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.513730 -3.049331 0.940865 2 1 0 -3.945247 -3.078011 -0.043481 3 1 0 -4.144765 -3.376802 1.745251 4 6 0 -2.288843 -2.615154 1.149556 5 1 0 -1.887047 -2.594013 2.146939 6 6 0 -1.379939 -2.077569 0.067616 7 1 0 -0.358880 -2.385852 0.258156 8 1 0 -1.676724 -2.458520 -0.903141 9 6 0 -1.412195 -0.519680 0.047611 10 1 0 -2.391788 -0.199547 -0.282299 11 1 0 -0.677793 -0.160561 -0.666209 12 6 0 -1.127237 0.033294 1.423229 13 1 0 -1.988382 0.333017 1.995723 14 6 0 0.059701 0.113855 1.981957 15 1 0 0.965558 -0.176644 1.482208 16 1 0 0.186815 0.496753 2.977711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075159 0.000000 3 H 1.073536 1.824458 0.000000 4 C 1.316211 2.093144 2.092703 0.000000 5 H 2.075578 3.044402 2.423097 1.075480 0.000000 6 C 2.501990 2.755728 3.485216 1.511853 2.201694 7 H 3.295357 3.664983 4.186449 2.138207 2.438468 8 H 2.669084 2.503794 3.734762 2.147741 3.060324 9 C 3.407857 3.601348 4.302565 2.524640 2.989234 10 H 3.297902 3.279608 4.156782 2.809976 3.448105 11 H 4.355482 4.424428 5.308413 3.452175 3.911239 12 C 3.928181 4.446644 4.564858 2.904910 2.829101 13 H 3.857420 4.429761 4.298311 3.081880 2.932684 14 C 4.884570 5.507269 5.469757 3.695407 3.339101 15 H 5.348776 5.904377 6.035363 4.080210 3.797749 16 H 5.515205 6.243435 5.940199 4.376642 3.813649 6 7 8 9 10 6 C 0.000000 7 H 1.083469 0.000000 8 H 1.084239 1.758011 0.000000 9 C 1.558351 2.153230 2.175547 0.000000 10 H 2.161769 3.033931 2.449433 1.082095 0.000000 11 H 2.169431 2.430654 2.516867 1.085289 1.756897 12 C 2.521366 2.792853 3.452980 1.509737 2.135914 13 H 3.146223 3.614783 4.036486 2.203230 2.373972 14 C 3.246475 3.065164 4.237461 2.511879 3.351846 15 H 3.334058 2.851848 4.228298 2.798116 3.792860 16 H 4.189332 4.000396 5.221822 3.489334 4.214462 11 12 13 14 15 11 H 0.000000 12 C 2.146003 0.000000 13 H 3.007847 1.076640 0.000000 14 C 2.762604 1.314339 2.059822 0.000000 15 H 2.704913 2.104125 3.041252 1.074577 0.000000 16 H 3.802336 2.087568 2.392194 1.074381 1.815608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487763 -0.514739 0.241817 2 1 0 -2.976102 0.366215 0.617865 3 1 0 -2.991391 -1.446862 0.414972 4 6 0 -1.326767 -0.455008 -0.375381 5 1 0 -0.861031 -1.354883 -0.735899 6 6 0 -0.538924 0.817981 -0.586338 7 1 0 -0.057440 0.796084 -1.556698 8 1 0 -1.193423 1.681571 -0.548701 9 6 0 0.573765 0.960473 0.495362 10 1 0 0.102160 1.127518 1.454849 11 1 0 1.185348 1.825800 0.260783 12 6 0 1.421710 -0.287449 0.549981 13 1 0 1.181553 -0.983501 1.335469 14 6 0 2.364907 -0.606739 -0.307878 15 1 0 2.654768 0.027184 -1.125703 16 1 0 2.913990 -1.526239 -0.222314 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3172598 1.9724172 1.8140201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8669764474 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) = -231.688833796 A.U. after 13 cycles Convg = 0.5029D-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 -0.000675527 0.000994579 0.000077075 2 1 0.000184179 -0.000508418 -0.000017960 3 1 0.000465811 -0.001051792 -0.000111374 4 6 -0.000459994 -0.001459360 -0.001271290 5 1 -0.000894138 0.000372668 -0.000526057 6 6 -0.001214698 0.001807868 0.000753740 7 1 0.000257170 -0.001330662 -0.000229404 8 1 -0.000179298 -0.000066042 0.000212586 9 6 0.003070009 -0.003681808 -0.001428714 10 1 -0.000250999 0.000455406 -0.000334563 11 1 -0.000476149 0.000195350 0.000312182 12 6 -0.003423164 0.001785283 0.004207595 13 1 0.000462547 0.000297629 -0.000847227 14 6 0.004485484 0.003387627 0.001482873 15 1 -0.000663343 -0.000388415 -0.002246524 16 1 -0.000687888 -0.000809913 -0.000032938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004485484 RMS 0.001551170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002258545 RMS 0.000795202 Search for a local minimum. Step number 18 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.12D+00 RLast= 5.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00212 0.00263 0.00697 0.01310 0.01466 Eigenvalues --- 0.02676 0.02704 0.03447 0.03972 0.04258 Eigenvalues --- 0.04389 0.05328 0.05496 0.06886 0.07924 Eigenvalues --- 0.08774 0.09077 0.10141 0.11944 0.12888 Eigenvalues --- 0.13354 0.15243 0.15999 0.16052 0.16150 Eigenvalues --- 0.17983 0.20929 0.26981 0.27953 0.28113 Eigenvalues --- 0.33035 0.37188 0.37221 0.37224 0.37233 Eigenvalues --- 0.37236 0.37247 0.37276 0.37409 0.37738 Eigenvalues --- 0.58233 0.635441000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00429754D-03. Quartic linear search produced a step of 0.75562. Iteration 1 RMS(Cart)= 0.10058779 RMS(Int)= 0.00519493 Iteration 2 RMS(Cart)= 0.00508351 RMS(Int)= 0.00195603 Iteration 3 RMS(Cart)= 0.00001705 RMS(Int)= 0.00195598 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00195598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 -0.00004 0.00009 -0.00028 -0.00019 2.03157 R2 2.02869 -0.00004 -0.00050 0.00020 -0.00029 2.02840 R3 2.48728 0.00022 -0.00137 0.00191 0.00054 2.48781 R4 2.03236 0.00042 0.00255 -0.00143 0.00113 2.03349 R5 2.85699 -0.00059 0.00129 -0.00325 0.00005 2.85704 R6 6.30999 0.00209 0.17545 0.07479 0.24895 6.55893 R7 2.04746 0.00058 -0.00144 0.00222 0.00078 2.04824 R8 2.04891 -0.00012 -0.00023 -0.00055 -0.00079 2.04813 R9 2.94486 -0.00067 -0.00863 0.00004 -0.00915 2.93571 R10 2.04486 0.00046 -0.00064 0.00181 0.00117 2.04603 R11 2.05090 -0.00046 0.00026 -0.00119 -0.00093 2.04997 R12 2.85299 0.00226 0.00402 0.00610 0.00981 2.86280 R13 2.03456 -0.00074 0.00005 -0.00205 -0.00200 2.03256 R14 2.48374 0.00119 0.00011 0.00067 0.00290 2.48664 R15 2.03066 0.00059 0.00154 0.00006 0.00160 2.03226 R16 2.03029 -0.00040 -0.00020 -0.00121 -0.00141 2.02887 A1 2.02856 0.00003 0.00164 -0.00041 0.00114 2.02970 A2 2.12641 0.00008 -0.00119 0.00038 -0.00090 2.12551 A3 2.12804 -0.00009 -0.00058 0.00061 -0.00006 2.12798 A4 2.09578 0.00067 0.00071 -0.00148 0.00003 2.09581 A5 2.16917 0.00109 -0.00331 0.00351 0.00117 2.17034 A6 2.01759 -0.00175 0.00231 -0.00133 -0.00091 2.01668 A7 1.75985 0.00118 -0.01024 0.02259 0.00381 1.76366 A8 1.91721 -0.00058 -0.00248 -0.00242 -0.00437 1.91284 A9 1.92969 -0.00032 0.00491 -0.01016 -0.00584 1.92385 A10 1.93074 0.00051 -0.00894 0.01432 0.00531 1.93604 A11 1.89172 -0.00019 0.00328 -0.00546 -0.00220 1.88952 A12 1.88201 0.00044 -0.00225 0.00748 0.00330 1.88531 A13 1.91144 0.00015 0.00565 -0.00372 0.00385 1.91528 A14 1.89485 -0.00061 -0.00276 -0.00110 -0.00267 1.89217 A15 1.90206 0.00052 0.00194 0.00213 0.00651 1.90857 A16 1.92896 0.00090 0.00015 0.02191 0.01561 1.94458 A17 1.89038 -0.00009 -0.00076 -0.00563 -0.00727 1.88310 A18 1.91804 -0.00036 -0.00163 -0.00372 -0.00294 1.91510 A19 1.92877 -0.00038 0.00298 -0.01390 -0.00967 1.91909 A20 2.02139 0.00058 0.00591 0.00503 0.00941 2.03080 A21 2.18982 -0.00191 -0.00597 -0.01425 -0.01803 2.17179 A22 2.07055 0.00132 0.00080 0.01058 0.00991 2.08046 A23 0.98219 -0.00061 -0.05997 -0.03315 -0.09412 0.88806 A24 1.87048 -0.00105 0.04162 0.00117 0.03901 1.90949 A25 1.88831 0.00057 0.02280 0.02186 0.04536 1.93367 A26 2.14958 -0.00115 -0.00233 -0.01613 -0.01631 2.13328 A27 2.12079 -0.00025 0.00038 0.00689 0.00736 2.12815 A28 2.01268 0.00141 0.00184 0.00930 0.00882 2.02150 D1 3.13614 0.00062 -0.01246 0.02476 0.01207 -3.13497 D2 0.03467 0.00031 -0.00155 0.00307 0.00174 0.03641 D3 0.01556 -0.00083 -0.00027 -0.00977 -0.01027 0.00530 D4 -3.08591 -0.00115 0.01064 -0.03146 -0.02060 -3.10651 D5 -2.55545 -0.00023 -0.06505 -0.07259 -0.13285 -2.68830 D6 0.54938 0.00012 -0.07513 -0.05261 -0.12335 0.42603 D7 -2.49391 0.00108 0.00049 0.11299 0.11449 -2.37942 D8 -0.40688 0.00028 0.00606 0.09830 0.10541 -0.30148 D9 1.71362 0.00059 0.01053 0.09639 0.10988 1.82349 D10 0.68618 0.00073 0.01098 0.09219 0.10456 0.79074 D11 2.77320 -0.00008 0.01654 0.07750 0.09548 2.86868 D12 -1.38948 0.00023 0.02102 0.07559 0.09995 -1.28953 D13 0.69297 0.00093 0.10180 0.05293 0.15587 0.84884 D14 -1.38088 0.00169 0.12555 0.07254 0.20076 -1.18011 D15 2.72174 0.00028 0.08776 0.04726 0.13187 2.85361 D16 -1.18603 -0.00008 0.09690 -0.02015 0.07729 -1.10874 D17 3.04160 0.00009 0.09828 -0.01399 0.08387 3.12547 D18 0.91884 -0.00035 0.09323 -0.01202 0.08156 1.00040 D19 3.00029 0.00006 0.10676 -0.03030 0.07741 3.07771 D20 0.94474 0.00022 0.10814 -0.02413 0.08399 1.02873 D21 -1.17802 -0.00022 0.10309 -0.02216 0.08168 -1.09634 D22 0.94521 -0.00005 0.10102 -0.02598 0.07602 1.02123 D23 -1.11034 0.00012 0.10240 -0.01982 0.08261 -1.02774 D24 3.05008 -0.00032 0.09735 -0.01785 0.08029 3.13037 D25 -1.73206 0.00099 -0.00449 0.01377 0.01057 -1.72149 D26 1.35103 0.00101 0.00873 0.04202 0.05113 1.40216 D27 0.35891 0.00057 -0.00887 0.02387 0.01526 0.37417 D28 -2.84118 0.00059 0.00436 0.05211 0.05583 -2.78536 D29 2.44421 -0.00001 -0.00897 0.00582 -0.00148 2.44274 D30 -0.75588 0.00001 0.00426 0.03407 0.03909 -0.71679 D31 -1.51186 0.00140 -0.03135 -0.00988 -0.03787 -1.54972 D32 0.04676 0.00034 -0.01386 -0.01931 -0.03209 0.01467 D33 -3.11369 0.00085 -0.02558 -0.01506 -0.03910 3.13039 D34 1.56973 0.00140 -0.01760 0.01890 0.00372 1.57346 D35 3.12835 0.00034 -0.00011 0.00947 0.00950 3.13785 D36 -0.03211 0.00084 -0.01183 0.01372 0.00249 -0.02961 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.323087 0.001800 NO RMS Displacement 0.102482 0.001200 NO Predicted change in Energy=-9.215758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546850 -3.133122 0.866167 2 1 0 -3.887411 -3.247148 -0.147131 3 1 0 -4.215297 -3.474141 1.633650 4 6 0 -2.374116 -2.605638 1.148323 5 1 0 -2.058018 -2.510113 2.172483 6 6 0 -1.409507 -2.068539 0.115444 7 1 0 -0.403910 -2.396771 0.351746 8 1 0 -1.666785 -2.443526 -0.868358 9 6 0 -1.417630 -0.515096 0.103436 10 1 0 -2.403002 -0.180544 -0.195538 11 1 0 -0.706403 -0.157573 -0.633528 12 6 0 -1.077521 0.050406 1.467087 13 1 0 -1.908103 0.359840 2.076401 14 6 0 0.144357 0.162590 1.942438 15 1 0 1.009328 -0.134832 1.376840 16 1 0 0.340374 0.579443 2.912232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075061 0.000000 3 H 1.073381 1.824888 0.000000 4 C 1.316494 2.092797 2.092794 0.000000 5 H 2.076349 3.044751 2.423540 1.076079 0.000000 6 C 2.503029 2.756460 3.486133 1.511881 2.201582 7 H 3.268778 3.620331 4.163013 2.135386 2.462519 8 H 2.649295 2.469242 3.717139 2.143269 3.066628 9 C 3.459681 3.691437 4.350223 2.525276 2.944680 10 H 3.339660 3.407327 4.180685 2.772703 3.339675 11 H 4.378483 4.461038 5.334046 3.456773 3.903204 12 C 4.073517 4.623315 4.721845 2.972766 2.831116 13 H 4.043631 4.676764 4.496509 3.142063 2.875472 14 C 5.064098 5.678711 5.685749 3.825756 3.470838 15 H 5.478073 5.998921 6.205936 4.195807 3.960255 16 H 5.751525 6.471219 6.230607 4.541429 3.980562 6 7 8 9 10 6 C 0.000000 7 H 1.083882 0.000000 8 H 1.083824 1.756614 0.000000 9 C 1.553511 2.151740 2.173776 0.000000 10 H 2.155984 3.034394 2.473012 1.082713 0.000000 11 H 2.169586 2.465009 2.490594 1.084796 1.752372 12 C 2.535169 2.772438 3.467165 1.514929 2.138822 13 H 3.160851 3.582727 4.072923 2.213293 2.387184 14 C 3.275720 3.062879 4.239416 2.506190 3.343309 15 H 3.343816 2.857346 4.187190 2.766998 3.757453 16 H 4.230357 3.995985 5.240219 3.489689 4.214490 11 12 13 14 15 11 H 0.000000 12 C 2.143260 0.000000 13 H 3.009238 1.075583 0.000000 14 C 2.731648 1.315876 2.066263 0.000000 15 H 2.643071 2.096996 3.040639 1.075424 0.000000 16 H 3.769794 2.092547 2.408835 1.073634 1.820746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584460 -0.458554 0.195622 2 1 0 -3.084082 0.457004 0.456170 3 1 0 -3.128495 -1.365673 0.378128 4 6 0 -1.373142 -0.465007 -0.319958 5 1 0 -0.901064 -1.397388 -0.576382 6 6 0 -0.541254 0.774525 -0.559347 7 1 0 -0.070694 0.713938 -1.533873 8 1 0 -1.169863 1.657220 -0.540023 9 6 0 0.579670 0.905232 0.508286 10 1 0 0.115200 1.031530 1.478124 11 1 0 1.169732 1.792126 0.303277 12 6 0 1.473308 -0.317940 0.524692 13 1 0 1.264777 -1.051522 1.283147 14 6 0 2.451949 -0.535944 -0.327519 15 1 0 2.700200 0.162526 -1.106652 16 1 0 3.067854 -1.413630 -0.272578 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9817448 1.8597318 1.7326838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7635132534 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) = -231.689921643 A.U. after 12 cycles Convg = 0.8753D-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 0.000414553 -0.000155439 0.000025639 2 1 -0.000121869 0.000064918 0.000127884 3 1 0.000134105 -0.000364885 0.000048207 4 6 -0.000176709 -0.000616512 -0.001270116 5 1 -0.000745038 0.000311052 -0.000641717 6 6 -0.000880535 -0.000148213 0.002357127 7 1 0.000566430 -0.000910794 -0.000400016 8 1 -0.000383174 0.000297146 -0.000308032 9 6 0.000451229 -0.000860942 0.000140421 10 1 -0.000247180 0.000396305 -0.000315168 11 1 0.000323646 -0.000603424 0.000258623 12 6 -0.000274192 0.001674455 0.000966849 13 1 -0.000094618 -0.000184196 -0.000306494 14 6 0.002031067 0.002321891 -0.000561964 15 1 -0.000408415 0.000322358 -0.000793399 16 1 -0.000589299 -0.001543721 0.000672156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357127 RMS 0.000805584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001442266 RMS 0.000460432 Search for a local minimum. Step number 19 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.18D+00 RLast= 5.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00155 0.00296 0.00581 0.01266 0.01602 Eigenvalues --- 0.02685 0.02724 0.03444 0.03786 0.04258 Eigenvalues --- 0.04383 0.05223 0.05375 0.07465 0.07882 Eigenvalues --- 0.08813 0.09149 0.09551 0.11963 0.12826 Eigenvalues --- 0.13389 0.14463 0.15995 0.16055 0.16158 Eigenvalues --- 0.17941 0.20756 0.27038 0.27970 0.28218 Eigenvalues --- 0.33053 0.37147 0.37205 0.37230 0.37233 Eigenvalues --- 0.37241 0.37245 0.37283 0.37430 0.37751 Eigenvalues --- 0.57664 0.635351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.10791338D-04. Quartic linear search produced a step of 0.78102. Iteration 1 RMS(Cart)= 0.09987329 RMS(Int)= 0.01636358 Iteration 2 RMS(Cart)= 0.01895378 RMS(Int)= 0.00262868 Iteration 3 RMS(Cart)= 0.00008435 RMS(Int)= 0.00262756 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00262756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03157 -0.00009 -0.00015 -0.00025 -0.00040 2.03117 R2 2.02840 0.00007 -0.00023 0.00033 0.00010 2.02849 R3 2.48781 -0.00024 0.00042 0.00014 0.00055 2.48837 R4 2.03349 -0.00027 0.00088 0.00220 0.00367 2.03717 R5 2.85704 -0.00119 0.00004 -0.00710 -0.00379 2.85325 R6 6.55893 0.00119 0.19443 0.16506 0.35719 6.91612 R7 2.04824 0.00071 0.00061 0.00232 0.00293 2.05117 R8 2.04813 0.00027 -0.00061 0.00180 0.00118 2.04931 R9 2.93571 0.00049 -0.00714 0.00008 -0.00764 2.92807 R10 2.04603 0.00043 0.00091 0.00174 0.00265 2.04869 R11 2.04997 -0.00016 -0.00073 -0.00033 -0.00106 2.04891 R12 2.86280 0.00033 0.00766 -0.00420 0.00311 2.86591 R13 2.03256 -0.00015 -0.00156 -0.00025 -0.00181 2.03075 R14 2.48664 0.00002 0.00227 -0.00153 0.00398 2.49062 R15 2.03226 0.00000 0.00125 -0.00069 0.00056 2.03282 R16 2.02887 -0.00010 -0.00110 -0.00009 -0.00119 2.02768 A1 2.02970 -0.00007 0.00089 -0.00131 -0.00048 2.02922 A2 2.12551 0.00018 -0.00070 0.00170 0.00094 2.12645 A3 2.12798 -0.00011 -0.00004 -0.00037 -0.00047 2.12751 A4 2.09581 0.00008 0.00002 -0.00599 -0.00571 2.09010 A5 2.17034 0.00088 0.00091 0.00263 0.00389 2.17423 A6 2.01668 -0.00095 -0.00071 0.00363 0.00213 2.01881 A7 1.76366 0.00064 0.00297 -0.02978 -0.03524 1.72842 A8 1.91284 -0.00021 -0.00341 0.00469 0.00128 1.91412 A9 1.92385 -0.00021 -0.00456 -0.00107 -0.00718 1.91667 A10 1.93604 0.00064 0.00415 0.00198 0.00848 1.94452 A11 1.88952 -0.00004 -0.00172 -0.00141 -0.00280 1.88672 A12 1.88531 0.00019 0.00258 0.00682 0.00649 1.89179 A13 1.91528 -0.00038 0.00300 -0.01091 -0.00633 1.90895 A14 1.89217 -0.00020 -0.00209 0.00494 0.00397 1.89614 A15 1.90857 -0.00019 0.00508 -0.00962 -0.00176 1.90681 A16 1.94458 0.00037 0.01219 -0.00905 -0.00384 1.94074 A17 1.88310 0.00015 -0.00568 0.00511 -0.00149 1.88162 A18 1.91510 -0.00008 -0.00230 0.00719 0.00767 1.92276 A19 1.91909 -0.00006 -0.00755 0.00188 -0.00442 1.91467 A20 2.03080 -0.00017 0.00735 -0.00114 0.00346 2.03426 A21 2.17179 -0.00038 -0.01408 -0.00501 -0.01436 2.15743 A22 2.08046 0.00054 0.00774 0.00547 0.01060 2.09105 A23 0.88806 -0.00007 -0.07351 -0.04790 -0.12118 0.76688 A24 1.90949 -0.00032 0.03046 0.07529 0.09843 2.00792 A25 1.93367 -0.00048 0.03543 -0.05453 -0.01585 1.91782 A26 2.13328 -0.00036 -0.01273 -0.00167 -0.00825 2.12502 A27 2.12815 -0.00024 0.00575 -0.00029 0.00159 2.12974 A28 2.02150 0.00062 0.00689 0.00251 0.00692 2.02842 D1 -3.13497 -0.00006 0.00943 -0.00808 0.00138 -3.13359 D2 0.03641 -0.00014 0.00136 -0.01941 -0.01808 0.01833 D3 0.00530 -0.00029 -0.00802 0.01184 0.00385 0.00915 D4 -3.10651 -0.00037 -0.01609 0.00051 -0.01560 -3.12211 D5 -2.68830 -0.00002 -0.10376 -0.02236 -0.11880 -2.80711 D6 0.42603 0.00008 -0.09634 -0.01199 -0.10099 0.32505 D7 -2.37942 0.00069 0.08942 0.01342 0.10460 -2.27482 D8 -0.30148 0.00038 0.08232 0.01393 0.09758 -0.20390 D9 1.82349 0.00019 0.08582 0.00076 0.09036 1.91386 D10 0.79074 0.00059 0.08166 0.00269 0.08599 0.87672 D11 2.86868 0.00029 0.07457 0.00321 0.07896 2.94765 D12 -1.28953 0.00010 0.07806 -0.00997 0.07175 -1.21779 D13 0.84884 0.00021 0.12174 0.03568 0.15588 1.00472 D14 -1.18011 0.00043 0.15680 0.09262 0.25404 -0.92607 D15 2.85361 0.00023 0.10299 0.07260 0.17456 3.02817 D16 -1.10874 0.00006 0.06036 0.03741 0.09846 -1.01029 D17 3.12547 0.00010 0.06550 0.03384 0.09896 -3.05875 D18 1.00040 0.00006 0.06370 0.04394 0.10819 1.10859 D19 3.07771 -0.00018 0.06046 0.02617 0.08755 -3.11793 D20 1.02873 -0.00014 0.06560 0.02261 0.08806 1.11679 D21 -1.09634 -0.00018 0.06380 0.03271 0.09728 -0.99906 D22 1.02123 -0.00004 0.05938 0.03000 0.09073 1.11196 D23 -1.02774 0.00001 0.06452 0.02644 0.09123 -0.93650 D24 3.13037 -0.00004 0.06271 0.03653 0.10046 -3.05235 D25 -1.72149 0.00070 0.00825 0.09283 0.10270 -1.61879 D26 1.40216 0.00033 0.03993 0.04795 0.08863 1.49079 D27 0.37417 0.00063 0.01192 0.09796 0.11028 0.48445 D28 -2.78536 0.00026 0.04360 0.05308 0.09620 -2.68916 D29 2.44274 0.00073 -0.00115 0.10972 0.11042 2.55316 D30 -0.71679 0.00036 0.03053 0.06484 0.09635 -0.62045 D31 -1.54972 0.00092 -0.02957 -0.03347 -0.05965 -1.60938 D32 0.01467 0.00070 -0.02506 0.04564 0.02202 0.03669 D33 3.13039 0.00144 -0.03054 0.07238 0.04365 -3.10915 D34 1.57346 0.00053 0.00291 -0.07961 -0.07424 1.49921 D35 3.13785 0.00031 0.00742 -0.00050 0.00743 -3.13791 D36 -0.02961 0.00106 0.00195 0.02625 0.02906 -0.00056 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.379054 0.001800 NO RMS Displacement 0.112467 0.001200 NO Predicted change in Energy=-5.743866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.580666 -3.200701 0.789501 2 1 0 -3.821212 -3.382435 -0.242203 3 1 0 -4.296990 -3.543407 1.511782 4 6 0 -2.469766 -2.590571 1.146670 5 1 0 -2.258604 -2.432275 2.191890 6 6 0 -1.433933 -2.063245 0.182976 7 1 0 -0.448764 -2.408142 0.480714 8 1 0 -1.635030 -2.438365 -0.814458 9 6 0 -1.422313 -0.514041 0.156871 10 1 0 -2.411434 -0.164654 -0.116773 11 1 0 -0.728446 -0.174503 -0.603936 12 6 0 -1.021457 0.054095 1.504657 13 1 0 -1.820391 0.288268 2.184135 14 6 0 0.229798 0.233037 1.878032 15 1 0 1.053400 0.012188 1.222227 16 1 0 0.485315 0.609987 2.849607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074850 0.000000 3 H 1.073433 1.824484 0.000000 4 C 1.316787 2.093424 2.092834 0.000000 5 H 2.074854 3.044562 2.419128 1.078022 0.000000 6 C 2.504025 2.760461 3.486216 1.509877 2.202726 7 H 3.245351 3.584028 4.142556 2.135702 2.490828 8 H 2.634262 2.449109 3.703855 2.136814 3.070343 9 C 3.503833 3.760540 4.390514 2.527614 2.918956 10 H 3.377279 3.515298 4.198034 2.735829 3.239658 11 H 4.385738 4.470669 5.344182 3.454591 3.905836 12 C 4.201749 4.764440 4.865304 3.036446 2.860918 13 H 4.149274 4.833680 4.611652 3.128215 2.755620 14 C 5.243576 5.829041 5.906562 3.974329 3.659855 15 H 5.655482 6.117995 6.430612 4.380954 4.229068 16 H 5.941177 6.636634 6.473863 4.677186 4.149342 6 7 8 9 10 6 C 0.000000 7 H 1.085430 0.000000 8 H 1.084449 1.756591 0.000000 9 C 1.549467 2.154134 2.166045 0.000000 10 H 2.156387 3.040115 2.501865 1.084118 0.000000 11 H 2.164321 2.498766 2.447710 1.084235 1.752105 12 C 2.529842 2.727462 3.459353 1.516572 2.146839 13 H 3.111848 3.471833 4.057147 2.216295 2.418397 14 C 3.303653 3.064110 4.226521 2.499999 3.333694 15 H 3.402100 2.943525 4.169047 2.746099 3.718772 16 H 4.235635 3.948831 5.216674 3.486161 4.217895 11 12 13 14 15 11 H 0.000000 12 C 2.141092 0.000000 13 H 3.029825 1.074627 0.000000 14 C 2.691559 1.317979 2.073650 0.000000 15 H 2.558261 2.094410 3.043051 1.075720 0.000000 16 H 3.743742 2.094820 2.421288 1.073005 1.824404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674489 -0.388144 0.144965 2 1 0 -3.158376 0.557013 0.311802 3 1 0 -3.264888 -1.264208 0.335219 4 6 0 -1.426740 -0.466277 -0.268492 5 1 0 -0.976841 -1.432169 -0.432117 6 6 0 -0.535038 0.723523 -0.531119 7 1 0 -0.071050 0.623971 -1.507317 8 1 0 -1.125696 1.633002 -0.529980 9 6 0 0.585191 0.836801 0.533355 10 1 0 0.126296 0.912255 1.512658 11 1 0 1.151142 1.745488 0.361447 12 6 0 1.513639 -0.361252 0.481940 13 1 0 1.276216 -1.181385 1.134499 14 6 0 2.547055 -0.449044 -0.331334 15 1 0 2.814959 0.353986 -0.995069 16 1 0 3.170518 -1.321603 -0.367032 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8381229 1.7600415 1.6585594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8754953183 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) = -231.690590967 A.U. after 12 cycles Convg = 0.9379D-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 0.000400797 0.000655515 0.000028205 2 1 0.000035932 -0.000071876 0.000007792 3 1 0.000124443 -0.000140510 0.000070657 4 6 0.000215515 -0.001528400 0.001337530 5 1 -0.000580785 0.000198641 -0.001686857 6 6 -0.001530789 -0.002312741 -0.000033522 7 1 -0.000222490 0.000227310 -0.000487748 8 1 -0.000364324 -0.000106645 -0.000138919 9 6 0.000543178 0.002398795 0.001482064 10 1 0.000418041 0.000040575 -0.000009643 11 1 0.000728982 -0.000458944 0.000098357 12 6 0.002544439 0.000246419 -0.000956541 13 1 -0.000195453 -0.000226581 0.000549000 14 6 -0.001771951 0.000715500 -0.000689651 15 1 -0.000276776 0.000294529 0.000137234 16 1 -0.000068758 0.000068414 0.000292041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544439 RMS 0.000885606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002521454 RMS 0.000559715 Search for a local minimum. Step number 20 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.17D+00 RLast= 7.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00122 0.00283 0.00548 0.01227 0.01703 Eigenvalues --- 0.02677 0.02802 0.03423 0.03598 0.04235 Eigenvalues --- 0.04558 0.05139 0.05314 0.07641 0.08042 Eigenvalues --- 0.08581 0.09241 0.09310 0.11902 0.12806 Eigenvalues --- 0.13601 0.14209 0.15991 0.16055 0.16160 Eigenvalues --- 0.17635 0.20773 0.27211 0.27982 0.28317 Eigenvalues --- 0.33347 0.37202 0.37227 0.37233 0.37238 Eigenvalues --- 0.37241 0.37281 0.37336 0.37474 0.37739 Eigenvalues --- 0.57729 0.636821000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70289824D-04. Quartic linear search produced a step of 0.31810. Iteration 1 RMS(Cart)= 0.06693989 RMS(Int)= 0.00479279 Iteration 2 RMS(Cart)= 0.00563727 RMS(Int)= 0.00116423 Iteration 3 RMS(Cart)= 0.00000988 RMS(Int)= 0.00116421 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 0.00000 -0.00013 -0.00008 -0.00021 2.03096 R2 2.02849 0.00001 0.00003 -0.00014 -0.00011 2.02838 R3 2.48837 -0.00071 0.00018 -0.00149 -0.00131 2.48706 R4 2.03717 -0.00144 0.00117 -0.00338 -0.00218 2.03499 R5 2.85325 -0.00053 -0.00120 -0.00123 -0.00123 2.85203 R6 6.91612 0.00088 0.11362 0.13127 0.24381 7.15994 R7 2.05117 -0.00041 0.00093 -0.00118 -0.00025 2.05091 R8 2.04931 0.00023 0.00038 0.00087 0.00124 2.05055 R9 2.92807 0.00230 -0.00243 0.00764 0.00534 2.93341 R10 2.04869 -0.00037 0.00084 -0.00093 -0.00009 2.04860 R11 2.04891 0.00025 -0.00034 0.00072 0.00038 2.04929 R12 2.86591 -0.00061 0.00099 0.00112 0.00229 2.86819 R13 2.03075 0.00044 -0.00058 0.00117 0.00060 2.03135 R14 2.49062 -0.00252 0.00126 -0.00381 -0.00122 2.48940 R15 2.03282 -0.00036 0.00018 -0.00036 -0.00019 2.03263 R16 2.02768 0.00027 -0.00038 0.00076 0.00038 2.02807 A1 2.02922 0.00005 -0.00015 0.00107 0.00092 2.03014 A2 2.12645 0.00006 0.00030 0.00021 0.00050 2.12695 A3 2.12751 -0.00010 -0.00015 -0.00127 -0.00143 2.12608 A4 2.09010 0.00016 -0.00181 -0.00226 -0.00418 2.08592 A5 2.17423 0.00012 0.00124 -0.00167 -0.00053 2.17370 A6 2.01881 -0.00028 0.00068 0.00392 0.00474 2.02355 A7 1.72842 0.00073 -0.01121 0.00691 -0.00696 1.72146 A8 1.91412 0.00008 0.00041 -0.00246 -0.00224 1.91188 A9 1.91667 -0.00021 -0.00228 -0.00342 -0.00660 1.91007 A10 1.94452 0.00033 0.00270 0.01390 0.01831 1.96283 A11 1.88672 0.00004 -0.00089 -0.00224 -0.00293 1.88378 A12 1.89179 -0.00068 0.00206 -0.00552 -0.00470 1.88709 A13 1.90895 0.00043 -0.00201 -0.00074 -0.00250 1.90645 A14 1.89614 -0.00036 0.00126 -0.00300 -0.00160 1.89454 A15 1.90681 -0.00027 -0.00056 -0.00811 -0.00808 1.89873 A16 1.94074 0.00076 -0.00122 0.02195 0.01935 1.96009 A17 1.88162 0.00029 -0.00047 -0.00131 -0.00199 1.87963 A18 1.92276 -0.00033 0.00244 -0.00487 -0.00174 1.92103 A19 1.91467 -0.00012 -0.00141 -0.00538 -0.00670 1.90797 A20 2.03426 -0.00024 0.00110 0.00321 0.00355 2.03781 A21 2.15743 0.00080 -0.00457 -0.00218 -0.00538 2.15205 A22 2.09105 -0.00056 0.00337 -0.00046 0.00217 2.09322 A23 0.76688 0.00008 -0.03855 -0.05380 -0.09173 0.67515 A24 2.00792 -0.00008 0.03131 0.02830 0.05487 2.06278 A25 1.91782 0.00006 -0.00504 0.01627 0.01252 1.93034 A26 2.12502 -0.00012 -0.00263 -0.00692 -0.00546 2.11956 A27 2.12974 0.00005 0.00051 0.00304 0.00121 2.13094 A28 2.02842 0.00007 0.00220 0.00385 0.00425 2.03267 D1 -3.13359 -0.00011 0.00044 -0.00173 -0.00126 -3.13485 D2 0.01833 0.00025 -0.00575 -0.00114 -0.00693 0.01141 D3 0.00915 -0.00034 0.00123 -0.00885 -0.00759 0.00155 D4 -3.12211 0.00002 -0.00496 -0.00827 -0.01326 -3.13538 D5 -2.80711 0.00057 -0.03779 -0.01870 -0.05387 -2.86097 D6 0.32505 0.00024 -0.03212 -0.01926 -0.04870 0.27635 D7 -2.27482 0.00011 0.03327 0.06217 0.09619 -2.17863 D8 -0.20390 0.00008 0.03104 0.05587 0.08734 -0.11656 D9 1.91386 0.00070 0.02874 0.06180 0.09178 2.00564 D10 0.87672 0.00046 0.02735 0.06276 0.09075 0.96748 D11 2.94765 0.00043 0.02512 0.05647 0.08190 3.02954 D12 -1.21779 0.00105 0.02282 0.06240 0.08634 -1.13144 D13 1.00472 -0.00040 0.04958 0.02086 0.06831 1.07302 D14 -0.92607 -0.00030 0.08081 0.06312 0.14707 -0.77900 D15 3.02817 -0.00039 0.05553 0.01487 0.06979 3.09796 D16 -1.01029 -0.00024 0.03132 -0.03327 -0.00170 -1.01199 D17 -3.05875 -0.00024 0.03148 -0.02544 0.00606 -3.05269 D18 1.10859 -0.00041 0.03441 -0.02744 0.00745 1.11604 D19 -3.11793 -0.00010 0.02785 -0.03523 -0.00723 -3.12516 D20 1.11679 -0.00009 0.02801 -0.02740 0.00053 1.11732 D21 -0.99906 -0.00026 0.03095 -0.02940 0.00192 -0.99713 D22 1.11196 0.00000 0.02886 -0.02897 0.00032 1.11228 D23 -0.93650 0.00000 0.02902 -0.02115 0.00808 -0.92843 D24 -3.05235 -0.00016 0.03196 -0.02315 0.00947 -3.04288 D25 -1.61879 0.00056 0.03267 0.06969 0.10265 -1.51613 D26 1.49079 0.00052 0.02819 0.09081 0.11912 1.60991 D27 0.48445 0.00039 0.03508 0.07704 0.11230 0.59675 D28 -2.68916 0.00035 0.03060 0.09817 0.12876 -2.56039 D29 2.55316 0.00048 0.03512 0.06918 0.10475 2.65791 D30 -0.62045 0.00044 0.03065 0.09030 0.12122 -0.49923 D31 -1.60938 0.00029 -0.01898 -0.03754 -0.05609 -1.66546 D32 0.03669 0.00034 0.00700 -0.01626 -0.00881 0.02788 D33 -3.10915 0.00019 0.01388 -0.02260 -0.00803 -3.11718 D34 1.49921 0.00025 -0.02362 -0.01569 -0.03910 1.46011 D35 -3.13791 0.00030 0.00236 0.00558 0.00818 -3.12973 D36 -0.00056 0.00015 0.00924 -0.00076 0.00895 0.00839 Item Value Threshold Converged? Maximum Force 0.002521 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.245921 0.001800 NO RMS Displacement 0.070283 0.001200 NO Predicted change in Energy=-3.558392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606116 -3.248731 0.758788 2 1 0 -3.799083 -3.472885 -0.274450 3 1 0 -4.336164 -3.595164 1.465292 4 6 0 -2.531223 -2.590782 1.138011 5 1 0 -2.372449 -2.392105 2.184417 6 6 0 -1.471003 -2.069681 0.198778 7 1 0 -0.500754 -2.453066 0.497944 8 1 0 -1.674221 -2.422927 -0.806894 9 6 0 -1.395955 -0.519223 0.190694 10 1 0 -2.367035 -0.128418 -0.091232 11 1 0 -0.683303 -0.207961 -0.565114 12 6 0 -0.978581 0.044329 1.536751 13 1 0 -1.761945 0.221298 2.251262 14 6 0 0.273354 0.300130 1.857055 15 1 0 1.074983 0.142324 1.157449 16 1 0 0.549001 0.678095 2.822941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074738 0.000000 3 H 1.073375 1.824859 0.000000 4 C 1.316094 2.092994 2.091341 0.000000 5 H 2.070788 3.041282 2.412606 1.076869 0.000000 6 C 2.502494 2.759145 3.484293 1.509228 2.204388 7 H 3.216271 3.537739 4.117101 2.133414 2.520149 8 H 2.620215 2.429186 3.690922 2.131967 3.071875 9 C 3.557774 3.836079 4.441941 2.545113 2.904507 10 H 3.463266 3.642773 4.280019 2.757034 3.209812 11 H 4.420615 4.522422 5.379506 3.463132 3.896617 12 C 4.284088 4.858649 4.952209 3.084396 2.880721 13 H 4.203516 4.916924 4.670089 3.120722 2.684597 14 C 5.371303 5.946739 6.047681 4.091460 3.788874 15 H 5.794038 6.235109 6.583623 4.524927 4.400316 16 H 6.078296 6.762418 6.630896 4.797116 4.285873 6 7 8 9 10 6 C 0.000000 7 H 1.085296 0.000000 8 H 1.085107 1.755146 0.000000 9 C 1.552295 2.153029 2.167188 0.000000 10 H 2.157657 3.038770 2.501387 1.084070 0.000000 11 H 2.161020 2.490766 2.438536 1.084436 1.750955 12 C 2.549841 2.746711 3.473318 1.517782 2.146619 13 H 3.089648 3.437579 4.043753 2.219969 2.444527 14 C 3.377672 3.166467 4.278401 2.496937 3.309249 15 H 3.506289 3.107079 4.242320 2.734555 3.671511 16 H 4.303129 4.038782 5.266380 3.484989 4.200730 11 12 13 14 15 11 H 0.000000 12 C 2.137445 0.000000 13 H 3.046260 1.074943 0.000000 14 C 2.653347 1.317335 2.074622 0.000000 15 H 2.486260 2.090598 3.041517 1.075622 0.000000 16 H 3.712490 2.095102 2.424036 1.073207 1.826903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731643 -0.366036 0.118015 2 1 0 -3.214151 0.584768 0.252993 3 1 0 -3.337618 -1.235576 0.287799 4 6 0 -1.468992 -0.459641 -0.241225 5 1 0 -1.025235 -1.432116 -0.371689 6 6 0 -0.559859 0.719432 -0.488278 7 1 0 -0.132293 0.646004 -1.483096 8 1 0 -1.137103 1.636970 -0.439602 9 6 0 0.605899 0.793928 0.534012 10 1 0 0.186331 0.850651 1.531986 11 1 0 1.165747 1.706132 0.359492 12 6 0 1.541021 -0.396959 0.429145 13 1 0 1.278033 -1.270359 0.997928 14 6 0 2.621239 -0.404206 -0.324809 15 1 0 2.913007 0.459638 -0.895429 16 1 0 3.257283 -1.265214 -0.401535 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4082480 1.6922673 1.5949458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8782852914 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) = -231.690990647 A.U. after 11 cycles Convg = 0.3836D-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 -0.000231100 -0.000126652 -0.000180776 2 1 -0.000097636 0.000024696 -0.000000218 3 1 -0.000121319 0.000000362 -0.000038681 4 6 0.000118168 0.000489812 0.001029619 5 1 0.000290452 0.000099068 -0.000797419 6 6 -0.000207083 -0.001523404 0.000531300 7 1 0.000235376 0.000019785 -0.000117005 8 1 0.000051122 0.000446079 0.000086921 9 6 -0.000712905 0.001964154 0.001340246 10 1 -0.000093096 0.000233532 0.000009521 11 1 0.000430624 -0.000430702 0.000140509 12 6 0.001601420 -0.001027865 -0.002866877 13 1 -0.000161016 -0.000799614 0.000339107 14 6 -0.001288562 0.000210180 -0.000177068 15 1 0.000113987 0.000351654 0.000672371 16 1 0.000071569 0.000068915 0.000028451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866877 RMS 0.000745391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001671153 RMS 0.000365223 Search for a local minimum. Step number 21 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.12D+00 RLast= 4.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00346 0.00501 0.01210 0.01721 Eigenvalues --- 0.02674 0.02754 0.03236 0.03476 0.04207 Eigenvalues --- 0.04506 0.05218 0.05305 0.07697 0.08095 Eigenvalues --- 0.08694 0.09384 0.09517 0.11847 0.12759 Eigenvalues --- 0.13371 0.14490 0.15993 0.16056 0.16212 Eigenvalues --- 0.17705 0.20825 0.27190 0.27995 0.28407 Eigenvalues --- 0.32831 0.37199 0.37226 0.37233 0.37239 Eigenvalues --- 0.37243 0.37281 0.37297 0.37597 0.37712 Eigenvalues --- 0.57432 0.639761000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52562623D-04. Quartic linear search produced a step of 0.37929. Iteration 1 RMS(Cart)= 0.07157957 RMS(Int)= 0.00783796 Iteration 2 RMS(Cart)= 0.01042499 RMS(Int)= 0.00132138 Iteration 3 RMS(Cart)= 0.00003264 RMS(Int)= 0.00132120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 0.00001 -0.00008 -0.00001 -0.00009 2.03087 R2 2.02838 0.00006 -0.00004 0.00019 0.00015 2.02853 R3 2.48706 0.00048 -0.00050 0.00160 0.00110 2.48816 R4 2.03499 -0.00116 -0.00083 -0.00203 -0.00343 2.03156 R5 2.85203 -0.00029 -0.00047 -0.00090 -0.00096 2.85107 R6 7.15994 -0.00016 0.09247 0.17511 0.26674 7.42668 R7 2.05091 0.00017 -0.00010 0.00051 0.00041 2.05133 R8 2.05055 -0.00024 0.00047 -0.00035 0.00012 2.05067 R9 2.93341 0.00082 0.00203 0.00173 0.00446 2.93787 R10 2.04860 0.00017 -0.00003 0.00096 0.00092 2.04952 R11 2.04929 0.00006 0.00014 0.00002 0.00017 2.04945 R12 2.86819 -0.00167 0.00087 -0.00818 -0.00655 2.86164 R13 2.03135 0.00021 0.00023 0.00040 0.00063 2.03198 R14 2.48940 -0.00064 -0.00046 -0.00138 -0.00103 2.48837 R15 2.03263 -0.00040 -0.00007 -0.00115 -0.00122 2.03141 R16 2.02807 0.00007 0.00015 0.00017 0.00032 2.02838 A1 2.03014 -0.00011 0.00035 -0.00097 -0.00063 2.02951 A2 2.12695 0.00003 0.00019 0.00038 0.00057 2.12752 A3 2.12608 0.00008 -0.00054 0.00058 0.00003 2.12612 A4 2.08592 0.00016 -0.00159 -0.00131 -0.00311 2.08281 A5 2.17370 -0.00006 -0.00020 -0.00088 -0.00129 2.17241 A6 2.02355 -0.00011 0.00180 0.00220 0.00441 2.02796 A7 1.72146 0.00024 -0.00264 -0.02507 -0.02876 1.69270 A8 1.91188 0.00031 -0.00085 0.00356 0.00225 1.91413 A9 1.91007 0.00011 -0.00250 0.00160 -0.00192 1.90816 A10 1.96283 -0.00017 0.00694 -0.00097 0.00843 1.97127 A11 1.88378 0.00002 -0.00111 0.00038 -0.00043 1.88335 A12 1.88709 -0.00005 -0.00178 0.00088 -0.00180 1.88530 A13 1.90645 -0.00021 -0.00095 -0.00542 -0.00690 1.89955 A14 1.89454 0.00001 -0.00061 0.00123 0.00030 1.89484 A15 1.89873 -0.00016 -0.00306 -0.00209 -0.00590 1.89283 A16 1.96009 0.00006 0.00734 -0.00610 0.00309 1.96319 A17 1.87963 0.00017 -0.00076 0.00394 0.00341 1.88304 A18 1.92103 0.00006 -0.00066 0.00236 0.00139 1.92241 A19 1.90797 -0.00014 -0.00254 0.00103 -0.00232 1.90564 A20 2.03781 -0.00055 0.00135 -0.00446 -0.00255 2.03526 A21 2.15205 0.00081 -0.00204 0.00550 0.00228 2.15433 A22 2.09322 -0.00026 0.00082 -0.00119 0.00018 2.09341 A23 0.67515 -0.00014 -0.03479 -0.06113 -0.09445 0.58070 A24 2.06278 0.00061 0.02081 0.06504 0.08018 2.14297 A25 1.93034 -0.00021 0.00475 -0.01819 -0.01192 1.91841 A26 2.11956 0.00025 -0.00207 0.00271 0.00595 2.12551 A27 2.13094 0.00010 0.00046 -0.00255 -0.00535 2.12560 A28 2.03267 -0.00035 0.00161 -0.00016 -0.00060 2.03207 D1 -3.13485 -0.00014 -0.00048 0.00307 0.00266 -3.13219 D2 0.01141 0.00002 -0.00263 0.00060 -0.00208 0.00932 D3 0.00155 -0.00003 -0.00288 0.00073 -0.00209 -0.00054 D4 -3.13538 0.00014 -0.00503 -0.00174 -0.00683 3.14097 D5 -2.86097 0.00037 -0.02043 0.03384 0.01438 -2.84659 D6 0.27635 0.00022 -0.01847 0.03610 0.01872 0.29507 D7 -2.17863 -0.00005 0.03648 -0.02493 0.01206 -2.16656 D8 -0.11656 0.00022 0.03313 -0.02142 0.01173 -0.10483 D9 2.00564 -0.00009 0.03481 -0.02785 0.00722 2.01286 D10 0.96748 0.00010 0.03442 -0.02731 0.00747 0.97495 D11 3.02954 0.00037 0.03106 -0.02380 0.00714 3.03668 D12 -1.13144 0.00007 0.03275 -0.03023 0.00264 -1.12881 D13 1.07302 -0.00068 0.02591 -0.02226 -0.00046 1.07256 D14 -0.77900 -0.00035 0.05578 0.05990 0.11963 -0.65937 D15 3.09796 -0.00023 0.02647 0.00726 0.03366 3.13163 D16 -1.01199 0.00021 -0.00064 0.02369 0.02310 -0.98889 D17 -3.05269 0.00009 0.00230 0.01947 0.02211 -3.03058 D18 1.11604 0.00033 0.00283 0.02354 0.02709 1.14313 D19 -3.12516 -0.00003 -0.00274 0.01924 0.01614 -3.10902 D20 1.11732 -0.00015 0.00020 0.01502 0.01516 1.13247 D21 -0.99713 0.00009 0.00073 0.01910 0.02013 -0.97701 D22 1.11228 0.00009 0.00012 0.02126 0.02140 1.13367 D23 -0.92843 -0.00003 0.00306 0.01704 0.02041 -0.90802 D24 -3.04288 0.00021 0.00359 0.02112 0.02538 -3.01750 D25 -1.51613 0.00017 0.03894 0.10698 0.14534 -1.37080 D26 1.60991 0.00018 0.04518 0.09553 0.14020 1.75011 D27 0.59675 0.00027 0.04259 0.10609 0.14879 0.74553 D28 -2.56039 0.00028 0.04884 0.09464 0.14365 -2.41674 D29 2.65791 0.00043 0.03973 0.11290 0.15237 2.81027 D30 -0.49923 0.00044 0.04598 0.10145 0.14723 -0.35200 D31 -1.66546 -0.00065 -0.02127 -0.06186 -0.08436 -1.74982 D32 0.02788 0.00001 -0.00334 0.01499 0.01161 0.03949 D33 -3.11718 -0.00003 -0.00305 0.01486 0.01218 -3.10500 D34 1.46011 -0.00064 -0.01483 -0.07369 -0.08968 1.37043 D35 -3.12973 0.00002 0.00310 0.00317 0.00629 -3.12344 D36 0.00839 -0.00002 0.00339 0.00304 0.00686 0.01525 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.387276 0.001800 NO RMS Displacement 0.075633 0.001200 NO Predicted change in Energy=-2.314031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.644944 -3.247610 0.727171 2 1 0 -3.813777 -3.467879 -0.311065 3 1 0 -4.395115 -3.590867 1.413991 4 6 0 -2.572532 -2.602333 1.136054 5 1 0 -2.440945 -2.411475 2.185815 6 6 0 -1.482280 -2.094658 0.225088 7 1 0 -0.525187 -2.498224 0.540446 8 1 0 -1.671567 -2.437005 -0.787118 9 6 0 -1.371543 -0.543968 0.218027 10 1 0 -2.333632 -0.130342 -0.064046 11 1 0 -0.649945 -0.254816 -0.538201 12 6 0 -0.937628 0.011700 1.558212 13 1 0 -1.693528 0.076878 2.320173 14 6 0 0.297085 0.384446 1.823689 15 1 0 1.072106 0.347261 1.079690 16 1 0 0.582937 0.744127 2.793766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074690 0.000000 3 H 1.073453 1.824527 0.000000 4 C 1.316676 2.093804 2.091951 0.000000 5 H 2.067941 3.038926 2.409452 1.075054 0.000000 6 C 2.501700 2.758456 3.483783 1.508722 2.205417 7 H 3.213928 3.532723 4.115008 2.134762 2.526835 8 H 2.616175 2.424540 3.687003 2.130179 3.070982 9 C 3.568930 3.846258 4.455997 2.553823 2.916058 10 H 3.473172 3.659372 4.290634 2.758269 3.205770 11 H 4.419050 4.514997 5.382062 3.465589 3.908852 12 C 4.317788 4.886093 4.995348 3.111960 2.919867 13 H 4.171079 4.897364 4.644577 3.058260 2.601651 14 C 5.471177 6.024680 6.163417 4.198618 3.930028 15 H 5.941207 6.353059 6.746193 4.688994 4.601703 16 H 6.170881 6.834623 6.743661 4.889151 4.412629 6 7 8 9 10 6 C 0.000000 7 H 1.085515 0.000000 8 H 1.085169 1.755096 0.000000 9 C 1.554654 2.153923 2.164237 0.000000 10 H 2.160309 3.040188 2.506363 1.084559 0.000000 11 H 2.158798 2.492372 2.422317 1.084524 1.753602 12 C 2.551589 2.739648 3.469207 1.514314 2.144930 13 H 3.024826 3.341197 3.996918 2.215433 2.477332 14 C 3.444941 3.260771 4.318853 2.494879 3.278601 15 H 3.635684 3.307403 4.331842 2.740105 3.624264 16 H 4.349934 4.101003 5.293876 3.480462 4.175903 11 12 13 14 15 11 H 0.000000 12 C 2.132778 0.000000 13 H 3.060946 1.075275 0.000000 14 C 2.623747 1.316789 2.074521 0.000000 15 H 2.438345 2.092992 3.043129 1.074976 0.000000 16 H 3.690514 2.091689 2.419051 1.073374 1.826156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763627 -0.339885 0.127943 2 1 0 -3.225703 0.618113 0.281836 3 1 0 -3.387803 -1.199198 0.283788 4 6 0 -1.505105 -0.453943 -0.241856 5 1 0 -1.087040 -1.432857 -0.392490 6 6 0 -0.575635 0.710735 -0.478188 7 1 0 -0.164524 0.652489 -1.481153 8 1 0 -1.134292 1.637752 -0.399872 9 6 0 0.610423 0.753091 0.526015 10 1 0 0.209286 0.777937 1.533357 11 1 0 1.163834 1.671793 0.365034 12 6 0 1.546704 -0.426337 0.366413 13 1 0 1.225617 -1.357908 0.796873 14 6 0 2.692315 -0.361020 -0.279532 15 1 0 3.049634 0.558283 -0.707058 16 1 0 3.320542 -1.222241 -0.405081 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9885043 1.6464266 1.5522032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3307337756 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) = -231.691268814 A.U. after 11 cycles Convg = 0.4988D-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 0.000324831 -0.000130204 0.000038847 2 1 -0.000061557 0.000147694 -0.000044704 3 1 -0.000145909 0.000232750 -0.000051235 4 6 -0.000853720 0.000059378 -0.000181092 5 1 0.000667222 0.000402978 0.000513832 6 6 0.000372571 -0.000450000 -0.000085855 7 1 0.000046297 -0.000054199 -0.000067816 8 1 0.000091322 0.000114187 0.000239161 9 6 -0.000868743 0.001100199 0.000813714 10 1 -0.000074140 0.000095570 -0.000118779 11 1 0.000006285 0.000008566 -0.000007773 12 6 0.001058096 -0.001688609 -0.002889234 13 1 0.000121811 -0.000713538 0.000280817 14 6 -0.001012485 0.000553306 0.001415875 15 1 0.000049914 -0.000304025 0.000346312 16 1 0.000278204 0.000625947 -0.000202071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889234 RMS 0.000676109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000990077 RMS 0.000284772 Search for a local minimum. Step number 22 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 Trust test= 1.20D+00 RLast= 5.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00266 0.00496 0.01209 0.01739 Eigenvalues --- 0.02670 0.02737 0.02986 0.03407 0.04199 Eigenvalues --- 0.04494 0.05172 0.05280 0.07546 0.08069 Eigenvalues --- 0.08301 0.09329 0.09497 0.11764 0.12626 Eigenvalues --- 0.13316 0.14812 0.15996 0.16059 0.16185 Eigenvalues --- 0.17595 0.20777 0.27247 0.27800 0.28343 Eigenvalues --- 0.33040 0.37192 0.37221 0.37233 0.37238 Eigenvalues --- 0.37242 0.37284 0.37306 0.37572 0.37714 Eigenvalues --- 0.57584 0.639391000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.79855710D-04. Quartic linear search produced a step of 0.32755. Iteration 1 RMS(Cart)= 0.05072938 RMS(Int)= 0.00141537 Iteration 2 RMS(Cart)= 0.00171177 RMS(Int)= 0.00072956 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00072956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 0.00002 -0.00003 0.00008 0.00005 2.03092 R2 2.02853 -0.00001 0.00005 -0.00008 -0.00003 2.02851 R3 2.48816 -0.00020 0.00036 -0.00062 -0.00026 2.48789 R4 2.03156 0.00012 -0.00112 0.00101 -0.00073 2.03083 R5 2.85107 -0.00002 -0.00031 0.00037 -0.00015 2.85092 R6 7.42668 -0.00041 0.08737 0.03175 0.11886 7.54553 R7 2.05133 0.00004 0.00014 -0.00011 0.00003 2.05135 R8 2.05067 -0.00028 0.00004 -0.00083 -0.00079 2.04988 R9 2.93787 0.00016 0.00146 0.00079 0.00272 2.94059 R10 2.04952 0.00013 0.00030 0.00032 0.00062 2.05014 R11 2.04945 0.00001 0.00005 -0.00005 0.00001 2.04946 R12 2.86164 -0.00073 -0.00215 -0.00351 -0.00500 2.85664 R13 2.03198 0.00007 0.00021 0.00022 0.00042 2.03240 R14 2.48837 0.00028 -0.00034 -0.00037 -0.00048 2.48789 R15 2.03141 -0.00019 -0.00040 -0.00040 -0.00080 2.03061 R16 2.02838 0.00010 0.00010 0.00039 0.00049 2.02887 A1 2.02951 0.00000 -0.00021 0.00022 0.00001 2.02952 A2 2.12752 -0.00005 0.00019 -0.00036 -0.00017 2.12735 A3 2.12612 0.00005 0.00001 0.00018 0.00019 2.12631 A4 2.08281 0.00021 -0.00102 0.00110 0.00031 2.08312 A5 2.17241 -0.00017 -0.00042 -0.00191 -0.00210 2.17031 A6 2.02796 -0.00004 0.00144 0.00081 0.00179 2.02975 A7 1.69270 0.00022 -0.00942 -0.00626 -0.01673 1.67597 A8 1.91413 0.00029 0.00074 0.00259 0.00307 1.91720 A9 1.90816 0.00007 -0.00063 0.00048 -0.00051 1.90764 A10 1.97127 -0.00053 0.00276 -0.00498 -0.00120 1.97007 A11 1.88335 -0.00010 -0.00014 -0.00009 -0.00010 1.88325 A12 1.88530 0.00019 -0.00059 0.00323 0.00236 1.88766 A13 1.89955 0.00010 -0.00226 -0.00105 -0.00361 1.89594 A14 1.89484 -0.00004 0.00010 -0.00208 -0.00217 1.89267 A15 1.89283 0.00002 -0.00193 0.00146 -0.00120 1.89163 A16 1.96319 0.00009 0.00101 -0.00105 0.00158 1.96476 A17 1.88304 -0.00002 0.00112 0.00000 0.00132 1.88436 A18 1.92241 0.00012 0.00045 -0.00039 -0.00038 1.92204 A19 1.90564 -0.00017 -0.00076 0.00211 0.00083 1.90647 A20 2.03526 -0.00034 -0.00083 -0.00306 -0.00319 2.03207 A21 2.15433 0.00068 0.00075 0.00706 0.00640 2.16074 A22 2.09341 -0.00035 0.00006 -0.00391 -0.00316 2.09024 A23 0.58070 -0.00024 -0.03094 -0.01390 -0.04395 0.53676 A24 2.14297 0.00019 0.02626 0.01276 0.03627 2.17924 A25 1.91841 0.00024 -0.00391 -0.00212 -0.00517 1.91325 A26 2.12551 -0.00019 0.00195 -0.00227 0.00230 2.12781 A27 2.12560 0.00048 -0.00175 0.00255 -0.00091 2.12469 A28 2.03207 -0.00028 -0.00020 -0.00028 -0.00139 2.03068 D1 -3.13219 -0.00021 0.00087 -0.00247 -0.00159 -3.13378 D2 0.00932 -0.00007 -0.00068 0.00026 -0.00042 0.00890 D3 -0.00054 0.00017 -0.00069 0.00294 0.00225 0.00172 D4 3.14097 0.00031 -0.00224 0.00567 0.00343 -3.13879 D5 -2.84659 0.00039 0.00471 0.04977 0.05448 -2.79211 D6 0.29507 0.00025 0.00613 0.04727 0.05341 0.34848 D7 -2.16656 -0.00007 0.00395 -0.03965 -0.03558 -2.20215 D8 -0.10483 0.00002 0.00384 -0.03795 -0.03420 -0.13903 D9 2.01286 -0.00016 0.00237 -0.04228 -0.03995 1.97291 D10 0.97495 0.00008 0.00245 -0.03700 -0.03444 0.94051 D11 3.03668 0.00017 0.00234 -0.03530 -0.03306 3.00363 D12 -1.12881 -0.00001 0.00086 -0.03963 -0.03881 -1.16762 D13 1.07256 -0.00083 -0.00015 -0.05940 -0.06192 1.01064 D14 -0.65937 -0.00010 0.03918 -0.03116 0.00985 -0.64952 D15 3.13163 -0.00021 0.01103 -0.04584 -0.03472 3.09691 D16 -0.98889 0.00014 0.00757 -0.00855 -0.00110 -0.98999 D17 -3.03058 0.00018 0.00724 -0.00821 -0.00084 -3.03141 D18 1.14313 0.00032 0.00887 -0.01118 -0.00206 1.14106 D19 -3.10902 -0.00002 0.00529 -0.01087 -0.00585 -3.11487 D20 1.13247 0.00002 0.00496 -0.01053 -0.00559 1.12689 D21 -0.97701 0.00016 0.00659 -0.01351 -0.00681 -0.98382 D22 1.13367 -0.00006 0.00701 -0.01197 -0.00508 1.12860 D23 -0.90802 -0.00002 0.00669 -0.01164 -0.00481 -0.91283 D24 -3.01750 0.00013 0.00831 -0.01461 -0.00604 -3.02354 D25 -1.37080 -0.00006 0.04761 0.04135 0.08840 -1.28239 D26 1.75011 0.00010 0.04592 0.04623 0.09164 1.84176 D27 0.74553 0.00004 0.04873 0.03770 0.08644 0.83197 D28 -2.41674 0.00019 0.04705 0.04259 0.08968 -2.32707 D29 2.81027 -0.00002 0.04991 0.03874 0.08833 2.89860 D30 -0.35200 0.00014 0.04822 0.04363 0.09157 -0.26043 D31 -1.74982 -0.00099 -0.02763 -0.03577 -0.06444 -1.81426 D32 0.03949 -0.00043 0.00380 -0.01309 -0.00936 0.03013 D33 -3.10500 -0.00044 0.00399 -0.01361 -0.00948 -3.11449 D34 1.37043 -0.00083 -0.02937 -0.03072 -0.06109 1.30934 D35 -3.12344 -0.00027 0.00206 -0.00803 -0.00601 -3.12945 D36 0.01525 -0.00028 0.00225 -0.00856 -0.00614 0.00911 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.236877 0.001800 NO RMS Displacement 0.050917 0.001200 NO Predicted change in Energy=-1.343788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.669518 -3.216797 0.719844 2 1 0 -3.853676 -3.399760 -0.323046 3 1 0 -4.426863 -3.552784 1.402349 4 6 0 -2.573186 -2.619904 1.138230 5 1 0 -2.427418 -2.463956 2.191485 6 6 0 -1.475437 -2.122534 0.230724 7 1 0 -0.522229 -2.536797 0.544019 8 1 0 -1.668150 -2.458494 -0.782527 9 6 0 -1.351594 -0.571388 0.225017 10 1 0 -2.310140 -0.151617 -0.061275 11 1 0 -0.624342 -0.289122 -0.528397 12 6 0 -0.920986 -0.018726 1.564527 13 1 0 -1.660362 -0.026230 2.345529 14 6 0 0.288057 0.438942 1.813569 15 1 0 1.049838 0.472611 1.056453 16 1 0 0.565512 0.801787 2.785192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074714 0.000000 3 H 1.073439 1.824540 0.000000 4 C 1.316537 2.093599 2.091923 0.000000 5 H 2.067681 3.038554 2.409577 1.074669 0.000000 6 C 2.500128 2.755719 3.482705 1.508641 2.206223 7 H 3.224707 3.548950 4.124939 2.136918 2.519761 8 H 2.614884 2.423558 3.685329 2.129425 3.069408 9 C 3.551875 3.815820 4.442084 2.553951 2.933634 10 H 3.442874 3.605754 4.265050 2.756891 3.230417 11 H 4.404825 4.488523 5.370142 3.465282 3.921574 12 C 4.300648 4.857468 4.980667 3.110888 2.939654 13 H 4.106005 4.828315 4.580360 3.002993 2.560198 14 C 5.497550 6.037774 6.191401 4.242562 3.992924 15 H 5.999779 6.398650 6.805711 4.764099 4.690739 16 H 6.192750 6.844222 6.767448 4.926650 4.469362 6 7 8 9 10 6 C 0.000000 7 H 1.085529 0.000000 8 H 1.084751 1.754705 0.000000 9 C 1.556093 2.156952 2.162527 0.000000 10 H 2.160209 3.041724 2.500807 1.084887 0.000000 11 H 2.159173 2.492498 2.420804 1.084528 1.754715 12 C 2.551951 2.746111 3.466898 1.511670 2.142578 13 H 2.983470 3.292982 3.962412 2.211132 2.496125 14 C 3.489480 3.335168 4.354491 2.496541 3.257979 15 H 3.713977 3.433733 4.400077 2.747380 3.595612 16 H 4.386620 4.165595 5.324218 3.480719 4.157009 11 12 13 14 15 11 H 0.000000 12 C 2.131065 0.000000 13 H 3.066252 1.075499 0.000000 14 C 2.616745 1.316536 2.072608 0.000000 15 H 2.427934 2.093728 3.042325 1.074555 0.000000 16 H 3.685879 2.091158 2.415250 1.073634 1.825231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759222 -0.340086 0.158758 2 1 0 -3.205077 0.614513 0.370804 3 1 0 -3.384768 -1.199983 0.305525 4 6 0 -1.517166 -0.449059 -0.263961 5 1 0 -1.114609 -1.423827 -0.470577 6 6 0 -0.588066 0.718586 -0.486173 7 1 0 -0.186343 0.683325 -1.494016 8 1 0 -1.143924 1.644133 -0.380968 9 6 0 0.606096 0.739804 0.511300 10 1 0 0.209670 0.747569 1.521135 11 1 0 1.159914 1.660277 0.362245 12 6 0 1.537043 -0.436858 0.327043 13 1 0 1.177067 -1.390408 0.670350 14 6 0 2.724156 -0.350465 -0.235597 15 1 0 3.122331 0.585946 -0.580937 16 1 0 3.348688 -1.213078 -0.371788 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1469902 1.6372387 1.5411994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2285692442 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) = -231.691434145 A.U. after 11 cycles Convg = 0.2792D-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 -0.000063637 -0.000011676 0.000083278 2 1 0.000022355 -0.000003045 -0.000010375 3 1 -0.000124178 0.000167897 -0.000038457 4 6 -0.000659016 -0.000199860 -0.000469146 5 1 0.000643171 0.000406903 0.000743787 6 6 0.000472640 0.000438447 -0.000166400 7 1 -0.000087871 0.000033216 0.000045542 8 1 0.000078721 -0.000112340 0.000031900 9 6 -0.000476164 -0.000123154 0.000271343 10 1 -0.000038639 0.000070185 -0.000013885 11 1 -0.000104421 0.000281148 -0.000062796 12 6 0.000655641 -0.001207477 -0.001767395 13 1 0.000030088 -0.000325520 0.000062972 14 6 -0.000602816 0.000442608 0.001585587 15 1 0.000068731 -0.000208715 -0.000036444 16 1 0.000185394 0.000351383 -0.000259510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767395 RMS 0.000484000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000708654 RMS 0.000206117 Search for a local minimum. Step number 23 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 Trust test= 1.23D+00 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00160 0.00508 0.01206 0.01709 Eigenvalues --- 0.02657 0.02680 0.02803 0.03354 0.04175 Eigenvalues --- 0.04257 0.05084 0.05239 0.07192 0.07648 Eigenvalues --- 0.08399 0.09287 0.09514 0.11528 0.12469 Eigenvalues --- 0.13356 0.14934 0.15994 0.16059 0.16167 Eigenvalues --- 0.17462 0.20823 0.27325 0.27967 0.28330 Eigenvalues --- 0.33268 0.37208 0.37209 0.37234 0.37239 Eigenvalues --- 0.37256 0.37299 0.37304 0.37601 0.37740 Eigenvalues --- 0.57436 0.640111000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.30464538D-05. Quartic linear search produced a step of 0.73859. Iteration 1 RMS(Cart)= 0.05112299 RMS(Int)= 0.00124342 Iteration 2 RMS(Cart)= 0.00198951 RMS(Int)= 0.00044073 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00044073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 0.00001 0.00003 0.00006 0.00010 2.03101 R2 2.02851 0.00001 -0.00002 0.00004 0.00002 2.02853 R3 2.48789 0.00006 -0.00019 0.00026 0.00007 2.48796 R4 2.03083 0.00050 -0.00054 0.00216 0.00107 2.03190 R5 2.85092 0.00027 -0.00011 0.00150 0.00102 2.85194 R6 7.54553 -0.00040 0.08779 -0.05961 0.02813 7.57367 R7 2.05135 -0.00008 0.00002 -0.00068 -0.00066 2.05069 R8 2.04988 -0.00001 -0.00058 0.00020 -0.00039 2.04949 R9 2.94059 -0.00027 0.00201 -0.00191 0.00033 2.94092 R10 2.05014 0.00006 0.00046 -0.00013 0.00033 2.05047 R11 2.04946 0.00005 0.00001 0.00020 0.00021 2.04967 R12 2.85664 -0.00015 -0.00369 -0.00067 -0.00381 2.85283 R13 2.03240 0.00003 0.00031 0.00011 0.00042 2.03282 R14 2.48789 0.00046 -0.00035 -0.00009 -0.00036 2.48753 R15 2.03061 0.00007 -0.00059 0.00062 0.00003 2.03064 R16 2.02887 -0.00007 0.00036 -0.00040 -0.00004 2.02883 A1 2.02952 -0.00001 0.00001 -0.00013 -0.00013 2.02939 A2 2.12735 -0.00005 -0.00013 -0.00047 -0.00060 2.12674 A3 2.12631 0.00007 0.00014 0.00060 0.00074 2.12704 A4 2.08312 0.00005 0.00023 0.00149 0.00239 2.08551 A5 2.17031 0.00011 -0.00155 0.00132 0.00044 2.17075 A6 2.02975 -0.00016 0.00133 -0.00281 -0.00287 2.02688 A7 1.67597 0.00024 -0.01235 0.00293 -0.01146 1.66452 A8 1.91720 0.00013 0.00227 -0.00054 0.00164 1.91884 A9 1.90764 0.00002 -0.00038 0.00300 0.00272 1.91036 A10 1.97007 -0.00034 -0.00088 -0.00706 -0.00798 1.96209 A11 1.88325 -0.00007 -0.00007 0.00090 0.00082 1.88407 A12 1.88766 0.00011 0.00174 0.00070 0.00240 1.89006 A13 1.89594 0.00016 -0.00267 0.00332 0.00071 1.89664 A14 1.89267 -0.00001 -0.00160 -0.00166 -0.00327 1.88940 A15 1.89163 0.00018 -0.00089 0.00606 0.00477 1.89639 A16 1.96476 0.00007 0.00117 -0.00383 -0.00198 1.96279 A17 1.88436 -0.00008 0.00098 -0.00077 0.00030 1.88466 A18 1.92204 0.00002 -0.00028 -0.00299 -0.00359 1.91844 A19 1.90647 -0.00017 0.00061 0.00339 0.00390 1.91037 A20 2.03207 -0.00024 -0.00235 -0.00264 -0.00470 2.02738 A21 2.16074 0.00035 0.00473 0.00431 0.00844 2.16918 A22 2.09024 -0.00011 -0.00234 -0.00164 -0.00369 2.08655 A23 0.53676 -0.00014 -0.03246 0.02017 -0.01181 0.52495 A24 2.17924 0.00003 0.02679 -0.00753 0.01818 2.19742 A25 1.91325 0.00022 -0.00382 -0.00455 -0.00795 1.90529 A26 2.12781 -0.00027 0.00170 -0.00324 -0.00046 2.12735 A27 2.12469 0.00041 -0.00067 0.00334 0.00193 2.12662 A28 2.03068 -0.00014 -0.00103 -0.00010 -0.00147 2.02921 D1 -3.13378 -0.00004 -0.00118 0.00305 0.00181 -3.13197 D2 0.00890 0.00006 -0.00031 0.01126 0.01100 0.01990 D3 0.00172 0.00013 0.00167 0.00094 0.00254 0.00426 D4 -3.13879 0.00023 0.00253 0.00914 0.01173 -3.12705 D5 -2.79211 0.00023 0.04024 0.04041 0.08051 -2.71160 D6 0.34848 0.00013 0.03944 0.03285 0.07206 0.42054 D7 -2.20215 -0.00009 -0.02628 -0.04820 -0.07453 -2.27668 D8 -0.13903 -0.00008 -0.02526 -0.04562 -0.07092 -0.20995 D9 1.97291 -0.00009 -0.02951 -0.04396 -0.07340 1.89951 D10 0.94051 0.00001 -0.02544 -0.04022 -0.06562 0.87488 D11 3.00363 0.00002 -0.02442 -0.03765 -0.06202 2.94161 D12 -1.16762 0.00001 -0.02867 -0.03598 -0.06449 -1.23211 D13 1.01064 -0.00064 -0.04573 -0.04563 -0.09240 0.91824 D14 -0.64952 0.00003 0.00728 -0.06235 -0.05432 -0.70384 D15 3.09691 -0.00011 -0.02564 -0.04192 -0.06747 3.02944 D16 -0.98999 0.00008 -0.00081 -0.00982 -0.01088 -1.00086 D17 -3.03141 0.00009 -0.00062 -0.01130 -0.01204 -3.04346 D18 1.14106 0.00014 -0.00152 -0.01726 -0.01896 1.12210 D19 -3.11487 0.00006 -0.00432 -0.00506 -0.00946 -3.12434 D20 1.12689 0.00007 -0.00413 -0.00653 -0.01063 1.11625 D21 -0.98382 0.00012 -0.00503 -0.01250 -0.01755 -1.00137 D22 1.12860 0.00000 -0.00375 -0.00829 -0.01213 1.11646 D23 -0.91283 0.00001 -0.00355 -0.00977 -0.01330 -0.92613 D24 -3.02354 0.00005 -0.00446 -0.01574 -0.02022 -3.04375 D25 -1.28239 -0.00006 0.06529 -0.01091 0.05404 -1.22836 D26 1.84176 0.00007 0.06769 -0.00933 0.05802 1.89978 D27 0.83197 -0.00001 0.06384 -0.01775 0.04602 0.87799 D28 -2.32707 0.00011 0.06624 -0.01616 0.05001 -2.27706 D29 2.89860 -0.00021 0.06524 -0.01841 0.04661 2.94521 D30 -0.26043 -0.00008 0.06763 -0.01683 0.05059 -0.20984 D31 -1.81426 -0.00071 -0.04759 0.00188 -0.04636 -1.86061 D32 0.03013 -0.00026 -0.00691 -0.00429 -0.01126 0.01887 D33 -3.11449 -0.00026 -0.00701 -0.00384 -0.01080 -3.12528 D34 1.30934 -0.00058 -0.04512 0.00350 -0.04225 1.26709 D35 -3.12945 -0.00013 -0.00444 -0.00266 -0.00715 -3.13661 D36 0.00911 -0.00013 -0.00453 -0.00221 -0.00669 0.00243 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.196967 0.001800 NO RMS Displacement 0.051535 0.001200 NO Predicted change in Energy=-8.302709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685294 -3.163713 0.730409 2 1 0 -3.904869 -3.295530 -0.313398 3 1 0 -4.442062 -3.486910 1.419712 4 6 0 -2.548980 -2.640460 1.140723 5 1 0 -2.365203 -2.534264 2.194800 6 6 0 -1.455414 -2.151501 0.222760 7 1 0 -0.500887 -2.565812 0.530715 8 1 0 -1.655274 -2.488274 -0.788614 9 6 0 -1.335262 -0.599892 0.216571 10 1 0 -2.295075 -0.185818 -0.074393 11 1 0 -0.605307 -0.311413 -0.532020 12 6 0 -0.922953 -0.047999 1.559875 13 1 0 -1.658391 -0.106717 2.342727 14 6 0 0.258954 0.471343 1.817066 15 1 0 1.019680 0.552588 1.062483 16 1 0 0.515843 0.839605 2.792276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074766 0.000000 3 H 1.073449 1.824520 0.000000 4 C 1.316572 2.093328 2.092385 0.000000 5 H 2.069610 3.039927 2.412807 1.075235 0.000000 6 C 2.500929 2.756102 3.483688 1.509179 2.205258 7 H 3.246199 3.582193 4.143863 2.138309 2.499170 8 H 2.623858 2.436836 3.693260 2.131715 3.067063 9 C 3.515659 3.761677 4.408473 2.547761 2.952281 10 H 3.383530 3.509824 4.211782 2.750680 3.266398 11 H 4.383567 4.454195 5.349180 3.464158 3.933681 12 C 4.245729 4.790348 4.922386 3.088771 2.943591 13 H 4.006636 4.719130 4.475096 2.942416 2.532676 14 C 5.472801 6.005467 6.158345 4.245615 4.007812 15 H 6.004828 6.399395 6.802631 4.789260 4.718923 16 H 6.158523 6.803474 6.721867 4.922563 4.476651 6 7 8 9 10 6 C 0.000000 7 H 1.085178 0.000000 8 H 1.084545 1.754779 0.000000 9 C 1.556266 2.158635 2.163051 0.000000 10 H 2.158063 3.041321 2.494146 1.085062 0.000000 11 H 2.162937 2.494518 2.430431 1.084639 1.755139 12 C 2.548747 2.752579 3.465060 1.509653 2.138351 13 H 2.952389 3.266550 3.934098 2.206395 2.500819 14 C 3.515704 3.384726 4.383283 2.500131 3.245388 15 H 3.760761 3.509889 4.452953 2.754911 3.581248 16 H 4.408513 4.212513 5.348954 3.483246 4.143736 11 12 13 14 15 11 H 0.000000 12 C 2.132208 0.000000 13 H 3.068397 1.075720 0.000000 14 C 2.622567 1.316346 2.070431 0.000000 15 H 2.435061 2.093306 3.040687 1.074570 0.000000 16 H 3.692258 2.092078 2.413486 1.073613 1.824395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729163 -0.360061 -0.198732 2 1 0 3.162284 0.579126 -0.491061 3 1 0 3.344065 -1.229499 -0.333885 4 6 0 1.514366 -0.438892 0.302680 5 1 0 1.121822 -1.397552 0.590795 6 6 0 0.595808 0.742139 0.500265 7 1 0 0.193984 0.733926 1.508274 8 1 0 1.156612 1.661462 0.371492 9 6 0 -0.595888 0.741184 -0.500646 10 1 0 -0.193442 0.731617 -1.508269 11 1 0 -1.157021 1.660558 -0.372885 12 6 0 -1.514540 -0.440283 -0.302492 13 1 0 -1.120639 -1.400184 -0.586409 14 6 0 -2.729219 -0.359302 0.198270 15 1 0 -3.161452 0.580237 0.490064 16 1 0 -3.344358 -1.228400 0.335806 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9774966 1.6528677 1.5521357 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4412456423 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) = -231.691522589 A.U. after 12 cycles Convg = 0.6394D-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 0.000133007 -0.000096446 0.000097913 2 1 -0.000016855 0.000068542 -0.000018899 3 1 0.000008720 0.000019492 0.000000612 4 6 -0.000499304 -0.000180658 -0.000191385 5 1 0.000159791 0.000203705 0.000328346 6 6 0.000316266 0.000525363 -0.000122015 7 1 -0.000021780 -0.000018485 0.000009506 8 1 -0.000051426 -0.000090124 -0.000025682 9 6 -0.000212572 -0.000489948 -0.000144481 10 1 -0.000021676 0.000087057 -0.000082012 11 1 -0.000021745 0.000149895 0.000073377 12 6 0.000277920 -0.000422378 -0.000108816 13 1 -0.000097714 0.000028908 -0.000134718 14 6 0.000032563 0.000159404 0.000594095 15 1 0.000023322 0.000056349 -0.000161968 16 1 -0.000008516 -0.000000674 -0.000113872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594095 RMS 0.000204465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295760 RMS 0.000093317 Search for a local minimum. Step number 24 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Trust test= 1.07D+00 RLast= 2.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00151 0.00514 0.01215 0.01686 Eigenvalues --- 0.02667 0.02674 0.02811 0.03359 0.04114 Eigenvalues --- 0.04195 0.05050 0.05246 0.07060 0.07696 Eigenvalues --- 0.08412 0.09254 0.09468 0.11490 0.12456 Eigenvalues --- 0.13444 0.14938 0.16001 0.16059 0.16153 Eigenvalues --- 0.17419 0.20814 0.27390 0.28112 0.28318 Eigenvalues --- 0.33284 0.37207 0.37211 0.37234 0.37239 Eigenvalues --- 0.37265 0.37301 0.37318 0.37602 0.37747 Eigenvalues --- 0.57403 0.640211000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.80251597D-06. Quartic linear search produced a step of 0.11274. Iteration 1 RMS(Cart)= 0.00685250 RMS(Int)= 0.00003416 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 0.00001 0.00001 0.00002 0.00003 2.03105 R2 2.02853 -0.00001 0.00000 -0.00005 -0.00004 2.02848 R3 2.48796 -0.00013 0.00001 -0.00043 -0.00042 2.48754 R4 2.03190 0.00027 0.00012 0.00083 0.00092 2.03282 R5 2.85194 0.00027 0.00011 0.00115 0.00125 2.85318 R6 7.57367 -0.00009 0.00317 -0.00441 -0.00124 7.57243 R7 2.05069 -0.00001 -0.00007 0.00003 -0.00005 2.05064 R8 2.04949 0.00006 -0.00004 0.00014 0.00010 2.04959 R9 2.94092 -0.00030 0.00004 -0.00110 -0.00106 2.93986 R10 2.05047 0.00007 0.00004 0.00023 0.00027 2.05074 R11 2.04967 -0.00003 0.00002 -0.00010 -0.00008 2.04959 R12 2.85283 0.00019 -0.00043 0.00067 0.00027 2.85310 R13 2.03282 -0.00003 0.00005 -0.00012 -0.00007 2.03275 R14 2.48753 0.00025 -0.00004 0.00053 0.00050 2.48804 R15 2.03064 0.00013 0.00000 0.00043 0.00043 2.03108 R16 2.02883 -0.00011 0.00000 -0.00030 -0.00030 2.02853 A1 2.02939 0.00002 -0.00001 0.00022 0.00021 2.02960 A2 2.12674 -0.00001 -0.00007 -0.00009 -0.00016 2.12659 A3 2.12704 0.00000 0.00008 -0.00013 -0.00004 2.12700 A4 2.08551 0.00000 0.00027 -0.00019 0.00014 2.08565 A5 2.17075 0.00009 0.00005 0.00013 0.00023 2.17098 A6 2.02688 -0.00010 -0.00032 0.00008 -0.00036 2.02652 A7 1.66452 0.00011 -0.00129 0.00159 0.00011 1.66462 A8 1.91884 -0.00003 0.00018 -0.00063 -0.00045 1.91840 A9 1.91036 -0.00004 0.00031 -0.00049 -0.00017 1.91019 A10 1.96209 -0.00001 -0.00090 0.00059 -0.00035 1.96174 A11 1.88407 -0.00001 0.00009 -0.00012 -0.00003 1.88404 A12 1.89006 0.00001 0.00027 0.00010 0.00037 1.89043 A13 1.89664 0.00007 0.00008 0.00055 0.00065 1.89729 A14 1.88940 0.00005 -0.00037 0.00078 0.00041 1.88982 A15 1.89639 0.00012 0.00054 0.00094 0.00147 1.89787 A16 1.96279 -0.00004 -0.00022 -0.00017 -0.00040 1.96238 A17 1.88466 -0.00006 0.00003 -0.00071 -0.00068 1.88398 A18 1.91844 0.00001 -0.00040 0.00014 -0.00027 1.91817 A19 1.91037 -0.00009 0.00044 -0.00097 -0.00052 1.90986 A20 2.02738 -0.00017 -0.00053 -0.00122 -0.00176 2.02562 A21 2.16918 0.00006 0.00095 0.00070 0.00166 2.17084 A22 2.08655 0.00011 -0.00042 0.00058 0.00015 2.08671 A23 0.52495 -0.00002 -0.00133 -0.00039 -0.00169 0.52326 A24 2.19742 0.00003 0.00205 0.00037 0.00239 2.19981 A25 1.90529 0.00001 -0.00090 0.00007 -0.00082 1.90448 A26 2.12735 -0.00010 -0.00005 -0.00134 -0.00136 2.12599 A27 2.12662 0.00008 0.00022 0.00057 0.00076 2.12738 A28 2.02921 0.00002 -0.00017 0.00077 0.00059 2.02981 D1 -3.13197 -0.00006 0.00020 -0.00133 -0.00114 -3.13311 D2 0.01990 -0.00006 0.00124 -0.00438 -0.00314 0.01677 D3 0.00426 0.00001 0.00029 0.00100 0.00128 0.00554 D4 -3.12705 0.00001 0.00132 -0.00205 -0.00072 -3.12777 D5 -2.71160 -0.00005 0.00908 -0.00217 0.00691 -2.70469 D6 0.42054 -0.00005 0.00812 0.00063 0.00875 0.42929 D7 -2.27668 0.00001 -0.00840 0.00477 -0.00363 -2.28031 D8 -0.20995 -0.00004 -0.00800 0.00395 -0.00404 -0.21399 D9 1.89951 0.00003 -0.00827 0.00469 -0.00356 1.89595 D10 0.87488 0.00001 -0.00740 0.00182 -0.00557 0.86931 D11 2.94161 -0.00003 -0.00699 0.00100 -0.00598 2.93563 D12 -1.23211 0.00003 -0.00727 0.00174 -0.00551 -1.23762 D13 0.91824 -0.00019 -0.01042 -0.00480 -0.01524 0.90300 D14 -0.70384 0.00007 -0.00612 -0.00113 -0.00723 -0.71108 D15 3.02944 -0.00003 -0.00761 -0.00349 -0.01109 3.01836 D16 -1.00086 -0.00002 -0.00123 -0.00474 -0.00598 -1.00685 D17 -3.04346 -0.00005 -0.00136 -0.00483 -0.00620 -3.04966 D18 1.12210 0.00000 -0.00214 -0.00414 -0.00630 1.11580 D19 -3.12434 0.00001 -0.00107 -0.00439 -0.00545 -3.12979 D20 1.11625 -0.00002 -0.00120 -0.00448 -0.00567 1.11058 D21 -1.00137 0.00003 -0.00198 -0.00379 -0.00577 -1.00714 D22 1.11646 -0.00003 -0.00137 -0.00460 -0.00597 1.11049 D23 -0.92613 -0.00006 -0.00150 -0.00469 -0.00619 -0.93232 D24 -3.04375 0.00000 -0.00228 -0.00401 -0.00629 -3.05005 D25 -1.22836 -0.00006 0.00609 -0.00122 0.00487 -1.22349 D26 1.89978 0.00003 0.00654 0.00394 0.01048 1.91026 D27 0.87799 -0.00001 0.00519 -0.00025 0.00493 0.88293 D28 -2.27706 0.00008 0.00564 0.00491 0.01054 -2.26652 D29 2.94521 -0.00012 0.00525 -0.00162 0.00363 2.94884 D30 -0.20984 -0.00004 0.00570 0.00354 0.00924 -0.20060 D31 -1.86061 -0.00021 -0.00523 -0.00445 -0.00970 -1.87031 D32 0.01887 -0.00001 -0.00127 -0.00160 -0.00287 0.01600 D33 -3.12528 -0.00005 -0.00122 -0.00300 -0.00421 -3.12950 D34 1.26709 -0.00013 -0.00476 0.00086 -0.00392 1.26318 D35 -3.13661 0.00008 -0.00081 0.00371 0.00291 -3.13370 D36 0.00243 0.00003 -0.00075 0.00232 0.00156 0.00399 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.021922 0.001800 NO RMS Displacement 0.006857 0.001200 NO Predicted change in Energy=-4.410358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.686662 -3.158837 0.733951 2 1 0 -3.912298 -3.283929 -0.309409 3 1 0 -4.441490 -3.481516 1.425584 4 6 0 -2.546604 -2.641652 1.140840 5 1 0 -2.356860 -2.540987 2.194898 6 6 0 -1.454288 -2.154212 0.219500 7 1 0 -0.499923 -2.570764 0.524832 8 1 0 -1.657712 -2.490578 -0.791355 9 6 0 -1.331487 -0.603371 0.214093 10 1 0 -2.289657 -0.187098 -0.079671 11 1 0 -0.598867 -0.314442 -0.531653 12 6 0 -0.922680 -0.053022 1.559259 13 1 0 -1.660404 -0.115932 2.339580 14 6 0 0.255036 0.474746 1.819862 15 1 0 1.016058 0.562117 1.065935 16 1 0 0.507346 0.844712 2.795446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 H 1.073426 1.824634 0.000000 4 C 1.316348 2.093051 2.092139 0.000000 5 H 2.069898 3.040215 2.412907 1.075721 0.000000 6 C 2.501484 2.756414 3.484214 1.509840 2.205998 7 H 3.247286 3.584531 4.144487 2.138550 2.497644 8 H 2.624836 2.438203 3.694076 2.132212 3.067418 9 C 3.513902 3.757663 4.407215 2.547540 2.954545 10 H 3.383022 3.503727 4.213000 2.753272 3.273985 11 H 4.384839 4.454892 5.350410 3.465086 3.934733 12 C 4.238729 4.782102 4.914719 3.084350 2.941238 13 H 3.992873 4.703655 4.460603 2.932846 2.527226 14 C 5.469836 6.002341 6.153439 4.245256 4.007156 15 H 6.005938 6.400963 6.801849 4.791900 4.720211 16 H 6.153687 6.798460 6.714443 4.921287 4.475186 6 7 8 9 10 6 C 0.000000 7 H 1.085153 0.000000 8 H 1.084597 1.754780 0.000000 9 C 1.555705 2.158401 2.163076 0.000000 10 H 2.157982 3.041454 2.492363 1.085206 0.000000 11 H 2.163500 2.493379 2.433961 1.084596 1.754786 12 C 2.548051 2.754595 3.465161 1.509795 2.138387 13 H 2.948187 3.265919 3.929593 2.205329 2.500760 14 C 3.520564 3.394436 4.389784 2.501577 3.243721 15 H 3.767958 3.522206 4.462905 2.755897 3.577917 16 H 4.413281 4.223240 5.355070 3.484485 4.141758 11 12 13 14 15 11 H 0.000000 12 C 2.131926 0.000000 13 H 3.067612 1.075683 0.000000 14 C 2.623279 1.316612 2.070729 0.000000 15 H 2.434877 2.092957 3.040620 1.074799 0.000000 16 H 3.692822 2.092620 2.414496 1.073453 1.824789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725784 -0.364327 -0.202296 2 1 0 3.158036 0.571986 -0.505012 3 1 0 3.338598 -1.235666 -0.334479 4 6 0 1.513480 -0.437781 0.305338 5 1 0 1.120934 -1.394044 0.603072 6 6 0 0.597449 0.746480 0.500356 7 1 0 0.197889 0.742550 1.509262 8 1 0 1.160230 1.664051 0.367339 9 6 0 -0.595691 0.743776 -0.497956 10 1 0 -0.195485 0.735545 -1.506637 11 1 0 -1.159478 1.661395 -0.369626 12 6 0 -1.511173 -0.440121 -0.298552 13 1 0 -1.112259 -1.398629 -0.580018 14 6 0 -2.729662 -0.363008 0.194202 15 1 0 -3.166612 0.576314 0.480457 16 1 0 -3.342975 -1.233614 0.329085 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9442954 1.6551004 1.5528982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4485088817 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) = -231.691527143 A.U. after 10 cycles Convg = 0.3086D-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 -0.000142970 0.000039938 -0.000038722 2 1 0.000002241 -0.000043431 -0.000001911 3 1 -0.000005131 -0.000011944 -0.000006720 4 6 0.000112539 -0.000171342 0.000094632 5 1 0.000069263 0.000177852 -0.000034105 6 6 0.000031569 0.000301017 -0.000043001 7 1 -0.000022557 -0.000025689 0.000020953 8 1 -0.000035385 -0.000049618 0.000001908 9 6 0.000043458 -0.000245922 -0.000040384 10 1 0.000007333 0.000033789 0.000052183 11 1 0.000016468 0.000019897 -0.000020004 12 6 0.000132733 0.000165886 0.000010375 13 1 0.000003067 -0.000058649 0.000017094 14 6 -0.000222957 -0.000129727 -0.000042542 15 1 0.000015085 0.000052725 0.000040351 16 1 -0.000004757 -0.000054781 -0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301017 RMS 0.000092091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148170 RMS 0.000039856 Search for a local minimum. Step number 25 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 Trust test= 1.03D+00 RLast= 3.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00126 0.00143 0.00494 0.01322 0.01788 Eigenvalues --- 0.02544 0.02674 0.02898 0.03296 0.03702 Eigenvalues --- 0.04227 0.05063 0.05240 0.07009 0.07841 Eigenvalues --- 0.08453 0.09124 0.09501 0.11772 0.12440 Eigenvalues --- 0.13506 0.14894 0.16002 0.16085 0.16121 Eigenvalues --- 0.17332 0.20717 0.27449 0.27546 0.28151 Eigenvalues --- 0.33447 0.37201 0.37212 0.37225 0.37235 Eigenvalues --- 0.37243 0.37276 0.37393 0.37603 0.37765 Eigenvalues --- 0.59114 0.642161000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73541878D-06. Quartic linear search produced a step of 0.04736. Iteration 1 RMS(Cart)= 0.00227366 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00001 0.00000 0.00002 0.00002 2.03107 R2 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R3 2.48754 0.00015 -0.00002 0.00023 0.00021 2.48774 R4 2.03282 -0.00004 0.00004 0.00001 0.00005 2.03287 R5 2.85318 0.00006 0.00006 0.00031 0.00037 2.85355 R6 7.57243 -0.00011 -0.00006 -0.00578 -0.00584 7.56659 R7 2.05064 0.00000 0.00000 -0.00005 -0.00006 2.05059 R8 2.04959 0.00002 0.00000 0.00002 0.00003 2.04962 R9 2.93986 -0.00011 -0.00005 -0.00059 -0.00065 2.93921 R10 2.05074 -0.00001 0.00001 -0.00001 0.00000 2.05074 R11 2.04959 0.00003 0.00000 0.00007 0.00006 2.04965 R12 2.85310 0.00005 0.00001 0.00006 0.00007 2.85317 R13 2.03275 0.00001 0.00000 0.00005 0.00005 2.03279 R14 2.48804 -0.00015 0.00002 -0.00025 -0.00023 2.48781 R15 2.03108 -0.00001 0.00002 0.00000 0.00002 2.03110 R16 2.02853 -0.00003 -0.00001 -0.00012 -0.00013 2.02840 A1 2.02960 -0.00002 0.00001 -0.00004 -0.00003 2.02957 A2 2.12659 0.00001 -0.00001 0.00001 0.00000 2.12659 A3 2.12700 0.00001 0.00000 0.00002 0.00002 2.12702 A4 2.08565 0.00002 0.00001 0.00016 0.00016 2.08582 A5 2.17098 0.00002 0.00001 -0.00001 0.00000 2.17099 A6 2.02652 -0.00003 -0.00002 -0.00016 -0.00018 2.02634 A7 1.66462 0.00004 0.00001 0.00116 0.00116 1.66578 A8 1.91840 -0.00002 -0.00002 -0.00054 -0.00056 1.91784 A9 1.91019 -0.00006 -0.00001 -0.00042 -0.00043 1.90977 A10 1.96174 0.00003 -0.00002 0.00007 0.00005 1.96179 A11 1.88404 0.00000 0.00000 0.00009 0.00009 1.88413 A12 1.89043 0.00000 0.00002 0.00021 0.00023 1.89066 A13 1.89729 0.00005 0.00003 0.00060 0.00063 1.89792 A14 1.88982 0.00001 0.00002 0.00021 0.00023 1.89005 A15 1.89787 0.00002 0.00007 0.00050 0.00057 1.89844 A16 1.96238 0.00002 -0.00002 -0.00007 -0.00009 1.96230 A17 1.88398 0.00001 -0.00003 0.00002 -0.00002 1.88397 A18 1.91817 -0.00005 -0.00001 -0.00086 -0.00087 1.91730 A19 1.90986 -0.00001 -0.00002 0.00021 0.00019 1.91004 A20 2.02562 -0.00003 -0.00008 -0.00033 -0.00041 2.02520 A21 2.17084 0.00003 0.00008 0.00026 0.00034 2.17117 A22 2.08671 0.00000 0.00001 0.00006 0.00007 2.08677 A23 0.52326 -0.00001 -0.00008 0.00069 0.00061 0.52387 A24 2.19981 0.00006 0.00011 0.00085 0.00096 2.20077 A25 1.90448 -0.00004 -0.00004 -0.00144 -0.00148 1.90300 A26 2.12599 0.00004 -0.00006 -0.00006 -0.00012 2.12587 A27 2.12738 -0.00002 0.00004 0.00015 0.00019 2.12757 A28 2.02981 -0.00002 0.00003 -0.00009 -0.00007 2.02974 D1 -3.13311 0.00002 -0.00005 0.00000 -0.00005 -3.13316 D2 0.01677 0.00005 -0.00015 0.00199 0.00185 0.01861 D3 0.00554 -0.00003 0.00006 -0.00103 -0.00097 0.00457 D4 -3.12777 0.00001 -0.00003 0.00096 0.00093 -3.12685 D5 -2.70469 0.00001 0.00033 0.00273 0.00306 -2.70163 D6 0.42929 -0.00003 0.00041 0.00091 0.00132 0.43061 D7 -2.28031 0.00001 -0.00017 -0.00162 -0.00179 -2.28210 D8 -0.21399 -0.00003 -0.00019 -0.00207 -0.00226 -0.21625 D9 1.89595 0.00001 -0.00017 -0.00156 -0.00173 1.89422 D10 0.86931 0.00005 -0.00026 0.00031 0.00005 0.86936 D11 2.93563 0.00001 -0.00028 -0.00014 -0.00043 2.93520 D12 -1.23762 0.00005 -0.00026 0.00037 0.00011 -1.23751 D13 0.90300 -0.00002 -0.00072 -0.00288 -0.00361 0.89939 D14 -0.71108 -0.00001 -0.00034 -0.00177 -0.00211 -0.71319 D15 3.01836 0.00001 -0.00053 -0.00039 -0.00091 3.01744 D16 -1.00685 0.00003 -0.00028 -0.00181 -0.00209 -1.00893 D17 -3.04966 0.00001 -0.00029 -0.00221 -0.00251 -3.05216 D18 1.11580 -0.00001 -0.00030 -0.00278 -0.00308 1.11272 D19 -3.12979 0.00004 -0.00026 -0.00132 -0.00158 -3.13137 D20 1.11058 0.00002 -0.00027 -0.00173 -0.00200 1.10859 D21 -1.00714 0.00000 -0.00027 -0.00230 -0.00257 -1.00971 D22 1.11049 0.00001 -0.00028 -0.00188 -0.00216 1.10833 D23 -0.93232 -0.00001 -0.00029 -0.00228 -0.00258 -0.93490 D24 -3.05005 -0.00003 -0.00030 -0.00285 -0.00315 -3.05319 D25 -1.22349 0.00005 0.00023 0.00206 0.00229 -1.22119 D26 1.91026 0.00003 0.00050 0.00108 0.00158 1.91183 D27 0.88293 0.00004 0.00023 0.00169 0.00193 0.88485 D28 -2.26652 0.00002 0.00050 0.00071 0.00121 -2.26531 D29 2.94884 0.00001 0.00017 0.00133 0.00150 2.95034 D30 -0.20060 -0.00001 0.00044 0.00034 0.00078 -0.19982 D31 -1.87031 -0.00002 -0.00046 -0.00124 -0.00170 -1.87201 D32 0.01600 0.00003 -0.00014 0.00061 0.00048 0.01648 D33 -3.12950 0.00004 -0.00020 0.00161 0.00141 -3.12809 D34 1.26318 -0.00004 -0.00019 -0.00226 -0.00244 1.26074 D35 -3.13370 0.00001 0.00014 -0.00040 -0.00027 -3.13396 D36 0.00399 0.00002 0.00007 0.00059 0.00066 0.00465 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006266 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-8.781630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.686665 -3.156961 0.735629 2 1 0 -3.913891 -3.281804 -0.307428 3 1 0 -4.440904 -3.478808 1.428288 4 6 0 -2.544982 -2.641887 1.140992 5 1 0 -2.353545 -2.541286 2.194779 6 6 0 -1.453701 -2.154587 0.218036 7 1 0 -0.499319 -2.571735 0.522397 8 1 0 -1.658801 -2.491386 -0.792352 9 6 0 -1.330367 -0.604131 0.212662 10 1 0 -2.288109 -0.187293 -0.081699 11 1 0 -0.596930 -0.314906 -0.532215 12 6 0 -0.923530 -0.053888 1.558512 13 1 0 -1.662062 -0.118688 2.337946 14 6 0 0.253134 0.475009 1.820962 15 1 0 1.014854 0.563962 1.067912 16 1 0 0.504323 0.843622 2.797271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074795 0.000000 3 H 1.073424 1.824627 0.000000 4 C 1.316457 2.093162 2.092246 0.000000 5 H 2.070117 3.040410 2.413198 1.075749 0.000000 6 C 2.501756 2.756677 3.484488 1.510035 2.206076 7 H 3.247634 3.584984 4.144817 2.138298 2.497187 8 H 2.624871 2.438308 3.694096 2.132085 3.067265 9 C 3.513200 3.756996 4.406467 2.547457 2.954361 10 H 3.382737 3.502873 4.212916 2.754268 3.275350 11 H 4.385335 4.455922 5.350699 3.465453 3.934330 12 C 4.235695 4.779480 4.911105 3.082396 2.938864 13 H 3.987172 4.698302 4.454195 2.928956 2.523415 14 C 5.467282 6.000649 6.149866 4.243449 4.004066 15 H 6.004994 6.401094 6.799938 4.791163 4.717891 16 H 6.149749 6.795507 6.709157 4.918363 4.470795 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084612 1.754827 0.000000 9 C 1.555363 2.158250 2.163251 0.000000 10 H 2.157852 3.041425 2.491968 1.085206 0.000000 11 H 2.163644 2.492992 2.435632 1.084630 1.754804 12 C 2.547723 2.755548 3.465340 1.509833 2.137794 13 H 2.946578 3.265828 3.927910 2.205110 2.500265 14 C 3.520999 3.396338 4.391402 2.501729 3.242943 15 H 3.769159 3.524614 4.465889 2.756076 3.577087 16 H 4.413113 4.224573 5.356004 3.484578 4.141127 11 12 13 14 15 11 H 0.000000 12 C 2.132120 0.000000 13 H 3.067708 1.075707 0.000000 14 C 2.623741 1.316492 2.070682 0.000000 15 H 2.435295 2.092788 3.040539 1.074809 0.000000 16 H 3.693294 2.092561 2.414590 1.073382 1.824701 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724144 -0.366107 -0.203361 2 1 0 3.157183 0.569329 -0.507700 3 1 0 3.335784 -1.238322 -0.335180 4 6 0 1.512587 -0.437382 0.306649 5 1 0 1.119045 -1.392774 0.605959 6 6 0 0.597642 0.748193 0.500281 7 1 0 0.198771 0.745629 1.509433 8 1 0 1.161744 1.664799 0.366091 9 6 0 -0.595681 0.745176 -0.497278 10 1 0 -0.196154 0.737207 -1.506231 11 1 0 -1.160395 1.662235 -0.368734 12 6 0 -1.509842 -0.439878 -0.298399 13 1 0 -1.108876 -1.397830 -0.578933 14 6 0 -2.728726 -0.364688 0.193352 15 1 0 -3.167431 0.574066 0.478825 16 1 0 -3.340416 -1.236228 0.329006 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9256319 1.6566535 1.5538299 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4662020087 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) = -231.691528223 A.U. after 8 cycles Convg = 0.9322D-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 0.000037113 -0.000007663 0.000002583 2 1 -0.000007306 -0.000000634 0.000004209 3 1 -0.000001069 -0.000012932 -0.000001097 4 6 -0.000054190 0.000006609 0.000029022 5 1 0.000057424 0.000114000 -0.000059405 6 6 -0.000039024 0.000013768 0.000033138 7 1 0.000027206 -0.000011539 -0.000008236 8 1 0.000011102 0.000009202 -0.000011877 9 6 -0.000016871 -0.000002450 0.000000025 10 1 -0.000015502 -0.000007722 -0.000011707 11 1 0.000006261 -0.000018700 -0.000003139 12 6 0.000038888 0.000026531 0.000039324 13 1 0.000023289 -0.000031444 0.000010391 14 6 -0.000058582 -0.000148802 -0.000095135 15 1 0.000020631 0.000054157 0.000047025 16 1 -0.000029369 0.000017621 0.000024879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148802 RMS 0.000040297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089393 RMS 0.000022040 Search for a local minimum. Step number 26 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 Trust test= 1.23D+00 RLast= 1.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00126 0.00165 0.00395 0.01342 0.01671 Eigenvalues --- 0.02179 0.02677 0.02997 0.03023 0.03494 Eigenvalues --- 0.04216 0.05085 0.05241 0.06919 0.07856 Eigenvalues --- 0.08453 0.09359 0.09988 0.11788 0.12099 Eigenvalues --- 0.14054 0.15028 0.16005 0.16076 0.16203 Eigenvalues --- 0.17595 0.20707 0.27007 0.27591 0.28251 Eigenvalues --- 0.33864 0.37199 0.37211 0.37234 0.37241 Eigenvalues --- 0.37260 0.37326 0.37404 0.37660 0.38116 Eigenvalues --- 0.59070 0.648491000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00625175D-06. Quartic linear search produced a step of 0.30093. Iteration 1 RMS(Cart)= 0.00216310 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000330 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 2.03107 0.00000 0.00001 -0.00001 0.00000 2.03107 R2 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R3 2.48774 -0.00002 0.00006 -0.00006 0.00000 2.48774 R4 2.03287 -0.00006 0.00002 -0.00002 -0.00001 2.03286 R5 2.85355 -0.00001 0.00011 0.00007 0.00019 2.85374 R6 7.56659 -0.00009 -0.00176 -0.00686 -0.00862 7.55797 R7 2.05059 0.00003 -0.00002 0.00007 0.00005 2.05063 R8 2.04962 0.00001 0.00001 0.00002 0.00003 2.04965 R9 2.93921 -0.00003 -0.00019 -0.00046 -0.00065 2.93856 R10 2.05074 0.00001 0.00000 0.00005 0.00005 2.05079 R11 2.04965 0.00000 0.00002 0.00003 0.00005 2.04971 R12 2.85317 0.00004 0.00002 0.00025 0.00027 2.85344 R13 2.03279 -0.00001 0.00001 0.00000 0.00001 2.03280 R14 2.48781 -0.00002 -0.00007 0.00006 -0.00001 2.48780 R15 2.03110 -0.00001 0.00001 -0.00001 0.00000 2.03109 R16 2.02840 0.00002 -0.00004 0.00005 0.00001 2.02841 A1 2.02957 -0.00001 -0.00001 -0.00001 -0.00001 2.02956 A2 2.12659 0.00001 0.00000 0.00000 0.00000 2.12659 A3 2.12702 0.00000 0.00001 0.00001 0.00002 2.12703 A4 2.08582 0.00001 0.00005 0.00016 0.00021 2.08603 A5 2.17099 0.00001 0.00000 0.00015 0.00015 2.17113 A6 2.02634 -0.00002 -0.00005 -0.00030 -0.00036 2.02598 A7 1.66578 0.00004 0.00035 0.00210 0.00245 1.66824 A8 1.91784 0.00002 -0.00017 -0.00012 -0.00028 1.91756 A9 1.90977 0.00000 -0.00013 -0.00009 -0.00022 1.90955 A10 1.96179 -0.00001 0.00001 0.00006 0.00008 1.96187 A11 1.88413 -0.00001 0.00003 -0.00003 0.00000 1.88413 A12 1.89066 -0.00001 0.00007 0.00000 0.00007 1.89073 A13 1.89792 0.00000 0.00019 0.00018 0.00037 1.89829 A14 1.89005 -0.00002 0.00007 0.00019 0.00025 1.89030 A15 1.89844 0.00000 0.00017 -0.00005 0.00012 1.89855 A16 1.96230 0.00000 -0.00003 -0.00001 -0.00004 1.96226 A17 1.88397 0.00000 0.00000 0.00002 0.00001 1.88398 A18 1.91730 0.00002 -0.00026 -0.00002 -0.00028 1.91702 A19 1.91004 0.00000 0.00006 -0.00012 -0.00006 1.90998 A20 2.02520 0.00000 -0.00012 -0.00017 -0.00030 2.02490 A21 2.17117 0.00002 0.00010 0.00023 0.00034 2.17151 A22 2.08677 -0.00002 0.00002 -0.00006 -0.00004 2.08674 A23 0.52387 -0.00002 0.00018 0.00076 0.00094 0.52481 A24 2.20077 0.00007 0.00029 0.00021 0.00050 2.20127 A25 1.90300 -0.00003 -0.00045 -0.00025 -0.00070 1.90230 A26 2.12587 0.00006 -0.00004 0.00015 0.00011 2.12597 A27 2.12757 -0.00004 0.00006 -0.00010 -0.00005 2.12753 A28 2.02974 -0.00002 -0.00002 -0.00004 -0.00006 2.02968 D1 -3.13316 0.00000 -0.00002 0.00001 0.00000 -3.13316 D2 0.01861 0.00000 0.00056 -0.00096 -0.00040 0.01821 D3 0.00457 -0.00001 -0.00029 0.00040 0.00011 0.00468 D4 -3.12685 -0.00001 0.00028 -0.00057 -0.00029 -3.12714 D5 -2.70163 -0.00001 0.00092 -0.00325 -0.00233 -2.70396 D6 0.43061 -0.00001 0.00040 -0.00236 -0.00196 0.42865 D7 -2.28210 0.00001 -0.00054 0.00421 0.00367 -2.27842 D8 -0.21625 0.00002 -0.00068 0.00405 0.00337 -0.21288 D9 1.89422 0.00002 -0.00052 0.00425 0.00373 1.89796 D10 0.86936 0.00001 0.00001 0.00327 0.00328 0.87264 D11 2.93520 0.00002 -0.00013 0.00311 0.00298 2.93818 D12 -1.23751 0.00002 0.00003 0.00331 0.00334 -1.23417 D13 0.89939 0.00001 -0.00109 0.00128 0.00019 0.89958 D14 -0.71319 0.00000 -0.00064 0.00083 0.00019 -0.71299 D15 3.01744 -0.00002 -0.00028 0.00102 0.00075 3.01819 D16 -1.00893 0.00000 -0.00063 -0.00122 -0.00185 -1.01079 D17 -3.05216 0.00001 -0.00075 -0.00132 -0.00207 -3.05423 D18 1.11272 0.00002 -0.00093 -0.00112 -0.00205 1.11068 D19 -3.13137 -0.00001 -0.00048 -0.00111 -0.00159 -3.13296 D20 1.10859 0.00000 -0.00060 -0.00121 -0.00181 1.10678 D21 -1.00971 0.00001 -0.00077 -0.00101 -0.00178 -1.01149 D22 1.10833 0.00000 -0.00065 -0.00117 -0.00182 1.10651 D23 -0.93490 0.00001 -0.00078 -0.00127 -0.00204 -0.93694 D24 -3.05319 0.00002 -0.00095 -0.00107 -0.00202 -3.05522 D25 -1.22119 0.00001 0.00069 -0.00150 -0.00081 -1.22201 D26 1.91183 0.00001 0.00047 -0.00140 -0.00092 1.91091 D27 0.88485 0.00000 0.00058 -0.00129 -0.00071 0.88415 D28 -2.26531 0.00000 0.00036 -0.00118 -0.00081 -2.26612 D29 2.95034 0.00002 0.00045 -0.00135 -0.00089 2.94945 D30 -0.19982 0.00002 0.00024 -0.00124 -0.00100 -0.20082 D31 -1.87201 -0.00002 -0.00051 0.00019 -0.00032 -1.87233 D32 0.01648 0.00001 0.00014 0.00044 0.00059 0.01707 D33 -3.12809 -0.00001 0.00042 -0.00036 0.00007 -3.12802 D34 1.26074 -0.00002 -0.00074 0.00030 -0.00043 1.26030 D35 -3.13396 0.00001 -0.00008 0.00055 0.00047 -3.13349 D36 0.00465 -0.00002 0.00020 -0.00025 -0.00005 0.00460 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007708 0.001800 NO RMS Displacement 0.002163 0.001200 NO Predicted change in Energy=-5.644535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685922 -3.158327 0.736889 2 1 0 -3.913217 -3.285732 -0.305841 3 1 0 -4.439461 -3.479963 1.430416 4 6 0 -2.545027 -2.640423 1.140859 5 1 0 -2.353268 -2.537207 2.194331 6 6 0 -1.454454 -2.153506 0.216705 7 1 0 -0.500093 -2.571497 0.520066 8 1 0 -1.660988 -2.490255 -0.793427 9 6 0 -1.330040 -0.603480 0.211622 10 1 0 -2.287211 -0.185656 -0.083287 11 1 0 -0.595750 -0.314561 -0.532574 12 6 0 -0.923909 -0.053685 1.558029 13 1 0 -1.663634 -0.117506 2.336421 14 6 0 0.253125 0.473493 1.822241 15 1 0 1.015978 0.561886 1.070273 16 1 0 0.503375 0.841654 2.798968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074793 0.000000 3 H 1.073429 1.824622 0.000000 4 C 1.316456 2.093158 2.092259 0.000000 5 H 2.070240 3.040492 2.413412 1.075745 0.000000 6 C 2.501940 2.756902 3.484659 1.510132 2.205924 7 H 3.246673 3.583528 4.143992 2.138198 2.497719 8 H 2.624604 2.437840 3.693902 2.132027 3.067271 9 C 3.514730 3.759660 4.407733 2.547315 2.952529 10 H 3.386127 3.507691 4.216151 2.755156 3.274401 11 H 4.387220 4.459244 5.352309 3.465501 3.932561 12 C 4.235775 4.780806 4.910679 3.081115 2.935273 13 H 3.986822 4.698918 4.453334 2.927684 2.520067 14 C 5.466644 6.001576 6.148472 4.241511 3.999507 15 H 6.004914 6.402720 6.799122 4.789627 4.713778 16 H 6.148352 6.795693 6.706783 4.915989 4.465725 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 H 1.084630 1.754862 0.000000 9 C 1.555019 2.158018 2.163231 0.000000 10 H 2.157757 3.041392 2.491511 1.085230 0.000000 11 H 2.163449 2.492181 2.436477 1.084658 1.754854 12 C 2.547524 2.756150 3.465473 1.509977 2.137740 13 H 2.946566 3.267269 3.927581 2.205046 2.499697 14 C 3.520611 3.396316 4.391964 2.502075 3.243274 15 H 3.768948 3.524101 4.467111 2.756658 3.577790 16 H 4.412728 4.224920 5.356434 3.484851 4.141272 11 12 13 14 15 11 H 0.000000 12 C 2.132221 0.000000 13 H 3.067628 1.075714 0.000000 14 C 2.624267 1.316486 2.070658 0.000000 15 H 2.436175 2.092844 3.040563 1.074809 0.000000 16 H 3.693790 2.092535 2.414511 1.073389 1.824669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724406 -0.366995 -0.201883 2 1 0 3.159287 0.568418 -0.503647 3 1 0 3.335244 -1.239750 -0.333896 4 6 0 1.511608 -0.437635 0.305255 5 1 0 1.116015 -1.392941 0.602112 6 6 0 0.597662 0.748754 0.499380 7 1 0 0.199600 0.746347 1.508880 8 1 0 1.162664 1.664795 0.364983 9 6 0 -0.596142 0.746627 -0.497070 10 1 0 -0.197614 0.740138 -1.506455 11 1 0 -1.161314 1.663196 -0.366824 12 6 0 -1.509634 -0.439294 -0.299196 13 1 0 -1.108400 -1.396400 -0.582248 14 6 0 -2.727851 -0.366010 0.194476 15 1 0 -3.167091 0.571827 0.482127 16 1 0 -3.338680 -1.238308 0.329191 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9184724 1.6572436 1.5539304 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4707921574 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) = -231.691529073 A.U. after 9 cycles Convg = 0.2157D-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 0.000039067 0.000015118 0.000005785 2 1 -0.000006558 0.000000224 0.000004488 3 1 0.000005121 -0.000014233 -0.000000861 4 6 -0.000000092 0.000011717 0.000006439 5 1 0.000026591 0.000090621 -0.000054705 6 6 -0.000108949 -0.000165149 0.000068500 7 1 0.000025675 -0.000002627 -0.000009614 8 1 0.000037217 0.000032840 -0.000014573 9 6 0.000034298 0.000195624 0.000029888 10 1 -0.000004453 -0.000023617 -0.000018667 11 1 -0.000013689 -0.000024822 0.000000267 12 6 -0.000000359 -0.000018448 0.000022971 13 1 0.000041600 -0.000025791 0.000019479 14 6 -0.000067837 -0.000109546 -0.000127296 15 1 0.000024448 0.000024836 0.000045091 16 1 -0.000032079 0.000013252 0.000022808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195624 RMS 0.000054949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092620 RMS 0.000024945 Search for a local minimum. Step number 27 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 Trust test= 1.51D+00 RLast= 1.42D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00158 0.00284 0.01223 0.01534 Eigenvalues --- 0.02037 0.02705 0.02969 0.03033 0.03454 Eigenvalues --- 0.04220 0.05115 0.05245 0.06902 0.07852 Eigenvalues --- 0.08346 0.09337 0.10486 0.11604 0.12162 Eigenvalues --- 0.14047 0.15351 0.16007 0.16060 0.16413 Eigenvalues --- 0.18011 0.20844 0.27564 0.28140 0.31039 Eigenvalues --- 0.35106 0.37186 0.37224 0.37234 0.37241 Eigenvalues --- 0.37277 0.37396 0.37424 0.37737 0.38678 Eigenvalues --- 0.59107 0.657121000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.36300109D-07. Quartic linear search produced a step of 1.01894. Iteration 1 RMS(Cart)= 0.00350806 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 0.00000 0.00000 -0.00001 -0.00001 2.03105 R2 2.02849 0.00000 0.00001 0.00000 0.00001 2.02849 R3 2.48774 -0.00004 0.00000 -0.00003 -0.00003 2.48771 R4 2.03286 -0.00005 -0.00001 -0.00002 -0.00003 2.03284 R5 2.85374 -0.00005 0.00019 -0.00017 0.00002 2.85375 R6 7.55797 -0.00007 -0.00878 -0.00346 -0.01224 7.54573 R7 2.05063 0.00002 0.00005 0.00004 0.00009 2.05073 R8 2.04965 0.00000 0.00003 0.00000 0.00003 2.04969 R9 2.93856 0.00009 -0.00066 0.00035 -0.00031 2.93825 R10 2.05079 0.00000 0.00005 -0.00003 0.00002 2.05081 R11 2.04971 -0.00002 0.00005 -0.00005 0.00001 2.04971 R12 2.85344 -0.00003 0.00028 -0.00017 0.00010 2.85354 R13 2.03280 -0.00001 0.00001 -0.00003 -0.00002 2.03278 R14 2.48780 -0.00004 -0.00001 -0.00008 -0.00010 2.48770 R15 2.03109 -0.00001 0.00000 -0.00001 -0.00001 2.03108 R16 2.02841 0.00002 0.00001 0.00002 0.00003 2.02844 A1 2.02956 -0.00001 -0.00001 -0.00001 -0.00003 2.02953 A2 2.12659 0.00001 0.00000 0.00004 0.00004 2.12662 A3 2.12703 0.00000 0.00002 -0.00003 -0.00001 2.12703 A4 2.08603 0.00000 0.00022 -0.00003 0.00019 2.08622 A5 2.17113 0.00001 0.00015 0.00007 0.00022 2.17135 A6 2.02598 -0.00001 -0.00036 -0.00004 -0.00041 2.02558 A7 1.66824 0.00002 0.00250 0.00117 0.00367 1.67190 A8 1.91756 0.00002 -0.00029 -0.00007 -0.00037 1.91719 A9 1.90955 0.00003 -0.00022 0.00032 0.00011 1.90966 A10 1.96187 -0.00001 0.00008 0.00011 0.00018 1.96205 A11 1.88413 -0.00001 0.00000 -0.00010 -0.00010 1.88403 A12 1.89073 -0.00001 0.00007 -0.00016 -0.00008 1.89065 A13 1.89829 -0.00002 0.00037 -0.00011 0.00026 1.89854 A14 1.89030 -0.00002 0.00026 0.00002 0.00028 1.89058 A15 1.89855 0.00000 0.00012 -0.00002 0.00010 1.89866 A16 1.96226 -0.00002 -0.00004 -0.00026 -0.00030 1.96197 A17 1.88398 0.00000 0.00001 -0.00003 -0.00002 1.88396 A18 1.91702 0.00004 -0.00028 0.00025 -0.00003 1.91699 A19 1.90998 0.00001 -0.00007 0.00004 -0.00003 1.90995 A20 2.02490 0.00003 -0.00031 0.00028 -0.00003 2.02487 A21 2.17151 -0.00001 0.00034 -0.00023 0.00012 2.17163 A22 2.08674 -0.00002 -0.00004 -0.00005 -0.00009 2.08665 A23 0.52481 -0.00001 0.00096 0.00008 0.00104 0.52585 A24 2.20127 0.00005 0.00051 0.00016 0.00068 2.20195 A25 1.90230 -0.00003 -0.00071 -0.00036 -0.00107 1.90124 A26 2.12597 0.00006 0.00011 0.00031 0.00042 2.12639 A27 2.12753 -0.00005 -0.00005 -0.00025 -0.00029 2.12723 A28 2.02968 -0.00001 -0.00007 -0.00006 -0.00012 2.02955 D1 -3.13316 0.00000 0.00000 -0.00030 -0.00030 -3.13346 D2 0.01821 0.00000 -0.00041 0.00014 -0.00027 0.01794 D3 0.00468 -0.00001 0.00011 -0.00073 -0.00062 0.00406 D4 -3.12714 -0.00001 -0.00029 -0.00030 -0.00059 -3.12773 D5 -2.70396 0.00000 -0.00238 -0.00227 -0.00466 -2.70862 D6 0.42865 0.00000 -0.00200 -0.00267 -0.00468 0.42397 D7 -2.27842 0.00000 0.00374 0.00241 0.00615 -2.27227 D8 -0.21288 0.00002 0.00343 0.00244 0.00587 -0.20701 D9 1.89796 0.00001 0.00380 0.00259 0.00639 1.90435 D10 0.87264 0.00000 0.00334 0.00284 0.00618 0.87882 D11 2.93818 0.00002 0.00304 0.00286 0.00590 2.94408 D12 -1.23417 0.00001 0.00341 0.00301 0.00642 -1.22775 D13 0.89958 0.00003 0.00020 0.00271 0.00291 0.90249 D14 -0.71299 0.00000 0.00020 0.00230 0.00250 -0.71050 D15 3.01819 0.00000 0.00076 0.00279 0.00355 3.02174 D16 -1.01079 0.00000 -0.00189 0.00000 -0.00188 -1.01267 D17 -3.05423 0.00001 -0.00211 0.00003 -0.00208 -3.05631 D18 1.11068 0.00002 -0.00209 0.00017 -0.00192 1.10876 D19 -3.13296 -0.00001 -0.00162 0.00014 -0.00148 -3.13444 D20 1.10678 0.00000 -0.00184 0.00017 -0.00168 1.10510 D21 -1.01149 0.00001 -0.00182 0.00030 -0.00152 -1.01301 D22 1.10651 0.00001 -0.00186 0.00041 -0.00145 1.10505 D23 -0.93694 0.00002 -0.00208 0.00044 -0.00165 -0.93859 D24 -3.05522 0.00003 -0.00206 0.00057 -0.00149 -3.05671 D25 -1.22201 0.00002 -0.00083 -0.00074 -0.00157 -1.22358 D26 1.91091 0.00001 -0.00094 -0.00113 -0.00207 1.90884 D27 0.88415 0.00000 -0.00072 -0.00072 -0.00144 0.88271 D28 -2.26612 0.00000 -0.00083 -0.00110 -0.00193 -2.26805 D29 2.94945 0.00002 -0.00091 -0.00058 -0.00149 2.94796 D30 -0.20082 0.00002 -0.00102 -0.00096 -0.00198 -0.20281 D31 -1.87233 -0.00001 -0.00033 0.00022 -0.00011 -1.87243 D32 0.01707 -0.00001 0.00060 0.00006 0.00066 0.01772 D33 -3.12802 -0.00002 0.00007 0.00046 0.00053 -3.12750 D34 1.26030 -0.00001 -0.00044 -0.00017 -0.00061 1.25969 D35 -3.13349 -0.00001 0.00048 -0.00033 0.00015 -3.13334 D36 0.00460 -0.00002 -0.00005 0.00007 0.00002 0.00462 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014872 0.001800 NO RMS Displacement 0.003508 0.001200 NO Predicted change in Energy=-6.114988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684697 -3.161224 0.738158 2 1 0 -3.911057 -3.293602 -0.304149 3 1 0 -4.437447 -3.482728 1.432607 4 6 0 -2.545701 -2.638027 1.140614 5 1 0 -2.354777 -2.529589 2.193699 6 6 0 -1.455872 -2.151578 0.215321 7 1 0 -0.501566 -2.570458 0.517798 8 1 0 -1.663537 -2.488145 -0.794658 9 6 0 -1.330055 -0.601831 0.210538 10 1 0 -2.286548 -0.182808 -0.084904 11 1 0 -0.594894 -0.313378 -0.532985 12 6 0 -0.924313 -0.052989 1.557512 13 1 0 -1.665195 -0.115055 2.334929 14 6 0 0.253732 0.470897 1.823505 15 1 0 1.018066 0.557813 1.072878 16 1 0 0.503368 0.837936 2.800827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073432 1.824604 0.000000 4 C 1.316441 2.093159 2.092244 0.000000 5 H 2.070326 3.040554 2.413556 1.075732 0.000000 6 C 2.502080 2.757172 3.484758 1.510141 2.205653 7 H 3.244978 3.580944 4.142496 2.137978 2.498941 8 H 2.624432 2.437355 3.693843 2.132124 3.067541 9 C 3.517558 3.764586 4.410092 2.547338 2.949447 10 H 3.391639 3.516268 4.221218 2.756294 3.271707 11 H 4.390093 4.464419 5.354769 3.465628 3.929833 12 C 4.237002 4.784140 4.911296 3.079793 2.929933 13 H 3.988385 4.702318 4.454300 2.926956 2.515043 14 C 5.466398 6.003651 6.147448 4.238935 3.993029 15 H 6.004936 6.405143 6.798383 4.787318 4.707904 16 H 6.147176 6.796884 6.704612 4.912784 4.458455 6 7 8 9 10 6 C 0.000000 7 H 1.085197 0.000000 8 H 1.084647 1.754848 0.000000 9 C 1.554854 2.157845 2.163288 0.000000 10 H 2.157827 3.041428 2.491280 1.085240 0.000000 11 H 2.163383 2.491439 2.437229 1.084662 1.754855 12 C 2.547177 2.756334 3.465421 1.510030 2.137771 13 H 2.946860 3.268793 3.927579 2.205064 2.499252 14 C 3.519429 3.394877 4.391655 2.502156 3.243821 15 H 3.767835 3.521858 4.467276 2.757186 3.579029 16 H 4.411424 4.223656 5.355913 3.484819 4.141617 11 12 13 14 15 11 H 0.000000 12 C 2.132251 0.000000 13 H 3.067541 1.075703 0.000000 14 C 2.624556 1.316434 2.070550 0.000000 15 H 2.437090 2.093033 3.040628 1.074803 0.000000 16 H 3.694050 2.092332 2.414108 1.073403 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725458 -0.367485 -0.199160 2 1 0 3.163189 0.568406 -0.495246 3 1 0 3.335509 -1.240683 -0.331899 4 6 0 1.510420 -0.438175 0.302541 5 1 0 1.111723 -1.393963 0.593590 6 6 0 0.597508 0.748785 0.498101 7 1 0 0.200279 0.745633 1.507978 8 1 0 1.163106 1.664564 0.364292 9 6 0 -0.597093 0.748348 -0.497137 10 1 0 -0.199780 0.744132 -1.507023 11 1 0 -1.162648 1.664325 -0.364374 12 6 0 -1.509734 -0.438521 -0.300615 13 1 0 -1.108791 -1.394623 -0.587409 14 6 0 -2.726598 -0.367354 0.196551 15 1 0 -3.166032 0.569207 0.488022 16 1 0 -3.336312 -1.240585 0.330383 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9150101 1.6576725 1.5538584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4758802451 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) = -231.691529857 A.U. after 9 cycles Convg = 0.3459D-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 0.000039139 -0.000009742 0.000006348 2 1 -0.000004816 0.000006124 0.000003253 3 1 0.000001031 0.000000894 0.000000265 4 6 0.000011168 0.000075355 -0.000027095 5 1 0.000013204 0.000033763 -0.000044579 6 6 -0.000101684 -0.000266422 0.000065550 7 1 0.000021804 0.000015949 -0.000009407 8 1 0.000034389 0.000034848 -0.000003843 9 6 0.000030378 0.000281016 0.000057163 10 1 -0.000002954 -0.000036460 -0.000018272 11 1 -0.000021874 -0.000035571 -0.000002915 12 6 -0.000028098 -0.000059126 -0.000025265 13 1 0.000042426 -0.000014522 0.000021971 14 6 -0.000019552 -0.000048329 -0.000060787 15 1 0.000005901 -0.000003027 0.000024260 16 1 -0.000020460 0.000025251 0.000013353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281016 RMS 0.000064985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139891 RMS 0.000026386 Search for a local minimum. Step number 28 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 Trust test= 1.28D+00 RLast= 2.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00147 0.00288 0.01166 0.01488 Eigenvalues --- 0.02010 0.02710 0.02968 0.03035 0.03441 Eigenvalues --- 0.04250 0.05132 0.05243 0.06908 0.07859 Eigenvalues --- 0.08313 0.09351 0.10728 0.11441 0.12103 Eigenvalues --- 0.13802 0.15193 0.16011 0.16049 0.16270 Eigenvalues --- 0.18147 0.20812 0.27598 0.28151 0.31942 Eigenvalues --- 0.34779 0.37182 0.37226 0.37234 0.37241 Eigenvalues --- 0.37275 0.37376 0.37464 0.37825 0.38206 Eigenvalues --- 0.59039 0.657281000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.06015128D-07. Quartic linear search produced a step of 0.39594. Iteration 1 RMS(Cart)= 0.00191315 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00001 2.02850 R3 2.48771 -0.00003 -0.00001 0.00000 -0.00001 2.48771 R4 2.03284 -0.00004 -0.00001 -0.00007 -0.00008 2.03276 R5 2.85375 -0.00008 0.00001 -0.00027 -0.00027 2.85349 R6 7.54573 -0.00004 -0.00485 0.00038 -0.00447 7.54126 R7 2.05073 0.00001 0.00004 0.00001 0.00005 2.05077 R8 2.04969 -0.00001 0.00001 -0.00002 -0.00001 2.04968 R9 2.93825 0.00014 -0.00012 0.00037 0.00024 2.93849 R10 2.05081 -0.00001 0.00001 -0.00002 -0.00002 2.05079 R11 2.04971 -0.00002 0.00000 -0.00003 -0.00002 2.04969 R12 2.85354 -0.00005 0.00004 -0.00009 -0.00005 2.85349 R13 2.03278 -0.00001 -0.00001 -0.00001 -0.00002 2.03276 R14 2.48770 -0.00001 -0.00004 0.00001 -0.00003 2.48767 R15 2.03108 -0.00001 0.00000 -0.00004 -0.00004 2.03104 R16 2.02844 0.00002 0.00001 0.00004 0.00005 2.02849 A1 2.02953 0.00000 -0.00001 -0.00001 -0.00002 2.02951 A2 2.12662 0.00000 0.00001 0.00002 0.00003 2.12665 A3 2.12703 0.00000 0.00000 -0.00001 -0.00001 2.12702 A4 2.08622 0.00000 0.00007 0.00003 0.00010 2.08632 A5 2.17135 0.00000 0.00009 0.00009 0.00018 2.17154 A6 2.02558 0.00000 -0.00016 -0.00012 -0.00028 2.02529 A7 1.67190 0.00001 0.00145 0.00027 0.00172 1.67362 A8 1.91719 0.00003 -0.00014 0.00020 0.00006 1.91725 A9 1.90966 0.00003 0.00004 0.00015 0.00019 1.90985 A10 1.96205 -0.00003 0.00007 -0.00017 -0.00010 1.96195 A11 1.88403 -0.00001 -0.00004 0.00004 0.00000 1.88403 A12 1.89065 -0.00001 -0.00003 -0.00016 -0.00019 1.89046 A13 1.89854 -0.00002 0.00010 -0.00006 0.00004 1.89858 A14 1.89058 -0.00003 0.00011 -0.00018 -0.00006 1.89051 A15 1.89866 -0.00001 0.00004 -0.00020 -0.00016 1.89849 A16 1.96197 -0.00002 -0.00012 -0.00003 -0.00015 1.96182 A17 1.88396 0.00000 -0.00001 0.00006 0.00005 1.88402 A18 1.91699 0.00004 -0.00001 0.00022 0.00021 1.91720 A19 1.90995 0.00001 -0.00001 0.00013 0.00012 1.91007 A20 2.02487 0.00004 -0.00001 0.00018 0.00016 2.02503 A21 2.17163 -0.00001 0.00005 -0.00003 0.00002 2.17165 A22 2.08665 -0.00003 -0.00004 -0.00015 -0.00019 2.08646 A23 0.52585 -0.00001 0.00041 -0.00050 -0.00009 0.52576 A24 2.20195 0.00002 0.00027 0.00025 0.00052 2.20247 A25 1.90124 -0.00001 -0.00042 0.00016 -0.00026 1.90098 A26 2.12639 0.00003 0.00017 0.00012 0.00029 2.12668 A27 2.12723 -0.00003 -0.00012 -0.00010 -0.00021 2.12702 A28 2.02955 0.00000 -0.00005 -0.00003 -0.00008 2.02948 D1 -3.13346 0.00000 -0.00012 0.00008 -0.00004 -3.13350 D2 0.01794 -0.00001 -0.00011 -0.00017 -0.00027 0.01767 D3 0.00406 0.00001 -0.00025 0.00030 0.00005 0.00411 D4 -3.12773 -0.00001 -0.00023 0.00005 -0.00018 -3.12791 D5 -2.70862 0.00001 -0.00184 -0.00128 -0.00313 -2.71174 D6 0.42397 0.00002 -0.00185 -0.00105 -0.00291 0.42106 D7 -2.27227 -0.00001 0.00244 0.00108 0.00352 -2.26876 D8 -0.20701 0.00003 0.00232 0.00134 0.00366 -0.20335 D9 1.90435 0.00001 0.00253 0.00125 0.00378 1.90813 D10 0.87882 -0.00002 0.00245 0.00084 0.00329 0.88210 D11 2.94408 0.00002 0.00233 0.00110 0.00344 2.94752 D12 -1.22775 0.00000 0.00254 0.00102 0.00356 -1.22419 D13 0.90249 0.00003 0.00115 0.00157 0.00272 0.90521 D14 -0.71050 0.00001 0.00099 0.00206 0.00305 -0.70745 D15 3.02174 0.00000 0.00141 0.00140 0.00281 3.02455 D16 -1.01267 0.00000 -0.00075 0.00087 0.00012 -1.01255 D17 -3.05631 0.00002 -0.00082 0.00101 0.00018 -3.05613 D18 1.10876 0.00002 -0.00076 0.00101 0.00024 1.10900 D19 -3.13444 -0.00002 -0.00059 0.00083 0.00025 -3.13419 D20 1.10510 0.00000 -0.00066 0.00097 0.00031 1.10541 D21 -1.01301 0.00001 -0.00060 0.00097 0.00037 -1.01265 D22 1.10505 0.00000 -0.00058 0.00091 0.00033 1.10538 D23 -0.93859 0.00003 -0.00065 0.00104 0.00039 -0.93820 D24 -3.05671 0.00003 -0.00059 0.00104 0.00045 -3.05625 D25 -1.22358 0.00001 -0.00062 -0.00003 -0.00065 -1.22423 D26 1.90884 0.00001 -0.00082 -0.00029 -0.00110 1.90774 D27 0.88271 -0.00001 -0.00057 -0.00012 -0.00069 0.88202 D28 -2.26805 -0.00001 -0.00076 -0.00038 -0.00114 -2.26919 D29 2.94796 0.00002 -0.00059 0.00016 -0.00043 2.94753 D30 -0.20281 0.00003 -0.00078 -0.00009 -0.00088 -0.20369 D31 -1.87243 -0.00001 -0.00004 -0.00008 -0.00012 -1.87255 D32 0.01772 -0.00002 0.00026 0.00018 0.00044 0.01816 D33 -3.12750 -0.00003 0.00021 -0.00003 0.00018 -3.12732 D34 1.25969 -0.00001 -0.00024 -0.00034 -0.00058 1.25911 D35 -3.13334 -0.00002 0.00006 -0.00008 -0.00002 -3.13336 D36 0.00462 -0.00002 0.00001 -0.00029 -0.00029 0.00434 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009475 0.001800 NO RMS Displacement 0.001912 0.001200 NO Predicted change in Energy=-2.222228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684183 -3.163160 0.738139 2 1 0 -3.909347 -3.298616 -0.304026 3 1 0 -4.436960 -3.484344 1.432711 4 6 0 -2.546605 -2.636685 1.140319 5 1 0 -2.356793 -2.525149 2.193238 6 6 0 -1.456705 -2.150669 0.215112 7 1 0 -0.502469 -2.569718 0.517664 8 1 0 -1.664295 -2.487098 -0.794924 9 6 0 -1.330365 -0.600833 0.210519 10 1 0 -2.286781 -0.181522 -0.084734 11 1 0 -0.595244 -0.312694 -0.533146 12 6 0 -0.924088 -0.052535 1.557522 13 1 0 -1.664898 -0.113905 2.335048 14 6 0 0.254602 0.469758 1.823708 15 1 0 1.019214 0.556135 1.073333 16 1 0 0.504421 0.836268 2.801209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074782 0.000000 3 H 1.073435 1.824590 0.000000 4 C 1.316438 2.093169 2.092238 0.000000 5 H 2.070347 3.040561 2.413618 1.075689 0.000000 6 C 2.502070 2.757307 3.484703 1.510001 2.205306 7 H 3.244085 3.579565 4.141747 2.137914 2.499610 8 H 2.624365 2.437171 3.693851 2.132139 3.067591 9 C 3.519142 3.767485 4.411272 2.547246 2.947494 10 H 3.394115 3.520949 4.223096 2.756100 3.269043 11 H 4.391226 4.466711 5.355627 3.465433 3.928254 12 C 4.238573 4.786876 4.912551 3.079684 2.927558 13 H 3.990688 4.705810 4.456276 2.927320 2.512553 14 C 5.467228 6.005528 6.148053 4.238368 3.990664 15 H 6.005618 6.406788 6.798856 4.786820 4.705945 16 H 6.147853 6.798611 6.705052 4.912099 4.455928 6 7 8 9 10 6 C 0.000000 7 H 1.085222 0.000000 8 H 1.084644 1.754865 0.000000 9 C 1.554984 2.157837 2.163428 0.000000 10 H 2.157886 3.041403 2.491493 1.085231 0.000000 11 H 2.163367 2.491379 2.437094 1.084649 1.754872 12 C 2.547138 2.755953 3.465401 1.510003 2.137891 13 H 2.947181 3.268814 3.927948 2.205138 2.499331 14 C 3.518919 3.393718 4.391173 2.502132 3.244217 15 H 3.767426 3.520688 4.466863 2.757452 3.579784 16 H 4.410862 4.222458 5.355396 3.484735 4.141905 11 12 13 14 15 11 H 0.000000 12 C 2.132303 0.000000 13 H 3.067607 1.075692 0.000000 14 C 2.624734 1.316417 2.070413 0.000000 15 H 2.437645 2.093165 3.040614 1.074781 0.000000 16 H 3.694226 2.092216 2.413728 1.073428 1.824567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726515 -0.367198 -0.197514 2 1 0 3.165659 0.569194 -0.489882 3 1 0 3.336320 -1.240443 -0.331092 4 6 0 1.510105 -0.438468 0.300759 5 1 0 1.109930 -1.394707 0.588116 6 6 0 0.597456 0.748314 0.497535 7 1 0 0.200330 0.744324 1.507476 8 1 0 1.162942 1.664255 0.364386 9 6 0 -0.597543 0.748620 -0.497428 10 1 0 -0.200472 0.744988 -1.507402 11 1 0 -1.162807 1.664642 -0.363844 12 6 0 -1.510197 -0.438236 -0.301095 13 1 0 -1.109828 -1.394233 -0.588999 14 6 0 -2.726413 -0.367374 0.197655 15 1 0 -3.165686 0.568830 0.490429 16 1 0 -3.335930 -1.240796 0.331332 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9205716 1.6573486 1.5534861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4739579576 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) = -231.691530162 A.U. after 9 cycles Convg = 0.2084D-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 0.000029555 0.000003220 0.000010683 2 1 -0.000001294 0.000006661 0.000000527 3 1 0.000003943 0.000000730 0.000000762 4 6 -0.000002070 0.000037997 -0.000025922 5 1 -0.000002411 0.000015927 -0.000007855 6 6 -0.000050040 -0.000185922 0.000036168 7 1 0.000008722 0.000011613 -0.000005270 8 1 0.000027062 0.000029354 -0.000001661 9 6 0.000012216 0.000201397 0.000031631 10 1 -0.000000282 -0.000020715 -0.000012891 11 1 -0.000016618 -0.000016389 0.000001642 12 6 -0.000011535 -0.000079856 -0.000034401 13 1 0.000023477 -0.000008211 0.000011355 14 6 -0.000011888 0.000004526 -0.000005350 15 1 0.000001835 -0.000018485 0.000000899 16 1 -0.000010672 0.000018154 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201397 RMS 0.000044719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096943 RMS 0.000017797 Search for a local minimum. Step number 29 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 Trust test= 1.37D+00 RLast= 1.22D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00135 0.00286 0.01109 0.01513 Eigenvalues --- 0.02027 0.02728 0.02877 0.03042 0.03430 Eigenvalues --- 0.04261 0.05124 0.05248 0.06838 0.07826 Eigenvalues --- 0.08553 0.09166 0.09926 0.11670 0.12336 Eigenvalues --- 0.13281 0.15006 0.16012 0.16032 0.16131 Eigenvalues --- 0.17504 0.20695 0.27491 0.28205 0.28676 Eigenvalues --- 0.33275 0.37195 0.37218 0.37235 0.37238 Eigenvalues --- 0.37249 0.37312 0.37477 0.37625 0.37997 Eigenvalues --- 0.59334 0.652591000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35727184D-07. Quartic linear search produced a step of 0.59977. Iteration 1 RMS(Cart)= 0.00103723 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 -0.00001 0.00000 -0.00001 2.03103 R2 2.02850 0.00000 0.00000 0.00000 0.00000 2.02850 R3 2.48771 -0.00004 0.00000 -0.00003 -0.00004 2.48767 R4 2.03276 -0.00001 -0.00005 0.00000 -0.00005 2.03271 R5 2.85349 -0.00004 -0.00016 -0.00004 -0.00020 2.85328 R6 7.54126 -0.00002 -0.00268 0.00215 -0.00053 7.54073 R7 2.05077 0.00000 0.00003 -0.00001 0.00002 2.05079 R8 2.04968 -0.00001 0.00000 -0.00003 -0.00003 2.04965 R9 2.93849 0.00010 0.00015 0.00024 0.00039 2.93888 R10 2.05079 0.00000 -0.00001 -0.00001 -0.00002 2.05077 R11 2.04969 -0.00002 -0.00001 -0.00002 -0.00004 2.04965 R12 2.85349 -0.00005 -0.00003 -0.00016 -0.00019 2.85330 R13 2.03276 -0.00001 -0.00001 0.00000 -0.00001 2.03275 R14 2.48767 0.00000 -0.00002 0.00000 -0.00002 2.48765 R15 2.03104 0.00000 -0.00002 0.00000 -0.00002 2.03102 R16 2.02849 0.00000 0.00003 0.00000 0.00003 2.02851 A1 2.02951 0.00000 -0.00001 0.00002 0.00001 2.02951 A2 2.12665 0.00000 0.00002 -0.00001 0.00001 2.12666 A3 2.12702 0.00000 -0.00001 -0.00001 -0.00001 2.12700 A4 2.08632 -0.00001 0.00006 -0.00006 0.00000 2.08632 A5 2.17154 0.00000 0.00011 -0.00002 0.00009 2.17163 A6 2.02529 0.00001 -0.00017 0.00008 -0.00009 2.02521 A7 1.67362 0.00000 0.00103 -0.00040 0.00063 1.67426 A8 1.91725 0.00002 0.00003 0.00012 0.00015 1.91740 A9 1.90985 0.00003 0.00012 0.00017 0.00028 1.91014 A10 1.96195 -0.00002 -0.00006 -0.00011 -0.00017 1.96178 A11 1.88403 0.00000 0.00000 0.00001 0.00001 1.88403 A12 1.89046 0.00000 -0.00011 -0.00002 -0.00013 1.89033 A13 1.89858 -0.00002 0.00002 -0.00017 -0.00015 1.89844 A14 1.89051 -0.00001 -0.00004 -0.00006 -0.00010 1.89041 A15 1.89849 0.00000 -0.00010 -0.00001 -0.00011 1.89838 A16 1.96182 -0.00002 -0.00009 -0.00011 -0.00020 1.96162 A17 1.88402 0.00000 0.00003 0.00003 0.00006 1.88408 A18 1.91720 0.00003 0.00012 0.00013 0.00026 1.91746 A19 1.91007 0.00001 0.00007 0.00003 0.00010 1.91017 A20 2.02503 0.00002 0.00010 0.00007 0.00017 2.02520 A21 2.17165 -0.00001 0.00001 -0.00003 -0.00002 2.17164 A22 2.08646 -0.00001 -0.00011 -0.00003 -0.00015 2.08631 A23 0.52576 -0.00001 -0.00006 -0.00083 -0.00089 0.52487 A24 2.20247 0.00000 0.00031 0.00027 0.00058 2.20305 A25 1.90098 0.00000 -0.00016 0.00012 -0.00004 1.90094 A26 2.12668 0.00000 0.00017 -0.00004 0.00014 2.12682 A27 2.12702 -0.00001 -0.00013 0.00000 -0.00013 2.12689 A28 2.02948 0.00000 -0.00005 0.00004 -0.00001 2.02947 D1 -3.13350 0.00000 -0.00003 -0.00010 -0.00013 -3.13363 D2 0.01767 -0.00001 -0.00016 0.00013 -0.00004 0.01763 D3 0.00411 0.00000 0.00003 -0.00021 -0.00018 0.00393 D4 -3.12791 0.00000 -0.00011 0.00002 -0.00009 -3.12800 D5 -2.71174 0.00001 -0.00187 0.00044 -0.00143 -2.71317 D6 0.42106 0.00002 -0.00175 0.00023 -0.00151 0.41955 D7 -2.26876 -0.00001 0.00211 -0.00048 0.00163 -2.26713 D8 -0.20335 0.00002 0.00220 -0.00030 0.00189 -0.20145 D9 1.90813 0.00000 0.00227 -0.00047 0.00180 1.90993 D10 0.88210 -0.00001 0.00197 -0.00026 0.00171 0.88382 D11 2.94752 0.00001 0.00206 -0.00008 0.00198 2.94950 D12 -1.22419 -0.00001 0.00213 -0.00025 0.00188 -1.22231 D13 0.90521 0.00002 0.00163 -0.00007 0.00157 0.90678 D14 -0.70745 0.00001 0.00183 0.00102 0.00285 -0.70460 D15 3.02455 0.00000 0.00168 0.00026 0.00194 3.02649 D16 -1.01255 0.00000 0.00007 0.00055 0.00062 -1.01193 D17 -3.05613 0.00001 0.00011 0.00055 0.00066 -3.05547 D18 1.10900 0.00001 0.00015 0.00060 0.00074 1.10974 D19 -3.13419 -0.00001 0.00015 0.00048 0.00063 -3.13357 D20 1.10541 0.00000 0.00018 0.00048 0.00067 1.10608 D21 -1.01265 0.00000 0.00022 0.00053 0.00075 -1.01190 D22 1.10538 0.00000 0.00020 0.00057 0.00077 1.10615 D23 -0.93820 0.00002 0.00023 0.00058 0.00081 -0.93739 D24 -3.05625 0.00002 0.00027 0.00062 0.00089 -3.05536 D25 -1.22423 0.00000 -0.00039 0.00087 0.00048 -1.22375 D26 1.90774 0.00001 -0.00066 0.00107 0.00041 1.90815 D27 0.88202 -0.00001 -0.00041 0.00081 0.00039 0.88241 D28 -2.26919 0.00000 -0.00068 0.00101 0.00032 -2.26887 D29 2.94753 0.00001 -0.00026 0.00094 0.00068 2.94821 D30 -0.20369 0.00002 -0.00053 0.00114 0.00061 -0.20307 D31 -1.87255 -0.00002 -0.00007 -0.00100 -0.00107 -1.87362 D32 0.01816 -0.00002 0.00026 -0.00047 -0.00021 0.01796 D33 -3.12732 -0.00002 0.00011 -0.00028 -0.00017 -3.12749 D34 1.25911 -0.00001 -0.00035 -0.00080 -0.00115 1.25796 D35 -3.13336 -0.00002 -0.00001 -0.00027 -0.00028 -3.13364 D36 0.00434 -0.00001 -0.00017 -0.00007 -0.00024 0.00410 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004719 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-1.181283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684150 -3.164046 0.737770 2 1 0 -3.908382 -3.301113 -0.304381 3 1 0 -4.437180 -3.484950 1.432197 4 6 0 -2.547348 -2.636083 1.140127 5 1 0 -2.358519 -2.522849 2.193014 6 6 0 -1.457101 -2.150461 0.215297 7 1 0 -0.502966 -2.569546 0.518157 8 1 0 -1.664260 -2.486668 -0.794886 9 6 0 -1.330506 -0.600440 0.210818 10 1 0 -2.286979 -0.181058 -0.084119 11 1 0 -0.595587 -0.312461 -0.533081 12 6 0 -0.923601 -0.052667 1.557732 13 1 0 -1.663831 -0.114456 2.335767 14 6 0 0.255151 0.469694 1.823458 15 1 0 1.019471 0.556380 1.072838 16 1 0 0.505295 0.835957 2.800984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073434 1.824589 0.000000 4 C 1.316418 2.093151 2.092211 0.000000 5 H 2.070306 3.040518 2.413568 1.075662 0.000000 6 C 2.502015 2.757325 3.484620 1.509893 2.205129 7 H 3.243700 3.578913 4.141434 2.137936 2.500081 8 H 2.624468 2.437211 3.693988 2.132239 3.067711 9 C 3.519858 3.768887 4.411756 2.547187 2.946451 10 H 3.394968 3.523096 4.223538 2.755670 3.267175 11 H 4.391563 4.467545 5.355823 3.465287 3.927510 12 C 4.239533 4.788400 4.913406 3.079770 2.926494 13 H 3.991902 4.707778 4.457368 2.927244 2.510642 14 C 5.468170 6.006804 6.149005 4.238725 3.990383 15 H 6.006488 6.407864 6.799745 4.787332 4.706088 16 H 6.148848 6.799940 6.706107 4.912447 4.455630 6 7 8 9 10 6 C 0.000000 7 H 1.085233 0.000000 8 H 1.084628 1.754866 0.000000 9 C 1.555189 2.157929 2.163490 0.000000 10 H 2.157984 3.041433 2.491747 1.085223 0.000000 11 H 2.163451 2.491608 2.436756 1.084630 1.754890 12 C 2.547056 2.755418 3.465219 1.509902 2.137980 13 H 2.946939 3.267840 3.927897 2.205152 2.499720 14 C 3.518978 3.393454 4.390893 2.502020 3.244188 15 H 3.767729 3.520923 4.466648 2.757482 3.579802 16 H 4.410836 4.222007 5.355099 3.484589 4.141851 11 12 13 14 15 11 H 0.000000 12 C 2.132272 0.000000 13 H 3.067676 1.075684 0.000000 14 C 2.624652 1.316408 2.070310 0.000000 15 H 2.437678 2.093225 3.040579 1.074770 0.000000 16 H 3.694156 2.092146 2.413466 1.073442 1.824562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727198 -0.366781 0.196848 2 1 0 -3.166883 0.569965 0.487244 3 1 0 -3.337006 -1.239942 0.330965 4 6 0 -1.510183 -0.438580 -0.299816 5 1 0 -1.109442 -1.395172 -0.585100 6 6 0 -0.597504 0.747914 -0.497371 7 1 0 -0.200358 0.743401 -1.507314 8 1 0 -1.162577 1.664138 -0.364541 9 6 0 0.597765 0.748377 0.497588 10 1 0 0.200706 0.744623 1.507559 11 1 0 1.162742 1.664543 0.363934 12 6 0 1.510459 -0.438238 0.300768 13 1 0 1.110259 -1.394487 0.588038 14 6 0 2.726710 -0.367016 -0.197819 15 1 0 3.165980 0.569272 -0.490286 16 1 0 3.336282 -1.240389 -0.331687 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9278426 1.6569285 1.5531173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4720385963 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) = -231.691530311 A.U. after 13 cycles Convg = 0.5642D-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 0.000008771 -0.000010863 0.000004215 2 1 -0.000001199 0.000004805 -0.000001279 3 1 0.000000335 0.000005283 -0.000000009 4 6 -0.000005934 0.000025900 -0.000022912 5 1 0.000000932 0.000000792 0.000013090 6 6 -0.000001633 -0.000060756 0.000003427 7 1 -0.000001902 0.000007811 -0.000000178 8 1 0.000006614 0.000003788 0.000001230 9 6 -0.000001883 0.000059543 0.000009359 10 1 0.000001198 -0.000006756 -0.000003651 11 1 -0.000009508 -0.000001432 -0.000000203 12 6 0.000002910 -0.000041846 -0.000017393 13 1 0.000005545 0.000000115 0.000000329 14 6 0.000000323 0.000016456 0.000034031 15 1 -0.000004473 -0.000010852 -0.000012750 16 1 -0.000000096 0.000008012 -0.000007308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060756 RMS 0.000016602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028233 RMS 0.000006506 Search for a local minimum. Step number 30 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 Trust test= 1.26D+00 RLast= 7.07D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00109 0.00120 0.00293 0.01075 0.01482 Eigenvalues --- 0.02005 0.02720 0.02794 0.03037 0.03430 Eigenvalues --- 0.04215 0.05004 0.05250 0.06745 0.07790 Eigenvalues --- 0.08374 0.09314 0.09567 0.11787 0.12273 Eigenvalues --- 0.13066 0.14932 0.16015 0.16053 0.16131 Eigenvalues --- 0.17159 0.20686 0.26844 0.27840 0.28246 Eigenvalues --- 0.33723 0.37190 0.37209 0.37235 0.37243 Eigenvalues --- 0.37250 0.37317 0.37481 0.37625 0.38258 Eigenvalues --- 0.59407 0.650621000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34261976D-08. Quartic linear search produced a step of 0.34724. Iteration 1 RMS(Cart)= 0.00073250 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00000 0.00000 0.00000 0.00000 2.03103 R2 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48767 -0.00001 -0.00001 0.00001 -0.00001 2.48766 R4 2.03271 0.00001 -0.00002 0.00003 0.00001 2.03272 R5 2.85328 -0.00001 -0.00007 -0.00002 -0.00009 2.85319 R6 7.54073 -0.00001 -0.00018 0.00227 0.00209 7.54282 R7 2.05079 0.00000 0.00001 -0.00002 -0.00001 2.05078 R8 2.04965 0.00000 -0.00001 0.00000 -0.00001 2.04964 R9 2.93888 0.00003 0.00013 0.00007 0.00021 2.93909 R10 2.05077 0.00000 -0.00001 0.00000 -0.00001 2.05077 R11 2.04965 -0.00001 -0.00001 -0.00001 -0.00002 2.04963 R12 2.85330 -0.00001 -0.00007 -0.00002 -0.00008 2.85322 R13 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03274 R14 2.48765 0.00001 -0.00001 0.00002 0.00001 2.48766 R15 2.03102 0.00000 -0.00001 0.00001 0.00000 2.03102 R16 2.02851 0.00000 0.00001 -0.00001 0.00000 2.02851 A1 2.02951 0.00000 0.00000 0.00000 0.00001 2.02952 A2 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A3 2.12700 0.00000 -0.00001 0.00000 -0.00001 2.12699 A4 2.08632 0.00000 0.00000 -0.00001 -0.00001 2.08630 A5 2.17163 0.00000 0.00003 0.00000 0.00003 2.17165 A6 2.02521 0.00000 -0.00003 0.00002 -0.00001 2.02519 A7 1.67426 0.00000 0.00022 -0.00046 -0.00024 1.67401 A8 1.91740 0.00001 0.00005 0.00007 0.00012 1.91752 A9 1.91014 0.00001 0.00010 0.00000 0.00010 1.91023 A10 1.96178 -0.00002 -0.00006 -0.00010 -0.00016 1.96162 A11 1.88403 0.00000 0.00000 0.00002 0.00003 1.88406 A12 1.89033 0.00000 -0.00004 -0.00001 -0.00005 1.89028 A13 1.89844 0.00000 -0.00005 0.00002 -0.00003 1.89841 A14 1.89041 0.00000 -0.00004 -0.00007 -0.00011 1.89030 A15 1.89838 0.00000 -0.00004 0.00003 -0.00001 1.89837 A16 1.96162 0.00000 -0.00007 0.00002 -0.00005 1.96157 A17 1.88408 0.00000 0.00002 -0.00002 0.00000 1.88409 A18 1.91746 0.00001 0.00009 0.00001 0.00010 1.91755 A19 1.91017 0.00000 0.00003 0.00003 0.00006 1.91023 A20 2.02520 0.00001 0.00006 -0.00002 0.00004 2.02524 A21 2.17164 0.00000 -0.00001 0.00003 0.00003 2.17166 A22 2.08631 0.00000 -0.00005 -0.00001 -0.00007 2.08624 A23 0.52487 0.00000 -0.00031 -0.00062 -0.00093 0.52394 A24 2.20305 -0.00001 0.00020 0.00022 0.00042 2.20347 A25 1.90094 0.00001 -0.00001 0.00018 0.00016 1.90110 A26 2.12682 -0.00001 0.00005 -0.00010 -0.00005 2.12677 A27 2.12689 0.00001 -0.00004 0.00006 0.00002 2.12691 A28 2.02947 0.00001 0.00000 0.00003 0.00003 2.02950 D1 -3.13363 0.00000 -0.00004 0.00003 -0.00002 -3.13364 D2 0.01763 -0.00001 -0.00001 -0.00005 -0.00007 0.01756 D3 0.00393 0.00001 -0.00006 0.00022 0.00015 0.00408 D4 -3.12800 0.00000 -0.00003 0.00014 0.00010 -3.12790 D5 -2.71317 0.00001 -0.00050 0.00054 0.00004 -2.71313 D6 0.41955 0.00001 -0.00052 0.00061 0.00009 0.41963 D7 -2.26713 0.00000 0.00056 -0.00065 -0.00008 -2.26721 D8 -0.20145 0.00000 0.00066 -0.00058 0.00008 -0.20137 D9 1.90993 0.00000 0.00062 -0.00062 0.00001 1.90993 D10 0.88382 -0.00001 0.00059 -0.00072 -0.00013 0.88369 D11 2.94950 0.00000 0.00069 -0.00066 0.00003 2.94953 D12 -1.22231 0.00000 0.00065 -0.00069 -0.00004 -1.22235 D13 0.90678 0.00000 0.00054 -0.00043 0.00011 0.90689 D14 -0.70460 0.00001 0.00099 0.00056 0.00155 -0.70304 D15 3.02649 0.00000 0.00067 -0.00021 0.00047 3.02695 D16 -1.01193 0.00000 0.00021 0.00052 0.00074 -1.01119 D17 -3.05547 0.00000 0.00023 0.00057 0.00080 -3.05467 D18 1.10974 0.00001 0.00026 0.00050 0.00075 1.11050 D19 -3.13357 0.00000 0.00022 0.00051 0.00072 -3.13285 D20 1.10608 0.00000 0.00023 0.00055 0.00078 1.10686 D21 -1.01190 0.00000 0.00026 0.00048 0.00074 -1.01116 D22 1.10615 0.00000 0.00027 0.00047 0.00073 1.10689 D23 -0.93739 0.00000 0.00028 0.00051 0.00080 -0.93659 D24 -3.05536 0.00000 0.00031 0.00044 0.00075 -3.05461 D25 -1.22375 0.00000 0.00017 0.00072 0.00089 -1.22287 D26 1.90815 0.00000 0.00014 0.00089 0.00103 1.90918 D27 0.88241 -0.00001 0.00014 0.00065 0.00079 0.88320 D28 -2.26887 0.00000 0.00011 0.00082 0.00093 -2.26794 D29 2.94821 0.00000 0.00024 0.00065 0.00089 2.94909 D30 -0.20307 0.00000 0.00021 0.00082 0.00103 -0.20204 D31 -1.87362 -0.00001 -0.00037 -0.00065 -0.00103 -1.87465 D32 0.01796 -0.00001 -0.00007 -0.00011 -0.00018 0.01778 D33 -3.12749 -0.00001 -0.00006 -0.00018 -0.00024 -3.12772 D34 1.25796 0.00000 -0.00040 -0.00048 -0.00088 1.25708 D35 -3.13364 0.00000 -0.00010 0.00007 -0.00003 -3.13367 D36 0.00410 0.00000 -0.00008 0.00000 -0.00009 0.00401 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-3.227541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684428 -3.164011 0.737305 2 1 0 -3.908313 -3.301117 -0.304916 3 1 0 -4.437789 -3.484657 1.431489 4 6 0 -2.547717 -2.636137 1.140025 5 1 0 -2.359261 -2.522850 2.192980 6 6 0 -1.457079 -2.150757 0.215611 7 1 0 -0.503049 -2.569791 0.518847 8 1 0 -1.663827 -2.486927 -0.794661 9 6 0 -1.330473 -0.600625 0.211194 10 1 0 -2.287082 -0.181332 -0.083410 11 1 0 -0.595847 -0.312606 -0.532963 12 6 0 -0.923113 -0.053029 1.557994 13 1 0 -1.662747 -0.115648 2.336525 14 6 0 0.255351 0.470303 1.823115 15 1 0 1.019096 0.557816 1.072004 16 1 0 0.505783 0.836602 2.800552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073433 1.824592 0.000000 4 C 1.316414 2.093149 2.092202 0.000000 5 H 2.070300 3.040516 2.413549 1.075669 0.000000 6 C 2.501985 2.757321 3.484577 1.509843 2.205079 7 H 3.243763 3.579000 4.141507 2.137974 2.500090 8 H 2.624537 2.437308 3.694060 2.132261 3.067722 9 C 3.519779 3.768857 4.411595 2.547100 2.946325 10 H 3.394484 3.522855 4.222844 2.755139 3.266476 11 H 4.391290 4.467172 5.355511 3.465181 3.927540 12 C 4.239883 4.788729 4.913759 3.080014 2.926730 13 H 3.992145 4.708183 4.457597 2.927055 2.510053 14 C 5.468920 6.007347 6.149849 4.239549 3.991487 15 H 6.007259 6.408325 6.800619 4.788332 4.707482 16 H 6.149777 6.800653 6.707199 4.913362 4.456853 6 7 8 9 10 6 C 0.000000 7 H 1.085226 0.000000 8 H 1.084622 1.754872 0.000000 9 C 1.555300 2.157984 2.163563 0.000000 10 H 2.157997 3.041418 2.492005 1.085219 0.000000 11 H 2.163535 2.491947 2.436542 1.084620 1.754881 12 C 2.547073 2.755064 3.465185 1.509859 2.138009 13 H 2.946565 3.266753 3.927759 2.205139 2.500039 14 C 3.519438 3.393886 4.391037 2.502002 3.243984 15 H 3.768451 3.522050 4.466875 2.757436 3.579405 16 H 4.411243 4.222255 5.355241 3.484571 4.141681 11 12 13 14 15 11 H 0.000000 12 C 2.132272 0.000000 13 H 3.067739 1.075681 0.000000 14 C 2.624612 1.316413 2.070272 0.000000 15 H 2.437539 2.093202 3.040534 1.074771 0.000000 16 H 3.694129 2.092161 2.413425 1.073441 1.824580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727438 -0.366491 0.196991 2 1 0 -3.166952 0.570351 0.487337 3 1 0 -3.337324 -1.239558 0.331340 4 6 0 -1.510460 -0.438533 -0.299719 5 1 0 -1.109897 -1.395229 -0.584931 6 6 0 -0.597619 0.747736 -0.497488 7 1 0 -0.200395 0.743070 -1.507393 8 1 0 -1.162420 1.664128 -0.364705 9 6 0 0.597705 0.747922 0.497578 10 1 0 0.200509 0.743577 1.507487 11 1 0 1.162463 1.664287 0.364445 12 6 0 1.510581 -0.438392 0.300116 13 1 0 1.110275 -1.394992 0.586052 14 6 0 2.727243 -0.366571 -0.197394 15 1 0 3.166631 0.570072 -0.488548 16 1 0 3.337033 -1.239739 -0.331589 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9333438 1.6565558 1.5528395 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4689848738 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) = -231.691530350 A.U. after 8 cycles Convg = 0.4832D-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 -0.000001249 0.000001639 0.000002137 2 1 0.000000618 0.000000682 -0.000001057 3 1 0.000001136 0.000000423 0.000000009 4 6 -0.000003622 -0.000002874 -0.000004168 5 1 -0.000003329 0.000001752 0.000009855 6 6 0.000015786 0.000009534 -0.000006975 7 1 -0.000003458 -0.000000143 0.000001152 8 1 0.000000040 -0.000000443 0.000001444 9 6 -0.000006716 -0.000009677 -0.000006839 10 1 0.000000490 0.000002861 0.000001226 11 1 -0.000001563 0.000004029 0.000000617 12 6 0.000007059 -0.000014540 -0.000000830 13 1 -0.000002236 -0.000000012 -0.000002096 14 6 -0.000002864 0.000012046 0.000020250 15 1 -0.000002145 -0.000006005 -0.000009017 16 1 0.000002054 0.000000729 -0.000005707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020250 RMS 0.000006081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009226 RMS 0.000003048 Search for a local minimum. Step number 31 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 Trust test= 1.21D+00 RLast= 4.54D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00108 0.00279 0.01067 0.01548 Eigenvalues --- 0.01882 0.02684 0.02799 0.03050 0.03435 Eigenvalues --- 0.04189 0.04904 0.05255 0.06715 0.07701 Eigenvalues --- 0.08009 0.09427 0.10096 0.11544 0.12332 Eigenvalues --- 0.13245 0.14951 0.16016 0.16064 0.16238 Eigenvalues --- 0.17276 0.20721 0.27803 0.28193 0.29129 Eigenvalues --- 0.33910 0.37178 0.37219 0.37235 0.37243 Eigenvalues --- 0.37254 0.37359 0.37469 0.37641 0.38228 Eigenvalues --- 0.59280 0.651661000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.26983. Iteration 1 RMS(Cart)= 0.00033834 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 0.00000 0.00000 0.00000 0.00000 2.03104 R2 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R3 2.48766 0.00000 0.00000 0.00000 -0.00001 2.48766 R4 2.03272 0.00001 0.00000 0.00001 0.00001 2.03273 R5 2.85319 0.00001 -0.00003 0.00004 0.00002 2.85321 R6 7.54282 0.00000 0.00056 0.00053 0.00110 7.54391 R7 2.05078 0.00000 0.00000 0.00000 -0.00001 2.05077 R8 2.04964 0.00000 0.00000 0.00000 -0.00001 2.04963 R9 2.93909 -0.00001 0.00006 -0.00005 0.00001 2.93910 R10 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R11 2.04963 0.00000 -0.00001 0.00000 0.00000 2.04963 R12 2.85322 0.00000 -0.00002 0.00001 -0.00002 2.85320 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R15 2.03102 0.00000 0.00000 0.00001 0.00001 2.03103 R16 2.02851 0.00000 0.00000 -0.00001 -0.00001 2.02850 A1 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A2 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12666 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08630 0.00000 0.00000 -0.00002 -0.00003 2.08628 A5 2.17165 0.00000 0.00001 -0.00002 -0.00001 2.17164 A6 2.02519 0.00000 0.00000 0.00004 0.00004 2.02523 A7 1.67401 0.00000 -0.00007 -0.00012 -0.00019 1.67382 A8 1.91752 0.00000 0.00003 0.00000 0.00003 1.91754 A9 1.91023 0.00000 0.00003 -0.00002 0.00000 1.91024 A10 1.96162 0.00000 -0.00004 -0.00001 -0.00005 1.96156 A11 1.88406 0.00000 0.00001 0.00000 0.00001 1.88407 A12 1.89028 0.00000 -0.00001 0.00004 0.00002 1.89030 A13 1.89841 0.00000 -0.00001 0.00000 -0.00001 1.89840 A14 1.89030 0.00000 -0.00003 0.00003 0.00000 1.89030 A15 1.89837 0.00000 0.00000 0.00004 0.00004 1.89841 A16 1.96157 0.00000 -0.00001 -0.00002 -0.00003 1.96154 A17 1.88409 0.00000 0.00000 -0.00001 -0.00001 1.88408 A18 1.91755 0.00000 0.00003 -0.00002 0.00001 1.91756 A19 1.91023 0.00000 0.00002 -0.00003 -0.00001 1.91022 A20 2.02524 0.00000 0.00001 -0.00002 0.00000 2.02524 A21 2.17166 0.00000 0.00001 -0.00001 -0.00001 2.17165 A22 2.08624 0.00000 -0.00002 0.00003 0.00001 2.08625 A23 0.52394 0.00000 -0.00025 -0.00017 -0.00043 0.52352 A24 2.20347 -0.00001 0.00011 -0.00001 0.00011 2.20357 A25 1.90110 0.00000 0.00004 0.00007 0.00011 1.90122 A26 2.12677 -0.00001 -0.00001 -0.00006 -0.00008 2.12669 A27 2.12691 0.00001 0.00001 0.00004 0.00005 2.12696 A28 2.02950 0.00000 0.00001 0.00002 0.00003 2.02953 D1 -3.13364 0.00000 0.00000 -0.00003 -0.00004 -3.13368 D2 0.01756 0.00000 -0.00002 0.00007 0.00005 0.01761 D3 0.00408 0.00000 0.00004 -0.00009 -0.00005 0.00403 D4 -3.12790 0.00000 0.00003 0.00001 0.00003 -3.12786 D5 -2.71313 0.00000 0.00001 0.00013 0.00015 -2.71299 D6 0.41963 0.00000 0.00002 0.00005 0.00007 0.41970 D7 -2.26721 0.00000 -0.00002 -0.00013 -0.00015 -2.26737 D8 -0.20137 0.00000 0.00002 -0.00014 -0.00012 -0.20150 D9 1.90993 0.00000 0.00000 -0.00017 -0.00017 1.90977 D10 0.88369 0.00000 -0.00004 -0.00004 -0.00007 0.88361 D11 2.94953 0.00000 0.00001 -0.00005 -0.00004 2.94949 D12 -1.22235 0.00000 -0.00001 -0.00007 -0.00008 -1.22244 D13 0.90689 0.00000 0.00003 -0.00001 0.00002 0.90691 D14 -0.70304 0.00001 0.00042 0.00022 0.00064 -0.70240 D15 3.02695 0.00000 0.00013 0.00006 0.00019 3.02714 D16 -1.01119 0.00000 0.00020 0.00014 0.00034 -1.01085 D17 -3.05467 0.00000 0.00021 0.00011 0.00033 -3.05434 D18 1.11050 0.00000 0.00020 0.00013 0.00033 1.11083 D19 -3.13285 0.00000 0.00020 0.00013 0.00032 -3.13252 D20 1.10686 0.00000 0.00021 0.00010 0.00031 1.10717 D21 -1.01116 0.00000 0.00020 0.00011 0.00031 -1.01084 D22 1.10689 0.00000 0.00020 0.00011 0.00030 1.10719 D23 -0.93659 0.00000 0.00021 0.00008 0.00029 -0.93630 D24 -3.05461 0.00000 0.00020 0.00009 0.00029 -3.05432 D25 -1.22287 0.00000 0.00024 0.00011 0.00035 -1.22252 D26 1.90918 0.00000 0.00028 0.00022 0.00049 1.90967 D27 0.88320 0.00000 0.00021 0.00013 0.00034 0.88354 D28 -2.26794 0.00000 0.00025 0.00023 0.00048 -2.26746 D29 2.94909 0.00000 0.00024 0.00009 0.00033 2.94942 D30 -0.20204 0.00000 0.00028 0.00019 0.00047 -0.20157 D31 -1.87465 -0.00001 -0.00028 -0.00019 -0.00047 -1.87512 D32 0.01778 0.00000 -0.00005 -0.00012 -0.00017 0.01761 D33 -3.12772 0.00000 -0.00006 -0.00006 -0.00012 -3.12785 D34 1.25708 0.00000 -0.00024 -0.00009 -0.00033 1.25676 D35 -3.13367 0.00000 -0.00001 -0.00002 -0.00002 -3.13370 D36 0.00401 0.00000 -0.00002 0.00005 0.00002 0.00404 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.783334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(5,14) 3.9915 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8489 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8678 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5364 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4266 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0349 -DE/DX = 0.0 ! ! A7 A(4,5,14) 95.9138 -DE/DX = 0.0 ! ! A8 A(4,6,7) 109.8656 -DE/DX = 0.0 ! ! A9 A(4,6,8) 109.4484 -DE/DX = 0.0 ! ! A10 A(4,6,9) 112.3925 -DE/DX = 0.0 ! ! A11 A(7,6,8) 107.9486 -DE/DX = 0.0 ! ! A12 A(7,6,9) 108.3049 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.7708 -DE/DX = 0.0 ! ! A14 A(6,9,10) 108.3064 -DE/DX = 0.0 ! ! A15 A(6,9,11) 108.7688 -DE/DX = 0.0 ! ! A16 A(6,9,12) 112.3898 -DE/DX = 0.0 ! ! A17 A(10,9,11) 107.9501 -DE/DX = 0.0 ! ! A18 A(10,9,12) 109.8678 -DE/DX = 0.0 ! ! A19 A(11,9,12) 109.4482 -DE/DX = 0.0 ! ! A20 A(9,12,13) 116.038 -DE/DX = 0.0 ! ! A21 A(9,12,14) 124.427 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.5328 -DE/DX = 0.0 ! ! A23 A(5,14,12) 30.0197 -DE/DX = 0.0 ! ! A24 A(5,14,15) 126.2494 -DE/DX = 0.0 ! ! A25 A(5,14,16) 108.9252 -DE/DX = 0.0 ! ! A26 A(12,14,15) 121.8548 -DE/DX = 0.0 ! ! A27 A(12,14,16) 121.8632 -DE/DX = 0.0 ! ! A28 A(15,14,16) 116.2817 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5446 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0061 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2339 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2153 -DE/DX = 0.0 ! ! D5 D(1,4,5,14) -155.4511 -DE/DX = 0.0 ! ! D6 D(6,4,5,14) 24.0433 -DE/DX = 0.0 ! ! D7 D(1,4,6,7) -129.9018 -DE/DX = 0.0 ! ! D8 D(1,4,6,8) -11.5378 -DE/DX = 0.0 ! ! D9 D(1,4,6,9) 109.431 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) 50.6315 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) 168.9955 -DE/DX = 0.0 ! ! D12 D(5,4,6,9) -70.0357 -DE/DX = 0.0 ! ! D13 D(4,5,14,12) 51.9612 -DE/DX = 0.0 ! ! D14 D(4,5,14,15) -40.2814 -DE/DX = 0.0 ! ! D15 D(4,5,14,16) 173.4317 -DE/DX = 0.0 ! ! D16 D(4,6,9,10) -57.937 -DE/DX = 0.0 ! ! D17 D(4,6,9,11) -175.0196 -DE/DX = 0.0 ! ! D18 D(4,6,9,12) 63.6267 -DE/DX = 0.0 ! ! D19 D(7,6,9,10) -179.4988 -DE/DX = 0.0 ! ! D20 D(7,6,9,11) 63.4185 -DE/DX = 0.0 ! ! D21 D(7,6,9,12) -57.9351 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 63.42 -DE/DX = 0.0 ! ! D23 D(8,6,9,11) -53.6627 -DE/DX = 0.0 ! ! D24 D(8,6,9,12) -175.0163 -DE/DX = 0.0 ! ! D25 D(6,9,12,13) -70.0651 -DE/DX = 0.0 ! ! D26 D(6,9,12,14) 109.388 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) 50.6035 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) -129.9434 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) 168.9706 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) -11.5763 -DE/DX = 0.0 ! ! D31 D(9,12,14,5) -107.4096 -DE/DX = 0.0 ! ! D32 D(9,12,14,15) 1.0185 -DE/DX = 0.0 ! ! D33 D(9,12,14,16) -179.2054 -DE/DX = 0.0 ! ! D34 D(13,12,14,5) 72.0257 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) -179.5463 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) 0.2299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.684428 -3.164011 0.737305 2 1 0 -3.908313 -3.301117 -0.304916 3 1 0 -4.437789 -3.484657 1.431489 4 6 0 -2.547717 -2.636137 1.140025 5 1 0 -2.359261 -2.522850 2.192980 6 6 0 -1.457079 -2.150757 0.215611 7 1 0 -0.503049 -2.569791 0.518847 8 1 0 -1.663827 -2.486927 -0.794661 9 6 0 -1.330473 -0.600625 0.211194 10 1 0 -2.287082 -0.181332 -0.083410 11 1 0 -0.595847 -0.312606 -0.532963 12 6 0 -0.923113 -0.053029 1.557994 13 1 0 -1.662747 -0.115648 2.336525 14 6 0 0.255351 0.470303 1.823115 15 1 0 1.019096 0.557816 1.072004 16 1 0 0.505783 0.836602 2.800552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073433 1.824592 0.000000 4 C 1.316414 2.093149 2.092202 0.000000 5 H 2.070300 3.040516 2.413549 1.075669 0.000000 6 C 2.501985 2.757321 3.484577 1.509843 2.205079 7 H 3.243763 3.579000 4.141507 2.137974 2.500090 8 H 2.624537 2.437308 3.694060 2.132261 3.067722 9 C 3.519779 3.768857 4.411595 2.547100 2.946325 10 H 3.394484 3.522855 4.222844 2.755139 3.266476 11 H 4.391290 4.467172 5.355511 3.465181 3.927540 12 C 4.239883 4.788729 4.913759 3.080014 2.926730 13 H 3.992145 4.708183 4.457597 2.927055 2.510053 14 C 5.468920 6.007347 6.149849 4.239549 3.991487 15 H 6.007259 6.408325 6.800619 4.788332 4.707482 16 H 6.149777 6.800653 6.707199 4.913362 4.456853 6 7 8 9 10 6 C 0.000000 7 H 1.085226 0.000000 8 H 1.084622 1.754872 0.000000 9 C 1.555300 2.157984 2.163563 0.000000 10 H 2.157997 3.041418 2.492005 1.085219 0.000000 11 H 2.163535 2.491947 2.436542 1.084620 1.754881 12 C 2.547073 2.755064 3.465185 1.509859 2.138009 13 H 2.946565 3.266753 3.927759 2.205139 2.500039 14 C 3.519438 3.393886 4.391037 2.502002 3.243984 15 H 3.768451 3.522050 4.466875 2.757436 3.579405 16 H 4.411243 4.222255 5.355241 3.484571 4.141681 11 12 13 14 15 11 H 0.000000 12 C 2.132272 0.000000 13 H 3.067739 1.075681 0.000000 14 C 2.624612 1.316413 2.070272 0.000000 15 H 2.437539 2.093202 3.040534 1.074771 0.000000 16 H 3.694129 2.092161 2.413425 1.073441 1.824580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727438 -0.366491 0.196991 2 1 0 -3.166952 0.570351 0.487337 3 1 0 -3.337324 -1.239558 0.331340 4 6 0 -1.510460 -0.438533 -0.299719 5 1 0 -1.109897 -1.395229 -0.584931 6 6 0 -0.597619 0.747736 -0.497488 7 1 0 -0.200395 0.743070 -1.507393 8 1 0 -1.162420 1.664128 -0.364705 9 6 0 0.597705 0.747922 0.497578 10 1 0 0.200509 0.743577 1.507487 11 1 0 1.162463 1.664287 0.364445 12 6 0 1.510581 -0.438392 0.300116 13 1 0 1.110275 -1.394992 0.586052 14 6 0 2.727243 -0.366571 -0.197394 15 1 0 3.166631 0.570072 -0.488548 16 1 0 3.337033 -1.239739 -0.331589 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9333438 1.6565558 1.5528395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64043 -0.61206 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50901 -0.47434 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18513 0.18928 0.28326 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32001 0.33533 0.34625 0.36229 0.37541 Alpha virt. eigenvalues -- 0.38047 0.39772 0.45088 0.49783 0.52815 Alpha virt. eigenvalues -- 0.58400 0.61656 0.85086 0.89116 0.94308 Alpha virt. eigenvalues -- 0.94645 0.98750 1.01038 1.02238 1.03410 Alpha virt. eigenvalues -- 1.09213 1.09385 1.11379 1.11963 1.13217 Alpha virt. eigenvalues -- 1.19802 1.20948 1.28288 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37782 1.39425 1.41408 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45674 1.63143 1.64856 1.67814 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99122 2.09015 2.35747 Alpha virt. eigenvalues -- 2.49761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196559 0.399741 0.396483 0.541315 -0.041776 -0.081031 2 H 0.399741 0.469888 -0.021693 -0.054865 0.002279 -0.001877 3 H 0.396483 -0.021693 0.466164 -0.051308 -0.001997 0.002588 4 C 0.541315 -0.054865 -0.051308 5.292904 0.398316 0.269566 5 H -0.041776 0.002279 -0.001997 0.398316 0.454046 -0.038325 6 C -0.081031 -0.001877 0.002588 0.269566 -0.038325 5.452905 7 H 0.001476 0.000056 -0.000060 -0.046033 -0.000702 0.382232 8 H 0.001129 0.002309 0.000060 -0.050736 0.002160 0.391611 9 C 0.000617 0.000052 -0.000067 -0.089691 -0.000601 0.249697 10 H 0.001358 0.000085 -0.000012 -0.000134 0.000241 -0.048026 11 H -0.000035 -0.000002 0.000001 0.003776 -0.000032 -0.039397 12 C 0.000114 0.000000 0.000002 0.000226 0.001729 -0.089704 13 H 0.000110 0.000000 -0.000002 0.001726 0.000274 -0.000598 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000615 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001129 0.000617 0.001358 -0.000035 0.000114 2 H 0.000056 0.002309 0.000052 0.000085 -0.000002 0.000000 3 H -0.000060 0.000060 -0.000067 -0.000012 0.000001 0.000002 4 C -0.046033 -0.050736 -0.089691 -0.000134 0.003776 0.000226 5 H -0.000702 0.002160 -0.000601 0.000241 -0.000032 0.001729 6 C 0.382232 0.391611 0.249697 -0.048026 -0.039397 -0.089704 7 H 0.503046 -0.022054 -0.048032 0.003401 -0.000594 -0.000135 8 H -0.022054 0.496418 -0.039392 -0.000593 -0.002236 0.003776 9 C -0.048032 -0.039392 5.452893 0.382233 0.391612 0.269572 10 H 0.003401 -0.000593 0.382233 0.503035 -0.022053 -0.046024 11 H -0.000594 -0.002236 0.391612 -0.022053 0.496409 -0.050732 12 C -0.000135 0.003776 0.269572 -0.046024 -0.050732 5.292910 13 H 0.000241 -0.000032 -0.038318 -0.000704 0.002159 0.398324 14 C 0.001360 -0.000035 -0.081034 0.001478 0.001127 0.541301 15 H 0.000085 -0.000002 -0.001877 0.000056 0.002308 -0.054852 16 H -0.000012 0.000001 0.002588 -0.000060 0.000060 -0.051315 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000000 0.000002 5 H 0.000274 0.000110 0.000000 -0.000002 6 C -0.000598 0.000615 0.000052 -0.000067 7 H 0.000241 0.001360 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038318 -0.081034 -0.001877 0.002588 10 H -0.000704 0.001478 0.000056 -0.000060 11 H 0.002159 0.001127 0.002308 0.000060 12 C 0.398324 0.541301 -0.054852 -0.051315 13 H 0.454051 -0.041787 0.002279 -0.001998 14 C -0.041787 5.196580 0.399736 0.396485 15 H 0.002279 0.399736 0.469875 -0.021694 16 H -0.001998 0.396485 -0.021694 0.466177 Mulliken atomic charges: 1 1 C -0.416059 2 H 0.204028 3 H 0.209841 4 C -0.215179 5 H 0.224279 6 C -0.450242 7 H 0.225724 8 H 0.217618 9 C -0.450252 10 H 0.225718 11 H 0.217629 12 C -0.215193 13 H 0.224273 14 C -0.416051 15 H 0.204033 16 H 0.209835 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002191 2 H 0.000000 3 H 0.000000 4 C 0.009099 5 H 0.000000 6 C -0.006900 7 H 0.000000 8 H 0.000000 9 C -0.006906 10 H 0.000000 11 H 0.000000 12 C 0.009080 13 H 0.000000 14 C -0.002183 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= -0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8394 YY= -36.5662 ZZ= -41.5233 XY= -0.0008 XZ= -2.1796 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1369 YY= 2.4101 ZZ= -2.5470 XY= -0.0008 XZ= -2.1796 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0081 YYY= -1.6809 ZZZ= 0.0004 XYY= -0.0001 XXY= -0.4907 XXZ= -0.0059 XZZ= 0.0038 YZZ= 1.2947 YYZ= 0.0010 XYZ= -0.7515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.2989 YYYY= -147.3389 ZZZZ= -92.3752 XXXY= -0.0058 XXXZ= -35.2199 YYYX= -0.0021 YYYZ= -0.0039 ZZZX= -2.2395 ZZZY= -0.0016 XXYY= -156.3602 XXZZ= -180.3920 YYZZ= -42.7078 XXYZ= -0.0069 YYXZ= -1.9369 ZZXY= -0.0005 N-N= 2.164689848738D+02 E-N=-9.711250490785D+02 KE= 2.312815398100D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche_2||0,1|C,-3.6844281684,-3.1640111013,0.7373 051006|H,-3.9083125642,-3.3011167749,-0.3049156713|H,-4.4377893758,-3. 4846565067,1.4314893099|C,-2.5477168052,-2.6361374761,1.1400252465|H,- 2.3592612421,-2.522850472,2.1929798242|C,-1.4570793947,-2.1507571809,0 .2156107172|H,-0.5030488378,-2.5697914098,0.5188468186|H,-1.6638267998 ,-2.4869267589,-0.7946614379|C,-1.3304728145,-0.6006253483,0.211194473 |H,-2.2870821496,-0.1813323648,-0.083410056|H,-0.5958468462,-0.3126063 634,-0.5329625732|C,-0.9231127609,-0.0530286062,1.5579941649|H,-1.6627 466353,-0.1156475161,2.3365246782|C,0.2553510521,0.4703033259,1.823114 9539|H,1.0190963307,0.5578158746,1.0720042751|H,0.5057829816,0.8366018 689,2.8005523463||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6915303|R MSD=4.832e-009|RMSF=6.081e-006|Thermal=0.|Dipole=0.0145527,-0.0013338, -0.0482457|PG=C01 [X(C6H10)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:14:47 2011.