Entering Link 1 = C:\G03W\l1.exe PID= 3364. 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\Anti 1\anti 1.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; ------ Anti_1 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.03594 -2.61188 0.30218 H -3.57592 -3.43229 0.81229 H -5.1025 -2.53273 0.2691 C -3.26774 -1.67305 -0.30199 H -3.72776 -0.85264 -0.81209 C -1.7327 -1.78697 -0.25437 H -1.43952 -2.2805 0.64861 H -1.39064 -2.35141 -1.09657 C -1.11192 -0.37819 -0.29423 H -1.45398 0.18625 0.54797 H -1.4051 0.11534 -1.1972 C 0.42312 -0.49211 -0.24661 H 0.90906 -1.35013 -0.66203 C 1.1585 0.49435 0.32144 H 1.45967 0.42181 1.34561 H 1.57343 1.27434 -0.28217 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(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 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(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.3043 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.3043 estimate D2E/DX2 ! ! A24 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(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 94.824 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -94.824 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -85.176 estimate D2E/DX2 ! ! D29 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= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.035943 -2.611884 0.302179 2 1 0 -3.575924 -3.432295 0.812285 3 1 0 -5.102499 -2.532731 0.269096 4 6 0 -3.267740 -1.673048 -0.301987 5 1 0 -3.727759 -0.852636 -0.812092 6 6 0 -1.732698 -1.786968 -0.254370 7 1 0 -1.439516 -2.280501 0.648608 8 1 0 -1.390643 -2.351411 -1.096571 9 6 0 -1.111921 -0.378192 -0.294227 10 1 0 -1.453976 0.186251 0.547974 11 1 0 -1.405102 0.115341 -1.197205 12 6 0 0.423122 -0.492112 -0.246609 13 1 0 0.909060 -1.350130 -0.662025 14 6 0 1.158498 0.494353 0.321436 15 1 0 1.459669 0.421811 1.345610 16 1 0 1.573432 1.274345 -0.282173 --------------------------------------------------------------------- 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 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 3.815302 4.203142 4.558767 2.732978 2.845902 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 4.967682 5.075263 5.912914 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170433 6.954571 4.967682 5.193724 15 H 6.363474 6.363628 7.276691 5.426914 5.761016 16 H 6.849038 7.061597 7.704918 5.667844 5.736505 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 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.198790 4.024124 4.666828 3.153116 3.030022 16 H 4.505873 4.751961 4.753429 3.153116 3.322392 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.842752 2.108281 2.733778 1.070000 0.000000 16 H 3.324491 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 -3.026288 -0.188993 0.348140 2 1 0 -3.014593 -1.228303 0.602302 3 1 0 -3.924063 0.380837 0.467279 4 6 0 -1.904031 0.405624 -0.124655 5 1 0 -1.915726 1.444934 -0.378815 6 6 0 -0.611906 -0.414505 -0.296123 7 1 0 -0.588170 -1.198911 0.431231 8 1 0 -0.585980 -0.838024 -1.278395 9 6 0 0.608744 0.503876 -0.100697 10 1 0 0.582819 0.927395 0.881575 11 1 0 0.585008 1.288282 -0.828051 12 6 0 1.900870 -0.316253 -0.272165 13 1 0 1.913726 -1.164174 -0.924671 14 6 0 3.021657 0.035961 0.403371 15 1 0 3.254942 -0.425585 1.340095 16 1 0 3.757762 0.659293 -0.059778 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0193117 1.3093305 1.2865267 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 210.8616685099 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.481193736 A.U. after 18 cycles Convg = 0.3968D-08 -V/T = 2.0009 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 -- -11.29740 -11.19142 -11.18572 -11.18546 -11.17301 Alpha occ. eigenvalues -- -11.02762 -1.11949 -1.05573 -0.97754 -0.86926 Alpha occ. eigenvalues -- -0.78866 -0.76341 -0.66396 -0.63738 -0.62289 Alpha occ. eigenvalues -- -0.58200 -0.55717 -0.53901 -0.51223 -0.50577 Alpha occ. eigenvalues -- -0.48691 -0.36658 -0.20264 Alpha virt. eigenvalues -- 0.04011 0.16726 0.27620 0.28097 0.28854 Alpha virt. eigenvalues -- 0.29961 0.33221 0.34400 0.36055 0.36973 Alpha virt. eigenvalues -- 0.37968 0.42164 0.43674 0.44602 0.49202 Alpha virt. eigenvalues -- 0.56046 0.58957 0.88125 0.88695 0.93456 Alpha virt. eigenvalues -- 0.95541 0.97535 0.98686 1.02644 1.03646 Alpha virt. eigenvalues -- 1.05596 1.08790 1.11283 1.11784 1.14189 Alpha virt. eigenvalues -- 1.16732 1.19952 1.23447 1.28575 1.32471 Alpha virt. eigenvalues -- 1.35796 1.36363 1.38265 1.41450 1.43271 Alpha virt. eigenvalues -- 1.43441 1.44706 1.51243 1.54800 1.63199 Alpha virt. eigenvalues -- 1.73743 1.81065 2.00139 2.02491 2.14252 Alpha virt. eigenvalues -- 2.53506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205046 0.400050 0.393384 0.543097 -0.037205 -0.086889 2 H 0.400050 0.458594 -0.018224 -0.054303 0.001937 -0.001636 3 H 0.393384 -0.018224 0.457124 -0.050595 -0.001337 0.002717 4 C 0.543097 -0.054303 -0.050595 5.262094 0.397968 0.280424 5 H -0.037205 0.001937 -0.001337 0.397968 0.441559 -0.033499 6 C -0.086889 -0.001636 0.002717 0.280424 -0.033499 5.534863 7 H 0.000100 0.001589 0.000050 -0.044273 0.001644 0.395305 8 H -0.001591 0.000260 -0.000055 -0.044447 0.001102 0.380899 9 C 0.002693 0.000026 -0.000069 -0.071977 -0.002013 0.127601 10 H 0.000150 0.000005 -0.000003 0.000497 0.000506 -0.041033 11 H 0.000078 0.000001 0.000000 -0.002343 0.001539 -0.036225 12 C -0.000061 0.000001 0.000000 0.003873 0.000007 -0.065628 13 H 0.000002 0.000000 0.000000 -0.000163 0.000003 0.010191 14 C 0.000000 0.000000 0.000000 -0.000101 0.000001 0.006958 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000160 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000015 7 8 9 10 11 12 1 C 0.000100 -0.001591 0.002693 0.000150 0.000078 -0.000061 2 H 0.001589 0.000260 0.000026 0.000005 0.000001 0.000001 3 H 0.000050 -0.000055 -0.000069 -0.000003 0.000000 0.000000 4 C -0.044273 -0.044447 -0.071977 0.000497 -0.002343 0.003873 5 H 0.001644 0.001102 -0.002013 0.000506 0.001539 0.000007 6 C 0.395305 0.380899 0.127601 -0.041033 -0.036225 -0.065628 7 H 0.479674 -0.022529 -0.047210 -0.000507 0.002899 -0.001904 8 H -0.022529 0.497080 -0.048492 0.002844 -0.001114 -0.000273 9 C -0.047210 -0.048492 5.923136 0.365218 0.355478 0.173841 10 H -0.000507 0.002844 0.365218 0.412499 -0.011689 -0.030591 11 H 0.002899 -0.001114 0.355478 -0.011689 0.449242 -0.028654 12 C -0.001904 -0.000273 0.173841 -0.030591 -0.028654 5.187067 13 H 0.001303 0.002146 -0.107459 0.002662 0.002898 0.330303 14 C 0.000128 0.000047 -0.165097 0.010751 0.003509 0.419112 15 H 0.000029 -0.000002 0.001387 -0.000002 0.000085 -0.052424 16 H -0.000003 0.000001 0.001754 0.000327 -0.000338 -0.053927 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000163 -0.000101 0.000002 0.000000 5 H 0.000003 0.000001 0.000000 0.000000 6 C 0.010191 0.006958 -0.000160 -0.000015 7 H 0.001303 0.000128 0.000029 -0.000003 8 H 0.002146 0.000047 -0.000002 0.000001 9 C -0.107459 -0.165097 0.001387 0.001754 10 H 0.002662 0.010751 -0.000002 0.000327 11 H 0.002898 0.003509 0.000085 -0.000338 12 C 0.330303 0.419112 -0.052424 -0.053927 13 H 0.601986 -0.078670 0.001257 0.001411 14 C -0.078670 5.874440 0.391873 0.392213 15 H 0.001257 0.391873 0.440125 -0.004718 16 H 0.001411 0.392213 -0.004718 0.438090 Mulliken atomic charges: 1 1 C -0.418855 2 H 0.211699 3 H 0.217009 4 C -0.219752 5 H 0.227788 6 C -0.473873 7 H 0.233704 8 H 0.234123 9 C -0.508816 10 H 0.288365 11 H 0.264635 12 C 0.119259 13 H 0.232128 14 C -0.855164 15 H 0.222547 16 H 0.225204 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009854 2 H 0.000000 3 H 0.000000 4 C 0.008035 5 H 0.000000 6 C -0.006046 7 H 0.000000 8 H 0.000000 9 C 0.044183 10 H 0.000000 11 H 0.000000 12 C 0.351387 13 H 0.000000 14 C -0.407414 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 951.9032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8487 Y= -0.6165 Z= -1.6101 Tot= 3.3298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1917 YY= -37.8055 ZZ= -39.7010 XY= -1.3010 XZ= -4.6047 YZ= -2.2061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2923 YY= 5.0938 ZZ= 3.1984 XY= -1.3010 XZ= -4.6047 YZ= -2.2061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.6679 YYY= -0.2440 ZZZ= -2.2757 XYY= -6.7365 XXY= 3.4992 XXZ= -4.8439 XZZ= 3.9748 YZZ= -1.8461 YYZ= -1.6813 XYZ= -2.0064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.0751 YYYY= -102.0050 ZZZZ= -82.5129 XXXY= 15.4799 XXXZ= -39.7657 YYYX= -2.3907 YYYZ= -4.5751 ZZZX= 0.0225 ZZZY= -2.1211 XXYY= -211.2189 XXZZ= -212.6685 YYZZ= -29.9025 XXYZ= -15.3434 YYXZ= -5.3771 ZZXY= -3.7349 N-N= 2.108616685099D+02 E-N=-9.593398077903D+02 KE= 2.312765869903D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024249783 0.041548300 -0.025741608 2 1 -0.003481718 -0.002953389 0.002707602 3 1 -0.002303118 -0.004454588 0.002336684 4 6 -0.012830485 -0.051163291 0.030978396 5 1 0.002595010 0.003041687 -0.003224500 6 6 -0.029075776 0.020480623 -0.010384806 7 1 0.001455520 -0.006816204 0.006699978 8 1 0.003804171 -0.007286976 -0.008149147 9 6 0.018489076 -0.043074287 0.002586253 10 1 0.006985326 0.009382392 0.003704927 11 1 0.001752555 0.008891148 -0.012015742 12 6 -0.029822732 0.026358245 0.004369211 13 1 -0.010967016 -0.027129944 -0.012738393 14 6 0.021736830 0.031584889 0.017969194 15 1 0.004799367 -0.002006232 0.004016286 16 1 0.002613209 0.003597626 -0.003114337 ------------------------------------------------------------------- Cartesian Forces: Max 0.051163291 RMS 0.017954034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047876837 RMS 0.011611524 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02772 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 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 --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.89870028D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.06615761 RMS(Int)= 0.00207650 Iteration 2 RMS(Cart)= 0.00284578 RMS(Int)= 0.00074724 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00074723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00206 0.00000 0.00432 0.00432 2.02633 R2 2.02201 0.00189 0.00000 0.00398 0.00398 2.02599 R3 2.56096 -0.04335 0.00000 -0.06431 -0.06431 2.49665 R4 2.02201 0.00275 0.00000 0.00579 0.00579 2.02779 R5 2.91018 -0.00946 0.00000 -0.02537 -0.02537 2.88480 R6 2.02201 0.00920 0.00000 0.01932 0.01932 2.04133 R7 2.02201 0.01147 0.00000 0.02411 0.02411 2.04611 R8 2.91018 0.01312 0.00000 0.03520 0.03520 2.94537 R9 2.02201 0.00563 0.00000 0.01183 0.01183 2.03384 R10 2.02201 0.01376 0.00000 0.02891 0.02891 2.05092 R11 2.91018 -0.01368 0.00000 -0.03670 -0.03670 2.87348 R12 2.02201 0.02172 0.00000 0.04563 0.04563 2.06764 R13 2.56096 0.04788 0.00000 0.07103 0.07103 2.63199 R14 2.02201 0.00533 0.00000 0.01120 0.01120 2.03321 R15 2.02201 0.00539 0.00000 0.01133 0.01133 2.03334 A1 2.09440 -0.00676 0.00000 -0.03015 -0.03015 2.06424 A2 2.09440 0.00304 0.00000 0.01357 0.01357 2.10796 A3 2.09440 0.00372 0.00000 0.01658 0.01658 2.11097 A4 2.09440 -0.00328 0.00000 -0.00655 -0.00655 2.08784 A5 2.09440 0.01506 0.00000 0.05101 0.05101 2.14540 A6 2.09440 -0.01178 0.00000 -0.04446 -0.04446 2.04994 A7 1.91063 -0.00448 0.00000 -0.01963 -0.01979 1.89084 A8 1.91063 -0.00306 0.00000 -0.00721 -0.00760 1.90303 A9 1.91063 0.01056 0.00000 0.04000 0.03988 1.95052 A10 1.91063 0.00022 0.00000 -0.01331 -0.01348 1.89715 A11 1.91063 -0.00156 0.00000 -0.00154 -0.00137 1.90926 A12 1.91063 -0.00169 0.00000 0.00170 0.00158 1.91221 A13 1.91063 0.00303 0.00000 0.04351 0.04438 1.95502 A14 1.91063 -0.00346 0.00000 0.00117 0.00231 1.91294 A15 1.91063 0.02094 0.00000 0.07538 0.07525 1.98589 A16 1.91063 0.00178 0.00000 -0.00981 -0.01236 1.89827 A17 1.91063 -0.01285 0.00000 -0.06077 -0.06351 1.84713 A18 1.91063 -0.00943 0.00000 -0.04947 -0.05059 1.86005 A19 2.09440 -0.03611 0.00000 -0.14760 -0.14761 1.94679 A20 2.09440 0.02511 0.00000 0.08503 0.08503 2.17942 A21 2.09440 0.01100 0.00000 0.06258 0.06257 2.15697 A22 2.09971 0.00002 0.00000 -0.00181 -0.00227 2.09744 A23 2.09971 -0.00027 0.00000 -0.00313 -0.00360 2.09611 A24 2.07171 -0.00030 0.00000 -0.00329 -0.00376 2.06795 D1 -3.14159 0.00053 0.00000 0.00777 0.00776 -3.13383 D2 0.00000 0.00064 0.00000 0.00991 0.00992 0.00992 D3 0.00000 0.00032 0.00000 0.00463 0.00461 0.00461 D4 3.14159 0.00043 0.00000 0.00676 0.00677 -3.13482 D5 -0.52360 0.00286 0.00000 0.03646 0.03629 -0.48731 D6 1.57080 -0.00148 0.00000 0.00372 0.00383 1.57463 D7 -2.61799 0.00104 0.00000 0.02588 0.02597 -2.59202 D8 2.61799 0.00296 0.00000 0.03860 0.03840 2.65639 D9 -1.57080 -0.00138 0.00000 0.00586 0.00595 -1.56485 D10 0.52360 0.00115 0.00000 0.02801 0.02809 0.55169 D11 1.04720 0.00034 0.00000 -0.00264 -0.00349 1.04371 D12 -1.04720 -0.00157 0.00000 -0.01799 -0.01775 -1.06494 D13 3.14159 -0.00072 0.00000 -0.00427 -0.00376 3.13784 D14 -1.04720 0.00031 0.00000 -0.00215 -0.00303 -1.05022 D15 3.14159 -0.00160 0.00000 -0.01749 -0.01728 3.12431 D16 1.04720 -0.00075 0.00000 -0.00378 -0.00329 1.04391 D17 3.14159 0.00203 0.00000 0.01405 0.01333 -3.12827 D18 1.04720 0.00012 0.00000 -0.00129 -0.00093 1.04627 D19 -1.04720 0.00097 0.00000 0.01243 0.01306 -1.03414 D20 0.52360 -0.00223 0.00000 -0.02306 -0.02276 0.50084 D21 -2.61799 -0.00241 0.00000 -0.02675 -0.02628 -2.64428 D22 2.61799 0.00643 0.00000 0.03918 0.03690 2.65489 D23 -0.52360 0.00625 0.00000 0.03548 0.03338 -0.49022 D24 -1.57080 -0.00504 0.00000 -0.04035 -0.03863 -1.60943 D25 1.57080 -0.00522 0.00000 -0.04405 -0.04215 1.52864 D26 1.65499 0.00342 0.00000 0.05169 0.05177 1.70676 D27 -1.65499 -0.00043 0.00000 -0.00558 -0.00542 -1.66041 D28 -1.48660 0.00324 0.00000 0.04800 0.04783 -1.43877 D29 1.48660 -0.00061 0.00000 -0.00928 -0.00935 1.47725 Item Value Threshold Converged? Maximum Force 0.047877 0.000450 NO RMS Force 0.011612 0.000300 NO Maximum Displacement 0.258778 0.001800 NO RMS Displacement 0.065479 0.001200 NO Predicted change in Energy=-1.538223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.069086 -2.620655 0.281976 2 1 0 -3.654548 -3.449270 0.821751 3 1 0 -5.136201 -2.533665 0.226235 4 6 0 -3.283598 -1.729156 -0.295717 5 1 0 -3.718257 -0.903198 -0.825177 6 6 0 -1.759995 -1.813743 -0.252117 7 1 0 -1.474195 -2.334068 0.650361 8 1 0 -1.413330 -2.382861 -1.105517 9 6 0 -1.102328 -0.400727 -0.265167 10 1 0 -1.410547 0.195491 0.576181 11 1 0 -1.373136 0.118525 -1.178904 12 6 0 0.417205 -0.431131 -0.217641 13 1 0 0.815243 -1.342969 -0.672920 14 6 0 1.216993 0.569581 0.328959 15 1 0 1.596608 0.471584 1.330911 16 1 0 1.629229 1.336456 -0.303283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.072106 1.840725 0.000000 4 C 1.321170 2.084499 2.086099 0.000000 5 H 2.073288 3.032971 2.403010 1.073062 0.000000 6 C 2.503650 2.723505 3.485094 1.526573 2.234341 7 H 2.636531 2.454993 3.691885 2.129536 3.043093 8 H 3.005781 3.142396 3.956776 2.140330 2.753304 9 C 3.745543 4.121752 4.589448 2.554133 2.721980 10 H 3.883949 4.287206 4.631550 2.823613 2.914866 11 H 4.111620 4.683655 4.813438 2.800680 2.582370 12 C 5.017014 5.173845 5.954662 3.922615 4.206423 13 H 5.138188 5.162324 6.135628 4.134238 4.557324 14 C 6.174337 6.334502 7.071334 5.092124 5.278049 15 H 6.539288 6.573202 7.455371 5.595140 5.898011 16 H 6.962187 7.217145 7.812124 5.790846 5.820999 6 7 8 9 10 6 C 0.000000 7 H 1.080225 0.000000 8 H 1.082757 1.757610 0.000000 9 C 1.558625 2.171240 2.175263 0.000000 10 H 2.201185 2.531447 3.078314 1.076262 0.000000 11 H 2.177671 3.061312 2.502785 1.085299 1.757170 12 C 2.579341 2.819927 2.819296 1.520580 2.088896 13 H 2.651519 2.823983 2.497009 2.175124 2.980144 14 C 3.857504 3.972023 4.206333 2.583357 2.665526 15 H 4.358380 4.214814 4.810797 3.254635 3.112688 16 H 4.627441 4.900349 4.871762 3.237385 3.363851 11 12 13 14 15 11 H 0.000000 12 C 2.105105 0.000000 13 H 2.679736 1.094148 0.000000 14 C 3.030820 1.392788 2.196135 0.000000 15 H 3.904254 2.145670 2.813978 1.075927 0.000000 16 H 3.356227 2.144924 2.824627 1.075996 1.849233 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 -3.058105 -0.147373 0.351155 2 1 0 -3.096512 -1.176495 0.649880 3 1 0 -3.946901 0.443834 0.450778 4 6 0 -1.942585 0.377538 -0.123792 5 1 0 -1.922930 1.411400 -0.410507 6 6 0 -0.654557 -0.424256 -0.292706 7 1 0 -0.651042 -1.219647 0.438203 8 1 0 -0.638623 -0.862481 -1.282690 9 6 0 0.609876 0.465464 -0.095433 10 1 0 0.640612 0.911426 0.883605 11 1 0 0.618806 1.255605 -0.839390 12 6 0 1.920885 -0.289458 -0.248767 13 1 0 1.817867 -1.139174 -0.930333 14 6 0 3.113043 0.047659 0.387604 15 1 0 3.405842 -0.458438 1.290795 16 1 0 3.841534 0.656528 -0.118703 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8165069 1.2623879 1.2437707 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 209.3150010269 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RHF) = -231.495351058 A.U. after 15 cycles Convg = 0.7289D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005416546 0.009208647 -0.004797213 2 1 -0.002686909 -0.001980446 0.001811205 3 1 -0.000601344 -0.002591945 0.001084767 4 6 0.001693073 -0.007810680 0.006151206 5 1 0.001182839 0.001457867 -0.002549456 6 6 -0.007105532 0.010870162 -0.003240678 7 1 0.002442345 -0.002548753 0.000663743 8 1 0.002202150 -0.000956554 -0.001603364 9 6 0.006839250 -0.017034783 0.008906375 10 1 -0.002764052 0.004283522 0.000329628 11 1 0.001384213 0.004472873 -0.003505002 12 6 -0.004792901 0.005717998 0.001012704 13 1 -0.001346852 -0.007890731 -0.004844796 14 6 -0.004050330 0.010195011 0.003152699 15 1 0.000426885 -0.002853384 -0.000407643 16 1 0.001760620 -0.002538805 -0.002164175 ------------------------------------------------------------------- Cartesian Forces: Max 0.017034783 RMS 0.005094493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008151274 RMS 0.002697303 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.20D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00237 0.01239 0.01346 Eigenvalues --- 0.02679 0.02681 0.02707 0.02796 0.03833 Eigenvalues --- 0.04094 0.05105 0.05317 0.09078 0.09541 Eigenvalues --- 0.12648 0.12933 0.15283 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16480 0.21676 0.22002 Eigenvalues --- 0.22024 0.24178 0.27871 0.28519 0.30298 Eigenvalues --- 0.36167 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37444 Eigenvalues --- 0.53829 0.573291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26729798D-03. Quartic linear search produced a step of 0.18726. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.07719507 RMS(Int)= 0.00294237 Iteration 2 RMS(Cart)= 0.00436434 RMS(Int)= 0.00094608 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00094606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 0.00140 0.00081 0.00369 0.00450 2.03083 R2 2.02599 0.00033 0.00075 0.00057 0.00132 2.02730 R3 2.49665 -0.00523 -0.01204 -0.00444 -0.01648 2.48017 R4 2.02779 0.00190 0.00108 0.00500 0.00609 2.03388 R5 2.88480 -0.00514 -0.00475 -0.01698 -0.02173 2.86308 R6 2.04133 0.00243 0.00362 0.00519 0.00881 2.05014 R7 2.04611 0.00247 0.00451 0.00483 0.00935 2.05546 R8 2.94537 -0.00621 0.00659 -0.02748 -0.02089 2.92449 R9 2.03384 0.00342 0.00222 0.00887 0.01108 2.04492 R10 2.05092 0.00475 0.00541 0.01103 0.01644 2.06736 R11 2.87348 -0.00815 -0.00687 -0.02731 -0.03418 2.83930 R12 2.06764 0.00810 0.00855 0.01921 0.02775 2.09539 R13 2.63199 0.00261 0.01330 -0.00154 0.01176 2.64375 R14 2.03321 0.00003 0.00210 -0.00104 0.00106 2.03426 R15 2.03334 0.00014 0.00212 -0.00074 0.00138 2.03472 A1 2.06424 -0.00426 -0.00565 -0.02510 -0.03075 2.03349 A2 2.10796 0.00283 0.00254 0.01745 0.01999 2.12796 A3 2.11097 0.00143 0.00310 0.00766 0.01076 2.12173 A4 2.08784 -0.00003 -0.00123 0.00429 0.00302 2.09086 A5 2.14540 0.00442 0.00955 0.01615 0.02566 2.17106 A6 2.04994 -0.00439 -0.00832 -0.02047 -0.02884 2.02110 A7 1.89084 0.00146 -0.00371 0.02016 0.01641 1.90726 A8 1.90303 0.00092 -0.00142 0.00816 0.00666 1.90970 A9 1.95052 -0.00116 0.00747 -0.00729 0.00016 1.95067 A10 1.89715 -0.00096 -0.00252 -0.01237 -0.01501 1.88214 A11 1.90926 -0.00013 -0.00026 -0.00162 -0.00192 1.90734 A12 1.91221 -0.00012 0.00030 -0.00701 -0.00676 1.90546 A13 1.95502 0.00088 0.00831 0.02257 0.03011 1.98512 A14 1.91294 0.00145 0.00043 -0.00133 -0.00058 1.91236 A15 1.98589 0.00104 0.01409 0.00179 0.01508 2.00097 A16 1.89827 -0.00151 -0.00231 -0.02340 -0.02592 1.87235 A17 1.84713 0.00115 -0.01189 0.03747 0.02396 1.87108 A18 1.86005 -0.00337 -0.00947 -0.04057 -0.05012 1.80993 A19 1.94679 -0.00474 -0.02764 -0.01474 -0.04252 1.90427 A20 2.17942 -0.00010 0.01592 -0.00995 0.00582 2.18524 A21 2.15697 0.00484 0.01172 0.02459 0.03614 2.19311 A22 2.09744 -0.00211 -0.00042 -0.02188 -0.02637 2.07106 A23 2.09611 -0.00152 -0.00067 -0.01775 -0.02249 2.07362 A24 2.06795 0.00261 -0.00070 0.00992 0.00483 2.07279 D1 -3.13383 0.00024 0.00145 0.00261 0.00398 -3.12985 D2 0.00992 0.00052 0.00186 0.01986 0.02180 0.03173 D3 0.00461 0.00030 0.00086 0.00549 0.00627 0.01088 D4 -3.13482 0.00058 0.00127 0.02274 0.02409 -3.11073 D5 -0.48731 0.00069 0.00679 0.11549 0.12232 -0.36499 D6 1.57463 0.00089 0.00072 0.11672 0.11752 1.69215 D7 -2.59202 0.00060 0.00486 0.10873 0.11365 -2.47837 D8 2.65639 0.00095 0.00719 0.13236 0.13946 2.79586 D9 -1.56485 0.00115 0.00111 0.13359 0.13467 -1.43018 D10 0.55169 0.00087 0.00526 0.12560 0.13079 0.68248 D11 1.04371 -0.00080 -0.00065 -0.01065 -0.01173 1.03198 D12 -1.06494 -0.00047 -0.00332 0.00500 0.00173 -1.06322 D13 3.13784 0.00212 -0.00070 0.05644 0.05608 -3.08927 D14 -1.05022 -0.00181 -0.00057 -0.03016 -0.03113 -1.08135 D15 3.12431 -0.00148 -0.00324 -0.01451 -0.01767 3.10664 D16 1.04391 0.00111 -0.00062 0.03693 0.03668 1.08059 D17 -3.12827 -0.00049 0.00250 -0.00990 -0.00782 -3.13609 D18 1.04627 -0.00016 -0.00017 0.00575 0.00563 1.05190 D19 -1.03414 0.00243 0.00245 0.05719 0.05999 -0.97415 D20 0.50084 -0.00110 -0.00426 -0.09176 -0.09641 0.40443 D21 -2.64428 -0.00161 -0.00492 -0.12289 -0.12757 -2.77185 D22 2.65489 0.00150 0.00691 -0.03536 -0.02896 2.62593 D23 -0.49022 0.00099 0.00625 -0.06650 -0.06012 -0.55034 D24 -1.60943 -0.00122 -0.00723 -0.06312 -0.07040 -1.67983 D25 1.52864 -0.00173 -0.00789 -0.09425 -0.10156 1.42708 D26 1.70676 0.00213 0.00969 0.06543 0.07481 1.78157 D27 -1.66041 -0.00276 -0.00101 -0.08557 -0.08545 -1.74586 D28 -1.43877 0.00153 0.00896 0.03058 0.03841 -1.40036 D29 1.47725 -0.00336 -0.00175 -0.12042 -0.12185 1.35540 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.002697 0.000300 NO Maximum Displacement 0.220074 0.001800 NO RMS Displacement 0.077037 0.001200 NO Predicted change in Energy=-2.870444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074600 -2.595422 0.272548 2 1 0 -3.709411 -3.398454 0.886300 3 1 0 -5.139721 -2.515566 0.172313 4 6 0 -3.263345 -1.753754 -0.324095 5 1 0 -3.666641 -0.955119 -0.922358 6 6 0 -1.751609 -1.829517 -0.258000 7 1 0 -1.459737 -2.410719 0.610326 8 1 0 -1.376124 -2.339860 -1.142114 9 6 0 -1.109837 -0.423952 -0.171437 10 1 0 -1.429947 0.148861 0.689034 11 1 0 -1.372076 0.154125 -1.062446 12 6 0 0.392650 -0.419928 -0.174078 13 1 0 0.757275 -1.354604 -0.646248 14 6 0 1.197243 0.620274 0.303253 15 1 0 1.658378 0.514339 1.270183 16 1 0 1.627559 1.309489 -0.403251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074669 0.000000 3 H 1.072804 1.826213 0.000000 4 C 1.312449 2.090232 2.085082 0.000000 5 H 2.069982 3.040223 2.408996 1.076283 0.000000 6 C 2.502874 2.757531 3.483552 1.515075 2.207553 7 H 2.643050 2.472411 3.707442 2.134888 3.055866 8 H 3.057508 3.267923 3.990396 2.138757 2.685567 9 C 3.701651 4.089529 4.553348 2.535601 2.717217 10 H 3.833894 4.221175 4.596585 2.829792 2.969538 11 H 4.079933 4.677773 4.779856 2.786048 2.552465 12 C 4.988844 5.179085 5.926112 3.894598 4.162234 13 H 5.072556 5.145611 6.065677 4.053207 4.450490 14 C 6.175271 6.369095 7.071616 5.091799 5.257504 15 H 6.597949 6.653606 7.523284 5.648834 5.943263 16 H 6.944037 7.232629 7.794768 5.771539 5.781564 6 7 8 9 10 6 C 0.000000 7 H 1.084885 0.000000 8 H 1.087703 1.755864 0.000000 9 C 1.547571 2.163522 2.164214 0.000000 10 H 2.216827 2.560964 3.090265 1.082126 0.000000 11 H 2.173940 3.063377 2.495260 1.094002 1.752444 12 C 2.567456 2.830172 2.784204 1.502494 2.095314 13 H 2.582785 2.758532 2.401667 2.139548 2.971082 14 C 3.874559 4.042370 4.180155 2.576501 2.696884 15 H 4.411011 4.325970 4.813921 3.259092 3.163710 16 H 4.614460 4.939503 4.783908 3.248368 3.447969 11 12 13 14 15 11 H 0.000000 12 C 2.057424 0.000000 13 H 2.642654 1.108835 0.000000 14 C 2.946834 1.399012 2.235009 0.000000 15 H 3.841168 2.135606 2.824472 1.076487 0.000000 16 H 3.281344 2.137383 2.813154 1.076726 1.852997 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 3.048110 0.086255 0.360893 2 1 0 3.118674 1.060084 0.809883 3 1 0 3.936350 -0.515074 0.379374 4 6 0 1.935117 -0.348726 -0.181842 5 1 0 1.899662 -1.334467 -0.612473 6 6 0 0.656892 0.459017 -0.277463 7 1 0 0.678414 1.252448 0.462117 8 1 0 0.593779 0.921081 -1.260118 9 6 0 -0.595929 -0.419970 -0.047682 10 1 0 -0.611490 -0.912996 0.915480 11 1 0 -0.641382 -1.200419 -0.812975 12 6 0 -1.904576 0.302713 -0.198216 13 1 0 -1.754286 1.196345 -0.837239 14 6 0 -3.123861 -0.115017 0.345917 15 1 0 -3.485351 0.370420 1.236141 16 1 0 -3.828887 -0.623052 -0.289831 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4242742 1.2670394 1.2487460 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 209.8986797183 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. Restarting incremental Fock formation. SCF Done: E(RHF) = -231.517107387 A.U. after 20 cycles Convg = 0.3552D-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 -0.003391819 -0.001491337 0.002495607 2 1 -0.000316368 -0.000219265 -0.000283513 3 1 -0.000496587 -0.000109174 0.000839286 4 6 0.005075446 0.000208044 -0.003184091 5 1 -0.000105734 -0.000313831 -0.001255221 6 6 -0.004785139 0.005613492 0.004311113 7 1 0.000358437 -0.000399121 -0.001044980 8 1 0.000484751 0.001353367 -0.000267799 9 6 0.005451133 -0.017525037 0.041267117 10 1 -0.010448740 0.001753607 0.001788806 11 1 0.003290438 -0.001066111 0.002236875 12 6 0.001318046 -0.015520456 -0.006542038 13 1 0.004080683 0.034046835 -0.043490253 14 6 -0.005528457 -0.013502027 -0.010979625 15 1 -0.036101216 0.034887003 0.021445258 16 1 0.041115127 -0.027715988 -0.007336540 ------------------------------------------------------------------- Cartesian Forces: Max 0.043490253 RMS 0.015469297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048865308 RMS 0.011960532 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 7.58D+00 RLast= 4.45D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00008 0.00237 0.00239 0.00667 0.01270 Eigenvalues --- 0.01462 0.02682 0.02691 0.03463 0.04053 Eigenvalues --- 0.05042 0.05260 0.08030 0.09270 0.11390 Eigenvalues --- 0.12670 0.12960 0.15382 0.15998 0.16000 Eigenvalues --- 0.16000 0.16445 0.20805 0.21864 0.21976 Eigenvalues --- 0.23780 0.26273 0.28490 0.29785 0.34761 Eigenvalues --- 0.36983 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37439 0.53589 Eigenvalues --- 0.56657 6.190651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.09627137D-02. Quartic linear search produced a step of 0.02677. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.11458586 RMS(Int)= 0.01176227 Iteration 2 RMS(Cart)= 0.01435323 RMS(Int)= 0.00478558 Iteration 3 RMS(Cart)= 0.00034504 RMS(Int)= 0.00477402 Iteration 4 RMS(Cart)= 0.00000868 RMS(Int)= 0.00477401 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00477401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 -0.00011 0.00012 0.01388 0.01401 2.04484 R2 2.02730 0.00041 0.00004 0.00390 0.00393 2.03124 R3 2.48017 0.00515 -0.00044 -0.04745 -0.04789 2.43228 R4 2.03388 0.00050 0.00016 0.01884 0.01900 2.05288 R5 2.86308 -0.00080 -0.00058 -0.06614 -0.06672 2.79636 R6 2.05014 -0.00053 0.00024 0.02634 0.02658 2.07671 R7 2.05546 -0.00025 0.00025 0.02771 0.02796 2.08342 R8 2.92449 -0.00299 -0.00056 -0.06812 -0.06868 2.85581 R9 2.04492 0.00544 0.00030 0.03453 0.03483 2.07975 R10 2.06736 -0.00317 0.00044 0.04957 0.05001 2.11737 R11 2.83930 0.00500 -0.00092 -0.10367 -0.10459 2.73471 R12 2.09539 -0.00884 0.00074 0.08364 0.08439 2.17978 R13 2.64375 -0.00394 0.00031 0.03192 0.03223 2.67598 R14 2.03426 0.00036 0.00003 0.00253 0.00256 2.03682 R15 2.03472 0.00350 0.00004 0.00377 0.00381 2.03852 A1 2.03349 -0.00064 -0.00082 -0.09079 -0.09161 1.94188 A2 2.12796 -0.00001 0.00054 0.05935 0.05988 2.18784 A3 2.12173 0.00066 0.00029 0.03144 0.03173 2.15346 A4 2.09086 -0.00079 0.00008 0.00873 0.00873 2.09959 A5 2.17106 0.00174 0.00069 0.07576 0.07638 2.24744 A6 2.02110 -0.00095 -0.00077 -0.08485 -0.08568 1.93543 A7 1.90726 0.00017 0.00044 0.04538 0.04573 1.95299 A8 1.90970 -0.00053 0.00018 0.02018 0.02032 1.93002 A9 1.95067 0.00178 0.00000 -0.00428 -0.00427 1.94640 A10 1.88214 0.00025 -0.00040 -0.03835 -0.03941 1.84273 A11 1.90734 -0.00048 -0.00005 -0.00682 -0.00723 1.90011 A12 1.90546 -0.00123 -0.00018 -0.01758 -0.01786 1.88759 A13 1.98512 -0.00707 0.00081 0.06752 0.06264 2.04776 A14 1.91236 0.00167 -0.00002 0.01031 0.01115 1.92351 A15 2.00097 0.00399 0.00040 0.03784 0.03319 2.03416 A16 1.87235 0.00008 -0.00069 -0.06793 -0.06697 1.80538 A17 1.87108 0.00670 0.00064 0.05808 0.05200 1.92308 A18 1.80993 -0.00539 -0.00134 -0.13078 -0.13097 1.67896 A19 1.90427 0.01295 -0.00114 -0.11646 -0.11777 1.78650 A20 2.18524 -0.00614 0.00016 0.01134 0.01125 2.19649 A21 2.19311 -0.00679 0.00097 0.10369 0.10415 2.29725 A22 2.07106 0.02097 -0.00071 -0.07135 -0.08974 1.98133 A23 2.07362 -0.01027 -0.00060 -0.06469 -0.08291 1.99071 A24 2.07279 -0.00819 0.00013 0.01800 -0.00571 2.06708 D1 -3.12985 -0.00011 0.00011 0.01452 0.01436 -3.11549 D2 0.03173 -0.00049 0.00058 0.03850 0.03935 0.07107 D3 0.01088 -0.00035 0.00017 0.01912 0.01902 0.02990 D4 -3.11073 -0.00072 0.00065 0.04309 0.04400 -3.06672 D5 -0.36499 0.00111 0.00327 -0.01311 -0.00963 -0.37463 D6 1.69215 0.00121 0.00315 -0.02126 -0.01780 1.67435 D7 -2.47837 0.00045 0.00304 -0.03249 -0.02938 -2.50776 D8 2.79586 0.00075 0.00373 0.00911 0.01266 2.80852 D9 -1.43018 0.00085 0.00361 0.00096 0.00449 -1.42569 D10 0.68248 0.00009 0.00350 -0.01026 -0.00709 0.67539 D11 1.03198 -0.00259 -0.00031 -0.05600 -0.05761 0.97437 D12 -1.06322 0.00082 0.00005 -0.02139 -0.02141 -1.08462 D13 -3.08927 0.00401 0.00150 0.11326 0.11601 -2.97326 D14 -1.08135 -0.00363 -0.00083 -0.10566 -0.10758 -1.18893 D15 3.10664 -0.00022 -0.00047 -0.07105 -0.07137 3.03527 D16 1.08059 0.00297 0.00098 0.06360 0.06604 1.14663 D17 -3.13609 -0.00295 -0.00021 -0.04531 -0.04692 3.10018 D18 1.05190 0.00046 0.00015 -0.01070 -0.01071 1.04119 D19 -0.97415 0.00366 0.00161 0.12395 0.12671 -0.84744 D20 0.40443 0.00102 -0.00258 -0.04173 -0.04637 0.35805 D21 -2.77185 0.00144 -0.00342 -0.08334 -0.08616 -2.85801 D22 2.62593 0.00004 -0.00078 0.12287 0.12191 2.74784 D23 -0.55034 0.00046 -0.00161 0.08126 0.08213 -0.46822 D24 -1.67983 0.00041 -0.00188 0.01212 0.00849 -1.67134 D25 1.42708 0.00083 -0.00272 -0.02949 -0.03130 1.39579 D26 1.78157 -0.04887 0.00200 0.10709 0.10327 1.88484 D27 -1.74586 -0.04364 -0.00229 -0.22024 -0.21368 -1.95953 D28 -1.40036 -0.04800 0.00103 0.05406 0.04623 -1.35412 D29 1.35540 -0.04278 -0.00326 -0.27327 -0.27071 1.08469 Item Value Threshold Converged? Maximum Force 0.048865 0.000450 NO RMS Force 0.011961 0.000300 NO Maximum Displacement 0.311499 0.001800 NO RMS Displacement 0.118581 0.001200 NO Predicted change in Energy=-9.196626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074030 -2.583091 0.198879 2 1 0 -3.861260 -3.439060 0.825731 3 1 0 -5.128770 -2.486834 0.015475 4 6 0 -3.195159 -1.773766 -0.279894 5 1 0 -3.503315 -0.923951 -0.882379 6 6 0 -1.720466 -1.841011 -0.177536 7 1 0 -1.396295 -2.459565 0.670989 8 1 0 -1.291154 -2.318977 -1.073495 9 6 0 -1.110971 -0.464974 -0.040250 10 1 0 -1.466525 0.164623 0.789457 11 1 0 -1.335973 0.150455 -0.949132 12 6 0 0.329763 -0.382000 -0.148148 13 1 0 0.592437 -1.358579 -0.702978 14 6 0 1.130345 0.712365 0.260118 15 1 0 1.709789 0.514195 1.147086 16 1 0 1.601642 1.240363 -0.553992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082081 0.000000 3 H 1.074886 1.780402 0.000000 4 C 1.287107 2.106965 2.081960 0.000000 5 H 2.060966 3.061297 2.427107 1.086339 0.000000 6 C 2.496323 2.853647 3.474316 1.479770 2.125171 7 H 2.721839 2.656955 3.789698 2.147187 3.034896 8 H 3.071333 3.386309 3.992659 2.133610 2.622265 9 C 3.650112 4.142367 4.498192 2.472693 2.577431 10 H 3.833770 4.326962 4.587080 2.808744 2.851060 11 H 4.035735 4.734114 4.719223 2.758093 2.419954 12 C 4.935445 5.278137 5.852578 3.792024 3.940214 13 H 4.908023 5.147890 5.875486 3.833701 4.122653 14 C 6.160300 6.516929 7.033579 5.018212 5.045159 15 H 6.629090 6.838719 7.553317 5.597281 5.776110 16 H 6.884683 7.324202 7.714579 5.671808 5.554519 6 7 8 9 10 6 C 0.000000 7 H 1.098949 0.000000 8 H 1.102498 1.753295 0.000000 9 C 1.511228 2.136741 2.130114 0.000000 10 H 2.241011 2.627799 3.109600 1.100556 0.000000 11 H 2.170054 3.072561 2.472967 1.120466 1.743541 12 C 2.516548 2.822505 2.689891 1.447149 2.098702 13 H 2.420403 2.656127 2.146523 2.034536 2.964259 14 C 3.852064 4.076010 4.102586 2.549479 2.706281 15 H 4.366723 4.326393 4.686523 3.213289 3.215443 16 H 4.546756 4.917079 4.615956 3.245054 3.517914 11 12 13 14 15 11 H 0.000000 12 C 1.923476 0.000000 13 H 2.461003 1.153490 0.000000 14 C 2.803703 1.416068 2.346424 0.000000 15 H 3.715253 2.094103 2.859807 1.077840 0.000000 16 H 3.158104 2.101059 2.791987 1.078739 1.852749 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 3.043561 -0.013759 0.278936 2 1 0 3.286835 0.870049 0.853915 3 1 0 3.905648 -0.641893 0.146146 4 6 0 1.881675 -0.295684 -0.197702 5 1 0 1.723387 -1.220912 -0.744540 6 6 0 0.644117 0.514829 -0.162533 7 1 0 0.668075 1.264867 0.640311 8 1 0 0.528323 1.086247 -1.098254 9 6 0 -0.581247 -0.351723 0.014617 10 1 0 -0.605128 -1.020466 0.888365 11 1 0 -0.688282 -1.052732 -0.852893 12 6 0 -1.863136 0.299025 -0.151302 13 1 0 -1.586591 1.236719 -0.763505 14 6 0 -3.113568 -0.211321 0.274390 15 1 0 -3.523419 0.308709 1.124878 16 1 0 -3.777260 -0.478787 -0.532860 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1744360 1.2946545 1.2702361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2018490404 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) = -231.513582731 A.U. after 15 cycles Convg = 0.9435D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033100473 -0.034193650 0.022199541 2 1 0.007972035 0.004471350 -0.004018897 3 1 0.001083795 0.006810290 -0.001986511 4 6 0.011244493 0.031730442 -0.027455481 5 1 -0.005564374 -0.006556468 0.001999839 6 6 0.018057689 -0.021154787 0.012370755 7 1 -0.005812201 0.003672529 -0.005675165 8 1 -0.006797700 0.004470287 0.005150091 9 6 -0.017398965 0.027732783 0.031251871 10 1 -0.003686489 -0.009678501 -0.003907757 11 1 -0.004712186 -0.010176937 0.009771140 12 6 0.028604538 -0.025844875 -0.010226329 13 1 0.012410844 0.050409220 -0.025643745 14 6 -0.012211785 -0.032265295 -0.026122897 15 1 -0.022688425 0.032147200 0.022781703 16 1 0.032599205 -0.021573588 -0.000488158 ------------------------------------------------------------------- Cartesian Forces: Max 0.050409220 RMS 0.019778272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043677559 RMS 0.014719042 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 4 3 Trust test=-3.83D-01 RLast= 6.02D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00046 0.00237 0.00239 0.01306 0.01536 Eigenvalues --- 0.02678 0.02683 0.02812 0.03954 0.04113 Eigenvalues --- 0.05103 0.05334 0.09111 0.10136 0.12668 Eigenvalues --- 0.13407 0.14871 0.15458 0.15997 0.16000 Eigenvalues --- 0.16073 0.17053 0.21255 0.21859 0.21890 Eigenvalues --- 0.23962 0.28426 0.29405 0.29996 0.34472 Eigenvalues --- 0.37092 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37350 0.37621 0.54382 Eigenvalues --- 0.58151 4.445611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22414105D-03. Quartic linear search produced a step of -0.61394. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.09477123 RMS(Int)= 0.00466198 Iteration 2 RMS(Cart)= 0.00587191 RMS(Int)= 0.00183803 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00183798 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04484 -0.00430 -0.00860 0.00027 -0.00833 2.03651 R2 2.03124 -0.00011 -0.00242 0.00060 -0.00181 2.02943 R3 2.43228 0.03685 0.02940 0.00772 0.03712 2.46940 R4 2.05288 -0.00466 -0.01167 0.00089 -0.01078 2.04211 R5 2.79636 0.01904 0.04096 0.00338 0.04434 2.84070 R6 2.07671 -0.00816 -0.01632 0.00041 -0.01591 2.06080 R7 2.08342 -0.00877 -0.01717 -0.00005 -0.01722 2.06620 R8 2.85581 0.01476 0.04216 -0.00135 0.04082 2.89663 R9 2.07975 -0.00729 -0.02138 -0.00057 -0.02196 2.05779 R10 2.11737 -0.01257 -0.03070 0.00489 -0.02581 2.09156 R11 2.73471 0.04167 0.06421 0.01235 0.07656 2.81127 R12 2.17978 -0.02752 -0.05181 0.00552 -0.04628 2.13350 R13 2.67598 -0.01917 -0.01979 -0.00263 -0.02242 2.65356 R14 2.03682 0.00064 -0.00157 0.00067 -0.00090 2.03592 R15 2.03852 0.00405 -0.00234 0.00164 -0.00069 2.03783 A1 1.94188 0.01069 0.05624 -0.00433 0.05191 1.99380 A2 2.18784 -0.00752 -0.03676 0.00258 -0.03419 2.15365 A3 2.15346 -0.00317 -0.01948 0.00176 -0.01772 2.13574 A4 2.09959 -0.00225 -0.00536 -0.00321 -0.00855 2.09105 A5 2.24744 -0.01044 -0.04689 0.00391 -0.04296 2.20448 A6 1.93543 0.01272 0.05260 -0.00076 0.05186 1.98728 A7 1.95299 -0.00353 -0.02808 0.00289 -0.02518 1.92781 A8 1.93002 -0.00416 -0.01248 -0.00326 -0.01579 1.91424 A9 1.94640 0.00586 0.00262 0.00404 0.00670 1.95310 A10 1.84273 0.00193 0.02420 -0.00775 0.01654 1.85926 A11 1.90011 -0.00021 0.00444 0.00169 0.00632 1.90643 A12 1.88759 0.00000 0.01097 0.00181 0.01283 1.90043 A13 2.04776 -0.00932 -0.03846 0.00150 -0.03466 2.01310 A14 1.92351 -0.00402 -0.00685 -0.00694 -0.01448 1.90903 A15 2.03416 0.00477 -0.02037 0.01149 -0.00693 2.02722 A16 1.80538 0.00288 0.04111 -0.01600 0.02419 1.82957 A17 1.92308 0.00365 -0.03193 0.00854 -0.02064 1.90244 A18 1.67896 0.00415 0.08041 -0.00467 0.07529 1.75424 A19 1.78650 0.03334 0.07230 0.01107 0.08339 1.86989 A20 2.19649 -0.00744 -0.00691 -0.00134 -0.00823 2.18827 A21 2.29725 -0.02577 -0.06394 -0.00932 -0.07323 2.22402 A22 1.98133 0.03205 0.05509 0.00276 0.06531 2.04664 A23 1.99071 -0.00872 0.05090 -0.02285 0.03554 2.02625 A24 2.06708 -0.01170 0.00351 -0.01174 0.00063 2.06770 D1 -3.11549 -0.00066 -0.00882 0.00022 -0.00853 -3.12402 D2 0.07107 -0.00168 -0.02416 0.00232 -0.02191 0.04917 D3 0.02990 -0.00136 -0.01168 -0.00374 -0.01535 0.01455 D4 -3.06672 -0.00237 -0.02702 -0.00164 -0.02873 -3.09545 D5 -0.37463 0.00247 0.00591 0.11923 0.12502 -0.24961 D6 1.67435 -0.00004 0.01093 0.10926 0.12017 1.79452 D7 -2.50776 0.00105 0.01804 0.11204 0.13009 -2.37767 D8 2.80852 0.00179 -0.00777 0.12124 0.11344 2.92196 D9 -1.42569 -0.00072 -0.00276 0.11127 0.10858 -1.31710 D10 0.67539 0.00036 0.00435 0.11404 0.11850 0.79389 D11 0.97437 -0.00165 0.03537 -0.01374 0.02223 0.99660 D12 -1.08462 0.00413 0.01314 0.01178 0.02482 -1.05980 D13 -2.97326 -0.00106 -0.07122 0.01575 -0.05596 -3.02922 D14 -1.18893 -0.00098 0.06605 -0.02135 0.04525 -1.14368 D15 3.03527 0.00480 0.04382 0.00418 0.04784 3.08310 D16 1.14663 -0.00039 -0.04055 0.00814 -0.03294 1.11369 D17 3.10018 -0.00314 0.02880 -0.01405 0.01540 3.11558 D18 1.04119 0.00264 0.00658 0.01147 0.01799 1.05918 D19 -0.84744 -0.00255 -0.07779 0.01544 -0.06279 -0.91024 D20 0.35805 0.00239 0.02847 -0.04120 -0.01208 0.34598 D21 -2.85801 0.00312 0.05289 -0.03629 0.01703 -2.84097 D22 2.74784 -0.00284 -0.07485 -0.01696 -0.09227 2.65557 D23 -0.46822 -0.00211 -0.05042 -0.01204 -0.06316 -0.53138 D24 -1.67134 0.00284 -0.00521 -0.03441 -0.03946 -1.71080 D25 1.39579 0.00357 0.01921 -0.02950 -0.01035 1.38543 D26 1.88484 -0.04368 -0.06340 0.01041 -0.05101 1.83382 D27 -1.95953 -0.03454 0.13118 -0.03277 0.09615 -1.86338 D28 -1.35412 -0.03977 -0.02839 0.01789 -0.00823 -1.36236 D29 1.08469 -0.03064 0.16620 -0.02529 0.13893 1.22362 Item Value Threshold Converged? Maximum Force 0.043678 0.000450 NO RMS Force 0.014719 0.000300 NO Maximum Displacement 0.253179 0.001800 NO RMS Displacement 0.094339 0.001200 NO Predicted change in Energy=-4.044352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082467 -2.565697 0.269542 2 1 0 -3.781893 -3.342813 0.953007 3 1 0 -5.144557 -2.486310 0.131776 4 6 0 -3.236943 -1.779343 -0.342287 5 1 0 -3.603337 -1.007596 -1.004055 6 6 0 -1.737579 -1.847322 -0.258649 7 1 0 -1.430655 -2.479257 0.575444 8 1 0 -1.339019 -2.312424 -1.164367 9 6 0 -1.110296 -0.458091 -0.097035 10 1 0 -1.455418 0.111810 0.764294 11 1 0 -1.370725 0.166610 -0.972790 12 6 0 0.375111 -0.398782 -0.153475 13 1 0 0.726413 -1.341183 -0.666409 14 6 0 1.163873 0.670746 0.300121 15 1 0 1.694085 0.534169 1.227984 16 1 0 1.613465 1.285677 -0.463170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077673 0.000000 3 H 1.073926 1.806895 0.000000 4 C 1.306750 2.102188 2.088905 0.000000 5 H 2.068645 3.052084 2.419105 1.080637 0.000000 6 C 2.508694 2.807815 3.488299 1.503233 2.177572 7 H 2.670796 2.533102 3.740315 2.143545 3.062866 8 H 3.105921 3.393023 4.023970 2.135909 2.618283 9 C 3.661991 4.069600 4.521204 2.515648 2.709223 10 H 3.783544 4.169235 4.556320 2.823971 2.998947 11 H 4.045050 4.673165 4.743401 2.768942 2.522755 12 C 4.974380 5.212706 5.908119 3.871503 4.113658 13 H 5.049828 5.191711 6.034625 4.000654 4.355688 14 C 6.164380 6.402775 7.056318 5.077678 5.219578 15 H 6.625430 6.715128 7.555923 5.668609 5.951614 16 H 6.914737 7.248336 7.762261 5.738939 5.724218 6 7 8 9 10 6 C 0.000000 7 H 1.090530 0.000000 8 H 1.093387 1.750192 0.000000 9 C 1.532829 2.154059 2.151758 0.000000 10 H 2.228054 2.598058 3.100031 1.088937 0.000000 11 H 2.168063 3.066143 2.486627 1.106807 1.740011 12 C 2.563745 2.849647 2.760828 1.487661 2.110412 13 H 2.548275 2.736852 2.336083 2.116020 2.986384 14 C 3.882179 4.090220 4.160348 2.569796 2.718189 15 H 4.433722 4.389823 4.798558 3.256502 3.211349 16 H 4.592059 4.951779 4.706928 3.254790 3.507517 11 12 13 14 15 11 H 0.000000 12 C 2.009699 0.000000 13 H 2.601019 1.128998 0.000000 14 C 2.880737 1.404203 2.274514 0.000000 15 H 3.790985 2.125680 2.835853 1.077361 0.000000 16 H 3.227602 2.113489 2.780029 1.078372 1.852368 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 3.039059 0.006364 0.366969 2 1 0 3.154820 0.879097 0.988512 3 1 0 3.922621 -0.598942 0.287976 4 6 0 1.923786 -0.301094 -0.240674 5 1 0 1.867440 -1.200165 -0.837559 6 6 0 0.656202 0.506945 -0.237145 7 1 0 0.691867 1.268500 0.542610 8 1 0 0.556045 1.038908 -1.187134 9 6 0 -0.581836 -0.372284 -0.027898 10 1 0 -0.579509 -0.971789 0.881152 11 1 0 -0.653577 -1.107669 -0.851963 12 6 0 -1.898538 0.308173 -0.156007 13 1 0 -1.726122 1.259245 -0.739420 14 6 0 -3.121917 -0.192464 0.317799 15 1 0 -3.527922 0.258109 1.208221 16 1 0 -3.806200 -0.559135 -0.430663 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6703660 1.2729308 1.2556793 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 210.3743720336 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) = -231.521714568 A.U. after 15 cycles Convg = 0.4492D-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 -0.009803987 -0.010054372 0.009819669 2 1 0.003194074 0.001718868 -0.002505887 3 1 0.000408756 0.002872449 -0.000893051 4 6 0.004411153 0.008532016 -0.011480413 5 1 -0.001465429 -0.002625985 0.000801911 6 6 0.004512709 -0.007004514 0.008469458 7 1 -0.002773073 0.001651508 -0.002314110 8 1 -0.002202666 0.003151447 0.001624630 9 6 -0.001712697 0.003852274 0.030688457 10 1 -0.006343287 -0.003646253 0.000551802 11 1 0.001117908 -0.006153802 0.006080395 12 6 0.008854809 -0.021644369 -0.004948067 13 1 0.002689834 0.042824279 -0.035189731 14 6 -0.006798722 -0.021847583 -0.019584188 15 1 -0.031344531 0.033478621 0.022318737 16 1 0.037255150 -0.025104586 -0.003439611 ------------------------------------------------------------------- Cartesian Forces: Max 0.042824279 RMS 0.015144598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046396130 RMS 0.011949128 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 3 5 Trust test= 1.14D+00 RLast= 4.02D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00048 0.00232 0.00237 0.01273 0.01435 Eigenvalues --- 0.02681 0.02683 0.03037 0.03516 0.03982 Eigenvalues --- 0.05071 0.05340 0.09203 0.09944 0.12714 Eigenvalues --- 0.13093 0.13679 0.15742 0.15999 0.16014 Eigenvalues --- 0.16601 0.17049 0.21030 0.21934 0.22278 Eigenvalues --- 0.23994 0.27244 0.28644 0.29564 0.35074 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37368 0.37592 0.54594 Eigenvalues --- 0.58155 2.341151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68346634D-03. Quartic linear search produced a step of 0.41865. Iteration 1 RMS(Cart)= 0.04679585 RMS(Int)= 0.00165519 Iteration 2 RMS(Cart)= 0.00161109 RMS(Int)= 0.00104858 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00104858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03651 -0.00194 0.00238 0.00039 0.00277 2.03927 R2 2.02943 -0.00008 0.00089 0.00036 0.00124 2.03067 R3 2.46940 0.01031 -0.00451 -0.00237 -0.00688 2.46252 R4 2.04211 -0.00187 0.00344 0.00155 0.00500 2.04710 R5 2.84070 0.00350 -0.00937 -0.01409 -0.02346 2.81724 R6 2.06080 -0.00351 0.00447 0.00163 0.00610 2.06690 R7 2.06620 -0.00349 0.00450 0.00066 0.00516 2.07136 R8 2.89663 0.00274 -0.01166 -0.01633 -0.02800 2.86863 R9 2.05779 0.00054 0.00539 0.00051 0.00590 2.06369 R10 2.09156 -0.00855 0.01013 0.00640 0.01653 2.10810 R11 2.81127 0.01250 -0.01173 -0.01150 -0.02324 2.78803 R12 2.13350 -0.01892 0.01595 0.00382 0.01977 2.15327 R13 2.65356 -0.01099 0.00411 -0.01232 -0.00821 2.64535 R14 2.03592 -0.00045 0.00069 -0.00292 -0.00223 2.03369 R15 2.03783 0.00365 0.00130 0.00397 0.00527 2.04310 A1 1.99380 0.00451 -0.01662 -0.00461 -0.02123 1.97256 A2 2.15365 -0.00332 0.01076 0.00364 0.01440 2.16805 A3 2.13574 -0.00119 0.00586 0.00097 0.00684 2.14257 A4 2.09105 -0.00030 0.00008 0.00152 0.00156 2.09261 A5 2.20448 -0.00400 0.01399 0.00355 0.01751 2.22198 A6 1.98728 0.00432 -0.01416 -0.00458 -0.01878 1.96850 A7 1.92781 -0.00122 0.00861 0.00229 0.01090 1.93871 A8 1.91424 -0.00114 0.00190 -0.00205 -0.00017 1.91407 A9 1.95310 0.00159 0.00102 -0.01098 -0.01000 1.94310 A10 1.85926 0.00109 -0.00958 -0.00063 -0.01021 1.84905 A11 1.90643 0.00049 -0.00038 0.01116 0.01073 1.91717 A12 1.90043 -0.00083 -0.00211 0.00074 -0.00140 1.89903 A13 2.01310 -0.00709 0.01171 -0.01079 0.00015 2.01325 A14 1.90903 0.00032 -0.00139 0.01754 0.01636 1.92539 A15 2.02722 0.00074 0.01099 -0.01050 -0.00012 2.02710 A16 1.82957 0.00140 -0.01791 -0.00189 -0.01953 1.81004 A17 1.90244 0.00594 0.01313 -0.00641 0.00587 1.90831 A18 1.75424 -0.00043 -0.02331 0.01775 -0.00541 1.74883 A19 1.86989 0.01795 -0.01439 0.00451 -0.00994 1.85995 A20 2.18827 -0.00574 0.00127 -0.00115 0.00006 2.18832 A21 2.22402 -0.01219 0.01294 -0.00393 0.00894 2.23296 A22 2.04664 0.02660 -0.01023 0.04109 0.02682 2.07346 A23 2.02625 -0.01056 -0.01983 -0.05434 -0.07838 1.94787 A24 2.06770 -0.01004 -0.00213 -0.01519 -0.02269 2.04502 D1 -3.12402 -0.00046 0.00244 -0.00306 -0.00060 -3.12462 D2 0.04917 -0.00116 0.00730 -0.02339 -0.01611 0.03305 D3 0.01455 -0.00064 0.00154 -0.00103 0.00053 0.01508 D4 -3.09545 -0.00135 0.00640 -0.02136 -0.01499 -3.11044 D5 -0.24961 0.00120 0.04831 0.03666 0.08497 -0.16463 D6 1.79452 0.00112 0.04285 0.03603 0.07885 1.87337 D7 -2.37767 0.00034 0.04216 0.02834 0.07047 -2.30720 D8 2.92196 0.00059 0.05279 0.01729 0.07012 2.99207 D9 -1.31710 0.00051 0.04734 0.01665 0.06399 -1.25311 D10 0.79389 -0.00027 0.04664 0.00896 0.05561 0.84950 D11 0.99660 -0.00113 -0.01481 0.01687 0.00188 0.99848 D12 -1.05980 0.00144 0.00143 0.01364 0.01508 -1.04472 D13 -3.02922 0.00133 0.02514 -0.01449 0.01078 -3.01843 D14 -1.14368 -0.00099 -0.02610 0.01351 -0.01274 -1.15642 D15 3.08310 0.00157 -0.00985 0.01028 0.00046 3.08357 D16 1.11369 0.00146 0.01386 -0.01784 -0.00383 1.10985 D17 3.11558 -0.00210 -0.01320 0.00771 -0.00566 3.10992 D18 1.05918 0.00047 0.00305 0.00447 0.00755 1.06672 D19 -0.91024 0.00036 0.02676 -0.02365 0.00325 -0.90699 D20 0.34598 0.00231 -0.02447 0.07742 0.05267 0.39864 D21 -2.84097 0.00256 -0.02894 0.06439 0.03534 -2.80564 D22 2.65557 -0.00141 0.01241 0.04602 0.05855 2.71413 D23 -0.53138 -0.00117 0.00794 0.03299 0.04123 -0.49015 D24 -1.71080 0.00187 -0.01297 0.04955 0.03649 -1.67431 D25 1.38543 0.00211 -0.01744 0.03652 0.01916 1.40459 D26 1.83382 -0.04640 0.02188 0.01233 0.03276 1.86659 D27 -1.86338 -0.03923 -0.04920 -0.04307 -0.09063 -1.95401 D28 -1.36236 -0.04529 0.01591 -0.00312 0.01115 -1.35121 D29 1.22362 -0.03813 -0.05517 -0.05852 -0.11225 1.11138 Item Value Threshold Converged? Maximum Force 0.046396 0.000450 NO RMS Force 0.011949 0.000300 NO Maximum Displacement 0.131529 0.001800 NO RMS Displacement 0.047107 0.001200 NO Predicted change in Energy=-3.406220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.065747 -2.534299 0.288690 2 1 0 -3.796352 -3.285077 1.015527 3 1 0 -5.127463 -2.448781 0.146650 4 6 0 -3.206331 -1.797827 -0.357149 5 1 0 -3.555563 -1.052592 -1.061534 6 6 0 -1.719327 -1.855633 -0.267572 7 1 0 -1.399575 -2.503724 0.553430 8 1 0 -1.311851 -2.303776 -1.181137 9 6 0 -1.122365 -0.470827 -0.093467 10 1 0 -1.481516 0.087535 0.773618 11 1 0 -1.394329 0.179687 -0.957951 12 6 0 0.349224 -0.384881 -0.154588 13 1 0 0.704163 -1.298303 -0.736012 14 6 0 1.120813 0.671745 0.343199 15 1 0 1.692804 0.517650 1.241669 16 1 0 1.593473 1.229296 -0.453442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079136 0.000000 3 H 1.074584 1.796162 0.000000 4 C 1.303110 2.108146 2.090049 0.000000 5 H 2.068537 3.058783 2.424856 1.083281 0.000000 6 C 2.505135 2.829078 3.484078 1.490820 2.155693 7 H 2.679459 2.562926 3.750419 2.142851 3.059768 8 H 3.130092 3.458472 4.042641 2.126969 2.571772 9 C 3.614894 4.037335 4.473340 2.484626 2.682546 10 H 3.713142 4.097743 4.485412 2.794317 2.994886 11 H 4.007033 4.654989 4.697370 2.748614 2.490015 12 C 4.930361 5.192890 5.860421 3.831372 4.063957 13 H 5.032866 5.222049 6.009206 3.960432 4.279206 14 C 6.097712 6.347202 6.986935 5.031246 5.178330 15 H 6.586613 6.681520 7.517634 5.649705 5.942706 16 H 6.836825 7.182454 7.685007 5.675460 5.664747 6 7 8 9 10 6 C 0.000000 7 H 1.093758 0.000000 8 H 1.096116 1.748256 0.000000 9 C 1.518013 2.151277 2.139774 0.000000 10 H 2.217325 2.601887 3.093254 1.092059 0.000000 11 H 2.173655 3.079772 2.494835 1.115556 1.736210 12 C 2.540626 2.837090 2.737723 1.475364 2.106265 13 H 2.530486 2.746163 2.296394 2.105656 2.996117 14 C 3.850594 4.059575 4.134631 2.554994 2.701606 15 H 4.421868 4.377805 4.781044 3.268770 3.237341 16 H 4.530560 4.889535 4.631742 3.224248 3.502120 11 12 13 14 15 11 H 0.000000 12 C 2.001026 0.000000 13 H 2.576311 1.139462 0.000000 14 C 2.874204 1.399857 2.284596 0.000000 15 H 3.805645 2.137593 2.861174 1.076182 0.000000 16 H 3.206737 2.059863 2.694340 1.081160 1.841116 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 3.006607 -0.051743 0.386998 2 1 0 3.135288 0.718785 1.131486 3 1 0 3.886065 -0.653548 0.248744 4 6 0 1.905872 -0.247410 -0.282474 5 1 0 1.848714 -1.053470 -1.003928 6 6 0 0.645130 0.543939 -0.199764 7 1 0 0.677236 1.248859 0.635919 8 1 0 0.532223 1.153543 -1.103703 9 6 0 -0.566628 -0.360390 -0.064875 10 1 0 -0.549799 -1.040382 0.789480 11 1 0 -0.640565 -1.042676 -0.944354 12 6 0 -1.883131 0.301724 -0.136441 13 1 0 -1.724069 1.281486 -0.696029 14 6 0 -3.088004 -0.237493 0.329526 15 1 0 -3.522466 0.164159 1.228462 16 1 0 -3.761702 -0.468521 -0.483902 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2506132 1.2955613 1.2807055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4431581612 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) = -231.527158235 A.U. after 16 cycles Convg = 0.1849D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014960294 -0.014273442 0.013993578 2 1 0.005263348 0.002675528 -0.003302162 3 1 0.000919264 0.003922095 -0.002291273 4 6 0.000579607 0.012094003 -0.015919533 5 1 -0.002591160 -0.003953299 0.002125862 6 6 0.007813734 -0.015838017 0.006041418 7 1 -0.003675311 0.003935768 -0.002824958 8 1 -0.003062119 0.003363658 0.002523863 9 6 -0.005384062 0.013684688 0.029448116 10 1 -0.004291064 -0.005649267 -0.000210500 11 1 0.001115113 -0.010771947 0.008378622 12 6 0.010111912 -0.023707741 -0.003744354 13 1 0.002319785 0.048326580 -0.027236599 14 6 -0.001843988 -0.023598710 -0.031287116 15 1 -0.029327539 0.030868757 0.023419125 16 1 0.037012773 -0.021078654 0.000885910 ------------------------------------------------------------------- Cartesian Forces: Max 0.048326580 RMS 0.016025955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044648951 RMS 0.012261041 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.60D+00 RLast= 2.78D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00048 0.00237 0.00264 0.01284 0.01431 Eigenvalues --- 0.02600 0.02685 0.02801 0.03087 0.04042 Eigenvalues --- 0.05116 0.05328 0.09065 0.09789 0.10388 Eigenvalues --- 0.12659 0.13298 0.15529 0.15994 0.16019 Eigenvalues --- 0.16859 0.17221 0.20808 0.21739 0.21936 Eigenvalues --- 0.23988 0.28105 0.28721 0.30469 0.35657 Eigenvalues --- 0.37010 0.37095 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37313 0.37545 0.38156 0.48349 Eigenvalues --- 0.59366 0.686121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16775305D-02. Quartic linear search produced a step of 1.40709. Iteration 1 RMS(Cart)= 0.09046942 RMS(Int)= 0.01782322 Iteration 2 RMS(Cart)= 0.02471433 RMS(Int)= 0.00121171 Iteration 3 RMS(Cart)= 0.00096951 RMS(Int)= 0.00071604 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00071604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03927 -0.00277 0.00389 -0.00646 -0.00257 2.03670 R2 2.03067 -0.00029 0.00175 -0.00075 0.00100 2.03167 R3 2.46252 0.01429 -0.00968 0.02459 0.01491 2.47743 R4 2.04710 -0.00327 0.00703 -0.00575 0.00128 2.04838 R5 2.81724 0.01110 -0.03301 0.01863 -0.01437 2.80287 R6 2.06690 -0.00553 0.00858 -0.01325 -0.00467 2.06224 R7 2.07136 -0.00462 0.00726 -0.01125 -0.00400 2.06736 R8 2.86863 0.01115 -0.03940 0.00755 -0.03184 2.83679 R9 2.06369 -0.00164 0.00830 -0.01624 -0.00794 2.05575 R10 2.10810 -0.01305 0.02327 -0.01530 0.00797 2.11606 R11 2.78803 0.02043 -0.03270 0.04009 0.00739 2.79543 R12 2.15327 -0.02412 0.02783 -0.04084 -0.01301 2.14026 R13 2.64535 -0.00969 -0.01156 -0.06699 -0.07855 2.56680 R14 2.03369 -0.00046 -0.00314 -0.01578 -0.01891 2.01478 R15 2.04310 0.00466 0.00741 0.02688 0.03429 2.07739 A1 1.97256 0.00722 -0.02988 0.03375 0.00386 1.97643 A2 2.16805 -0.00526 0.02026 -0.02194 -0.00168 2.16636 A3 2.14257 -0.00196 0.00962 -0.01180 -0.00219 2.14039 A4 2.09261 -0.00082 0.00219 -0.00701 -0.00496 2.08764 A5 2.22198 -0.00630 0.02463 -0.02398 0.00050 2.22248 A6 1.96850 0.00712 -0.02643 0.03107 0.00449 1.97300 A7 1.93871 -0.00227 0.01534 -0.01120 0.00432 1.94303 A8 1.91407 -0.00227 -0.00024 -0.00789 -0.00814 1.90593 A9 1.94310 0.00491 -0.01407 -0.00934 -0.02339 1.91971 A10 1.84905 0.00198 -0.01437 0.00849 -0.00604 1.84301 A11 1.91717 -0.00136 0.01510 0.00721 0.02229 1.93945 A12 1.89903 -0.00117 -0.00197 0.01411 0.01189 1.91091 A13 2.01325 -0.00704 0.00021 -0.02979 -0.03012 1.98314 A14 1.92539 -0.00246 0.02301 -0.01271 0.01028 1.93567 A15 2.02710 0.00317 -0.00017 -0.01883 -0.01963 2.00747 A16 1.81004 0.00279 -0.02749 0.01571 -0.01187 1.79817 A17 1.90831 0.00397 0.00826 -0.00862 -0.00141 1.90690 A18 1.74883 0.00046 -0.00762 0.07244 0.06471 1.81354 A19 1.85995 0.01932 -0.01398 0.08376 0.06903 1.92898 A20 2.18832 -0.00258 0.00008 0.01975 0.01923 2.20755 A21 2.23296 -0.01671 0.01258 -0.10546 -0.09322 2.13974 A22 2.07346 0.02659 0.03773 0.21150 0.25069 2.32415 A23 1.94787 -0.00342 -0.11029 -0.10873 -0.21693 1.73094 A24 2.04502 -0.01299 -0.03192 -0.11689 -0.14616 1.89886 D1 -3.12462 -0.00044 -0.00084 -0.01813 -0.01895 3.13962 D2 0.03305 -0.00087 -0.02267 -0.02523 -0.04792 -0.01487 D3 0.01508 -0.00063 0.00074 -0.01287 -0.01211 0.00297 D4 -3.11044 -0.00106 -0.02109 -0.01997 -0.04108 3.13167 D5 -0.16463 0.00081 0.11957 -0.00888 0.11070 -0.05394 D6 1.87337 0.00049 0.11095 -0.00996 0.10089 1.97425 D7 -2.30720 0.00069 0.09916 -0.00354 0.09567 -2.21153 D8 2.99207 0.00045 0.09866 -0.01529 0.08340 3.07548 D9 -1.25311 0.00014 0.09004 -0.01637 0.07359 -1.17952 D10 0.84950 0.00033 0.07825 -0.00996 0.06838 0.91788 D11 0.99848 -0.00134 0.00265 0.01756 0.01992 1.01839 D12 -1.04472 0.00148 0.02122 0.02609 0.04731 -0.99741 D13 -3.01843 0.00065 0.01517 -0.04567 -0.03028 -3.04872 D14 -1.15642 -0.00087 -0.01792 0.03322 0.01513 -1.14129 D15 3.08357 0.00195 0.00065 0.04175 0.04253 3.12610 D16 1.10985 0.00112 -0.00540 -0.03001 -0.03507 1.07479 D17 3.10992 -0.00183 -0.00796 0.01114 0.00285 3.11277 D18 1.06672 0.00098 0.01062 0.01968 0.03024 1.09697 D19 -0.90699 0.00016 0.00457 -0.05208 -0.04735 -0.95434 D20 0.39864 0.00151 0.07411 0.02444 0.09966 0.49831 D21 -2.80564 0.00141 0.04972 -0.01067 0.03806 -2.76758 D22 2.71413 -0.00182 0.08239 -0.04484 0.03850 2.75262 D23 -0.49015 -0.00192 0.05801 -0.07995 -0.02311 -0.51326 D24 -1.67431 0.00268 0.05134 0.00105 0.05350 -1.62081 D25 1.40459 0.00258 0.02696 -0.03406 -0.00811 1.39649 D26 1.86659 -0.04465 0.04610 -0.04443 0.00103 1.86762 D27 -1.95401 -0.03702 -0.12752 -0.11877 -0.24855 -2.20256 D28 -1.35121 -0.04333 0.01568 -0.07896 -0.06101 -1.41223 D29 1.11138 -0.03570 -0.15794 -0.15330 -0.31060 0.80078 Item Value Threshold Converged? Maximum Force 0.044649 0.000450 NO RMS Force 0.012261 0.000300 NO Maximum Displacement 0.602212 0.001800 NO RMS Displacement 0.107917 0.001200 NO Predicted change in Energy=-2.267094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.040109 -2.507698 0.316891 2 1 0 -3.759792 -3.233921 1.062291 3 1 0 -5.104260 -2.409278 0.199558 4 6 0 -3.183476 -1.809737 -0.388628 5 1 0 -3.546818 -1.098839 -1.121819 6 6 0 -1.703219 -1.852616 -0.305406 7 1 0 -1.369505 -2.526643 0.485312 8 1 0 -1.302484 -2.268154 -1.234695 9 6 0 -1.160372 -0.468067 -0.100878 10 1 0 -1.539611 0.021159 0.793701 11 1 0 -1.491798 0.216506 -0.922708 12 6 0 0.315082 -0.364627 -0.125257 13 1 0 0.759193 -1.175416 -0.779562 14 6 0 1.063949 0.630937 0.416039 15 1 0 1.692440 0.685970 1.275514 16 1 0 1.650837 0.910618 -0.470422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077775 0.000000 3 H 1.075114 1.797759 0.000000 4 C 1.311002 2.113198 2.096383 0.000000 5 H 2.073188 3.061743 2.426709 1.083957 0.000000 6 C 2.505482 2.829857 3.483094 1.483215 2.152572 7 H 2.675977 2.558636 3.747509 2.137339 3.059769 8 H 3.155851 3.499602 4.065772 2.112844 2.533194 9 C 3.553521 3.969874 4.405998 2.444551 2.671202 10 H 3.588169 3.949290 4.355084 2.729904 2.992072 11 H 3.930876 4.581427 4.604792 2.693080 2.448037 12 C 4.874006 5.123252 5.801325 3.794419 4.055425 13 H 5.100048 5.296328 6.071340 4.012460 4.320270 14 C 5.992685 6.214761 6.880158 4.964373 5.159099 15 H 6.631787 6.718471 7.545421 5.724726 6.031797 16 H 6.685179 6.985795 7.556581 5.547757 5.610513 6 7 8 9 10 6 C 0.000000 7 H 1.091290 0.000000 8 H 1.094002 1.740613 0.000000 9 C 1.501163 2.150603 2.132147 0.000000 10 H 2.178494 2.572030 3.067829 1.087859 0.000000 11 H 2.169569 3.085830 2.511317 1.119772 1.728152 12 C 2.513981 2.808014 2.733274 1.479276 2.105516 13 H 2.597479 2.820829 2.377338 2.155385 3.031740 14 C 3.787577 3.987081 4.090191 2.534288 2.700552 15 H 4.524846 4.507861 4.898732 3.371171 3.334707 16 H 4.348837 4.674470 4.405771 3.152813 3.545152 11 12 13 14 15 11 H 0.000000 12 C 2.058751 0.000000 13 H 2.650452 1.132576 0.000000 14 C 2.914762 1.358290 2.187522 0.000000 15 H 3.897685 2.227786 2.925585 1.066174 0.000000 16 H 3.250001 1.878732 2.289572 1.099306 1.760821 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 2.961470 -0.203467 0.384412 2 1 0 3.059694 0.222060 1.369743 3 1 0 3.838927 -0.734684 0.062311 4 6 0 1.889778 -0.090111 -0.362149 5 1 0 1.870885 -0.546897 -1.344978 6 6 0 0.624584 0.604392 -0.020276 7 1 0 0.649400 0.995969 0.998038 8 1 0 0.507061 1.477805 -0.668488 9 6 0 -0.539111 -0.323772 -0.214733 10 1 0 -0.475935 -1.232635 0.379752 11 1 0 -0.570349 -0.710811 -1.265026 12 6 0 -1.870023 0.292901 -0.023306 13 1 0 -1.835994 1.396754 -0.274464 14 6 0 -3.027982 -0.357362 0.261720 15 1 0 -3.622681 -0.435487 1.143172 16 1 0 -3.653305 0.032442 -0.554060 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6011979 1.3275343 1.3142073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8781123941 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) = -231.556679648 A.U. after 15 cycles Convg = 0.9671D-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 -0.008564317 -0.007545419 0.007415741 2 1 0.005330314 0.002694288 -0.002116959 3 1 0.001297021 0.002978932 -0.002910773 4 6 -0.013388885 0.003631366 -0.009324383 5 1 -0.001943342 -0.003705694 0.003035322 6 6 0.003329387 -0.023143158 -0.000974981 7 1 -0.002826288 0.004673640 -0.000381913 8 1 -0.001159168 0.003175631 0.001174669 9 6 -0.003299014 0.019233481 0.022426363 10 1 -0.003099887 -0.004843901 0.002483161 11 1 0.005746376 -0.015247003 0.009121248 12 6 -0.011185110 -0.022663767 0.001800436 13 1 -0.007382943 0.044526215 -0.016103406 14 6 0.035662430 -0.021597034 -0.058007747 15 1 -0.032583214 0.026696293 0.025880306 16 1 0.034066641 -0.008863870 0.016482916 ------------------------------------------------------------------- Cartesian Forces: Max 0.058007747 RMS 0.017326017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041165516 RMS 0.011745046 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.30D+00 RLast= 6.35D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00049 0.00237 0.00260 0.01280 0.01352 Eigenvalues --- 0.02680 0.02685 0.03119 0.03280 0.04136 Eigenvalues --- 0.05138 0.05297 0.07116 0.09035 0.10052 Eigenvalues --- 0.12537 0.13158 0.15524 0.15991 0.16018 Eigenvalues --- 0.17053 0.18245 0.20338 0.21510 0.21985 Eigenvalues --- 0.23776 0.25885 0.28757 0.30637 0.35734 Eigenvalues --- 0.36440 0.37093 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37313 0.37519 0.38179 0.40228 Eigenvalues --- 0.58336 0.660471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06143138D-02. Quartic linear search produced a step of 0.80874. Iteration 1 RMS(Cart)= 0.08868736 RMS(Int)= 0.02585948 Iteration 2 RMS(Cart)= 0.04056897 RMS(Int)= 0.00392645 Iteration 3 RMS(Cart)= 0.00278940 RMS(Int)= 0.00278075 Iteration 4 RMS(Cart)= 0.00001868 RMS(Int)= 0.00278072 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00278072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03670 -0.00189 -0.00208 -0.00294 -0.00502 2.03168 R2 2.03167 -0.00069 0.00081 -0.00226 -0.00145 2.03022 R3 2.47743 0.00355 0.01206 0.00560 0.01766 2.49510 R4 2.04838 -0.00383 0.00103 -0.00698 -0.00594 2.04244 R5 2.80287 0.01740 -0.01162 0.03435 0.02272 2.82560 R6 2.06224 -0.00403 -0.00377 -0.00637 -0.01014 2.05209 R7 2.06736 -0.00263 -0.00323 -0.00734 -0.01057 2.05680 R8 2.83679 0.02294 -0.02575 0.04125 0.01550 2.85228 R9 2.05575 0.00094 -0.00642 -0.00251 -0.00893 2.04683 R10 2.11606 -0.01772 0.00644 -0.03062 -0.02418 2.09188 R11 2.79543 0.02029 0.00598 0.03980 0.04578 2.84120 R12 2.14026 -0.02547 -0.01052 -0.05079 -0.06132 2.07894 R13 2.56680 0.01149 -0.06353 -0.01809 -0.08162 2.48518 R14 2.01478 0.00303 -0.01529 0.00072 -0.01457 2.00021 R15 2.07739 0.00264 0.02773 0.01142 0.03915 2.11654 A1 1.97643 0.00701 0.00312 0.02660 0.02972 2.00615 A2 2.16636 -0.00528 -0.00136 -0.01723 -0.01860 2.14776 A3 2.14039 -0.00174 -0.00177 -0.00934 -0.01111 2.12927 A4 2.08764 -0.00074 -0.00401 -0.00130 -0.00542 2.08222 A5 2.22248 -0.00556 0.00041 -0.02256 -0.02226 2.20022 A6 1.97300 0.00630 0.00364 0.02395 0.02747 2.00046 A7 1.94303 -0.00399 0.00349 -0.01241 -0.00879 1.93424 A8 1.90593 -0.00300 -0.00658 0.00164 -0.00493 1.90100 A9 1.91971 0.01128 -0.01892 0.01949 0.00061 1.92032 A10 1.84301 0.00341 -0.00489 0.01093 0.00586 1.84887 A11 1.93945 -0.00469 0.01802 -0.01006 0.00792 1.94737 A12 1.91091 -0.00351 0.00961 -0.01014 -0.00072 1.91020 A13 1.98314 -0.00642 -0.02436 -0.01966 -0.04504 1.93810 A14 1.93567 -0.00392 0.00832 -0.01534 -0.00648 1.92919 A15 2.00747 0.00627 -0.01588 -0.01763 -0.03449 1.97298 A16 1.79817 0.00427 -0.00960 0.02808 0.01732 1.81549 A17 1.90690 0.00177 -0.00114 0.01734 0.01321 1.92011 A18 1.81354 -0.00184 0.05233 0.01499 0.06712 1.88066 A19 1.92898 0.00796 0.05583 0.02704 0.08182 2.01080 A20 2.20755 0.00520 0.01555 0.02805 0.04299 2.25054 A21 2.13974 -0.01316 -0.07539 -0.05490 -0.13047 2.00927 A22 2.32415 0.01628 0.20274 0.13600 0.34643 2.67058 A23 1.73094 0.02318 -0.17544 0.12949 -0.03282 1.69812 A24 1.89886 -0.01983 -0.11820 -0.09318 -0.19716 1.70170 D1 3.13962 0.00031 -0.01533 0.01213 -0.00329 3.13633 D2 -0.01487 0.00036 -0.03875 0.02167 -0.01699 -0.03186 D3 0.00297 -0.00009 -0.00979 0.00321 -0.00668 -0.00371 D4 3.13167 -0.00004 -0.03322 0.01274 -0.02038 3.11129 D5 -0.05394 0.00011 0.08952 -0.04622 0.04338 -0.01056 D6 1.97425 0.00014 0.08159 -0.03909 0.04250 2.01675 D7 -2.21153 0.00088 0.07737 -0.03856 0.03893 -2.17260 D8 3.07548 0.00012 0.06745 -0.03735 0.03004 3.10552 D9 -1.17952 0.00014 0.05952 -0.03022 0.02917 -1.15035 D10 0.91788 0.00088 0.05530 -0.02968 0.02560 0.94348 D11 1.01839 -0.00147 0.01611 0.00088 0.01625 1.03464 D12 -0.99741 -0.00018 0.03826 -0.01188 0.02637 -0.97104 D13 -3.04872 0.00082 -0.02449 -0.00825 -0.03201 -3.08073 D14 -1.14129 -0.00108 0.01224 0.00995 0.02154 -1.11975 D15 3.12610 0.00020 0.03439 -0.00282 0.03166 -3.12543 D16 1.07479 0.00120 -0.02836 0.00082 -0.02672 1.04807 D17 3.11277 -0.00038 0.00230 0.00862 0.01012 3.12289 D18 1.09697 0.00090 0.02446 -0.00414 0.02024 1.11721 D19 -0.95434 0.00191 -0.03829 -0.00051 -0.03814 -0.99248 D20 0.49831 0.00078 0.08060 -0.00487 0.07745 0.57576 D21 -2.76758 -0.00019 0.03078 -0.00726 0.02189 -2.74569 D22 2.75262 -0.00132 0.03114 -0.03130 0.00075 2.75338 D23 -0.51326 -0.00229 -0.01869 -0.03369 -0.05480 -0.56806 D24 -1.62081 0.00334 0.04327 0.01391 0.05955 -1.56126 D25 1.39649 0.00237 -0.00656 0.01151 0.00399 1.40048 D26 1.86762 -0.04117 0.00084 -0.17840 -0.17739 1.69023 D27 -2.20256 -0.02906 -0.20101 -0.04125 -0.24752 -2.45008 D28 -1.41223 -0.04066 -0.04934 -0.17477 -0.21886 -1.63108 D29 0.80078 -0.02856 -0.25119 -0.03763 -0.28899 0.51179 Item Value Threshold Converged? Maximum Force 0.041166 0.000450 NO RMS Force 0.011745 0.000300 NO Maximum Displacement 0.577594 0.001800 NO RMS Displacement 0.116418 0.001200 NO Predicted change in Energy=-2.931154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.035828 -2.530484 0.329890 2 1 0 -3.697690 -3.234494 1.068750 3 1 0 -5.103015 -2.448510 0.237106 4 6 0 -3.211896 -1.816112 -0.414510 5 1 0 -3.618257 -1.129015 -1.143153 6 6 0 -1.718741 -1.830487 -0.336873 7 1 0 -1.378945 -2.512712 0.436647 8 1 0 -1.320412 -2.217728 -1.272829 9 6 0 -1.199446 -0.431490 -0.110337 10 1 0 -1.595580 -0.013344 0.806948 11 1 0 -1.569239 0.252316 -0.898410 12 6 0 0.302088 -0.354855 -0.104442 13 1 0 0.810227 -1.066315 -0.772201 14 6 0 1.081329 0.553671 0.440398 15 1 0 1.697579 0.924786 1.216835 16 1 0 1.837883 0.604969 -0.383889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075120 0.000000 3 H 1.074345 1.812276 0.000000 4 C 1.320349 2.108995 2.097823 0.000000 5 H 2.075653 3.054810 2.418820 1.080811 0.000000 6 C 2.510669 2.804148 3.487795 1.495240 2.179520 7 H 2.659086 2.509402 3.729965 2.137622 3.070000 8 H 3.168597 3.488303 4.079369 2.115589 2.546017 9 C 3.555929 3.935517 4.407600 2.461636 2.721009 10 H 3.538133 3.855284 4.307767 2.711901 3.023051 11 H 3.916217 4.534078 4.590363 2.685308 2.483233 12 C 4.872321 5.066253 5.806478 3.818310 4.128843 13 H 5.180989 5.330236 6.155941 4.107020 4.444436 14 C 5.975744 6.130582 6.877538 4.977802 5.236904 15 H 6.752593 6.813990 7.654220 5.854635 6.168123 16 H 6.696344 6.891604 7.608248 5.600253 5.775175 6 7 8 9 10 6 C 0.000000 7 H 1.085922 0.000000 8 H 1.088409 1.735728 0.000000 9 C 1.509364 2.159374 2.134635 0.000000 10 H 2.150699 2.535921 3.043107 1.083135 0.000000 11 H 2.162347 3.076357 2.510622 1.106976 1.726127 12 C 2.513019 2.788368 2.732751 1.503500 2.132699 13 H 2.677527 2.888919 2.473056 2.209039 3.064371 14 C 3.758823 3.931369 4.047735 2.544757 2.760744 15 H 4.655833 4.678684 5.018176 3.463182 3.448622 16 H 4.310828 4.554251 4.328124 3.220939 3.686336 11 12 13 14 15 11 H 0.000000 12 C 2.121533 0.000000 13 H 2.723339 1.100129 0.000000 14 C 2.984749 1.315099 2.041629 0.000000 15 H 3.949503 2.308820 2.950956 1.058464 0.000000 16 H 3.463752 1.832490 2.000013 1.120025 1.638379 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 -2.957371 -0.229653 -0.400999 2 1 0 -2.984928 0.071477 -1.432718 3 1 0 -3.849821 -0.710579 -0.045386 4 6 0 -1.912493 -0.027781 0.380536 5 1 0 -1.952344 -0.351259 1.411035 6 6 0 -0.616281 0.596550 -0.026639 7 1 0 -0.630652 0.864728 -1.078827 8 1 0 -0.487811 1.530143 0.517910 9 6 0 0.528528 -0.333554 0.293514 10 1 0 0.416536 -1.279842 -0.221441 11 1 0 0.517092 -0.608704 1.365688 12 6 0 1.874418 0.262661 -0.012461 13 1 0 1.947976 1.351114 0.129460 14 6 0 3.015208 -0.348196 -0.246851 15 1 0 3.757841 -0.746061 -0.887588 16 1 0 3.674065 0.358821 0.319268 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5024397 1.3219234 1.3113820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7444709743 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) = -231.589525034 A.U. after 14 cycles Convg = 0.9503D-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 0.000785430 0.001698515 -0.001896117 2 1 0.002884649 0.001412101 -0.000469205 3 1 0.000629446 0.000836936 -0.001684085 4 6 -0.014191554 -0.004967015 0.001826567 5 1 -0.000004602 -0.001918384 0.001507927 6 6 -0.005169858 -0.016758141 -0.005514851 7 1 -0.001088826 0.003288520 0.002152909 8 1 0.000595624 0.001656668 -0.001469549 9 6 0.003579634 0.008707568 0.020470708 10 1 -0.001309211 -0.001794210 0.004178613 11 1 0.008569704 -0.010884231 0.004325939 12 6 -0.039456899 -0.013753631 -0.004798962 13 1 -0.016702489 0.021232654 -0.014051476 14 6 0.086476604 -0.008907344 -0.060978959 15 1 -0.042722542 0.025670584 0.033535349 16 1 0.017124891 -0.005520590 0.022865192 ------------------------------------------------------------------- Cartesian Forces: Max 0.086476604 RMS 0.020302466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041942913 RMS 0.010042729 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.12D+00 RLast= 6.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00237 0.00261 0.01266 0.01281 Eigenvalues --- 0.02449 0.02684 0.02695 0.03615 0.04144 Eigenvalues --- 0.05214 0.05292 0.07117 0.09029 0.09590 Eigenvalues --- 0.12552 0.12992 0.15580 0.15996 0.16017 Eigenvalues --- 0.17439 0.17687 0.19311 0.21356 0.21936 Eigenvalues --- 0.22997 0.25167 0.28760 0.30764 0.34766 Eigenvalues --- 0.35947 0.37147 0.37230 0.37230 0.37233 Eigenvalues --- 0.37239 0.37304 0.37539 0.37787 0.38750 Eigenvalues --- 0.57108 0.646421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.31597014D-02. Quartic linear search produced a step of 0.39053. Iteration 1 RMS(Cart)= 0.06861073 RMS(Int)= 0.01095048 Iteration 2 RMS(Cart)= 0.01439234 RMS(Int)= 0.00066039 Iteration 3 RMS(Cart)= 0.00038473 RMS(Int)= 0.00054654 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00054654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03168 -0.00034 -0.00196 0.00045 -0.00151 2.03017 R2 2.03022 -0.00042 -0.00057 -0.00063 -0.00120 2.02902 R3 2.49510 -0.00710 0.00690 -0.00548 0.00142 2.49651 R4 2.04244 -0.00223 -0.00232 -0.00289 -0.00521 2.03723 R5 2.82560 0.00989 0.00887 0.01805 0.02692 2.85252 R6 2.05209 -0.00087 -0.00396 -0.00019 -0.00415 2.04794 R7 2.05680 0.00089 -0.00413 0.00231 -0.00182 2.05498 R8 2.85228 0.01986 0.00605 0.03942 0.04547 2.89775 R9 2.04683 0.00332 -0.00349 0.00448 0.00099 2.04782 R10 2.09188 -0.01267 -0.00944 -0.01835 -0.02779 2.06409 R11 2.84120 0.00558 0.01788 0.00651 0.02438 2.86559 R12 2.07894 -0.01292 -0.02395 -0.01665 -0.04060 2.03834 R13 2.48518 0.04194 -0.03187 0.05612 0.02425 2.50943 R14 2.00021 0.00873 -0.00569 0.02043 0.01474 2.01494 R15 2.11654 -0.00551 0.01529 -0.01270 0.00259 2.11913 A1 2.00615 0.00339 0.01161 0.00750 0.01911 2.02526 A2 2.14776 -0.00302 -0.00726 -0.00733 -0.01460 2.13316 A3 2.12927 -0.00038 -0.00434 -0.00017 -0.00451 2.12477 A4 2.08222 0.00010 -0.00212 0.00121 -0.00092 2.08130 A5 2.20022 -0.00211 -0.00869 -0.00538 -0.01409 2.18613 A6 2.00046 0.00201 0.01073 0.00443 0.01514 2.01560 A7 1.93424 -0.00307 -0.00343 -0.00602 -0.00932 1.92492 A8 1.90100 -0.00231 -0.00192 0.00143 -0.00053 1.90046 A9 1.92032 0.01007 0.00024 0.02281 0.02308 1.94340 A10 1.84887 0.00317 0.00229 0.01046 0.01269 1.86156 A11 1.94737 -0.00520 0.00309 -0.02481 -0.02168 1.92570 A12 1.91020 -0.00304 -0.00028 -0.00409 -0.00447 1.90572 A13 1.93810 -0.00421 -0.01759 -0.00058 -0.01840 1.91970 A14 1.92919 -0.00278 -0.00253 -0.01172 -0.01404 1.91515 A15 1.97298 0.00855 -0.01347 0.01578 0.00210 1.97508 A16 1.81549 0.00421 0.00677 0.02221 0.02849 1.84398 A17 1.92011 -0.00074 0.00516 0.00447 0.00876 1.92887 A18 1.88066 -0.00552 0.02621 -0.03081 -0.00471 1.87594 A19 2.01080 -0.00600 0.03195 -0.03744 -0.00615 2.00465 A20 2.25054 -0.00268 0.01679 -0.02267 -0.00646 2.24408 A21 2.00927 0.00882 -0.05095 0.07133 0.01987 2.02913 A22 2.67058 -0.01307 0.13529 -0.07682 0.05980 2.73038 A23 1.69812 0.02392 -0.01282 0.09034 0.07987 1.77799 A24 1.70170 -0.01225 -0.07700 -0.04795 -0.12245 1.57925 D1 3.13633 0.00043 -0.00128 0.00340 0.00210 3.13843 D2 -0.03186 0.00073 -0.00664 0.01610 0.00947 -0.02239 D3 -0.00371 0.00033 -0.00261 0.00484 0.00223 -0.00148 D4 3.11129 0.00063 -0.00796 0.01755 0.00960 3.12088 D5 -0.01056 -0.00060 0.01694 -0.01584 0.00111 -0.00946 D6 2.01675 0.00013 0.01660 -0.00574 0.01084 2.02759 D7 -2.17260 0.00108 0.01520 0.00396 0.01920 -2.15340 D8 3.10552 -0.00033 0.01173 -0.00369 0.00803 3.11355 D9 -1.15035 0.00040 0.01139 0.00641 0.01777 -1.13259 D10 0.94348 0.00135 0.01000 0.01611 0.02612 0.96960 D11 1.03464 -0.00084 0.00635 -0.00486 0.00125 1.03589 D12 -0.97104 -0.00184 0.01030 -0.02469 -0.01442 -0.98546 D13 -3.08073 0.00137 -0.01250 0.01251 0.00017 -3.08055 D14 -1.11975 -0.00047 0.00841 0.00387 0.01214 -1.10761 D15 -3.12543 -0.00147 0.01236 -0.01595 -0.00354 -3.12897 D16 1.04807 0.00173 -0.01043 0.02125 0.01106 1.05913 D17 3.12289 0.00062 0.00395 0.00836 0.01210 3.13499 D18 1.11721 -0.00038 0.00790 -0.01147 -0.00358 1.11363 D19 -0.99248 0.00282 -0.01489 0.02573 0.01102 -0.98146 D20 0.57576 -0.00119 0.03025 -0.05134 -0.02063 0.55513 D21 -2.74569 0.00068 0.00855 0.03520 0.04329 -2.70240 D22 2.75338 -0.00097 0.00029 -0.03699 -0.03653 2.71685 D23 -0.56806 0.00089 -0.02140 0.04954 0.02739 -0.54067 D24 -1.56126 0.00069 0.02326 -0.02496 -0.00095 -1.56222 D25 1.40048 0.00255 0.00156 0.06158 0.06296 1.46345 D26 1.69023 -0.02957 -0.06928 -0.15688 -0.22644 1.46379 D27 -2.45008 -0.02234 -0.09666 -0.17289 -0.27068 -2.72076 D28 -1.63108 -0.02897 -0.08547 -0.07968 -0.16402 -1.79511 D29 0.51179 -0.02174 -0.11286 -0.09569 -0.20826 0.30353 Item Value Threshold Converged? Maximum Force 0.041943 0.000450 NO RMS Force 0.010043 0.000300 NO Maximum Displacement 0.357144 0.001800 NO RMS Displacement 0.078512 0.001200 NO Predicted change in Energy=-1.755249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.040584 -2.553255 0.353866 2 1 0 -3.651843 -3.226772 1.095097 3 1 0 -5.110395 -2.502870 0.277572 4 6 0 -3.253646 -1.829007 -0.421695 5 1 0 -3.695263 -1.170383 -1.152032 6 6 0 -1.745242 -1.818414 -0.365501 7 1 0 -1.393461 -2.485960 0.412375 8 1 0 -1.355244 -2.201973 -1.305355 9 6 0 -1.205100 -0.401681 -0.136350 10 1 0 -1.591465 -0.003990 0.794715 11 1 0 -1.575763 0.265174 -0.917991 12 6 0 0.309475 -0.330171 -0.156948 13 1 0 0.788133 -1.041406 -0.811552 14 6 0 1.104395 0.560192 0.425083 15 1 0 1.669185 0.995404 1.217873 16 1 0 2.026876 0.495307 -0.209227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074322 0.000000 3 H 1.073711 1.822019 0.000000 4 C 1.321099 2.100706 2.095372 0.000000 5 H 2.073478 3.046344 2.412859 1.078056 0.000000 6 C 2.515169 2.784232 3.493748 1.509487 2.200263 7 H 2.648624 2.472893 3.719415 2.141856 3.078377 8 H 3.176076 3.476600 4.086239 2.126943 2.561909 9 C 3.592986 3.934990 4.453948 2.513010 2.797038 10 H 3.562483 3.836888 4.346804 2.751942 3.094553 11 H 3.954302 4.533908 4.645973 2.728955 2.570579 12 C 4.911827 5.064579 5.855290 3.874588 4.211185 13 H 5.192340 5.303256 6.173710 4.136216 4.498156 14 C 6.014103 6.116520 6.930204 5.041609 5.340309 15 H 6.777975 6.793760 7.686663 5.907600 6.251750 16 H 6.813580 6.913970 7.756718 5.773343 6.033762 6 7 8 9 10 6 C 0.000000 7 H 1.083724 0.000000 8 H 1.087448 1.741467 0.000000 9 C 1.533425 2.163515 2.151782 0.000000 10 H 2.159139 2.519040 3.049135 1.083660 0.000000 11 H 2.162245 3.061347 2.507089 1.092268 1.733799 12 C 2.545628 2.805628 2.755680 1.516403 2.150728 13 H 2.687134 2.888613 2.486931 2.199573 3.052673 14 C 3.795157 3.939351 4.083356 2.564015 2.778955 15 H 4.699250 4.706222 5.073172 3.470919 3.436523 16 H 4.427934 4.579634 4.462685 3.354932 3.788085 11 12 13 14 15 11 H 0.000000 12 C 2.118430 0.000000 13 H 2.703051 1.078645 0.000000 14 C 3.012330 1.327932 2.048024 0.000000 15 H 3.952827 2.344375 3.007227 1.066262 0.000000 16 H 3.678901 1.906204 2.063678 1.121396 1.553916 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 -2.970520 -0.293528 -0.391805 2 1 0 -2.941390 -0.172645 -1.458906 3 1 0 -3.879964 -0.696675 0.012223 4 6 0 -1.951483 0.034463 0.382331 5 1 0 -2.033676 -0.104291 1.448256 6 6 0 -0.630605 0.582005 -0.101437 7 1 0 -0.629731 0.660970 -1.182280 8 1 0 -0.504922 1.590697 0.284940 9 6 0 0.540723 -0.288004 0.370228 10 1 0 0.424887 -1.298956 -0.002435 11 1 0 0.522956 -0.371489 1.459156 12 6 0 1.894703 0.271044 -0.021791 13 1 0 1.944939 1.347567 -0.067046 14 6 0 3.039796 -0.378427 -0.196017 15 1 0 3.767161 -0.953007 -0.723000 16 1 0 3.794055 0.432516 -0.019965 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1745497 1.2962354 1.2871387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2281635003 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) = -231.611385316 A.U. after 14 cycles Convg = 0.6116D-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 0.003434902 0.003315650 -0.003533546 2 1 0.000882124 0.000559965 0.000200708 3 1 0.000259943 -0.000088884 -0.000631157 4 6 -0.005280569 -0.003578008 0.004569430 5 1 0.000773612 -0.000408105 0.000075105 6 6 -0.003896829 -0.006355201 -0.003055047 7 1 -0.000609183 0.000916423 0.001822182 8 1 0.000623151 0.001120826 -0.001272037 9 6 0.003516268 0.000335538 0.015698411 10 1 -0.000066618 -0.000509030 0.002137944 11 1 0.003157716 -0.004023341 -0.000142009 12 6 -0.033236008 0.012064970 0.014435699 13 1 -0.006073066 0.012179103 -0.015462265 14 6 0.092099259 -0.034655592 -0.053967388 15 1 -0.053635813 0.026143842 0.031104153 16 1 -0.001948889 -0.007018154 0.008019818 ------------------------------------------------------------------- Cartesian Forces: Max 0.092099259 RMS 0.020199852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024619538 RMS 0.006069327 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.25D+00 RLast= 4.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00037 0.00237 0.00261 0.01257 0.01280 Eigenvalues --- 0.02673 0.02686 0.02768 0.03656 0.04057 Eigenvalues --- 0.04541 0.05300 0.05404 0.09144 0.09491 Eigenvalues --- 0.12663 0.13053 0.13256 0.15664 0.16001 Eigenvalues --- 0.16029 0.17744 0.20317 0.21365 0.21980 Eigenvalues --- 0.22476 0.24761 0.28776 0.30759 0.35323 Eigenvalues --- 0.36150 0.37140 0.37200 0.37230 0.37231 Eigenvalues --- 0.37233 0.37240 0.37327 0.37800 0.39507 Eigenvalues --- 0.58838 0.662281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.18242574D-02. Quartic linear search produced a step of 0.83806. Iteration 1 RMS(Cart)= 0.08312838 RMS(Int)= 0.05426238 Iteration 2 RMS(Cart)= 0.02299289 RMS(Int)= 0.01867149 Iteration 3 RMS(Cart)= 0.01189553 RMS(Int)= 0.00125205 Iteration 4 RMS(Cart)= 0.00059549 RMS(Int)= 0.00115612 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115612 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 0.00011 -0.00126 -0.00024 -0.00150 2.02867 R2 2.02902 -0.00022 -0.00101 -0.00103 -0.00204 2.02698 R3 2.49651 -0.00713 0.00119 -0.01174 -0.01055 2.48597 R4 2.03723 -0.00062 -0.00436 -0.00285 -0.00721 2.03002 R5 2.85252 -0.00009 0.02256 0.00314 0.02570 2.87822 R6 2.04794 0.00055 -0.00348 0.00070 -0.00278 2.04516 R7 2.05498 0.00093 -0.00152 0.00133 -0.00019 2.05479 R8 2.89775 0.00579 0.03811 0.02651 0.06461 2.96237 R9 2.04782 0.00167 0.00083 -0.00171 -0.00088 2.04694 R10 2.06409 -0.00343 -0.02329 -0.00900 -0.03229 2.03180 R11 2.86559 -0.00216 0.02043 -0.00190 0.01853 2.88412 R12 2.03834 -0.00134 -0.03402 -0.00218 -0.03620 2.00214 R13 2.50943 0.00494 0.02032 -0.01562 0.00470 2.51413 R14 2.01494 0.00539 0.01235 0.01684 0.02919 2.04413 R15 2.11913 -0.00573 0.00217 -0.01596 -0.01378 2.10535 A1 2.02526 0.00090 0.01601 0.01036 0.02637 2.05162 A2 2.13316 -0.00095 -0.01223 -0.00842 -0.02065 2.11251 A3 2.12477 0.00004 -0.00378 -0.00193 -0.00571 2.11905 A4 2.08130 0.00105 -0.00077 0.00671 0.00591 2.08722 A5 2.18613 -0.00096 -0.01181 -0.01072 -0.02256 2.16357 A6 2.01560 -0.00008 0.01268 0.00412 0.01678 2.03238 A7 1.92492 -0.00086 -0.00781 -0.01013 -0.01772 1.90720 A8 1.90046 -0.00009 -0.00045 0.00446 0.00392 1.90438 A9 1.94340 0.00223 0.01934 0.00402 0.02336 1.96676 A10 1.86156 0.00134 0.01063 0.01532 0.02591 1.88747 A11 1.92570 -0.00149 -0.01817 -0.01200 -0.03008 1.89561 A12 1.90572 -0.00117 -0.00375 -0.00090 -0.00489 1.90084 A13 1.91970 -0.00105 -0.01542 0.00113 -0.01442 1.90528 A14 1.91515 -0.00095 -0.01177 -0.01100 -0.02277 1.89238 A15 1.97508 0.00194 0.00176 -0.00565 -0.00408 1.97100 A16 1.84398 0.00185 0.02388 0.02679 0.05065 1.89463 A17 1.92887 -0.00005 0.00734 -0.01928 -0.01217 1.91670 A18 1.87594 -0.00176 -0.00395 0.01043 0.00629 1.88223 A19 2.00465 -0.00044 -0.00515 -0.00092 -0.00668 1.99798 A20 2.24408 -0.00573 -0.00541 -0.02586 -0.03185 2.21224 A21 2.02913 0.00615 0.01665 0.02511 0.04123 2.07036 A22 2.73038 -0.02405 0.05012 -0.16972 -0.11505 2.61533 A23 1.77799 0.00730 0.06693 0.08048 0.15291 1.93091 A24 1.57925 0.01050 -0.10262 0.13295 0.03617 1.61542 D1 3.13843 0.00035 0.00176 0.00701 0.00880 -3.13595 D2 -0.02239 0.00057 0.00794 0.01460 0.02251 0.00012 D3 -0.00148 0.00031 0.00187 0.00603 0.00793 0.00645 D4 3.12088 0.00054 0.00804 0.01363 0.02164 -3.14066 D5 -0.00946 -0.00052 0.00093 -0.02402 -0.02311 -0.03256 D6 2.02759 0.00056 0.00908 -0.00866 0.00030 2.02789 D7 -2.15340 0.00045 0.01609 -0.00435 0.01180 -2.14160 D8 3.11355 -0.00029 0.00673 -0.01665 -0.00988 3.10367 D9 -1.13259 0.00079 0.01489 -0.00129 0.01352 -1.11906 D10 0.96960 0.00068 0.02189 0.00303 0.02503 0.99463 D11 1.03589 -0.00008 0.00105 0.00872 0.00965 1.04555 D12 -0.98546 -0.00116 -0.01209 -0.01797 -0.03004 -1.01551 D13 -3.08055 0.00046 0.00015 -0.01979 -0.01970 -3.10026 D14 -1.10761 0.00052 0.01017 0.02733 0.03751 -1.07010 D15 -3.12897 -0.00056 -0.00296 0.00064 -0.00219 -3.13116 D16 1.05913 0.00107 0.00927 -0.00119 0.00815 1.06728 D17 3.13499 0.00045 0.01014 0.01622 0.02627 -3.12193 D18 1.11363 -0.00063 -0.00300 -0.01047 -0.01342 1.10020 D19 -0.98146 0.00100 0.00923 -0.01229 -0.00308 -0.98455 D20 0.55513 0.00001 -0.01729 0.03180 0.01475 0.56987 D21 -2.70240 0.00030 0.03628 0.01541 0.05136 -2.65103 D22 2.71685 0.00001 -0.03061 0.01434 -0.01600 2.70085 D23 -0.54067 0.00031 0.02295 -0.00205 0.02062 -0.52005 D24 -1.56222 0.00120 -0.00080 0.04195 0.04149 -1.52072 D25 1.46345 0.00150 0.05277 0.02556 0.07811 1.54155 D26 1.46379 -0.02454 -0.18977 -0.29143 -0.48070 0.98309 D27 -2.72076 -0.01118 -0.22685 0.05729 -0.17090 -2.89167 D28 -1.79511 -0.02462 -0.13746 -0.30952 -0.44564 -2.24075 D29 0.30353 -0.01127 -0.17454 0.03919 -0.13584 0.16768 Item Value Threshold Converged? Maximum Force 0.024620 0.000450 NO RMS Force 0.006069 0.000300 NO Maximum Displacement 0.373501 0.001800 NO RMS Displacement 0.094299 0.001200 NO Predicted change in Energy=-2.017347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.025532 -2.555666 0.397692 2 1 0 -3.569442 -3.190905 1.133161 3 1 0 -5.097102 -2.537875 0.353436 4 6 0 -3.293440 -1.828111 -0.417962 5 1 0 -3.774338 -1.196553 -1.141748 6 6 0 -1.770505 -1.809618 -0.406914 7 1 0 -1.411165 -2.452764 0.385874 8 1 0 -1.402834 -2.200262 -1.352713 9 6 0 -1.184859 -0.371927 -0.188993 10 1 0 -1.532667 0.013367 0.761738 11 1 0 -1.552059 0.266879 -0.972003 12 6 0 0.340298 -0.337966 -0.234353 13 1 0 0.775687 -1.044299 -0.893174 14 6 0 1.136277 0.525416 0.390954 15 1 0 1.471536 0.994939 1.305965 16 1 0 2.170204 0.475538 -0.021031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073528 0.000000 3 H 1.072631 1.835256 0.000000 4 C 1.315517 2.083114 2.086149 0.000000 5 H 2.068854 3.032265 2.405083 1.074241 0.000000 6 C 2.507813 2.741525 3.489232 1.523087 2.220624 7 H 2.616418 2.400302 3.687062 2.139930 3.081602 8 H 3.173133 3.443129 4.083203 2.141646 2.583789 9 C 3.630748 3.921857 4.504575 2.572744 2.879783 10 H 3.598171 3.814940 4.402356 2.807678 3.179977 11 H 3.995109 4.523033 4.710707 2.779992 2.666265 12 C 4.937423 5.029456 5.894949 3.931704 4.300089 13 H 5.196370 5.253008 6.186635 4.171088 4.559352 14 C 6.011438 6.041996 6.945515 5.080928 5.424804 15 H 6.606778 6.554588 7.518982 5.800564 6.189760 16 H 6.910186 6.907858 7.876206 5.942706 6.276103 6 7 8 9 10 6 C 0.000000 7 H 1.082254 0.000000 8 H 1.087346 1.756847 0.000000 9 C 1.567617 2.170614 2.178202 0.000000 10 H 2.178437 2.497566 3.063970 1.083194 0.000000 11 H 2.163073 3.043047 2.500798 1.075181 1.752285 12 C 2.578959 2.815080 2.785208 1.526210 2.150263 13 H 2.702823 2.898630 2.508660 2.188994 3.030823 14 C 3.812920 3.919062 4.113001 2.555238 2.742798 15 H 4.616311 4.587286 5.053700 3.340608 3.207009 16 H 4.571655 4.643999 4.658313 3.464514 3.812818 11 12 13 14 15 11 H 0.000000 12 C 2.119193 0.000000 13 H 2.672789 1.059488 0.000000 14 C 3.025169 1.330421 2.059859 0.000000 15 H 3.855040 2.330003 3.078784 1.081709 0.000000 16 H 3.847483 2.013914 2.239468 1.114102 1.587083 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 -2.963980 -0.445848 -0.281329 2 1 0 -2.859498 -0.749546 -1.305689 3 1 0 -3.892764 -0.664472 0.208672 4 6 0 -1.986714 0.172276 0.345934 5 1 0 -2.114439 0.461158 1.372690 6 6 0 -0.646460 0.512325 -0.292721 7 1 0 -0.629265 0.137869 -1.307985 8 1 0 -0.533135 1.593158 -0.328493 9 6 0 0.567658 -0.100262 0.487074 10 1 0 0.469192 -1.178769 0.507971 11 1 0 0.541676 0.265307 1.497866 12 6 0 1.916269 0.284651 -0.114926 13 1 0 1.941077 1.247338 -0.556664 14 6 0 3.043290 -0.420129 -0.058974 15 1 0 3.582033 -1.339174 -0.246613 16 1 0 3.914739 0.209055 -0.352110 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4261532 1.2851856 1.2759778 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 210.2077441008 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) = -231.640874336 A.U. after 14 cycles Convg = 0.3950D-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 0.001206068 0.001368214 -0.001001735 2 1 -0.001956123 -0.001073323 0.001111963 3 1 -0.000411304 -0.001183126 0.001356666 4 6 0.008474060 0.001264329 0.001739550 5 1 0.000681221 0.001211774 -0.002073588 6 6 -0.002314084 0.007232753 0.001689359 7 1 0.000681537 -0.001828018 -0.000069680 8 1 0.000693977 0.000565584 0.000173421 9 6 0.003971002 -0.019211739 0.015108382 10 1 -0.002013155 0.001672525 -0.000638238 11 1 -0.002017531 0.005627188 -0.005027104 12 6 -0.030555978 0.027379791 0.024190888 13 1 0.006036495 0.003470299 -0.019925790 14 6 0.087594275 -0.033719476 -0.018696227 15 1 -0.058097745 0.017233674 0.006959397 16 1 -0.011972715 -0.010010450 -0.004897264 ------------------------------------------------------------------- Cartesian Forces: Max 0.087594275 RMS 0.018655227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040197581 RMS 0.008204075 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.46D+00 RLast= 7.43D-01 DXMaxT set to 1.00D+00 Maximum step size ( 1.000) exceeded in linear search. -- Step size scaled by 0.979 Quartic linear search produced a step of 1.34530. Iteration 1 RMS(Cart)= 0.10854118 RMS(Int)= 0.08272270 Iteration 2 RMS(Cart)= 0.03069006 RMS(Int)= 0.04611922 Iteration 3 RMS(Cart)= 0.02790017 RMS(Int)= 0.01162161 Iteration 4 RMS(Cart)= 0.00949264 RMS(Int)= 0.00052890 Iteration 5 RMS(Cart)= 0.00026370 RMS(Int)= 0.00046204 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.00046204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 0.00057 -0.00202 0.00000 -0.00202 2.02666 R2 2.02698 0.00034 -0.00274 0.00000 -0.00274 2.02423 R3 2.48597 0.00205 -0.01419 0.00000 -0.01419 2.47178 R4 2.03002 0.00180 -0.00970 0.00000 -0.00970 2.02032 R5 2.87822 -0.00802 0.03457 0.00000 0.03457 2.91279 R6 2.04516 0.00126 -0.00374 0.00000 -0.00374 2.04143 R7 2.05479 -0.00012 -0.00026 0.00000 -0.00026 2.05453 R8 2.96237 -0.00997 0.08692 0.00000 0.08692 3.04929 R9 2.04694 0.00068 -0.00118 0.00000 -0.00118 2.04576 R10 2.03180 0.00769 -0.04344 0.00000 -0.04344 1.98836 R11 2.88412 -0.00653 0.02493 0.00000 0.02493 2.90905 R12 2.00214 0.01256 -0.04870 0.00000 -0.04870 1.95344 R13 2.51413 -0.01453 0.00633 0.00000 0.00633 2.52046 R14 2.04413 -0.00464 0.03927 0.00000 0.03927 2.08341 R15 2.10535 -0.00885 -0.01854 0.00000 -0.01854 2.08680 A1 2.05162 -0.00287 0.03547 0.00000 0.03547 2.08709 A2 2.11251 0.00206 -0.02778 0.00000 -0.02779 2.08472 A3 2.11905 0.00081 -0.00768 0.00000 -0.00768 2.11137 A4 2.08722 0.00069 0.00796 0.00000 0.00788 2.09510 A5 2.16357 0.00199 -0.03035 0.00000 -0.03043 2.13315 A6 2.03238 -0.00268 0.02257 0.00000 0.02249 2.05487 A7 1.90720 0.00154 -0.02384 0.00000 -0.02342 1.88378 A8 1.90438 0.00192 0.00527 0.00000 0.00507 1.90945 A9 1.96676 -0.00508 0.03143 0.00000 0.03139 1.99814 A10 1.88747 -0.00105 0.03486 0.00000 0.03484 1.92230 A11 1.89561 0.00224 -0.04047 0.00000 -0.04028 1.85534 A12 1.90084 0.00054 -0.00658 0.00000 -0.00707 1.89376 A13 1.90528 0.00019 -0.01940 0.00000 -0.01985 1.88543 A14 1.89238 0.00220 -0.03064 0.00000 -0.03059 1.86179 A15 1.97100 -0.00282 -0.00548 0.00000 -0.00600 1.96500 A16 1.89463 -0.00135 0.06814 0.00000 0.06825 1.96288 A17 1.91670 0.00225 -0.01638 0.00000 -0.01708 1.89962 A18 1.88223 -0.00046 0.00846 0.00000 0.00801 1.89024 A19 1.99798 0.00407 -0.00898 0.00000 -0.00949 1.98848 A20 2.21224 -0.00260 -0.04284 0.00000 -0.04333 2.16891 A21 2.07036 -0.00148 0.05546 0.00000 0.05500 2.12536 A22 2.61533 -0.04020 -0.15478 0.00000 -0.15629 2.45903 A23 1.93091 0.00267 0.20572 0.00000 0.20418 2.13508 A24 1.61542 0.03351 0.04866 0.00000 0.04709 1.66251 D1 -3.13595 -0.00006 0.01184 0.00000 0.01191 -3.12404 D2 0.00012 -0.00002 0.03028 0.00000 0.03022 0.03034 D3 0.00645 -0.00003 0.01067 0.00000 0.01073 0.01719 D4 -3.14066 0.00001 0.02911 0.00000 0.02905 -3.11161 D5 -0.03256 0.00016 -0.03109 0.00000 -0.03111 -0.06367 D6 2.02789 0.00090 0.00041 0.00000 0.00015 2.02804 D7 -2.14160 -0.00042 0.01588 0.00000 0.01603 -2.12557 D8 3.10367 0.00021 -0.01330 0.00000 -0.01324 3.09043 D9 -1.11906 0.00094 0.01819 0.00000 0.01802 -1.10104 D10 0.99463 -0.00037 0.03367 0.00000 0.03391 1.02854 D11 1.04555 -0.00013 0.01299 0.00000 0.01271 1.05825 D12 -1.01551 0.00012 -0.04042 0.00000 -0.04031 -1.05582 D13 -3.10026 0.00097 -0.02651 0.00000 -0.02659 -3.12685 D14 -1.07010 -0.00034 0.05046 0.00000 0.05039 -1.01971 D15 -3.13116 -0.00009 -0.00294 0.00000 -0.00262 -3.13378 D16 1.06728 0.00076 0.01097 0.00000 0.01109 1.07837 D17 -3.12193 -0.00065 0.03535 0.00000 0.03511 -3.08681 D18 1.10020 -0.00039 -0.01806 0.00000 -0.01790 1.08230 D19 -0.98455 0.00045 -0.00415 0.00000 -0.00419 -0.98874 D20 0.56987 0.00104 0.01984 0.00000 0.02020 0.59008 D21 -2.65103 0.00078 0.06910 0.00000 0.06835 -2.58268 D22 2.70085 0.00097 -0.02152 0.00000 -0.02090 2.67996 D23 -0.52005 0.00070 0.02774 0.00000 0.02725 -0.49280 D24 -1.52072 0.00034 0.05582 0.00000 0.05650 -1.46422 D25 1.54155 0.00007 0.10508 0.00000 0.10465 1.64620 D26 0.98309 -0.02111 -0.64668 0.00000 -0.64760 0.33549 D27 -2.89167 -0.00618 -0.22992 0.00000 -0.23057 -3.12223 D28 -2.24075 -0.02116 -0.59952 0.00000 -0.59887 -2.83961 D29 0.16768 -0.00623 -0.18275 0.00000 -0.18184 -0.01415 Item Value Threshold Converged? Maximum Force 0.040198 0.000450 NO RMS Force 0.008204 0.000300 NO Maximum Displacement 0.570519 0.001800 NO RMS Displacement 0.126868 0.001200 NO Predicted change in Energy=-2.774468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.001578 -2.559845 0.444740 2 1 0 -3.460230 -3.155437 1.153530 3 1 0 -5.072562 -2.580270 0.445434 4 6 0 -3.343014 -1.818381 -0.408142 5 1 0 -3.873180 -1.208641 -1.108238 6 6 0 -1.802665 -1.796707 -0.460281 7 1 0 -1.433934 -2.421164 0.340399 8 1 0 -1.468294 -2.182466 -1.420182 9 6 0 -1.146391 -0.339552 -0.237212 10 1 0 -1.438938 0.013046 0.743627 11 1 0 -1.508112 0.275971 -1.010130 12 6 0 0.390665 -0.364655 -0.318419 13 1 0 0.763760 -1.053845 -0.992501 14 6 0 1.192775 0.442475 0.377356 15 1 0 1.189430 1.090793 1.269073 16 1 0 2.292328 0.408871 0.280874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072460 0.000000 3 H 1.071179 1.852520 0.000000 4 C 1.308008 2.059193 2.073742 0.000000 5 H 2.062518 3.012663 2.394531 1.069109 0.000000 6 C 2.497331 2.682919 3.482315 1.541383 2.247822 7 H 2.573503 2.303523 3.643619 2.137345 3.085236 8 H 3.168261 3.396833 4.077930 2.161332 2.613258 9 C 3.680605 3.900926 4.571831 2.653545 2.991551 10 H 3.643656 3.780599 4.474084 2.882047 3.293547 11 H 4.046712 4.501861 4.793963 2.848783 2.794145 12 C 4.969212 4.978402 5.944684 4.007708 4.417748 13 H 5.200206 5.183072 6.201636 4.218007 4.640966 14 C 5.999981 5.932779 6.956728 5.128533 5.531462 15 H 6.399472 6.297869 7.305315 5.640867 6.047232 16 H 6.960846 6.823324 7.950072 6.098563 6.523761 6 7 8 9 10 6 C 0.000000 7 H 1.080276 0.000000 8 H 1.087209 1.777020 0.000000 9 C 1.613616 2.179316 2.213452 0.000000 10 H 2.203837 2.467386 3.082726 1.082568 0.000000 11 H 2.164507 3.017277 2.492717 1.052195 1.774705 12 C 2.623279 2.827088 2.823835 1.539404 2.148964 13 H 2.724269 2.911364 2.537472 2.174707 3.000713 14 C 3.832523 3.886050 4.147619 2.541841 2.691557 15 H 4.503438 4.480883 5.000981 3.125834 2.888936 16 H 4.709868 4.679494 4.873489 3.557153 3.780630 11 12 13 14 15 11 H 0.000000 12 C 2.119957 0.000000 13 H 2.632512 1.033716 0.000000 14 C 3.040991 1.333770 2.073532 0.000000 15 H 3.624283 2.297060 3.145693 1.102491 0.000000 16 H 4.015930 2.138649 2.469320 1.104289 1.630319 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 2.952560 0.524829 -0.227273 2 1 0 2.751715 1.008920 -1.162948 3 1 0 3.903901 0.661940 0.245562 4 6 0 2.030690 -0.224602 0.319895 5 1 0 2.214861 -0.698669 1.260286 6 6 0 0.666703 -0.472937 -0.353701 7 1 0 0.630263 0.116415 -1.258319 8 1 0 0.568030 -1.529347 -0.590941 9 6 0 -0.607003 -0.025384 0.530112 10 1 0 -0.529561 1.038529 0.714626 11 1 0 -0.572807 -0.590765 1.416841 12 6 0 -1.945465 -0.311607 -0.174415 13 1 0 -1.937116 -1.162997 -0.760619 14 6 0 -3.043503 0.431901 -0.031413 15 1 0 -3.360101 1.436166 0.295246 16 1 0 -3.993075 0.186611 -0.538958 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5153080 1.2746096 1.2628857 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 209.0680594594 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) = -231.662946985 A.U. after 13 cycles Convg = 0.7595D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001551298 -0.001529874 0.003038960 2 1 -0.005482242 -0.003661906 0.002904383 3 1 -0.001080829 -0.002588490 0.004057355 4 6 0.025108957 0.007797818 -0.003795917 5 1 0.000112203 0.003302677 -0.005044593 6 6 0.000334052 0.021910999 0.007066562 7 1 0.002313045 -0.005611050 -0.002517334 8 1 0.000902618 -0.000319921 0.002093014 9 6 0.005903240 -0.039968280 0.014694248 10 1 -0.004414379 0.004755372 -0.004023737 11 1 -0.010342984 0.019758707 -0.013426709 12 6 -0.025411996 0.043729134 0.042504264 13 1 0.019544930 -0.016115732 -0.025326273 14 6 0.053131621 -0.012142902 0.016162104 15 1 -0.045429491 -0.004494754 -0.017711836 16 1 -0.013637447 -0.014821797 -0.020674492 ------------------------------------------------------------------- Cartesian Forces: Max 0.053131621 RMS 0.018317394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047804919 RMS 0.011999083 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Eigenvalues --- 0.00026 0.00237 0.00260 0.01243 0.01322 Eigenvalues --- 0.02125 0.02670 0.02685 0.03091 0.03927 Eigenvalues --- 0.04068 0.05402 0.05600 0.09002 0.09508 Eigenvalues --- 0.10228 0.12885 0.13007 0.15788 0.16004 Eigenvalues --- 0.16030 0.17784 0.20332 0.21544 0.22254 Eigenvalues --- 0.22970 0.24788 0.28774 0.30760 0.35993 Eigenvalues --- 0.36211 0.37073 0.37230 0.37230 0.37233 Eigenvalues --- 0.37235 0.37294 0.37515 0.37993 0.41096 Eigenvalues --- 0.58775 0.711011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06756788D-02. Quartic linear search produced a step of 0.20825. Iteration 1 RMS(Cart)= 0.06003534 RMS(Int)= 0.01791980 Iteration 2 RMS(Cart)= 0.02091780 RMS(Int)= 0.00116888 Iteration 3 RMS(Cart)= 0.00094350 RMS(Int)= 0.00072117 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00072117 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02666 0.00119 -0.00042 0.00285 0.00243 2.02908 R2 2.02423 0.00113 -0.00057 0.00250 0.00193 2.02616 R3 2.47178 0.01502 -0.00296 0.01359 0.01063 2.48241 R4 2.02032 0.00513 -0.00202 0.00946 0.00744 2.02776 R5 2.91279 -0.01710 0.00720 -0.02401 -0.01681 2.89598 R6 2.04143 0.00217 -0.00078 0.00510 0.00432 2.04575 R7 2.05453 -0.00146 -0.00005 0.00048 0.00042 2.05495 R8 3.04929 -0.02691 0.01810 -0.03202 -0.01392 3.03537 R9 2.04576 -0.00090 -0.00025 0.00029 0.00004 2.04580 R10 1.98836 0.02498 -0.00905 0.04624 0.03719 2.02555 R11 2.90905 -0.01146 0.00519 -0.01961 -0.01442 2.89464 R12 1.95344 0.03431 -0.01014 0.07487 0.06473 2.01817 R13 2.52046 -0.03420 0.00132 -0.00601 -0.00470 2.51576 R14 2.08341 -0.01683 0.00818 -0.03116 -0.02298 2.06042 R15 2.08680 -0.01132 -0.00386 -0.03108 -0.03494 2.05187 A1 2.08709 -0.00797 0.00739 -0.03258 -0.02519 2.06190 A2 2.08472 0.00633 -0.00579 0.02435 0.01857 2.10329 A3 2.11137 0.00164 -0.00160 0.00823 0.00662 2.11799 A4 2.09510 -0.00004 0.00164 -0.00109 0.00054 2.09564 A5 2.13315 0.00626 -0.00634 0.02556 0.01921 2.15236 A6 2.05487 -0.00622 0.00468 -0.02446 -0.01978 2.03509 A7 1.88378 0.00413 -0.00488 0.01453 0.00974 1.89352 A8 1.90945 0.00430 0.00106 0.00540 0.00638 1.91583 A9 1.99814 -0.01386 0.00654 -0.01824 -0.01169 1.98645 A10 1.92230 -0.00408 0.00725 -0.01743 -0.01019 1.91212 A11 1.85534 0.00665 -0.00839 0.01748 0.00916 1.86450 A12 1.89376 0.00285 -0.00147 -0.00220 -0.00373 1.89003 A13 1.88543 0.00224 -0.00413 0.01145 0.00726 1.89269 A14 1.86179 0.00619 -0.00637 0.01689 0.01052 1.87230 A15 1.96500 -0.01047 -0.00125 -0.00445 -0.00576 1.95924 A16 1.96288 -0.00573 0.01421 -0.02873 -0.01453 1.94835 A17 1.89962 0.00513 -0.00356 0.00779 0.00416 1.90377 A18 1.89024 0.00220 0.00167 -0.00372 -0.00210 1.88815 A19 1.98848 0.00788 -0.00198 -0.00416 -0.00621 1.98228 A20 2.16891 -0.00010 -0.00902 0.02664 0.01755 2.18646 A21 2.12536 -0.00779 0.01145 -0.02265 -0.01126 2.11411 A22 2.45903 -0.04049 -0.03255 -0.25133 -0.28730 2.17173 A23 2.13508 -0.00722 0.04252 0.06603 0.10513 2.24021 A24 1.66251 0.04780 0.00981 0.19885 0.20522 1.86773 D1 -3.12404 -0.00062 0.00248 -0.00627 -0.00379 -3.12784 D2 0.03034 -0.00082 0.00629 -0.00718 -0.00089 0.02945 D3 0.01719 -0.00049 0.00224 -0.00545 -0.00322 0.01397 D4 -3.11161 -0.00069 0.00605 -0.00636 -0.00031 -3.11193 D5 -0.06367 0.00123 -0.00648 0.01339 0.00689 -0.05678 D6 2.02804 0.00123 0.00003 0.00407 0.00410 2.03214 D7 -2.12557 -0.00151 0.00334 -0.00748 -0.00412 -2.12969 D8 3.09043 0.00100 -0.00276 0.01234 0.00957 3.10000 D9 -1.10104 0.00100 0.00375 0.00303 0.00678 -1.09426 D10 1.02854 -0.00174 0.00706 -0.00852 -0.00144 1.02710 D11 1.05825 -0.00004 0.00265 -0.00253 0.00006 1.05832 D12 -1.05582 0.00206 -0.00839 0.01579 0.00737 -1.04844 D13 -3.12685 0.00138 -0.00554 0.01210 0.00654 -3.12032 D14 -1.01971 -0.00158 0.01049 -0.02188 -0.01138 -1.03109 D15 -3.13378 0.00052 -0.00055 -0.00356 -0.00407 -3.13785 D16 1.07837 -0.00016 0.00231 -0.00724 -0.00491 1.07346 D17 -3.08681 -0.00185 0.00731 -0.00973 -0.00242 -3.08924 D18 1.08230 0.00025 -0.00373 0.00859 0.00489 1.08719 D19 -0.98874 -0.00043 -0.00087 0.00491 0.00405 -0.98468 D20 0.59008 0.00205 0.00421 0.01475 0.01901 0.60908 D21 -2.58268 0.00162 0.01423 0.00789 0.02203 -2.56065 D22 2.67996 0.00171 -0.00435 0.03154 0.02726 2.70722 D23 -0.49280 0.00128 0.00567 0.02468 0.03029 -0.46252 D24 -1.46422 -0.00080 0.01177 -0.00106 0.01079 -1.45343 D25 1.64620 -0.00123 0.02179 -0.00792 0.01382 1.66002 D26 0.33549 -0.00885 -0.13486 -0.10933 -0.24441 0.09108 D27 -3.12223 0.00119 -0.04802 0.01778 -0.03022 3.13073 D28 -2.83961 -0.00903 -0.12472 -0.11630 -0.24103 -3.08064 D29 -0.01415 0.00100 -0.03787 0.01081 -0.02684 -0.04099 Item Value Threshold Converged? Maximum Force 0.047805 0.000450 NO RMS Force 0.011999 0.000300 NO Maximum Displacement 0.499965 0.001800 NO RMS Displacement 0.075831 0.001200 NO Predicted change in Energy=-1.904103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993017 -2.545280 0.455968 2 1 0 -3.484313 -3.171981 1.164059 3 1 0 -5.065211 -2.545709 0.459104 4 6 0 -3.312300 -1.802418 -0.386892 5 1 0 -3.827794 -1.169167 -1.083085 6 6 0 -1.781399 -1.795222 -0.456201 7 1 0 -1.399344 -2.441077 0.324088 8 1 0 -1.455385 -2.163815 -1.425924 9 6 0 -1.128346 -0.346529 -0.222004 10 1 0 -1.408027 -0.000249 0.764843 11 1 0 -1.505118 0.300266 -0.989218 12 6 0 0.399473 -0.374803 -0.328334 13 1 0 0.764286 -1.066022 -1.056126 14 6 0 1.233184 0.391345 0.371852 15 1 0 0.924859 1.074048 1.164108 16 1 0 2.318510 0.406805 0.343692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073744 0.000000 3 H 1.072199 1.840765 0.000000 4 C 1.313633 2.076232 2.083480 0.000000 5 H 2.071152 3.029670 2.409236 1.073044 0.000000 6 C 2.507168 2.724082 3.490621 1.532486 2.229946 7 H 2.599114 2.363655 3.669845 2.138406 3.081438 8 H 3.182234 3.441069 4.090234 2.158316 2.595223 9 C 3.674301 3.931276 4.560615 2.629916 2.950459 10 H 3.640708 3.811852 4.466300 2.863662 3.261361 11 H 4.046646 4.539858 4.782414 2.837250 2.750067 12 C 4.961861 5.013505 5.932593 3.977282 4.366972 13 H 5.206396 5.235921 6.202292 4.196273 4.593317 14 C 5.995333 5.964869 6.950085 5.103893 5.492316 15 H 6.147073 6.121239 7.034246 5.350998 5.715733 16 H 6.968700 6.866838 7.952987 6.092655 6.503570 6 7 8 9 10 6 C 0.000000 7 H 1.082565 0.000000 8 H 1.087432 1.772726 0.000000 9 C 1.606249 2.181465 2.204293 0.000000 10 H 2.202790 2.480319 3.079403 1.082589 0.000000 11 H 2.179796 3.041533 2.502975 1.071876 1.782264 12 C 2.605790 2.816183 2.801030 1.531776 2.145317 13 H 2.715171 2.911539 2.503765 2.189860 3.028324 14 C 3.815031 3.867182 4.121802 2.544396 2.698849 15 H 4.264030 4.296936 4.780961 2.855696 2.599209 16 H 4.722077 4.683295 4.897133 3.573282 3.772286 11 12 13 14 15 11 H 0.000000 12 C 2.126017 0.000000 13 H 2.649795 1.067967 0.000000 14 C 3.059265 1.331284 2.093539 0.000000 15 H 3.337715 2.145363 3.087900 1.090329 0.000000 16 H 4.050695 2.178356 2.558188 1.085801 1.749445 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 -2.951587 -0.487349 -0.275321 2 1 0 -2.793655 -0.872311 -1.265164 3 1 0 -3.897929 -0.671559 0.193840 4 6 0 -2.006001 0.189458 0.335769 5 1 0 -2.166778 0.560119 1.329844 6 6 0 -0.652046 0.511182 -0.305958 7 1 0 -0.614496 0.043041 -1.281346 8 1 0 -0.542951 1.587677 -0.414431 9 6 0 0.606932 -0.041991 0.524110 10 1 0 0.528320 -1.119843 0.587786 11 1 0 0.574558 0.414509 1.493377 12 6 0 1.941283 0.324765 -0.132648 13 1 0 1.934163 1.280166 -0.609841 14 6 0 3.041138 -0.424980 -0.109853 15 1 0 3.094448 -1.428592 0.312922 16 1 0 4.006004 -0.219720 -0.563578 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5098387 1.2858297 1.2745919 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 209.5277083635 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) = -231.683667385 A.U. after 13 cycles Convg = 0.6916D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001035290 0.000934165 0.000233934 2 1 -0.003181628 -0.001943966 0.001079673 3 1 -0.000504189 -0.001146699 0.002367109 4 6 0.016282088 0.004291458 -0.002225761 5 1 -0.000083080 0.001369194 -0.002399086 6 6 0.003004785 0.018811448 0.008660849 7 1 0.001578833 -0.003674968 -0.002787782 8 1 -0.000065200 -0.000136454 0.001815875 9 6 0.002059617 -0.025064056 0.003263033 10 1 -0.004230244 0.003873316 -0.003266394 11 1 -0.005961652 0.009273327 -0.002903693 12 6 0.004008276 0.011626318 0.011003389 13 1 0.007189412 -0.001575943 -0.004586467 14 6 -0.002052108 0.000718777 0.015160442 15 1 -0.010966660 -0.006206121 -0.010685071 16 1 -0.008113540 -0.011149795 -0.014730051 ------------------------------------------------------------------- Cartesian Forces: Max 0.025064056 RMS 0.007724616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028202047 RMS 0.006974986 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.09D+00 RLast= 5.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00237 0.00260 0.01255 0.01322 Eigenvalues --- 0.02506 0.02684 0.02708 0.03201 0.03966 Eigenvalues --- 0.04124 0.05388 0.05503 0.09049 0.09419 Eigenvalues --- 0.11949 0.12830 0.12989 0.15401 0.16002 Eigenvalues --- 0.16037 0.17642 0.18380 0.21310 0.21968 Eigenvalues --- 0.22652 0.24796 0.28772 0.30795 0.32778 Eigenvalues --- 0.36618 0.36707 0.37080 0.37230 0.37232 Eigenvalues --- 0.37235 0.37246 0.37330 0.37661 0.39170 Eigenvalues --- 0.58543 0.602391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.06871966D-03. Quartic linear search produced a step of 0.31536. Iteration 1 RMS(Cart)= 0.06357890 RMS(Int)= 0.00187293 Iteration 2 RMS(Cart)= 0.00224641 RMS(Int)= 0.00030315 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00030302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02908 0.00034 0.00077 0.00083 0.00160 2.03068 R2 2.02616 0.00051 0.00061 0.00167 0.00228 2.02844 R3 2.48241 0.00495 0.00335 0.00200 0.00535 2.48776 R4 2.02776 0.00240 0.00235 0.00578 0.00813 2.03589 R5 2.89598 -0.01359 -0.00530 -0.03697 -0.04228 2.85370 R6 2.04575 0.00074 0.00136 0.00179 0.00315 2.04890 R7 2.05495 -0.00159 0.00013 -0.00188 -0.00175 2.05320 R8 3.03537 -0.02502 -0.00439 -0.07965 -0.08404 2.95133 R9 2.04580 -0.00065 0.00001 -0.00032 -0.00031 2.04549 R10 2.02555 0.00977 0.01173 0.01944 0.03117 2.05672 R11 2.89464 -0.00952 -0.00455 -0.02811 -0.03265 2.86198 R12 2.01817 0.00660 0.02041 0.00599 0.02640 2.04457 R13 2.51576 -0.02820 -0.00148 -0.03414 -0.03562 2.48015 R14 2.06042 -0.00855 -0.00725 -0.02518 -0.03243 2.02799 R15 2.05187 -0.00789 -0.01102 -0.01461 -0.02563 2.02624 A1 2.06190 -0.00428 -0.00794 -0.02284 -0.03078 2.03112 A2 2.10329 0.00342 0.00585 0.01695 0.02281 2.12610 A3 2.11799 0.00085 0.00209 0.00588 0.00797 2.12596 A4 2.09564 -0.00013 0.00017 -0.00524 -0.00509 2.09055 A5 2.15236 0.00275 0.00606 0.01760 0.02364 2.17600 A6 2.03509 -0.00262 -0.00624 -0.01219 -0.01845 2.01664 A7 1.89352 0.00368 0.00307 0.02277 0.02621 1.91974 A8 1.91583 0.00291 0.00201 -0.00133 0.00042 1.91626 A9 1.98645 -0.01132 -0.00369 -0.03541 -0.03904 1.94741 A10 1.91212 -0.00316 -0.00321 -0.02072 -0.02399 1.88812 A11 1.86450 0.00520 0.00289 0.02890 0.03206 1.89656 A12 1.89003 0.00276 -0.00118 0.00602 0.00453 1.89456 A13 1.89269 0.00153 0.00229 0.00370 0.00606 1.89874 A14 1.87230 0.00433 0.00332 0.01751 0.02086 1.89316 A15 1.95924 -0.00882 -0.00182 -0.01324 -0.01502 1.94423 A16 1.94835 -0.00476 -0.00458 -0.04501 -0.04954 1.89880 A17 1.90377 0.00458 0.00131 0.01768 0.01902 1.92280 A18 1.88815 0.00285 -0.00066 0.01784 0.01721 1.90535 A19 1.98228 0.00796 -0.00196 0.02374 0.02178 2.00405 A20 2.18646 -0.00516 0.00553 0.00658 0.01210 2.19856 A21 2.11411 -0.00280 -0.00355 -0.03016 -0.03372 2.08039 A22 2.17173 -0.00613 -0.09060 0.04067 -0.05131 2.12043 A23 2.24021 -0.01565 0.03315 -0.09274 -0.06096 2.17925 A24 1.86773 0.02199 0.06472 0.05207 0.11541 1.98314 D1 -3.12784 -0.00048 -0.00120 -0.00646 -0.00763 -3.13547 D2 0.02945 -0.00083 -0.00028 -0.02008 -0.02038 0.00907 D3 0.01397 -0.00044 -0.00101 -0.00751 -0.00850 0.00546 D4 -3.11193 -0.00079 -0.00010 -0.02113 -0.02125 -3.13318 D5 -0.05678 0.00102 0.00217 0.02241 0.02451 -0.03227 D6 2.03214 0.00113 0.00129 0.01020 0.01140 2.04354 D7 -2.12969 -0.00099 -0.00130 -0.00752 -0.00870 -2.13839 D8 3.10000 0.00066 0.00302 0.00918 0.01215 3.11215 D9 -1.09426 0.00077 0.00214 -0.00303 -0.00095 -1.09522 D10 1.02710 -0.00135 -0.00045 -0.02075 -0.02106 1.00604 D11 1.05832 -0.00012 0.00002 -0.00537 -0.00548 1.05284 D12 -1.04844 0.00223 0.00232 0.03625 0.03846 -1.00998 D13 -3.12032 0.00109 0.00206 0.01090 0.01284 -3.10748 D14 -1.03109 -0.00146 -0.00359 -0.03218 -0.03568 -1.06677 D15 -3.13785 0.00089 -0.00128 0.00944 0.00826 -3.12959 D16 1.07346 -0.00025 -0.00155 -0.01592 -0.01736 1.05610 D17 -3.08924 -0.00196 -0.00076 -0.02643 -0.02718 -3.11641 D18 1.08719 0.00039 0.00154 0.01519 0.01676 1.10395 D19 -0.98468 -0.00075 0.00128 -0.01016 -0.00886 -0.99354 D20 0.60908 0.00173 0.00599 0.05771 0.06367 0.67275 D21 -2.56065 0.00167 0.00695 0.06367 0.07069 -2.48996 D22 2.70722 0.00111 0.00860 0.06583 0.07437 2.78159 D23 -0.46252 0.00106 0.00955 0.07180 0.08139 -0.38113 D24 -1.45343 -0.00020 0.00340 0.03255 0.03590 -1.41753 D25 1.66002 -0.00026 0.00436 0.03852 0.04292 1.70294 D26 0.09108 -0.00254 -0.07708 0.05854 -0.01848 0.07260 D27 3.13073 0.00174 -0.00953 0.06170 0.05226 -3.10020 D28 -3.08064 -0.00245 -0.07601 0.06579 -0.01031 -3.09095 D29 -0.04099 0.00184 -0.00846 0.06895 0.06043 0.01944 Item Value Threshold Converged? Maximum Force 0.028202 0.000450 NO RMS Force 0.006975 0.000300 NO Maximum Displacement 0.180015 0.001800 NO RMS Displacement 0.063473 0.001200 NO Predicted change in Energy=-6.349091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.963083 -2.509657 0.460721 2 1 0 -3.507995 -3.160337 1.184774 3 1 0 -5.035970 -2.476517 0.457136 4 6 0 -3.243881 -1.791555 -0.376036 5 1 0 -3.734400 -1.145527 -1.085058 6 6 0 -1.734908 -1.796011 -0.434571 7 1 0 -1.336096 -2.450101 0.332681 8 1 0 -1.405298 -2.166894 -1.401165 9 6 0 -1.147748 -0.364019 -0.225299 10 1 0 -1.452762 -0.000902 0.747717 11 1 0 -1.559509 0.292546 -0.989449 12 6 0 0.362975 -0.365266 -0.332141 13 1 0 0.763693 -1.016923 -1.097227 14 6 0 1.187505 0.355235 0.391405 15 1 0 0.834054 0.978788 1.190119 16 1 0 2.253483 0.367333 0.276323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073405 1.825315 0.000000 4 C 1.316467 2.092713 2.091634 0.000000 5 H 2.074266 3.043494 2.417433 1.077345 0.000000 6 C 2.505115 2.761793 3.486437 1.510115 2.200961 7 H 2.630780 2.438779 3.702061 2.139067 3.076323 8 H 3.182197 3.477836 4.090346 2.138261 2.562778 9 C 3.605621 3.921539 4.477347 2.540543 2.835615 10 H 3.560608 3.794342 4.364915 2.770806 3.142468 11 H 3.966422 4.521752 4.673981 2.748975 2.609089 12 C 4.893038 5.009777 5.850551 3.878871 4.238417 13 H 5.195947 5.296137 6.179203 4.144975 4.499947 14 C 5.894147 5.919156 6.837747 4.983458 5.353259 15 H 5.976102 5.998815 6.850809 5.172736 5.528102 16 H 6.852501 6.816478 7.826641 5.942002 6.324306 6 7 8 9 10 6 C 0.000000 7 H 1.084233 0.000000 8 H 1.086509 1.758186 0.000000 9 C 1.561779 2.167615 2.167798 0.000000 10 H 2.167908 2.486854 3.051470 1.082427 0.000000 11 H 2.168115 3.052877 2.498426 1.088371 1.765008 12 C 2.541385 2.770445 2.741435 1.514496 2.143771 13 H 2.699833 2.916805 2.473728 2.200034 3.057579 14 C 3.721639 3.773847 4.036962 2.520130 2.687899 15 H 4.115664 4.147533 4.650243 2.781020 2.526863 16 H 4.592678 4.563572 4.756358 3.514949 3.754206 11 12 13 14 15 11 H 0.000000 12 C 2.135583 0.000000 13 H 2.669006 1.081938 0.000000 14 C 3.075187 1.312436 2.068444 0.000000 15 H 3.309167 2.084627 3.036407 1.073168 0.000000 16 H 4.018293 2.116825 2.454033 1.072240 1.795461 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 -2.914697 -0.480435 -0.258115 2 1 0 -2.816863 -0.880597 -1.250607 3 1 0 -3.846753 -0.665742 0.241015 4 6 0 -1.943922 0.199539 0.314873 5 1 0 -2.075210 0.581185 1.313764 6 6 0 -0.613345 0.506595 -0.329896 7 1 0 -0.566751 0.057700 -1.315737 8 1 0 -0.497543 1.581199 -0.440878 9 6 0 0.577095 -0.035962 0.523120 10 1 0 0.479384 -1.110078 0.614634 11 1 0 0.520230 0.407109 1.515595 12 6 0 1.910653 0.315605 -0.102758 13 1 0 1.957875 1.300536 -0.548033 14 6 0 2.977817 -0.448092 -0.123207 15 1 0 2.959211 -1.447920 0.266264 16 1 0 3.924815 -0.166897 -0.540128 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4982767 1.3365541 1.3234744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0761011638 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) = -231.690547395 A.U. after 11 cycles Convg = 0.9982D-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 0.000077516 0.000980064 0.000064642 2 1 -0.000087541 -0.000241163 -0.000275716 3 1 0.000044389 0.000215545 0.000291574 4 6 0.000886330 -0.000995311 -0.000887086 5 1 0.000040652 -0.000403800 -0.000037475 6 6 0.001179351 0.006177128 0.003768853 7 1 0.000050803 -0.000924755 -0.001041062 8 1 -0.000230432 -0.000223905 -0.000102335 9 6 0.001115564 -0.007234376 -0.000084491 10 1 -0.001194304 0.002385514 -0.000473672 11 1 0.000106408 -0.000012518 0.001608845 12 6 0.002259919 -0.005562605 -0.009668226 13 1 -0.001028551 0.003590039 0.000462707 14 6 -0.000366993 0.004490403 0.011191676 15 1 -0.003020059 0.002743559 -0.000021034 16 1 0.000166947 -0.004983818 -0.004797201 ------------------------------------------------------------------- Cartesian Forces: Max 0.011191676 RMS 0.003152632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007878690 RMS 0.001759543 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.08D+00 RLast= 2.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00019 0.00237 0.00257 0.01260 0.01290 Eigenvalues --- 0.02495 0.02684 0.02708 0.03227 0.04056 Eigenvalues --- 0.04168 0.05289 0.05403 0.08961 0.09155 Eigenvalues --- 0.12208 0.12631 0.12954 0.14831 0.16000 Eigenvalues --- 0.16045 0.16526 0.17960 0.21359 0.21975 Eigenvalues --- 0.23141 0.25044 0.28760 0.29348 0.32621 Eigenvalues --- 0.36505 0.37032 0.37226 0.37231 0.37233 Eigenvalues --- 0.37244 0.37320 0.37377 0.37718 0.38980 Eigenvalues --- 0.59110 0.623151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71139378D-03. Quartic linear search produced a step of 0.17668. Iteration 1 RMS(Cart)= 0.08701452 RMS(Int)= 0.00444335 Iteration 2 RMS(Cart)= 0.00579077 RMS(Int)= 0.00017764 Iteration 3 RMS(Cart)= 0.00002406 RMS(Int)= 0.00017646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00008 0.00028 0.00001 0.00029 2.03097 R2 2.02844 -0.00004 0.00040 -0.00033 0.00008 2.02852 R3 2.48776 -0.00049 0.00095 -0.00155 -0.00061 2.48715 R4 2.03589 -0.00024 0.00144 -0.00121 0.00023 2.03612 R5 2.85370 -0.00099 -0.00747 0.00548 -0.00199 2.85171 R6 2.04890 -0.00016 0.00056 -0.00096 -0.00041 2.04850 R7 2.05320 0.00010 -0.00031 0.00114 0.00083 2.05403 R8 2.95133 -0.00518 -0.01485 -0.00679 -0.02164 2.92969 R9 2.04549 0.00071 -0.00005 0.00283 0.00278 2.04827 R10 2.05672 -0.00118 0.00551 -0.00715 -0.00165 2.05508 R11 2.86198 -0.00178 -0.00577 -0.00247 -0.00824 2.85374 R12 2.04457 -0.00287 0.00466 -0.00976 -0.00510 2.03947 R13 2.48015 0.00273 -0.00629 0.00990 0.00361 2.48375 R14 2.02799 0.00257 -0.00573 0.00937 0.00364 2.03163 R15 2.02624 0.00062 -0.00453 0.00433 -0.00020 2.02604 A1 2.03112 -0.00009 -0.00544 0.00197 -0.00347 2.02765 A2 2.12610 0.00002 0.00403 -0.00194 0.00209 2.12819 A3 2.12596 0.00007 0.00141 -0.00003 0.00138 2.12734 A4 2.09055 -0.00028 -0.00090 -0.00227 -0.00322 2.08732 A5 2.17600 0.00043 0.00418 0.00159 0.00571 2.18171 A6 2.01664 -0.00015 -0.00326 0.00072 -0.00260 2.01404 A7 1.91974 0.00020 0.00463 0.00084 0.00552 1.92525 A8 1.91626 -0.00022 0.00007 -0.00398 -0.00394 1.91231 A9 1.94741 -0.00063 -0.00690 0.00598 -0.00092 1.94649 A10 1.88812 -0.00051 -0.00424 -0.00414 -0.00838 1.87975 A11 1.89656 0.00081 0.00566 0.00015 0.00585 1.90241 A12 1.89456 0.00036 0.00080 0.00088 0.00162 1.89619 A13 1.89874 -0.00003 0.00107 0.00147 0.00252 1.90126 A14 1.89316 0.00056 0.00368 0.00042 0.00408 1.89724 A15 1.94423 0.00089 -0.00265 0.01156 0.00886 1.95308 A16 1.89880 -0.00103 -0.00875 -0.01121 -0.01994 1.87886 A17 1.92280 0.00007 0.00336 -0.00040 0.00292 1.92571 A18 1.90535 -0.00049 0.00304 -0.00236 0.00064 1.90599 A19 2.00405 0.00242 0.00385 0.00690 0.01072 2.01477 A20 2.19856 -0.00446 0.00214 -0.01559 -0.01348 2.18508 A21 2.08039 0.00204 -0.00596 0.00892 0.00293 2.08332 A22 2.12043 0.00188 -0.00906 0.00961 -0.00028 2.12014 A23 2.17925 -0.00788 -0.01077 -0.02569 -0.03729 2.14195 A24 1.98314 0.00603 0.02039 0.01759 0.03715 2.02028 D1 -3.13547 -0.00016 -0.00135 0.00090 -0.00045 -3.13592 D2 0.00907 -0.00047 -0.00360 -0.01668 -0.02028 -0.01121 D3 0.00546 -0.00015 -0.00150 0.00162 0.00012 0.00558 D4 -3.13318 -0.00046 -0.00375 -0.01596 -0.01972 3.13029 D5 -0.03227 0.00085 0.00433 0.01860 0.02292 -0.00935 D6 2.04354 0.00022 0.00201 0.01159 0.01358 2.05712 D7 -2.13839 0.00011 -0.00154 0.01391 0.01239 -2.12599 D8 3.11215 0.00055 0.00215 0.00169 0.00383 3.11599 D9 -1.09522 -0.00008 -0.00017 -0.00532 -0.00551 -1.10072 D10 1.00604 -0.00019 -0.00372 -0.00300 -0.00670 0.99934 D11 1.05284 -0.00025 -0.00097 -0.00800 -0.00900 1.04385 D12 -1.00998 0.00069 0.00680 0.00435 0.01114 -0.99884 D13 -3.10748 0.00039 0.00227 -0.00011 0.00214 -3.10533 D14 -1.06677 -0.00064 -0.00630 -0.01296 -0.01927 -1.08604 D15 -3.12959 0.00030 0.00146 -0.00062 0.00087 -3.12872 D16 1.05610 0.00000 -0.00307 -0.00507 -0.00813 1.04797 D17 -3.11641 -0.00068 -0.00480 -0.00861 -0.01342 -3.12983 D18 1.10395 0.00026 0.00296 0.00374 0.00672 1.11067 D19 -0.99354 -0.00004 -0.00157 -0.00071 -0.00228 -0.99582 D20 0.67275 0.00080 0.01125 0.17560 0.18683 0.85958 D21 -2.48996 0.00101 0.01249 0.18877 0.20127 -2.28869 D22 2.78159 0.00140 0.01314 0.18484 0.19797 2.97955 D23 -0.38113 0.00161 0.01438 0.19800 0.21241 -0.16872 D24 -1.41753 -0.00013 0.00634 0.16940 0.17572 -1.24182 D25 1.70294 0.00008 0.00758 0.18256 0.19016 1.89310 D26 0.07260 -0.00212 -0.00326 -0.06567 -0.06889 0.00371 D27 -3.10020 -0.00068 0.00923 -0.00199 0.00725 -3.09294 D28 -3.09095 -0.00191 -0.00182 -0.05202 -0.05385 3.13839 D29 0.01944 -0.00046 0.01068 0.01166 0.02229 0.04173 Item Value Threshold Converged? Maximum Force 0.007879 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.309280 0.001800 NO RMS Displacement 0.087713 0.001200 NO Predicted change in Energy=-1.299933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.942358 -2.484313 0.495649 2 1 0 -3.488610 -3.104516 1.247001 3 1 0 -5.015226 -2.449134 0.495264 4 6 0 -3.224185 -1.806440 -0.374383 5 1 0 -3.718452 -1.191935 -1.108561 6 6 0 -1.716168 -1.793501 -0.428976 7 1 0 -1.305836 -2.415937 0.357977 8 1 0 -1.382820 -2.200639 -1.380067 9 6 0 -1.153901 -0.356355 -0.280713 10 1 0 -1.473734 0.049901 0.671914 11 1 0 -1.578591 0.266836 -1.064248 12 6 0 0.352383 -0.327250 -0.384516 13 1 0 0.769051 -0.853259 -1.229776 14 6 0 1.157996 0.282863 0.455873 15 1 0 0.779475 0.819173 1.307297 16 1 0 2.221034 0.314700 0.320194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074741 0.000000 3 H 1.073445 1.823511 0.000000 4 C 1.316145 2.093754 2.092168 0.000000 5 H 2.072164 3.042937 2.415456 1.077466 0.000000 6 C 2.507603 2.769334 3.488246 1.509061 2.198376 7 H 2.640999 2.455403 3.712078 2.141939 3.077277 8 H 3.185909 3.486091 4.095484 2.134811 2.558588 9 C 3.592553 3.916269 4.460011 2.529348 2.821427 10 H 3.542233 3.786925 4.338035 2.757684 3.122660 11 H 3.948353 4.511769 4.649628 2.735392 2.590171 12 C 4.885939 5.012811 5.838461 3.870394 4.224171 13 H 5.275870 5.415742 6.243432 4.193589 4.501898 14 C 5.802797 5.804409 6.750854 4.925244 5.329374 15 H 5.819578 5.797889 6.702222 5.074562 5.487465 16 H 6.771458 6.719378 7.748089 5.884903 6.291962 6 7 8 9 10 6 C 0.000000 7 H 1.084018 0.000000 8 H 1.086948 1.753019 0.000000 9 C 1.550327 2.161686 2.159251 0.000000 10 H 2.160755 2.491406 3.046936 1.083898 0.000000 11 H 2.160436 3.048670 2.495295 1.087500 1.752802 12 C 2.535896 2.768320 2.740736 1.510136 2.143126 13 H 2.775184 3.044352 2.543338 2.201222 3.076070 14 C 3.654458 3.655622 3.999275 2.509188 2.650839 15 H 4.008608 3.964299 4.584398 2.764341 2.464232 16 H 4.528502 4.460563 4.712280 3.493077 3.720905 11 12 13 14 15 11 H 0.000000 12 C 2.131580 0.000000 13 H 2.606422 1.079241 0.000000 14 C 3.130485 1.314346 2.069653 0.000000 15 H 3.389657 2.087804 3.038729 1.075095 0.000000 16 H 4.044270 2.097754 2.423797 1.072134 1.818504 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 2.886853 0.558535 -0.109212 2 1 0 2.775229 1.256812 -0.918545 3 1 0 3.820362 0.591951 0.419680 4 6 0 1.933827 -0.289187 0.215359 5 1 0 2.084014 -0.969484 1.037292 6 6 0 0.592558 -0.387346 -0.469205 7 1 0 0.520494 0.347594 -1.262782 8 1 0 0.484487 -1.370988 -0.918899 9 6 0 -0.573052 -0.168061 0.529184 10 1 0 -0.476532 0.816660 0.971724 11 1 0 -0.488618 -0.899122 1.329858 12 6 0 -1.920416 -0.314275 -0.136956 13 1 0 -2.046743 -1.202063 -0.737486 14 6 0 -2.915351 0.537746 -0.028933 15 1 0 -2.827573 1.431189 0.562577 16 1 0 -3.871632 0.372972 -0.484836 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6812559 1.3664636 1.3437466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6477930821 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) = -231.691945108 A.U. after 13 cycles Convg = 0.5827D-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 0.000176903 -0.000007335 0.000533817 2 1 0.000209165 0.000152530 -0.000176114 3 1 0.000043294 0.000053170 -0.000288005 4 6 -0.000179843 0.000583411 0.000039588 5 1 0.000100178 -0.000529877 -0.000246687 6 6 0.000571010 -0.000018586 0.000778325 7 1 -0.000387184 -0.000509281 -0.000224621 8 1 -0.000115711 -0.000119762 -0.000267908 9 6 -0.000112629 -0.000709794 0.001023320 10 1 0.000338534 0.000815427 -0.000236061 11 1 0.000021571 -0.000185461 -0.000178858 12 6 0.000998700 -0.002659737 -0.003540909 13 1 -0.000966702 0.001463164 0.000215858 14 6 -0.001514278 0.004904185 0.002575009 15 1 0.000036190 -0.000557610 0.000455216 16 1 0.000780801 -0.002674445 -0.000461971 ------------------------------------------------------------------- Cartesian Forces: Max 0.004904185 RMS 0.001210945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002339738 RMS 0.000653003 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.08D+00 RLast= 4.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00188 0.00238 0.01278 0.01293 Eigenvalues --- 0.02682 0.02701 0.02899 0.03095 0.04101 Eigenvalues --- 0.04142 0.05373 0.05478 0.09028 0.09055 Eigenvalues --- 0.12252 0.12656 0.13020 0.14018 0.15846 Eigenvalues --- 0.16010 0.16048 0.17933 0.21412 0.21958 Eigenvalues --- 0.22896 0.24347 0.28824 0.29246 0.32573 Eigenvalues --- 0.36392 0.37027 0.37221 0.37231 0.37233 Eigenvalues --- 0.37244 0.37352 0.37377 0.37705 0.38594 Eigenvalues --- 0.59091 0.619991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10020399D-03. Quartic linear search produced a step of 0.41368. Iteration 1 RMS(Cart)= 0.14088900 RMS(Int)= 0.01062180 Iteration 2 RMS(Cart)= 0.01485480 RMS(Int)= 0.00042995 Iteration 3 RMS(Cart)= 0.00010570 RMS(Int)= 0.00042309 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 -0.00012 0.00012 -0.00037 -0.00025 2.03072 R2 2.02852 -0.00004 0.00003 -0.00008 -0.00005 2.02846 R3 2.48715 -0.00029 -0.00025 -0.00326 -0.00351 2.48364 R4 2.03612 -0.00018 0.00009 -0.00042 -0.00032 2.03579 R5 2.85171 -0.00036 -0.00082 -0.00326 -0.00408 2.84763 R6 2.04850 -0.00002 -0.00017 0.00027 0.00010 2.04860 R7 2.05403 0.00024 0.00034 0.00148 0.00182 2.05586 R8 2.92969 0.00020 -0.00895 -0.00214 -0.01110 2.91860 R9 2.04827 0.00000 0.00115 -0.00019 0.00096 2.04923 R10 2.05508 0.00001 -0.00068 0.00134 0.00066 2.05574 R11 2.85374 -0.00060 -0.00341 -0.00642 -0.00983 2.84391 R12 2.03947 -0.00126 -0.00211 -0.00306 -0.00517 2.03430 R13 2.48375 0.00199 0.00149 -0.00012 0.00137 2.48513 R14 2.03163 0.00007 0.00151 -0.00133 0.00018 2.03181 R15 2.02604 0.00075 -0.00008 0.00310 0.00302 2.02906 A1 2.02765 0.00037 -0.00144 0.00059 -0.00085 2.02680 A2 2.12819 -0.00021 0.00087 -0.00014 0.00072 2.12891 A3 2.12734 -0.00015 0.00057 -0.00045 0.00011 2.12745 A4 2.08732 0.00031 -0.00133 0.00199 0.00058 2.08790 A5 2.18171 -0.00055 0.00236 -0.00057 0.00171 2.18342 A6 2.01404 0.00024 -0.00108 -0.00103 -0.00219 2.01185 A7 1.92525 -0.00022 0.00228 -0.00093 0.00134 1.92659 A8 1.91231 -0.00011 -0.00163 -0.00183 -0.00346 1.90885 A9 1.94649 -0.00023 -0.00038 -0.00129 -0.00168 1.94481 A10 1.87975 -0.00012 -0.00347 -0.00500 -0.00848 1.87127 A11 1.90241 0.00042 0.00242 0.00627 0.00867 1.91108 A12 1.89619 0.00027 0.00067 0.00272 0.00339 1.89958 A13 1.90126 0.00041 0.00104 0.01521 0.01618 1.91744 A14 1.89724 0.00020 0.00169 -0.00248 -0.00077 1.89647 A15 1.95308 -0.00021 0.00366 0.00087 0.00445 1.95753 A16 1.87886 -0.00014 -0.00825 -0.00871 -0.01695 1.86192 A17 1.92571 -0.00025 0.00121 0.00050 0.00154 1.92725 A18 1.90599 0.00001 0.00026 -0.00583 -0.00559 1.90040 A19 2.01477 0.00017 0.00443 -0.00232 0.00209 2.01686 A20 2.18508 -0.00126 -0.00558 -0.00109 -0.00670 2.17838 A21 2.08332 0.00109 0.00121 0.00332 0.00451 2.08783 A22 2.12014 0.00123 -0.00012 0.00372 0.00160 2.12174 A23 2.14195 -0.00234 -0.01543 -0.02276 -0.04019 2.10176 A24 2.02028 0.00119 0.01537 0.02416 0.03752 2.05780 D1 -3.13592 -0.00007 -0.00019 -0.00933 -0.00953 3.13774 D2 -0.01121 0.00010 -0.00839 0.01959 0.01120 -0.00001 D3 0.00558 0.00003 0.00005 -0.00278 -0.00274 0.00285 D4 3.13029 0.00020 -0.00816 0.02614 0.01799 -3.13490 D5 -0.00935 0.00036 0.00948 0.19018 0.19967 0.19032 D6 2.05712 0.00001 0.00562 0.18237 0.18799 2.24512 D7 -2.12599 0.00013 0.00513 0.18373 0.18887 -1.93713 D8 3.11599 0.00052 0.00159 0.21804 0.21962 -2.94758 D9 -1.10072 0.00018 -0.00228 0.21023 0.20794 -0.89278 D10 0.99934 0.00029 -0.00277 0.21159 0.20882 1.20816 D11 1.04385 0.00014 -0.00372 0.01946 0.01569 1.05954 D12 -0.99884 -0.00003 0.00461 0.02279 0.02742 -0.97142 D13 -3.10533 -0.00004 0.00089 0.03119 0.03212 -3.07322 D14 -1.08604 0.00028 -0.00797 0.01720 0.00917 -1.07686 D15 -3.12872 0.00011 0.00036 0.02053 0.02090 -3.10782 D16 1.04797 0.00010 -0.00336 0.02893 0.02560 1.07357 D17 -3.12983 0.00003 -0.00555 0.01817 0.01257 -3.11726 D18 1.11067 -0.00013 0.00278 0.02151 0.02430 1.13497 D19 -0.99582 -0.00014 -0.00094 0.02990 0.02899 -0.96683 D20 0.85958 0.00037 0.07729 0.08387 0.16115 1.02073 D21 -2.28869 0.00061 0.08326 0.06849 0.15176 -2.13693 D22 2.97955 0.00057 0.08190 0.10420 0.18607 -3.11756 D23 -0.16872 0.00082 0.08787 0.08882 0.17668 0.00797 D24 -1.24182 0.00025 0.07269 0.09033 0.16303 -1.07879 D25 1.89310 0.00050 0.07867 0.07495 0.15364 2.04674 D26 0.00371 0.00047 -0.02850 0.06154 0.03299 0.03671 D27 -3.09294 -0.00189 0.00300 -0.08221 -0.07914 3.11110 D28 3.13839 0.00073 -0.02228 0.04558 0.02324 -3.12156 D29 0.04173 -0.00164 0.00922 -0.09817 -0.08890 -0.04717 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.497848 0.001800 NO RMS Displacement 0.142701 0.001200 NO Predicted change in Energy=-8.895406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906512 -2.393893 0.550885 2 1 0 -3.448769 -2.841067 1.414189 3 1 0 -4.979347 -2.413248 0.521304 4 6 0 -3.194674 -1.860551 -0.416680 5 1 0 -3.693029 -1.425477 -1.266926 6 6 0 -1.689388 -1.801365 -0.453616 7 1 0 -1.267731 -2.423591 0.327569 8 1 0 -1.336055 -2.194652 -1.404422 9 6 0 -1.177478 -0.353227 -0.291788 10 1 0 -1.500054 0.047025 0.663032 11 1 0 -1.635187 0.265676 -1.060475 12 6 0 0.319189 -0.262536 -0.420597 13 1 0 0.727603 -0.617553 -1.351203 14 6 0 1.123706 0.224367 0.498691 15 1 0 0.751583 0.570643 1.446133 16 1 0 2.186201 0.229640 0.343837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073417 1.822894 0.000000 4 C 1.314287 2.092381 2.090538 0.000000 5 H 2.070711 3.041700 2.414140 1.077295 0.000000 6 C 2.505145 2.768592 3.485499 1.506902 2.194845 7 H 2.648380 2.472237 3.716683 2.141035 3.069319 8 H 3.235765 3.581338 4.126715 2.131131 2.483115 9 C 3.510277 3.776039 4.399888 2.521250 2.903208 10 H 3.429534 3.564099 4.263627 2.770625 3.271413 11 H 3.850806 4.366337 4.567501 2.714279 2.671579 12 C 4.831460 4.920647 5.795449 3.860168 4.262230 13 H 5.314918 5.480283 6.268978 4.219317 4.494645 14 C 5.671076 5.580551 6.648668 4.881925 5.388908 15 H 5.593549 5.411445 6.527057 4.995370 5.576716 16 H 6.636788 6.505981 7.639466 5.822465 6.316591 6 7 8 9 10 6 C 0.000000 7 H 1.084071 0.000000 8 H 1.087912 1.748392 0.000000 9 C 1.544456 2.162904 2.157302 0.000000 10 H 2.167786 2.504087 3.053913 1.084407 0.000000 11 H 2.154965 3.048581 2.502198 1.087851 1.742569 12 C 2.530507 2.783563 2.727786 1.504935 2.140029 13 H 2.837062 3.171972 2.597838 2.195806 3.075917 14 C 3.594993 3.572105 3.940041 2.500784 2.634877 15 H 3.897923 3.780774 4.486731 2.755935 2.440756 16 H 4.447595 4.355404 4.619513 3.472476 3.704553 11 12 13 14 15 11 H 0.000000 12 C 2.123214 0.000000 13 H 2.539172 1.076506 0.000000 14 C 3.169259 1.315072 2.070709 0.000000 15 H 3.474588 2.089458 3.039321 1.075188 0.000000 16 H 4.071413 2.076616 2.391319 1.073733 1.841051 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 2.815136 0.620225 -0.050994 2 1 0 2.616356 1.460155 -0.691143 3 1 0 3.776627 0.606582 0.426053 4 6 0 1.935472 -0.338962 0.132042 5 1 0 2.175911 -1.165639 0.779623 6 6 0 0.571497 -0.397081 -0.505881 7 1 0 0.485067 0.355217 -1.281630 8 1 0 0.436347 -1.366430 -0.980906 9 6 0 -0.548639 -0.192572 0.537583 10 1 0 -0.443994 0.780556 1.004499 11 1 0 -0.428637 -0.931940 1.326476 12 6 0 -1.919667 -0.341261 -0.064914 13 1 0 -2.121280 -1.289935 -0.532070 14 6 0 -2.855796 0.581963 -0.037782 15 1 0 -2.682349 1.546593 0.404296 16 1 0 -3.802067 0.410972 -0.515523 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7339605 1.4150678 1.3720839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4295254320 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) = -231.692089442 A.U. after 13 cycles Convg = 0.2191D-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 -0.001138520 -0.001115366 0.002075834 2 1 0.000391686 -0.000273363 -0.000229253 3 1 -0.000032115 0.000743870 0.000146793 4 6 -0.000368995 -0.000674615 -0.003538158 5 1 -0.000206919 0.000617811 0.000574655 6 6 0.000911100 -0.003323075 0.000735126 7 1 -0.000160872 0.000754955 0.000688217 8 1 -0.000280811 0.000529015 0.000395436 9 6 -0.001756653 0.005665338 -0.001433809 10 1 0.000418333 -0.001862226 0.000487555 11 1 -0.000453890 -0.000675497 -0.000687372 12 6 -0.000793828 0.001948042 -0.001030615 13 1 0.000140491 -0.000734952 -0.000215532 14 6 0.001262928 -0.006858558 0.000578775 15 1 0.001998949 0.001676747 -0.000909327 16 1 0.000069116 0.003581873 0.002361675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006858558 RMS 0.001819633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003761870 RMS 0.001127693 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 1.62D-01 RLast= 6.61D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00029 0.00209 0.00240 0.01276 0.01341 Eigenvalues --- 0.02682 0.02696 0.02979 0.03994 0.04074 Eigenvalues --- 0.04589 0.05348 0.05438 0.09047 0.09401 Eigenvalues --- 0.12212 0.12658 0.13122 0.15374 0.15879 Eigenvalues --- 0.16014 0.16072 0.17860 0.21298 0.21935 Eigenvalues --- 0.23034 0.24107 0.28820 0.29315 0.32751 Eigenvalues --- 0.36386 0.36996 0.37221 0.37232 0.37234 Eigenvalues --- 0.37245 0.37349 0.37388 0.37743 0.38773 Eigenvalues --- 0.59505 0.616351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.98851542D-04. Quartic linear search produced a step of -0.43786. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.08138703 RMS(Int)= 0.00243932 Iteration 2 RMS(Cart)= 0.00348148 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00008262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00010 0.00011 0.00004 0.00014 2.03086 R2 2.02846 0.00001 0.00002 -0.00012 -0.00010 2.02837 R3 2.48364 0.00215 0.00154 0.00251 0.00404 2.48769 R4 2.03579 -0.00011 0.00014 -0.00029 -0.00015 2.03565 R5 2.84763 0.00136 0.00179 0.00252 0.00431 2.85194 R6 2.04860 0.00000 -0.00004 -0.00024 -0.00028 2.04832 R7 2.05586 -0.00063 -0.00080 0.00009 -0.00071 2.05514 R8 2.91860 0.00277 0.00486 0.00458 0.00944 2.92804 R9 2.04923 -0.00038 -0.00042 0.00013 -0.00029 2.04894 R10 2.05574 0.00029 -0.00029 0.00023 -0.00006 2.05568 R11 2.84391 0.00257 0.00430 0.00234 0.00665 2.85056 R12 2.03430 0.00048 0.00226 -0.00225 0.00002 2.03432 R13 2.48513 0.00287 -0.00060 0.00250 0.00190 2.48703 R14 2.03181 -0.00095 -0.00008 -0.00138 -0.00145 2.03036 R15 2.02906 -0.00025 -0.00132 0.00249 0.00117 2.03023 A1 2.02680 0.00040 0.00037 0.00285 0.00322 2.03002 A2 2.12891 -0.00037 -0.00031 -0.00180 -0.00211 2.12680 A3 2.12745 -0.00004 -0.00005 -0.00104 -0.00109 2.12636 A4 2.08790 0.00032 -0.00025 0.00148 0.00120 2.08911 A5 2.18342 -0.00118 -0.00075 -0.00424 -0.00500 2.17842 A6 2.01185 0.00086 0.00096 0.00279 0.00373 2.01558 A7 1.92659 -0.00009 -0.00059 -0.00323 -0.00382 1.92277 A8 1.90885 0.00001 0.00151 -0.00019 0.00132 1.91018 A9 1.94481 0.00038 0.00073 -0.00059 0.00014 1.94495 A10 1.87127 0.00047 0.00371 0.00254 0.00627 1.87753 A11 1.91108 -0.00044 -0.00380 -0.00090 -0.00470 1.90637 A12 1.89958 -0.00033 -0.00148 0.00257 0.00109 1.90067 A13 1.91744 -0.00103 -0.00708 -0.00748 -0.01468 1.90276 A14 1.89647 -0.00002 0.00034 0.00380 0.00416 1.90064 A15 1.95753 -0.00079 -0.00195 -0.00519 -0.00722 1.95031 A16 1.86192 0.00071 0.00742 0.00740 0.01486 1.87677 A17 1.92725 0.00039 -0.00067 -0.00623 -0.00704 1.92021 A18 1.90040 0.00083 0.00245 0.00870 0.01117 1.91157 A19 2.01686 -0.00046 -0.00092 0.00327 0.00208 2.01895 A20 2.17838 0.00069 0.00293 -0.00417 -0.00151 2.17687 A21 2.08783 -0.00023 -0.00198 0.00145 -0.00080 2.08703 A22 2.12174 0.00032 -0.00070 0.00745 0.00700 2.12874 A23 2.10176 0.00365 0.01760 0.00049 0.01834 2.12010 A24 2.05780 -0.00376 -0.01643 -0.00730 -0.02348 2.03432 D1 3.13774 0.00004 0.00417 0.00004 0.00421 -3.14124 D2 -0.00001 -0.00066 -0.00491 -0.00848 -0.01338 -0.01339 D3 0.00285 -0.00027 0.00120 -0.00072 0.00048 0.00332 D4 -3.13490 -0.00098 -0.00788 -0.00923 -0.01711 3.13118 D5 0.19032 -0.00020 -0.08743 -0.07487 -0.16229 0.02802 D6 2.24512 0.00032 -0.08232 -0.07380 -0.15612 2.08900 D7 -1.93713 0.00016 -0.08270 -0.07109 -0.15379 -2.09091 D8 -2.94758 -0.00088 -0.09616 -0.08305 -0.17921 -3.12679 D9 -0.89278 -0.00035 -0.09105 -0.08198 -0.17304 -1.06581 D10 1.20816 -0.00052 -0.09143 -0.07927 -0.17070 1.03746 D11 1.05954 0.00028 -0.00687 0.00598 -0.00093 1.05861 D12 -0.97142 0.00002 -0.01201 -0.00090 -0.01290 -0.98432 D13 -3.07322 -0.00050 -0.01406 -0.01106 -0.02508 -3.09830 D14 -1.07686 0.00044 -0.00402 0.01108 0.00702 -1.06984 D15 -3.10782 0.00018 -0.00915 0.00420 -0.00495 -3.11277 D16 1.07357 -0.00035 -0.01121 -0.00596 -0.01713 1.05644 D17 -3.11726 0.00032 -0.00550 0.00707 0.00153 -3.11573 D18 1.13497 0.00006 -0.01064 0.00019 -0.01044 1.12453 D19 -0.96683 -0.00047 -0.01270 -0.00997 -0.02262 -0.98945 D20 1.02073 0.00051 -0.07056 0.17453 0.10393 1.12466 D21 -2.13693 0.00095 -0.06645 0.21449 0.14802 -1.98891 D22 -3.11756 -0.00109 -0.08148 0.15669 0.07523 -3.04233 D23 0.00797 -0.00065 -0.07736 0.19664 0.11932 0.12728 D24 -1.07879 0.00049 -0.07139 0.16722 0.09582 -0.98297 D25 2.04674 0.00092 -0.06727 0.20717 0.13991 2.18665 D26 0.03671 -0.00176 -0.01445 -0.03641 -0.05084 -0.01413 D27 3.11110 0.00184 0.03465 -0.02528 0.00939 3.12049 D28 -3.12156 -0.00131 -0.01017 0.00507 -0.00512 -3.12668 D29 -0.04717 0.00229 0.03893 0.01620 0.05510 0.00794 Item Value Threshold Converged? Maximum Force 0.003762 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.250138 0.001800 NO RMS Displacement 0.081246 0.001200 NO Predicted change in Energy=-6.974673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.902502 -2.448224 0.547022 2 1 0 -3.435459 -2.973434 1.360027 3 1 0 -4.975739 -2.453414 0.531298 4 6 0 -3.197484 -1.835065 -0.380322 5 1 0 -3.701855 -1.318649 -1.179899 6 6 0 -1.689981 -1.774124 -0.417066 7 1 0 -1.273101 -2.331465 0.413878 8 1 0 -1.331264 -2.234975 -1.334492 9 6 0 -1.180702 -0.311973 -0.357458 10 1 0 -1.515280 0.141255 0.568958 11 1 0 -1.625207 0.249602 -1.176237 12 6 0 0.322898 -0.239539 -0.454258 13 1 0 0.747346 -0.578419 -1.383714 14 6 0 1.117398 0.170998 0.511295 15 1 0 0.735948 0.504306 1.458806 16 1 0 2.185044 0.183315 0.392092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074687 0.000000 3 H 1.073365 1.824740 0.000000 4 C 1.316427 2.093162 2.091792 0.000000 5 H 2.073271 3.043107 2.416332 1.077218 0.000000 6 C 2.505818 2.764615 3.486694 1.509182 2.199320 7 H 2.635357 2.446040 3.706506 2.140191 3.076486 8 H 3.193248 3.497626 4.100132 2.133810 2.546223 9 C 3.576289 3.888066 4.447242 2.527398 2.836550 10 H 3.522032 3.743549 4.325332 2.763473 3.157678 11 H 3.928608 4.483035 4.631202 2.729720 2.602286 12 C 4.871843 4.989094 5.826501 3.865781 4.229619 13 H 5.370754 5.546176 6.319539 4.260005 4.514961 14 C 5.662243 5.597884 6.634325 4.841227 5.320187 15 H 5.573509 5.431857 6.498596 4.932234 5.475402 16 H 6.633794 6.518590 7.632073 5.800181 6.275559 6 7 8 9 10 6 C 0.000000 7 H 1.083922 0.000000 8 H 1.087535 1.751997 0.000000 9 C 1.549452 2.163757 2.162221 0.000000 10 H 2.161351 2.489387 3.050156 1.084254 0.000000 11 H 2.162406 3.051942 2.506904 1.087818 1.752007 12 C 2.531406 2.770745 2.737303 1.508453 2.137961 13 H 2.881784 3.222843 2.658425 2.200355 3.074140 14 C 3.539312 3.462124 3.897638 2.503849 2.633478 15 H 3.820375 3.629015 4.424877 2.763816 2.447788 16 H 4.416121 4.275905 4.603656 3.483588 3.704788 11 12 13 14 15 11 H 0.000000 12 C 2.134391 0.000000 13 H 2.521443 1.076515 0.000000 14 C 3.221153 1.316079 2.071140 0.000000 15 H 3.547306 2.093736 3.041766 1.074419 0.000000 16 H 4.120930 2.088708 2.408465 1.074350 1.827784 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 -2.841533 0.601217 -0.016606 2 1 0 -2.677539 1.510798 0.531774 3 1 0 -3.796247 0.500682 -0.496737 4 6 0 -1.923615 -0.339322 -0.092713 5 1 0 -2.124929 -1.237460 -0.652373 6 6 0 -0.557257 -0.263283 0.543617 7 1 0 -0.452774 0.664238 1.094685 8 1 0 -0.441584 -1.080684 1.251576 9 6 0 0.567718 -0.355660 -0.517844 10 1 0 0.469861 0.473553 -1.209535 11 1 0 0.440541 -1.273920 -1.087031 12 6 0 1.936537 -0.340783 0.115831 13 1 0 2.166865 -1.180835 0.748401 14 6 0 2.820648 0.622842 -0.031944 15 1 0 2.625723 1.484898 -0.642876 16 1 0 3.775100 0.588669 0.460074 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5348199 1.4149086 1.3725422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2107757888 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) = -231.692531031 A.U. after 13 cycles Convg = 0.6318D-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 0.000207958 0.000301569 -0.000198595 2 1 0.000019709 0.000183296 -0.000038067 3 1 -0.000020961 -0.000060713 -0.000049538 4 6 -0.000241426 -0.000086748 0.000297505 5 1 -0.000011514 -0.000228970 -0.000027893 6 6 -0.000198335 -0.001516827 -0.000527758 7 1 0.000151438 0.000288652 -0.000119601 8 1 0.000092151 0.000373730 0.000081447 9 6 -0.000255979 0.002387293 0.000602434 10 1 -0.000139998 -0.000234369 -0.000210460 11 1 0.000077921 -0.000571499 0.000332399 12 6 -0.000145002 -0.001260009 0.000563029 13 1 -0.000085143 0.000309414 -0.000588918 14 6 0.001117022 -0.000796020 -0.000642615 15 1 0.000025576 0.000494589 -0.000176083 16 1 -0.000593417 0.000416611 0.000702712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387293 RMS 0.000576854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001209507 RMS 0.000327967 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 6.33D-01 RLast= 5.07D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00072 0.00216 0.00240 0.01275 0.01406 Eigenvalues --- 0.02680 0.02692 0.02933 0.03436 0.04118 Eigenvalues --- 0.04278 0.05361 0.05437 0.08946 0.09045 Eigenvalues --- 0.12258 0.12660 0.13042 0.14058 0.15750 Eigenvalues --- 0.16009 0.16044 0.17832 0.21235 0.22023 Eigenvalues --- 0.22814 0.24117 0.28808 0.29259 0.32682 Eigenvalues --- 0.36366 0.37039 0.37217 0.37233 0.37235 Eigenvalues --- 0.37244 0.37339 0.37393 0.37725 0.38639 Eigenvalues --- 0.59542 0.615811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.74516619D-04. Quartic linear search produced a step of -0.13486. Iteration 1 RMS(Cart)= 0.07079465 RMS(Int)= 0.00185386 Iteration 2 RMS(Cart)= 0.00273747 RMS(Int)= 0.00009931 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00009928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 -0.00011 -0.00002 -0.00055 -0.00057 2.03029 R2 2.02837 0.00002 0.00001 -0.00008 -0.00007 2.02830 R3 2.48769 -0.00051 -0.00055 0.00063 0.00008 2.48777 R4 2.03565 -0.00008 0.00002 -0.00086 -0.00084 2.03481 R5 2.85194 0.00004 -0.00058 0.00237 0.00179 2.85373 R6 2.04832 -0.00018 0.00004 -0.00100 -0.00096 2.04736 R7 2.05514 -0.00020 0.00010 -0.00219 -0.00209 2.05305 R8 2.92804 0.00073 -0.00127 0.01061 0.00934 2.93738 R9 2.04894 -0.00023 0.00004 -0.00219 -0.00215 2.04679 R10 2.05568 -0.00058 0.00001 -0.00319 -0.00318 2.05250 R11 2.85056 0.00029 -0.00090 0.00623 0.00534 2.85590 R12 2.03432 0.00038 0.00000 0.00001 0.00001 2.03432 R13 2.48703 0.00028 -0.00026 0.00113 0.00088 2.48791 R14 2.03036 -0.00001 0.00020 0.00006 0.00026 2.03061 R15 2.03023 -0.00066 -0.00016 -0.00419 -0.00435 2.02588 A1 2.03002 0.00006 -0.00043 0.00326 0.00282 2.03284 A2 2.12680 -0.00010 0.00028 -0.00275 -0.00247 2.12433 A3 2.12636 0.00004 0.00015 -0.00049 -0.00035 2.12601 A4 2.08911 -0.00006 -0.00016 0.00051 0.00032 2.08943 A5 2.17842 -0.00001 0.00067 -0.00429 -0.00364 2.17478 A6 2.01558 0.00007 -0.00050 0.00358 0.00305 2.01864 A7 1.92277 0.00019 0.00052 0.00119 0.00170 1.92446 A8 1.91018 0.00006 -0.00018 0.00243 0.00225 1.91242 A9 1.94495 0.00017 -0.00002 0.00068 0.00066 1.94562 A10 1.87753 0.00011 -0.00085 0.00594 0.00507 1.88261 A11 1.90637 -0.00040 0.00063 -0.00623 -0.00560 1.90078 A12 1.90067 -0.00013 -0.00015 -0.00388 -0.00402 1.89664 A13 1.90276 0.00027 0.00198 -0.00553 -0.00352 1.89924 A14 1.90064 0.00002 -0.00056 -0.00389 -0.00446 1.89618 A15 1.95031 -0.00121 0.00097 -0.01017 -0.00920 1.94111 A16 1.87677 -0.00009 -0.00200 0.01033 0.00829 1.88507 A17 1.92021 0.00058 0.00095 0.00486 0.00580 1.92601 A18 1.91157 0.00046 -0.00151 0.00507 0.00350 1.91507 A19 2.01895 -0.00024 -0.00028 -0.00392 -0.00427 2.01468 A20 2.17687 0.00003 0.00020 0.00118 0.00131 2.17818 A21 2.08703 0.00022 0.00011 0.00325 0.00329 2.09032 A22 2.12874 -0.00043 -0.00094 -0.00737 -0.00878 2.11996 A23 2.12010 0.00097 -0.00247 0.02519 0.02226 2.14236 A24 2.03432 -0.00054 0.00317 -0.01742 -0.01472 2.01961 D1 -3.14124 0.00010 -0.00057 0.00971 0.00914 -3.13210 D2 -0.01339 0.00012 0.00180 -0.00834 -0.00653 -0.01992 D3 0.00332 0.00006 -0.00006 0.00373 0.00366 0.00699 D4 3.13118 0.00008 0.00231 -0.01433 -0.01201 3.11916 D5 0.02802 -0.00002 0.02189 0.09359 0.11548 0.14350 D6 2.08900 0.00026 0.02105 0.10302 0.12408 2.21308 D7 -2.09091 0.00024 0.02074 0.10021 0.12096 -1.96995 D8 -3.12679 0.00000 0.02417 0.07620 0.10036 -3.02643 D9 -1.06581 0.00028 0.02334 0.08562 0.10896 -0.95686 D10 1.03746 0.00026 0.02302 0.08282 0.10584 1.14330 D11 1.05861 0.00000 0.00013 0.01412 0.01424 1.07285 D12 -0.98432 -0.00006 0.00174 0.00704 0.00879 -0.97553 D13 -3.09830 0.00012 0.00338 0.00982 0.01319 -3.08511 D14 -1.06984 -0.00008 -0.00095 0.01642 0.01547 -1.05437 D15 -3.11277 -0.00013 0.00067 0.00934 0.01002 -3.10275 D16 1.05644 0.00005 0.00231 0.01212 0.01442 1.07086 D17 -3.11573 0.00009 -0.00021 0.01501 0.01480 -3.10092 D18 1.12453 0.00003 0.00141 0.00793 0.00935 1.13388 D19 -0.98945 0.00021 0.00305 0.01071 0.01375 -0.97570 D20 1.12466 -0.00003 -0.01402 -0.09760 -0.11163 1.01303 D21 -1.98891 -0.00032 -0.01996 -0.11858 -0.13851 -2.12742 D22 -3.04233 -0.00009 -0.01015 -0.10805 -0.11825 3.12261 D23 0.12728 -0.00039 -0.01609 -0.12903 -0.14514 -0.01785 D24 -0.98297 0.00042 -0.01292 -0.08952 -0.10244 -1.08540 D25 2.18665 0.00013 -0.01887 -0.11050 -0.12932 2.05732 D26 -0.01413 -0.00030 0.00686 -0.02505 -0.01815 -0.03228 D27 3.12049 0.00030 -0.00127 0.04617 0.04492 -3.11777 D28 -3.12668 -0.00060 0.00069 -0.04668 -0.04601 3.11049 D29 0.00794 0.00000 -0.00743 0.02454 0.01706 0.02500 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.209030 0.001800 NO RMS Displacement 0.070975 0.001200 NO Predicted change in Energy=-1.634679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.906810 -2.416247 0.545480 2 1 0 -3.435255 -2.896631 1.382839 3 1 0 -4.980103 -2.414936 0.536744 4 6 0 -3.204325 -1.856664 -0.417056 5 1 0 -3.710410 -1.376220 -1.237114 6 6 0 -1.695827 -1.797420 -0.454669 7 1 0 -1.276624 -2.401583 0.340972 8 1 0 -1.339324 -2.197163 -1.399888 9 6 0 -1.179689 -0.338888 -0.304917 10 1 0 -1.499054 0.047914 0.655044 11 1 0 -1.633328 0.271305 -1.080524 12 6 0 0.325747 -0.276686 -0.422182 13 1 0 0.734050 -0.659670 -1.341694 14 6 0 1.132380 0.200155 0.502616 15 1 0 0.752786 0.614920 1.418337 16 1 0 2.195844 0.248007 0.375942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074385 0.000000 3 H 1.073330 1.826052 0.000000 4 C 1.316470 2.091527 2.091600 0.000000 5 H 2.073131 3.041631 2.416118 1.076775 0.000000 6 C 2.504334 2.758679 3.485785 1.510130 2.201857 7 H 2.638165 2.447498 3.708674 2.141862 3.076530 8 H 3.228689 3.553273 4.129557 2.135445 2.514456 9 C 3.532108 3.805016 4.411521 2.532859 2.889567 10 H 3.446938 3.598458 4.265833 2.772141 3.240141 11 H 3.877570 4.398968 4.586105 2.726990 2.655773 12 C 4.840313 4.926190 5.800319 3.867527 4.261884 13 H 5.308913 5.459869 6.265862 4.218832 4.503066 14 C 5.678101 5.588216 6.648483 4.887056 5.381843 15 H 5.626872 5.465522 6.543948 5.013594 5.562030 16 H 6.661034 6.527776 7.655804 5.849813 6.334343 6 7 8 9 10 6 C 0.000000 7 H 1.083415 0.000000 8 H 1.086428 1.753941 0.000000 9 C 1.554394 2.163627 2.162783 0.000000 10 H 2.162276 2.479547 3.047725 1.083113 0.000000 11 H 2.162226 3.048314 2.506345 1.086135 1.755030 12 C 2.529910 2.768607 2.723344 1.511277 2.143754 13 H 2.825878 3.147766 2.581889 2.200046 3.078050 14 C 3.592416 3.549432 3.933951 2.507656 2.640239 15 H 3.914490 3.791900 4.497457 2.759313 2.444360 16 H 4.474236 4.368018 4.650789 3.493170 3.710823 11 12 13 14 15 11 H 0.000000 12 C 2.138150 0.000000 13 H 2.557225 1.076518 0.000000 14 C 3.187560 1.316543 2.073510 0.000000 15 H 3.472163 2.089218 3.040181 1.074554 0.000000 16 H 4.096876 2.099896 2.431253 1.072050 1.817588 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 2.822994 0.619848 -0.047588 2 1 0 2.625959 1.456366 -0.692351 3 1 0 3.775975 0.610346 0.446147 4 6 0 1.940355 -0.340809 0.128984 5 1 0 2.168071 -1.160050 0.789616 6 6 0 0.572832 -0.377195 -0.510587 7 1 0 0.479042 0.417263 -1.241223 8 1 0 0.437871 -1.323135 -1.027608 9 6 0 -0.554824 -0.223498 0.548142 10 1 0 -0.446893 0.737178 1.036595 11 1 0 -0.433170 -0.997933 1.299901 12 6 0 -1.921123 -0.339530 -0.087250 13 1 0 -2.109754 -1.259685 -0.613200 14 6 0 -2.854999 0.587012 -0.035476 15 1 0 -2.706466 1.503474 0.505543 16 1 0 -3.822046 0.461218 -0.480769 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6579139 1.4090869 1.3685162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0695371758 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) = -231.692374343 A.U. after 13 cycles Convg = 0.4630D-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 0.000251574 0.000557436 -0.000561043 2 1 -0.000167025 -0.000381275 0.000044800 3 1 -0.000018108 -0.000208780 0.000129432 4 6 0.000608831 0.000623314 0.001096827 5 1 0.000072726 -0.000180729 -0.000302295 6 6 -0.000604868 0.000822939 0.000089373 7 1 0.000062427 -0.000305623 -0.000068596 8 1 0.000200228 -0.000335644 -0.000021682 9 6 0.001007646 -0.002982726 0.000228044 10 1 -0.000088582 0.000847484 -0.000125475 11 1 0.000126147 0.000618067 -0.000282815 12 6 0.000146198 0.000827972 0.000160683 13 1 0.000229662 -0.000355630 -0.000277985 14 6 -0.002499033 0.004148344 -0.000039714 15 1 -0.000183694 -0.001498262 0.001035790 16 1 0.000855872 -0.002196887 -0.001105345 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148344 RMS 0.001021468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002310993 RMS 0.000631255 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 16 Trust test=-9.59D-01 RLast= 4.22D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00159 0.00212 0.00239 0.01287 0.01417 Eigenvalues --- 0.02683 0.02762 0.03034 0.04084 0.04243 Eigenvalues --- 0.05035 0.05380 0.05457 0.08925 0.09073 Eigenvalues --- 0.12434 0.12655 0.12979 0.15010 0.15768 Eigenvalues --- 0.16014 0.16036 0.17833 0.21329 0.22106 Eigenvalues --- 0.22781 0.24035 0.28798 0.29255 0.32883 Eigenvalues --- 0.36363 0.36970 0.37213 0.37234 0.37234 Eigenvalues --- 0.37247 0.37326 0.37396 0.37760 0.38638 Eigenvalues --- 0.59569 0.616771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38050719D-05. Quartic linear search produced a step of -0.67601. Iteration 1 RMS(Cart)= 0.05913505 RMS(Int)= 0.00169346 Iteration 2 RMS(Cart)= 0.00243349 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00001367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03029 0.00013 0.00038 -0.00014 0.00024 2.03054 R2 2.02830 0.00002 0.00004 0.00005 0.00010 2.02840 R3 2.48777 -0.00030 -0.00005 -0.00077 -0.00083 2.48694 R4 2.03481 0.00012 0.00057 -0.00020 0.00037 2.03518 R5 2.85373 -0.00075 -0.00121 -0.00037 -0.00158 2.85215 R6 2.04736 0.00014 0.00065 -0.00034 0.00031 2.04767 R7 2.05305 0.00021 0.00141 -0.00032 0.00109 2.05414 R8 2.93738 -0.00073 -0.00631 0.00133 -0.00498 2.93240 R9 2.04679 0.00022 0.00146 -0.00043 0.00103 2.04782 R10 2.05250 0.00050 0.00215 -0.00090 0.00125 2.05375 R11 2.85590 -0.00139 -0.00361 -0.00046 -0.00407 2.85183 R12 2.03432 0.00045 0.00000 0.00054 0.00053 2.03486 R13 2.48791 -0.00103 -0.00059 0.00001 -0.00059 2.48732 R14 2.03061 0.00037 -0.00017 0.00028 0.00010 2.03072 R15 2.02588 0.00088 0.00294 -0.00061 0.00232 2.02820 A1 2.03284 -0.00032 -0.00191 -0.00006 -0.00197 2.03087 A2 2.12433 0.00020 0.00167 -0.00037 0.00130 2.12563 A3 2.12601 0.00012 0.00024 0.00043 0.00067 2.12668 A4 2.08943 -0.00002 -0.00022 -0.00016 -0.00038 2.08905 A5 2.17478 0.00035 0.00246 0.00003 0.00249 2.17727 A6 2.01864 -0.00032 -0.00206 0.00021 -0.00186 2.01677 A7 1.92446 0.00013 -0.00115 0.00160 0.00046 1.92492 A8 1.91242 0.00030 -0.00152 0.00158 0.00006 1.91249 A9 1.94562 -0.00080 -0.00045 -0.00052 -0.00097 1.94465 A10 1.88261 -0.00029 -0.00343 -0.00023 -0.00365 1.87896 A11 1.90078 0.00044 0.00378 -0.00201 0.00178 1.90255 A12 1.89664 0.00024 0.00272 -0.00047 0.00226 1.89890 A13 1.89924 0.00004 0.00238 0.00197 0.00433 1.90358 A14 1.89618 0.00024 0.00301 -0.00170 0.00131 1.89749 A15 1.94111 0.00084 0.00622 -0.00316 0.00306 1.94418 A16 1.88507 -0.00017 -0.00561 -0.00065 -0.00624 1.87882 A17 1.92601 -0.00035 -0.00392 0.00341 -0.00051 1.92550 A18 1.91507 -0.00062 -0.00237 0.00014 -0.00220 1.91287 A19 2.01468 0.00016 0.00289 -0.00061 0.00232 2.01700 A20 2.17818 -0.00022 -0.00089 -0.00067 -0.00151 2.17667 A21 2.09032 0.00006 -0.00222 0.00129 -0.00088 2.08944 A22 2.11996 0.00107 0.00593 -0.00080 0.00515 2.12512 A23 2.14236 -0.00231 -0.01505 -0.00083 -0.01585 2.12651 A24 2.01961 0.00136 0.00995 0.00197 0.01194 2.03155 D1 -3.13210 -0.00039 -0.00618 -0.00271 -0.00889 -3.14099 D2 -0.01992 -0.00014 0.00442 0.00039 0.00480 -0.01512 D3 0.00699 -0.00002 -0.00247 -0.00038 -0.00286 0.00413 D4 3.11916 0.00022 0.00812 0.00272 0.01084 3.13000 D5 0.14350 -0.00013 -0.07807 0.04262 -0.03544 0.10806 D6 2.21308 -0.00022 -0.08388 0.04428 -0.03960 2.17348 D7 -1.96995 -0.00023 -0.08177 0.04441 -0.03736 -2.00731 D8 -3.02643 0.00011 -0.06784 0.04560 -0.02224 -3.04867 D9 -0.95686 0.00002 -0.07366 0.04727 -0.02639 -0.98325 D10 1.14330 0.00001 -0.07155 0.04740 -0.02415 1.11915 D11 1.07285 -0.00011 -0.00963 0.00460 -0.00503 1.06782 D12 -0.97553 -0.00006 -0.00594 0.00523 -0.00072 -0.97625 D13 -3.08511 0.00002 -0.00892 0.00814 -0.00077 -3.08588 D14 -1.05437 -0.00005 -0.01046 0.00428 -0.00618 -1.06054 D15 -3.10275 0.00000 -0.00677 0.00491 -0.00187 -3.10462 D16 1.07086 0.00008 -0.00975 0.00783 -0.00192 1.06894 D17 -3.10092 -0.00008 -0.01001 0.00593 -0.00407 -3.10500 D18 1.13388 -0.00003 -0.00632 0.00656 0.00024 1.13411 D19 -0.97570 0.00005 -0.00930 0.00948 0.00019 -0.97551 D20 1.01303 0.00007 0.07546 0.03958 0.11504 1.12808 D21 -2.12742 0.00047 0.09363 0.03358 0.12721 -2.00022 D22 3.12261 0.00045 0.07994 0.04226 0.12222 -3.03836 D23 -0.01785 0.00085 0.09811 0.03627 0.13438 0.11653 D24 -1.08540 -0.00036 0.06925 0.04364 0.11289 -0.97252 D25 2.05732 0.00003 0.08742 0.03765 0.12505 2.18237 D26 -0.03228 0.00131 0.01227 0.00101 0.01327 -0.01902 D27 -3.11777 -0.00158 -0.03037 -0.00664 -0.03702 3.12839 D28 3.11049 0.00172 0.03110 -0.00522 0.02590 3.13639 D29 0.02500 -0.00117 -0.01154 -0.01287 -0.02439 0.00061 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.249307 0.001800 NO RMS Displacement 0.059190 0.001200 NO Predicted change in Energy=-7.355278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897245 -2.417971 0.556980 2 1 0 -3.428717 -2.888487 1.401773 3 1 0 -4.970317 -2.434122 0.536920 4 6 0 -3.193110 -1.856124 -0.402426 5 1 0 -3.697848 -1.393455 -1.233715 6 6 0 -1.685897 -1.783275 -0.433599 7 1 0 -1.265163 -2.351952 0.387215 8 1 0 -1.319209 -2.219693 -1.359159 9 6 0 -1.187361 -0.316745 -0.340312 10 1 0 -1.519395 0.110992 0.598362 11 1 0 -1.641658 0.257802 -1.143207 12 6 0 0.315765 -0.238310 -0.449456 13 1 0 0.730021 -0.549716 -1.393339 14 6 0 1.117528 0.160893 0.515055 15 1 0 0.739396 0.482992 1.467973 16 1 0 2.183269 0.187363 0.390867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074513 0.000000 3 H 1.073381 1.825089 0.000000 4 C 1.316032 2.091989 2.091631 0.000000 5 H 2.072675 3.041932 2.416054 1.076970 0.000000 6 C 2.504825 2.761794 3.486105 1.509294 2.200021 7 H 2.638377 2.449115 3.709088 2.141578 3.076375 8 H 3.218256 3.538369 4.119671 2.135187 2.521176 9 C 3.544539 3.830456 4.423073 2.529144 2.874024 10 H 3.471533 3.645251 4.288385 2.769917 3.219553 11 H 3.890768 4.423758 4.598832 2.724783 2.638703 12 C 4.849051 4.946882 5.808373 3.864160 4.249530 13 H 5.357771 5.529702 6.306405 4.252007 4.510365 14 C 5.639171 5.545568 6.617888 4.846826 5.353693 15 H 5.544722 5.361383 6.478985 4.943122 5.523523 16 H 6.617251 6.478980 7.620191 5.806083 6.302839 6 7 8 9 10 6 C 0.000000 7 H 1.083580 0.000000 8 H 1.087006 1.752209 0.000000 9 C 1.551757 2.162733 2.162555 0.000000 10 H 2.163542 2.485016 3.050254 1.083658 0.000000 11 H 2.161364 3.048730 2.507706 1.086798 1.752017 12 C 2.528600 2.768905 2.725175 1.509123 2.141902 13 H 2.877399 3.224777 2.643735 2.199886 3.076244 14 C 3.541034 3.465248 3.888130 2.504457 2.638710 15 H 3.825440 3.636372 4.419845 2.760773 2.448825 16 H 4.419684 4.282501 4.596070 3.485671 3.709260 11 12 13 14 15 11 H 0.000000 12 C 2.135163 0.000000 13 H 2.517839 1.076799 0.000000 14 C 3.220611 1.316233 2.072944 0.000000 15 H 3.540959 2.091955 3.041986 1.074608 0.000000 16 H 4.121700 2.091629 2.416320 1.073279 1.825465 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 -2.820478 0.617838 -0.005308 2 1 0 -2.626325 1.523533 0.539301 3 1 0 -3.781303 0.542516 -0.477843 4 6 0 -1.929803 -0.347716 -0.084961 5 1 0 -2.159834 -1.241217 -0.640484 6 6 0 -0.556795 -0.305278 0.540352 7 1 0 -0.449943 0.582470 1.152425 8 1 0 -0.423998 -1.169215 1.186541 9 6 0 0.557983 -0.312132 -0.539080 10 1 0 0.451901 0.567431 -1.163122 11 1 0 0.423861 -1.184331 -1.173438 12 6 0 1.930517 -0.347963 0.087276 13 1 0 2.163048 -1.238357 0.646404 14 6 0 2.818687 0.619722 0.002374 15 1 0 2.623093 1.520096 -0.550664 16 1 0 3.778830 0.550256 0.476956 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3964555 1.4231341 1.3779672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3051781855 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) = -231.692598232 A.U. after 13 cycles Convg = 0.6059D-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 -0.000024402 0.000005648 -0.000002654 2 1 -0.000028767 -0.000079695 0.000040799 3 1 -0.000001868 0.000062052 0.000093184 4 6 0.000269571 -0.000105612 -0.000155771 5 1 0.000010634 0.000071194 -0.000022700 6 6 -0.000248165 -0.000343542 0.000071070 7 1 0.000013839 -0.000003516 0.000043189 8 1 -0.000008342 0.000086432 0.000062357 9 6 0.000102078 0.000273398 -0.000207052 10 1 0.000025282 -0.000157151 0.000036441 11 1 0.000024386 0.000119815 -0.000030985 12 6 -0.000166989 0.000489989 0.000181184 13 1 0.000059997 -0.000340947 -0.000024169 14 6 -0.000239179 0.000059963 -0.000262123 15 1 0.000134498 -0.000144877 0.000076587 16 1 0.000077427 0.000006850 0.000100643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489989 RMS 0.000152508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288017 RMS 0.000085480 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 16 18 Trust test= 9.14D-01 RLast= 2.06D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00185 0.00206 0.00240 0.01285 0.01504 Eigenvalues --- 0.02690 0.02768 0.03071 0.04080 0.04348 Eigenvalues --- 0.05134 0.05372 0.05384 0.08738 0.09099 Eigenvalues --- 0.12420 0.12674 0.12990 0.14834 0.15753 Eigenvalues --- 0.16014 0.16040 0.17805 0.21319 0.22114 Eigenvalues --- 0.22421 0.23992 0.28749 0.29210 0.32876 Eigenvalues --- 0.36339 0.36920 0.37215 0.37234 0.37239 Eigenvalues --- 0.37259 0.37314 0.37401 0.37764 0.38604 Eigenvalues --- 0.59646 0.617701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.47857462D-06. Quartic linear search produced a step of -0.08638. Iteration 1 RMS(Cart)= 0.00754250 RMS(Int)= 0.00003809 Iteration 2 RMS(Cart)= 0.00004315 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03054 0.00005 0.00003 0.00010 0.00013 2.03066 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48694 0.00013 0.00006 0.00002 0.00008 2.48702 R4 2.03518 0.00004 0.00004 0.00006 0.00010 2.03528 R5 2.85215 -0.00022 -0.00002 -0.00070 -0.00072 2.85144 R6 2.04767 0.00004 0.00006 0.00003 0.00009 2.04776 R7 2.05414 -0.00009 0.00009 -0.00036 -0.00027 2.05387 R8 2.93240 0.00029 -0.00038 0.00143 0.00105 2.93345 R9 2.04782 -0.00004 0.00010 -0.00022 -0.00012 2.04769 R10 2.05375 0.00008 0.00017 -0.00008 0.00009 2.05384 R11 2.85183 -0.00014 -0.00011 -0.00026 -0.00037 2.85146 R12 2.03486 0.00014 -0.00005 0.00065 0.00060 2.03546 R13 2.48732 -0.00010 -0.00003 -0.00031 -0.00033 2.48699 R14 2.03072 -0.00002 -0.00003 0.00002 -0.00001 2.03071 R15 2.02820 0.00007 0.00017 0.00001 0.00019 2.02839 A1 2.03087 -0.00007 -0.00007 -0.00039 -0.00047 2.03041 A2 2.12563 0.00005 0.00010 0.00016 0.00026 2.12589 A3 2.12668 0.00003 -0.00003 0.00024 0.00021 2.12689 A4 2.08905 0.00004 0.00001 0.00013 0.00013 2.08917 A5 2.17727 0.00000 0.00010 -0.00002 0.00007 2.17734 A6 2.01677 -0.00004 -0.00010 -0.00017 -0.00028 2.01649 A7 1.92492 0.00003 -0.00019 0.00057 0.00038 1.92530 A8 1.91249 0.00006 -0.00020 0.00068 0.00048 1.91297 A9 1.94465 -0.00010 0.00003 -0.00052 -0.00049 1.94415 A10 1.87896 0.00001 -0.00012 0.00058 0.00046 1.87942 A11 1.90255 0.00004 0.00033 -0.00042 -0.00009 1.90247 A12 1.89890 -0.00003 0.00015 -0.00088 -0.00073 1.89817 A13 1.90358 -0.00009 -0.00007 -0.00107 -0.00115 1.90243 A14 1.89749 0.00011 0.00027 0.00076 0.00103 1.89853 A15 1.94418 -0.00005 0.00053 -0.00101 -0.00048 1.94370 A16 1.87882 0.00002 -0.00018 0.00085 0.00068 1.87950 A17 1.92550 0.00004 -0.00046 0.00044 -0.00002 1.92548 A18 1.91287 -0.00002 -0.00011 0.00009 -0.00002 1.91286 A19 2.01700 -0.00007 0.00017 -0.00070 -0.00054 2.01646 A20 2.17667 0.00011 0.00002 0.00082 0.00084 2.17751 A21 2.08944 -0.00004 -0.00021 -0.00019 -0.00041 2.08903 A22 2.12512 0.00010 0.00031 0.00064 0.00095 2.12607 A23 2.12651 0.00006 -0.00055 0.00121 0.00065 2.12716 A24 2.03155 -0.00015 0.00024 -0.00183 -0.00159 2.02995 D1 -3.14099 0.00000 -0.00002 0.00119 0.00117 -3.13983 D2 -0.01512 -0.00008 0.00015 -0.00432 -0.00417 -0.01929 D3 0.00413 -0.00005 -0.00007 -0.00006 -0.00013 0.00400 D4 3.13000 -0.00012 0.00010 -0.00556 -0.00546 3.12454 D5 0.10806 0.00000 -0.00691 0.00880 0.00189 0.10995 D6 2.17348 0.00006 -0.00730 0.01027 0.00297 2.17645 D7 -2.00731 0.00000 -0.00722 0.00929 0.00207 -2.00524 D8 -3.04867 -0.00007 -0.00675 0.00350 -0.00324 -3.05191 D9 -0.98325 -0.00001 -0.00713 0.00498 -0.00216 -0.98540 D10 1.11915 -0.00007 -0.00706 0.00399 -0.00306 1.11608 D11 1.06782 0.00003 -0.00080 0.00096 0.00016 1.06798 D12 -0.97625 -0.00001 -0.00070 0.00011 -0.00059 -0.97684 D13 -3.08588 -0.00002 -0.00107 0.00012 -0.00095 -3.08683 D14 -1.06054 0.00003 -0.00080 0.00086 0.00006 -1.06048 D15 -3.10462 -0.00001 -0.00070 0.00001 -0.00069 -3.10531 D16 1.06894 -0.00002 -0.00108 0.00003 -0.00105 1.06789 D17 -3.10500 0.00002 -0.00093 0.00089 -0.00003 -3.10503 D18 1.13411 -0.00002 -0.00083 0.00004 -0.00079 1.13333 D19 -0.97551 -0.00003 -0.00120 0.00006 -0.00115 -0.97666 D20 1.12808 -0.00003 -0.00030 -0.02040 -0.02069 1.10738 D21 -2.00022 0.00012 0.00098 -0.01419 -0.01321 -2.01343 D22 -3.03836 -0.00015 -0.00034 -0.02214 -0.02248 -3.06084 D23 0.11653 -0.00001 0.00093 -0.01593 -0.01500 0.10154 D24 -0.97252 -0.00012 -0.00090 -0.02077 -0.02167 -0.99419 D25 2.18237 0.00002 0.00037 -0.01456 -0.01419 2.16818 D26 -0.01902 0.00007 0.00042 -0.00032 0.00011 -0.01891 D27 3.12839 -0.00010 -0.00068 -0.00256 -0.00324 3.12515 D28 3.13639 0.00022 0.00174 0.00614 0.00788 -3.13892 D29 0.00061 0.00005 0.00063 0.00390 0.00453 0.00514 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.035117 0.001800 NO RMS Displacement 0.007542 0.001200 NO Predicted change in Energy=-5.356600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897314 -2.419115 0.555455 2 1 0 -3.428614 -2.894763 1.397359 3 1 0 -4.970513 -2.430122 0.538958 4 6 0 -3.193504 -1.856313 -0.403691 5 1 0 -3.698545 -1.387514 -1.231422 6 6 0 -1.686640 -1.784643 -0.436131 7 1 0 -1.265157 -2.356444 0.382185 8 1 0 -1.320875 -2.216995 -1.363793 9 6 0 -1.187310 -0.318117 -0.337925 10 1 0 -1.518661 0.105141 0.602941 11 1 0 -1.641199 0.260337 -1.138302 12 6 0 0.315677 -0.240663 -0.446990 13 1 0 0.730602 -0.568299 -1.385434 14 6 0 1.117641 0.167842 0.513209 15 1 0 0.740763 0.499523 1.463328 16 1 0 2.183709 0.190339 0.390184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074580 0.000000 3 H 1.073382 1.824882 0.000000 4 C 1.316076 2.092233 2.091795 0.000000 5 H 2.072834 3.042228 2.416439 1.077022 0.000000 6 C 2.504571 2.761979 3.485866 1.508916 2.199536 7 H 2.638598 2.449676 3.709402 2.141554 3.076350 8 H 3.219069 3.539194 4.121376 2.135094 2.521681 9 C 3.543507 3.830635 4.420646 2.528870 2.871976 10 H 3.468734 3.643961 4.283333 2.768702 3.216333 11 H 3.890802 4.424827 4.597402 2.725713 2.637567 12 C 4.847664 4.946271 5.806000 3.863490 4.247891 13 H 5.348848 5.518645 6.298601 4.245162 4.506902 14 C 5.643040 5.552451 6.619343 4.850142 5.353365 15 H 5.554677 5.376731 6.485056 4.951180 5.525399 16 H 6.619320 6.483088 7.620488 5.808049 6.302391 6 7 8 9 10 6 C 0.000000 7 H 1.083626 0.000000 8 H 1.086862 1.752424 0.000000 9 C 1.552312 2.163191 2.162402 0.000000 10 H 2.163140 2.484432 3.049505 1.083592 0.000000 11 H 2.162650 3.049727 2.508113 1.086843 1.752435 12 C 2.528492 2.768230 2.724834 1.508928 2.141666 13 H 2.867704 3.210139 2.631962 2.199602 3.076741 14 C 3.546469 3.473746 3.893193 2.504673 2.638574 15 H 3.836359 3.653647 4.429722 2.762338 2.449652 16 H 4.423003 4.287289 4.599327 3.486035 3.709456 11 12 13 14 15 11 H 0.000000 12 C 2.135012 0.000000 13 H 2.524510 1.077118 0.000000 14 C 3.216713 1.316057 2.072811 0.000000 15 H 3.535453 2.092341 3.042333 1.074605 0.000000 16 H 4.119598 2.091929 2.416582 1.073378 1.824644 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 2.820668 0.618074 0.000159 2 1 0 2.628601 1.516139 -0.557793 3 1 0 3.779009 0.550729 0.478904 4 6 0 1.930265 -0.346972 0.089184 5 1 0 2.157861 -1.232144 0.658963 6 6 0 0.558472 -0.312169 -0.538350 7 1 0 0.452324 0.567631 -1.161994 8 1 0 0.425438 -1.184554 -1.172791 9 6 0 -0.557650 -0.304669 0.540487 10 1 0 -0.450922 0.583234 1.152375 11 1 0 -0.425642 -1.168687 1.186455 12 6 0 -1.929198 -0.346806 -0.087164 13 1 0 -2.154051 -1.235723 -0.652365 14 6 0 -2.822371 0.616175 -0.004006 15 1 0 -2.633092 1.518238 0.548471 16 1 0 -3.780639 0.543345 -0.482083 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4186262 1.4218916 1.3774662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966230756 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) = -231.692601467 A.U. after 13 cycles Convg = 0.2233D-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 -0.000022380 -0.000009800 0.000026765 2 1 -0.000004005 -0.000017161 0.000002941 3 1 0.000000186 -0.000045498 -0.000019006 4 6 0.000066011 0.000244105 0.000089706 5 1 -0.000001065 -0.000045176 -0.000032783 6 6 -0.000019637 -0.000161407 -0.000077303 7 1 -0.000001300 0.000009048 0.000004752 8 1 0.000022921 -0.000024544 -0.000002615 9 6 0.000040153 0.000107259 -0.000056997 10 1 0.000010157 0.000029322 0.000006649 11 1 -0.000056230 0.000002662 -0.000023213 12 6 -0.000009920 -0.000313100 0.000054340 13 1 -0.000046333 0.000143254 -0.000005850 14 6 0.000045912 0.000057284 0.000103832 15 1 -0.000025747 0.000014148 -0.000023122 16 1 0.000001277 0.000009604 -0.000048096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313100 RMS 0.000076058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119978 RMS 0.000034747 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 16 18 19 Trust test= 6.04D-01 RLast= 4.69D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00198 0.00221 0.00242 0.01288 0.01885 Eigenvalues --- 0.02691 0.02894 0.03115 0.04053 0.04296 Eigenvalues --- 0.05062 0.05337 0.05401 0.08562 0.09082 Eigenvalues --- 0.12406 0.12665 0.13097 0.14809 0.15705 Eigenvalues --- 0.16013 0.16041 0.17780 0.21331 0.21894 Eigenvalues --- 0.22231 0.23942 0.28297 0.29120 0.32416 Eigenvalues --- 0.36352 0.36999 0.37216 0.37233 0.37236 Eigenvalues --- 0.37256 0.37319 0.37399 0.37758 0.38616 Eigenvalues --- 0.59622 0.617771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.24639632D-07. Quartic linear search produced a step of -0.28318. Iteration 1 RMS(Cart)= 0.00218252 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00001 -0.00004 0.00006 0.00003 2.03069 R2 2.02840 0.00000 0.00000 0.00001 0.00000 2.02840 R3 2.48702 0.00005 -0.00002 0.00018 0.00016 2.48718 R4 2.03528 0.00001 -0.00003 0.00005 0.00003 2.03530 R5 2.85144 -0.00004 0.00020 -0.00031 -0.00011 2.85133 R6 2.04776 0.00000 -0.00002 0.00003 0.00000 2.04776 R7 2.05387 0.00002 0.00008 -0.00005 0.00003 2.05390 R8 2.93345 0.00004 -0.00030 0.00044 0.00014 2.93359 R9 2.04769 0.00001 0.00004 0.00000 0.00003 2.04772 R10 2.05384 0.00004 -0.00002 0.00013 0.00011 2.05395 R11 2.85146 -0.00005 0.00010 -0.00015 -0.00004 2.85142 R12 2.03546 -0.00006 -0.00017 0.00009 -0.00008 2.03538 R13 2.48699 0.00006 0.00009 0.00006 0.00015 2.48714 R14 2.03071 -0.00001 0.00000 -0.00001 -0.00001 2.03070 R15 2.02839 0.00001 -0.00005 0.00008 0.00002 2.02841 A1 2.03041 -0.00001 0.00013 -0.00021 -0.00008 2.03033 A2 2.12589 0.00001 -0.00007 0.00013 0.00006 2.12595 A3 2.12689 0.00000 -0.00006 0.00008 0.00002 2.12691 A4 2.08917 0.00000 -0.00004 0.00004 0.00000 2.08917 A5 2.17734 0.00000 -0.00002 0.00007 0.00005 2.17739 A6 2.01649 0.00000 0.00008 -0.00008 0.00000 2.01649 A7 1.92530 0.00003 -0.00011 0.00006 -0.00005 1.92526 A8 1.91297 0.00005 -0.00014 0.00037 0.00024 1.91320 A9 1.94415 -0.00012 0.00014 -0.00051 -0.00037 1.94379 A10 1.87942 -0.00002 -0.00013 0.00013 0.00000 1.87942 A11 1.90247 0.00003 0.00003 -0.00006 -0.00003 1.90243 A12 1.89817 0.00004 0.00021 0.00002 0.00023 1.89840 A13 1.90243 0.00002 0.00032 -0.00048 -0.00016 1.90228 A14 1.89853 -0.00002 -0.00029 0.00037 0.00007 1.89860 A15 1.94370 -0.00001 0.00013 -0.00012 0.00002 1.94372 A16 1.87950 -0.00001 -0.00019 0.00013 -0.00007 1.87944 A17 1.92548 -0.00002 0.00001 -0.00028 -0.00027 1.92521 A18 1.91286 0.00004 0.00001 0.00040 0.00040 1.91326 A19 2.01646 -0.00002 0.00015 -0.00012 0.00003 2.01650 A20 2.17751 0.00000 -0.00024 0.00018 -0.00006 2.17745 A21 2.08903 0.00002 0.00011 -0.00004 0.00008 2.08911 A22 2.12607 -0.00001 -0.00027 0.00033 0.00006 2.12613 A23 2.12716 -0.00004 -0.00018 0.00002 -0.00016 2.12700 A24 2.02995 0.00005 0.00045 -0.00035 0.00010 2.03005 D1 -3.13983 -0.00004 -0.00033 -0.00143 -0.00176 -3.14159 D2 -0.01929 0.00002 0.00118 0.00007 0.00125 -0.01804 D3 0.00400 0.00001 0.00004 -0.00065 -0.00062 0.00338 D4 3.12454 0.00007 0.00155 0.00085 0.00239 3.12693 D5 0.10995 -0.00005 -0.00053 -0.00433 -0.00487 0.10508 D6 2.17645 -0.00003 -0.00084 -0.00391 -0.00475 2.17170 D7 -2.00524 -0.00003 -0.00059 -0.00396 -0.00454 -2.00979 D8 -3.05191 0.00001 0.00092 -0.00289 -0.00197 -3.05388 D9 -0.98540 0.00003 0.00061 -0.00246 -0.00185 -0.98726 D10 1.11608 0.00003 0.00087 -0.00251 -0.00165 1.11444 D11 1.06798 -0.00001 -0.00005 -0.00073 -0.00078 1.06721 D12 -0.97684 0.00000 0.00017 -0.00082 -0.00065 -0.97749 D13 -3.08683 -0.00003 0.00027 -0.00148 -0.00121 -3.08804 D14 -1.06048 0.00001 -0.00002 -0.00043 -0.00045 -1.06093 D15 -3.10531 0.00002 0.00020 -0.00052 -0.00033 -3.10564 D16 1.06789 -0.00001 0.00030 -0.00119 -0.00089 1.06700 D17 -3.10503 0.00000 0.00001 -0.00057 -0.00056 -3.10559 D18 1.13333 0.00001 0.00022 -0.00066 -0.00044 1.13289 D19 -0.97666 -0.00002 0.00032 -0.00132 -0.00100 -0.97766 D20 1.10738 0.00005 0.00586 0.00042 0.00628 1.11366 D21 -2.01343 -0.00003 0.00374 -0.00074 0.00300 -2.01043 D22 -3.06084 0.00006 0.00637 -0.00046 0.00591 -3.05493 D23 0.10154 -0.00003 0.00425 -0.00162 0.00263 0.10416 D24 -0.99419 0.00006 0.00614 -0.00023 0.00591 -0.98828 D25 2.16818 -0.00003 0.00402 -0.00139 0.00263 2.17081 D26 -0.01891 0.00002 -0.00003 0.00144 0.00141 -0.01750 D27 3.12515 0.00007 0.00092 0.00096 0.00188 3.12702 D28 -3.13892 -0.00006 -0.00223 0.00024 -0.00200 -3.14091 D29 0.00514 -0.00002 -0.00128 -0.00025 -0.00153 0.00361 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006496 0.001800 NO RMS Displacement 0.002182 0.001200 NO Predicted change in Energy=-9.624383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897443 -2.419814 0.555783 2 1 0 -3.428787 -2.897185 1.396753 3 1 0 -4.970623 -2.431873 0.538668 4 6 0 -3.193600 -1.854837 -0.402174 5 1 0 -3.698630 -1.385792 -1.229790 6 6 0 -1.686758 -1.784172 -0.435158 7 1 0 -1.265461 -2.354544 0.384253 8 1 0 -1.321265 -2.218531 -1.362009 9 6 0 -1.186999 -0.317534 -0.339637 10 1 0 -1.518752 0.107567 0.600276 11 1 0 -1.640410 0.259584 -1.141327 12 6 0 0.316088 -0.240792 -0.447519 13 1 0 0.731316 -0.564862 -1.387019 14 6 0 1.117546 0.166505 0.513725 15 1 0 0.740220 0.496373 1.464293 16 1 0 2.183616 0.190099 0.390812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073384 1.824852 0.000000 4 C 1.316160 2.092352 2.091881 0.000000 5 H 2.072920 3.042343 2.416546 1.077036 0.000000 6 C 2.504622 2.762129 3.485918 1.508858 2.199495 7 H 2.638373 2.449407 3.709185 2.141470 3.076350 8 H 3.217940 3.537370 4.120183 2.135227 2.522459 9 C 3.545118 3.833439 4.422404 2.528568 2.870861 10 H 3.470994 3.648443 4.285786 2.767860 3.214208 11 H 3.892757 4.427791 4.599635 2.725715 2.636543 12 C 4.848566 4.947913 5.807126 3.863302 4.247462 13 H 5.351705 5.522280 6.301279 4.247225 4.508112 14 C 5.642777 5.552934 6.619517 4.848781 5.352105 15 H 5.553149 5.376004 6.484222 4.948417 5.523045 16 H 6.619527 6.484003 7.621006 5.807326 6.301635 6 7 8 9 10 6 C 0.000000 7 H 1.083628 0.000000 8 H 1.086879 1.752440 0.000000 9 C 1.552388 2.163234 2.162651 0.000000 10 H 2.163105 2.484514 3.049638 1.083608 0.000000 11 H 2.162814 3.049860 2.508307 1.086901 1.752453 12 C 2.528550 2.767867 2.725559 1.508906 2.141463 13 H 2.870512 3.213641 2.635970 2.199571 3.076412 14 C 3.545369 3.471480 3.892888 2.504685 2.638377 15 H 3.833930 3.649243 4.428138 2.762387 2.449623 16 H 4.422642 4.286185 4.599790 3.486013 3.709207 11 12 13 14 15 11 H 0.000000 12 C 2.135329 0.000000 13 H 2.522927 1.077078 0.000000 14 C 3.217792 1.316137 2.072896 0.000000 15 H 3.537333 2.092445 3.042414 1.074601 0.000000 16 H 4.120127 2.091919 2.416572 1.073391 1.824707 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 2.821309 0.617608 0.001911 2 1 0 2.630223 1.517337 -0.553719 3 1 0 3.780155 0.547420 0.479238 4 6 0 1.929651 -0.346579 0.088896 5 1 0 2.156972 -1.234171 0.655034 6 6 0 0.558263 -0.309171 -0.539236 7 1 0 0.451778 0.574309 -1.157600 8 1 0 0.426095 -1.177812 -1.179002 9 6 0 -0.558171 -0.308715 0.539413 10 1 0 -0.451633 0.575385 1.156845 11 1 0 -0.426121 -1.176728 1.180093 12 6 0 -1.929563 -0.346545 -0.088800 13 1 0 -2.156629 -1.234279 -0.654898 14 6 0 -2.821467 0.617407 -0.002100 15 1 0 -2.630654 1.517596 0.552894 16 1 0 -3.780320 0.546913 -0.479385 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4142081 1.4219661 1.3774536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2927481435 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) = -231.692602309 A.U. after 9 cycles Convg = 0.2815D-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 0.000028470 0.000004670 -0.000057859 2 1 0.000000522 0.000022587 0.000007357 3 1 0.000000643 0.000008545 0.000001833 4 6 -0.000021762 -0.000074730 0.000017231 5 1 -0.000003479 0.000023137 0.000019539 6 6 -0.000033829 -0.000010685 -0.000004924 7 1 0.000003812 0.000012720 -0.000001926 8 1 -0.000004928 -0.000002219 -0.000003952 9 6 0.000059137 -0.000003603 0.000037214 10 1 -0.000005442 0.000013043 0.000003864 11 1 0.000011712 -0.000023557 0.000002111 12 6 0.000004837 0.000054306 -0.000017735 13 1 -0.000012597 0.000005550 0.000029319 14 6 0.000004079 -0.000009089 0.000006905 15 1 -0.000027359 -0.000001859 -0.000018844 16 1 -0.000003816 -0.000018816 -0.000020132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074730 RMS 0.000023177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066639 RMS 0.000016097 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 16 18 19 20 Trust test= 8.76D-01 RLast= 1.54D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00199 0.00214 0.00241 0.01294 0.02057 Eigenvalues --- 0.02757 0.03060 0.03158 0.04165 0.04478 Eigenvalues --- 0.05085 0.05325 0.05394 0.08533 0.09093 Eigenvalues --- 0.12439 0.12764 0.13048 0.14891 0.15718 Eigenvalues --- 0.16013 0.16039 0.17808 0.21315 0.22065 Eigenvalues --- 0.22137 0.23789 0.27777 0.29128 0.32393 Eigenvalues --- 0.36332 0.36912 0.37214 0.37234 0.37238 Eigenvalues --- 0.37255 0.37320 0.37428 0.37739 0.38623 Eigenvalues --- 0.60750 0.617781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26870673D-07. Quartic linear search produced a step of -0.11000. Iteration 1 RMS(Cart)= 0.00069479 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48718 -0.00007 -0.00002 -0.00007 -0.00009 2.48709 R4 2.03530 0.00000 0.00000 0.00000 -0.00001 2.03530 R5 2.85133 0.00000 0.00001 -0.00003 -0.00002 2.85131 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R8 2.93359 0.00003 -0.00002 0.00011 0.00009 2.93368 R9 2.04772 0.00001 0.00000 0.00003 0.00003 2.04775 R10 2.05395 -0.00002 -0.00001 -0.00002 -0.00004 2.05391 R11 2.85142 -0.00003 0.00000 -0.00011 -0.00010 2.85132 R12 2.03538 -0.00003 0.00001 -0.00011 -0.00010 2.03528 R13 2.48714 -0.00005 -0.00002 -0.00005 -0.00006 2.48707 R14 2.03070 -0.00001 0.00000 -0.00002 -0.00002 2.03068 R15 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02840 A1 2.03033 0.00000 0.00001 0.00001 0.00002 2.03035 A2 2.12595 0.00000 -0.00001 0.00000 -0.00001 2.12594 A3 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A4 2.08917 -0.00001 0.00000 -0.00004 -0.00004 2.08913 A5 2.17739 0.00001 -0.00001 0.00003 0.00002 2.17741 A6 2.01649 0.00000 0.00000 0.00001 0.00001 2.01651 A7 1.92526 0.00000 0.00001 0.00005 0.00005 1.92531 A8 1.91320 -0.00001 -0.00003 -0.00002 -0.00004 1.91316 A9 1.94379 0.00001 0.00004 -0.00003 0.00002 1.94380 A10 1.87942 0.00000 0.00000 0.00001 0.00001 1.87943 A11 1.90243 -0.00001 0.00000 -0.00009 -0.00008 1.90235 A12 1.89840 0.00000 -0.00003 0.00007 0.00004 1.89845 A13 1.90228 0.00000 0.00002 0.00011 0.00013 1.90240 A14 1.89860 -0.00002 -0.00001 -0.00020 -0.00021 1.89839 A15 1.94372 0.00003 0.00000 0.00009 0.00009 1.94381 A16 1.87944 0.00001 0.00001 -0.00001 0.00000 1.87943 A17 1.92521 -0.00001 0.00003 0.00004 0.00007 1.92528 A18 1.91326 -0.00001 -0.00004 -0.00004 -0.00008 1.91318 A19 2.01650 0.00000 0.00000 0.00002 0.00002 2.01651 A20 2.17745 0.00000 0.00001 -0.00005 -0.00005 2.17740 A21 2.08911 0.00000 -0.00001 0.00004 0.00003 2.08914 A22 2.12613 -0.00003 -0.00001 -0.00023 -0.00024 2.12590 A23 2.12700 -0.00001 0.00002 -0.00008 -0.00006 2.12693 A24 2.03005 0.00004 -0.00001 0.00031 0.00030 2.03035 D1 -3.14159 0.00003 0.00019 0.00082 0.00102 -3.14057 D2 -0.01804 0.00001 -0.00014 0.00038 0.00024 -0.01780 D3 0.00338 0.00000 0.00007 0.00021 0.00027 0.00366 D4 3.12693 -0.00002 -0.00026 -0.00024 -0.00050 3.12643 D5 0.10508 0.00001 0.00054 -0.00027 0.00026 0.10534 D6 2.17170 0.00001 0.00052 -0.00024 0.00028 2.17199 D7 -2.00979 0.00001 0.00050 -0.00018 0.00032 -2.00946 D8 -3.05388 -0.00001 0.00022 -0.00070 -0.00049 -3.05437 D9 -0.98726 -0.00001 0.00020 -0.00067 -0.00046 -0.98772 D10 1.11444 0.00000 0.00018 -0.00061 -0.00043 1.11401 D11 1.06721 0.00000 0.00009 0.00012 0.00021 1.06741 D12 -0.97749 0.00000 0.00007 0.00018 0.00026 -0.97724 D13 -3.08804 0.00001 0.00013 0.00031 0.00044 -3.08760 D14 -1.06093 -0.00001 0.00005 0.00014 0.00019 -1.06075 D15 -3.10564 0.00000 0.00004 0.00020 0.00024 -3.10540 D16 1.06700 0.00001 0.00010 0.00033 0.00042 1.06742 D17 -3.10559 -0.00001 0.00006 0.00013 0.00019 -3.10540 D18 1.13289 0.00000 0.00005 0.00020 0.00024 1.13313 D19 -0.97766 0.00001 0.00011 0.00032 0.00043 -0.97723 D20 1.11366 -0.00001 -0.00069 0.00175 0.00106 1.11472 D21 -2.01043 0.00000 -0.00033 0.00174 0.00141 -2.00902 D22 -3.05493 0.00000 -0.00065 0.00198 0.00133 -3.05360 D23 0.10416 0.00001 -0.00029 0.00197 0.00168 0.10584 D24 -0.98828 0.00000 -0.00065 0.00196 0.00131 -0.98696 D25 2.17081 0.00001 -0.00029 0.00196 0.00167 2.17248 D26 -0.01750 -0.00001 -0.00016 -0.00032 -0.00047 -0.01797 D27 3.12702 -0.00001 -0.00021 -0.00029 -0.00049 3.12653 D28 -3.14091 0.00000 0.00022 -0.00032 -0.00010 -3.14102 D29 0.00361 0.00000 0.00017 -0.00030 -0.00013 0.00348 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002969 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-7.652075D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897339 -2.419767 0.555730 2 1 0 -3.428813 -2.896361 1.397207 3 1 0 -4.970519 -2.431658 0.538544 4 6 0 -3.193374 -1.855216 -0.402322 5 1 0 -3.698325 -1.386138 -1.229963 6 6 0 -1.686549 -1.784239 -0.434956 7 1 0 -1.265286 -2.354243 0.384716 8 1 0 -1.320776 -2.218802 -1.361607 9 6 0 -1.187088 -0.317432 -0.339685 10 1 0 -1.518919 0.107901 0.600111 11 1 0 -1.640721 0.259258 -1.141532 12 6 0 0.315903 -0.240230 -0.447819 13 1 0 0.730997 -0.563291 -1.387663 14 6 0 1.117431 0.165987 0.513777 15 1 0 0.739953 0.494884 1.464608 16 1 0 2.183482 0.189540 0.390785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073383 1.824859 0.000000 4 C 1.316111 2.092300 2.091831 0.000000 5 H 2.072848 3.042275 2.416445 1.077033 0.000000 6 C 2.504585 2.762086 3.485873 1.508849 2.199491 7 H 2.638417 2.449465 3.709233 2.141491 3.076377 8 H 3.217957 3.537507 4.120255 2.135192 2.522578 9 C 3.545003 3.833145 4.422171 2.528614 2.870721 10 H 3.471017 3.648102 4.285638 2.768122 3.214208 11 H 3.892326 4.427234 4.599048 2.725466 2.636073 12 C 4.848598 4.947933 5.807024 3.863324 4.247220 13 H 5.352082 5.522928 6.301457 4.247430 4.507865 14 C 5.642323 5.552185 6.619027 4.848458 5.351750 15 H 5.552092 5.374355 6.483189 4.947672 5.522433 16 H 6.619069 6.483327 7.620515 5.806947 6.301209 6 7 8 9 10 6 C 0.000000 7 H 1.083619 0.000000 8 H 1.086885 1.752447 0.000000 9 C 1.552438 2.163209 2.162731 0.000000 10 H 2.163251 2.484528 3.049778 1.083622 0.000000 11 H 2.162691 3.049717 2.508302 1.086882 1.752446 12 C 2.528625 2.768090 2.725523 1.508852 2.141477 13 H 2.871045 3.214651 2.636508 2.199489 3.076340 14 C 3.544825 3.470671 3.892190 2.504575 2.638403 15 H 3.832839 3.647557 4.426984 2.762031 2.449411 16 H 4.422080 4.285425 4.599001 3.485878 3.709213 11 12 13 14 15 11 H 0.000000 12 C 2.135206 0.000000 13 H 2.522343 1.077023 0.000000 14 C 3.218097 1.316103 2.072836 0.000000 15 H 3.537668 2.092268 3.042246 1.074589 0.000000 16 H 4.120362 2.091844 2.416473 1.073381 1.824858 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 -2.821215 0.617498 -0.002301 2 1 0 -2.629921 1.517991 0.552011 3 1 0 -3.779980 0.546919 -0.479732 4 6 0 -1.929615 -0.346766 -0.088282 5 1 0 -2.156821 -1.234718 -0.653896 6 6 0 -0.558104 -0.308629 0.539514 7 1 0 -0.451511 0.575442 1.156999 8 1 0 -0.425758 -1.176663 1.180075 9 6 0 0.558149 -0.309044 -0.539393 10 1 0 0.451623 0.574555 -1.157569 11 1 0 0.425734 -1.177565 -1.179276 12 6 0 1.929666 -0.346760 0.088420 13 1 0 2.157105 -1.234589 0.654113 14 6 0 2.821106 0.617612 0.002115 15 1 0 2.629684 1.517806 -0.552638 16 1 0 3.779924 0.547348 0.479479 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4125584 1.4221367 1.3775780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974208845 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) = -231.692602365 A.U. after 14 cycles Convg = 0.2361D-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 -0.000002506 0.000018701 0.000010705 2 1 -0.000000783 -0.000011392 -0.000006268 3 1 -0.000000158 -0.000005936 -0.000002481 4 6 0.000003481 0.000010842 0.000010490 5 1 0.000001138 -0.000009245 -0.000007119 6 6 -0.000007079 -0.000010746 0.000000189 7 1 0.000000679 -0.000000952 -0.000000934 8 1 0.000003845 0.000007193 0.000001261 9 6 0.000008587 0.000011540 -0.000005951 10 1 -0.000004613 -0.000007120 -0.000000739 11 1 0.000000355 -0.000000689 0.000000831 12 6 -0.000011508 0.000005909 -0.000009379 13 1 0.000002225 -0.000010853 -0.000004282 14 6 0.000001529 0.000000855 0.000013134 15 1 0.000003991 -0.000001109 0.000003507 16 1 0.000000815 0.000003001 -0.000002966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018701 RMS 0.000006817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014697 RMS 0.000004126 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 16 18 19 20 21 Trust test= 7.32D-01 RLast= 4.02D-03 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00205 0.00221 0.00242 0.01369 0.02030 Eigenvalues --- 0.02820 0.03127 0.03482 0.04160 0.04594 Eigenvalues --- 0.05079 0.05306 0.05397 0.08414 0.09097 Eigenvalues --- 0.12383 0.12821 0.13314 0.14670 0.15702 Eigenvalues --- 0.16014 0.16040 0.17818 0.21241 0.21814 Eigenvalues --- 0.22216 0.23670 0.27074 0.28988 0.32436 Eigenvalues --- 0.36318 0.36940 0.37223 0.37236 0.37237 Eigenvalues --- 0.37259 0.37320 0.37414 0.37747 0.38621 Eigenvalues --- 0.60423 0.621561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.21119. Iteration 1 RMS(Cart)= 0.00017116 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48709 0.00000 0.00002 -0.00002 -0.00001 2.48708 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85131 0.00000 0.00000 -0.00001 -0.00001 2.85130 R6 2.04774 0.00000 0.00000 -0.00001 0.00000 2.04774 R7 2.05391 0.00000 0.00000 0.00000 -0.00001 2.05391 R8 2.93368 0.00000 -0.00002 0.00003 0.00001 2.93370 R9 2.04775 0.00000 -0.00001 0.00000 0.00000 2.04774 R10 2.05391 0.00000 0.00001 -0.00001 -0.00001 2.05390 R11 2.85132 0.00000 0.00002 -0.00004 -0.00002 2.85130 R12 2.03528 0.00001 0.00002 -0.00001 0.00001 2.03529 R13 2.48707 0.00001 0.00001 0.00000 0.00002 2.48709 R14 2.03068 0.00000 0.00000 -0.00001 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 0.00000 0.00000 -0.00001 2.03034 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 2.08913 0.00000 0.00001 -0.00001 0.00000 2.08913 A5 2.17741 0.00001 0.00000 0.00003 0.00002 2.17743 A6 2.01651 0.00000 0.00000 -0.00001 -0.00001 2.01649 A7 1.92531 0.00000 -0.00001 0.00003 0.00002 1.92533 A8 1.91316 0.00000 0.00001 0.00002 0.00003 1.91318 A9 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A10 1.87943 0.00000 0.00000 0.00001 0.00001 1.87944 A11 1.90235 0.00000 0.00002 -0.00001 0.00000 1.90235 A12 1.89845 -0.00001 -0.00001 -0.00005 -0.00006 1.89839 A13 1.90240 -0.00001 -0.00003 -0.00001 -0.00004 1.90237 A14 1.89839 0.00000 0.00004 -0.00006 -0.00002 1.89838 A15 1.94381 0.00000 -0.00002 0.00001 -0.00001 1.94380 A16 1.87943 0.00000 0.00000 0.00001 0.00001 1.87945 A17 1.92528 0.00001 -0.00002 0.00007 0.00005 1.92533 A18 1.91318 0.00000 0.00002 -0.00003 -0.00001 1.91317 A19 2.01651 0.00000 0.00000 -0.00002 -0.00002 2.01649 A20 2.17740 0.00000 0.00001 0.00001 0.00002 2.17742 A21 2.08914 0.00000 -0.00001 0.00000 0.00000 2.08913 A22 2.12590 0.00001 0.00005 -0.00002 0.00003 2.12593 A23 2.12693 -0.00001 0.00001 -0.00004 -0.00003 2.12690 A24 2.03035 0.00000 -0.00006 0.00006 0.00000 2.03035 D1 -3.14057 -0.00001 -0.00021 -0.00018 -0.00040 -3.14097 D2 -0.01780 -0.00001 -0.00005 -0.00011 -0.00016 -0.01795 D3 0.00366 0.00000 -0.00006 0.00007 0.00001 0.00367 D4 3.12643 0.00001 0.00011 0.00015 0.00025 3.12668 D5 0.10534 0.00000 -0.00006 0.00012 0.00007 0.10541 D6 2.17199 0.00000 -0.00006 0.00017 0.00011 2.17210 D7 -2.00946 0.00000 -0.00007 0.00012 0.00005 -2.00941 D8 -3.05437 0.00000 0.00010 0.00020 0.00030 -3.05407 D9 -0.98772 0.00001 0.00010 0.00024 0.00034 -0.98738 D10 1.11401 0.00000 0.00009 0.00019 0.00028 1.11429 D11 1.06741 0.00000 -0.00004 0.00005 0.00001 1.06742 D12 -0.97724 0.00000 -0.00005 0.00007 0.00002 -0.97722 D13 -3.08760 0.00000 -0.00009 0.00014 0.00005 -3.08756 D14 -1.06075 0.00000 -0.00004 0.00002 -0.00002 -1.06077 D15 -3.10540 0.00000 -0.00005 0.00004 -0.00001 -3.10541 D16 1.06742 0.00000 -0.00009 0.00011 0.00002 1.06744 D17 -3.10540 0.00000 -0.00004 0.00004 0.00000 -3.10540 D18 1.13313 0.00000 -0.00005 0.00006 0.00001 1.13314 D19 -0.97723 0.00000 -0.00009 0.00013 0.00004 -0.97719 D20 1.11472 0.00000 -0.00022 -0.00022 -0.00045 1.11427 D21 -2.00902 0.00000 -0.00030 0.00005 -0.00025 -2.00927 D22 -3.05360 -0.00001 -0.00028 -0.00018 -0.00046 -3.05406 D23 0.10584 0.00000 -0.00036 0.00009 -0.00026 0.10558 D24 -0.98696 0.00000 -0.00028 -0.00014 -0.00042 -0.98738 D25 2.17248 0.00000 -0.00035 0.00013 -0.00022 2.17226 D26 -0.01797 0.00000 0.00010 -0.00016 -0.00006 -0.01803 D27 3.12653 0.00000 0.00010 -0.00010 0.00000 3.12653 D28 -3.14102 0.00000 0.00002 0.00012 0.00014 -3.14088 D29 0.00348 0.00000 0.00003 0.00018 0.00021 0.00369 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-9.319784D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3304 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8072 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8622 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6984 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7563 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5373 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3119 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.616 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3716 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6836 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9965 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.773 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9997 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.77 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3721 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6835 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3104 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6169 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5376 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7559 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8048 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8644 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3306 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9415 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0197 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2095 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1313 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0356 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4457 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1338 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.0023 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5923 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8282 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1583 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9917 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9065 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.7763 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9262 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1589 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9263 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9237 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9912 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8689 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1083 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.9584 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0644 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.5488 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.474 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0295 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1369 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.967 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.897339 -2.419767 0.555730 2 1 0 -3.428813 -2.896361 1.397207 3 1 0 -4.970519 -2.431658 0.538544 4 6 0 -3.193374 -1.855216 -0.402322 5 1 0 -3.698325 -1.386138 -1.229963 6 6 0 -1.686549 -1.784239 -0.434956 7 1 0 -1.265286 -2.354243 0.384716 8 1 0 -1.320776 -2.218802 -1.361607 9 6 0 -1.187088 -0.317432 -0.339685 10 1 0 -1.518919 0.107901 0.600111 11 1 0 -1.640721 0.259258 -1.141532 12 6 0 0.315903 -0.240230 -0.447819 13 1 0 0.730997 -0.563291 -1.387663 14 6 0 1.117431 0.165987 0.513777 15 1 0 0.739953 0.494884 1.464608 16 1 0 2.183482 0.189540 0.390785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073383 1.824859 0.000000 4 C 1.316111 2.092300 2.091831 0.000000 5 H 2.072848 3.042275 2.416445 1.077033 0.000000 6 C 2.504585 2.762086 3.485873 1.508849 2.199491 7 H 2.638417 2.449465 3.709233 2.141491 3.076377 8 H 3.217957 3.537507 4.120255 2.135192 2.522578 9 C 3.545003 3.833145 4.422171 2.528614 2.870721 10 H 3.471017 3.648102 4.285638 2.768122 3.214208 11 H 3.892326 4.427234 4.599048 2.725466 2.636073 12 C 4.848598 4.947933 5.807024 3.863324 4.247220 13 H 5.352082 5.522928 6.301457 4.247430 4.507865 14 C 5.642323 5.552185 6.619027 4.848458 5.351750 15 H 5.552092 5.374355 6.483189 4.947672 5.522433 16 H 6.619069 6.483327 7.620515 5.806947 6.301209 6 7 8 9 10 6 C 0.000000 7 H 1.083619 0.000000 8 H 1.086885 1.752447 0.000000 9 C 1.552438 2.163209 2.162731 0.000000 10 H 2.163251 2.484528 3.049778 1.083622 0.000000 11 H 2.162691 3.049717 2.508302 1.086882 1.752446 12 C 2.528625 2.768090 2.725523 1.508852 2.141477 13 H 2.871045 3.214651 2.636508 2.199489 3.076340 14 C 3.544825 3.470671 3.892190 2.504575 2.638403 15 H 3.832839 3.647557 4.426984 2.762031 2.449411 16 H 4.422080 4.285425 4.599001 3.485878 3.709213 11 12 13 14 15 11 H 0.000000 12 C 2.135206 0.000000 13 H 2.522343 1.077023 0.000000 14 C 3.218097 1.316103 2.072836 0.000000 15 H 3.537668 2.092268 3.042246 1.074589 0.000000 16 H 4.120362 2.091844 2.416473 1.073381 1.824858 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 -2.821215 0.617498 -0.002301 2 1 0 -2.629921 1.517991 0.552011 3 1 0 -3.779980 0.546919 -0.479732 4 6 0 -1.929615 -0.346766 -0.088282 5 1 0 -2.156821 -1.234718 -0.653896 6 6 0 -0.558104 -0.308629 0.539514 7 1 0 -0.451511 0.575442 1.156999 8 1 0 -0.425758 -1.176663 1.180075 9 6 0 0.558149 -0.309044 -0.539393 10 1 0 0.451623 0.574555 -1.157569 11 1 0 0.425734 -1.177565 -1.179276 12 6 0 1.929666 -0.346760 0.088420 13 1 0 2.157105 -1.234589 0.654113 14 6 0 2.821106 0.617612 0.002115 15 1 0 2.629684 1.517806 -0.552638 16 1 0 3.779924 0.547348 0.479479 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4125584 1.4221367 1.3775780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51609 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43974 0.51375 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99922 1.01454 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10571 1.12084 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28795 1.31662 1.34269 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41350 Alpha virt. eigenvalues -- 1.45482 1.47143 1.62023 1.64192 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79839 1.99836 2.14845 2.23391 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194364 0.399770 0.396082 0.545288 -0.040750 -0.079767 2 H 0.399770 0.468202 -0.021613 -0.054733 0.002314 -0.001870 3 H 0.396082 -0.021613 0.466462 -0.051326 -0.002132 0.002631 4 C 0.545288 -0.054733 -0.051326 5.269496 0.397885 0.272572 5 H -0.040750 0.002314 -0.002132 0.397885 0.460073 -0.040294 6 C -0.079767 -0.001870 0.002631 0.272572 -0.040294 5.464855 7 H 0.001736 0.002200 0.000057 -0.047377 0.002134 0.389214 8 H 0.000965 0.000058 -0.000062 -0.048107 -0.000488 0.385498 9 C 0.000820 0.000055 -0.000068 -0.081852 -0.000070 0.233687 10 H 0.000843 0.000054 -0.000009 0.000413 0.000191 -0.042661 11 H 0.000192 0.000004 0.000000 0.000339 0.001577 -0.050089 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081854 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000068 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000818 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001736 0.000965 0.000820 0.000843 0.000192 -0.000035 2 H 0.002200 0.000058 0.000055 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047377 -0.048107 -0.081852 0.000413 0.000339 0.004570 5 H 0.002134 -0.000488 -0.000070 0.000191 0.001577 -0.000063 6 C 0.389214 0.385498 0.233687 -0.042661 -0.050089 -0.081854 7 H 0.488038 -0.022515 -0.042666 -0.001120 0.003074 0.000413 8 H -0.022515 0.512164 -0.050082 0.003074 -0.000965 0.000340 9 C -0.042666 -0.050082 5.464850 0.389218 0.385497 0.272587 10 H -0.001120 0.003074 0.389218 0.488035 -0.022516 -0.047380 11 H 0.003074 -0.000965 0.385497 -0.022516 0.512176 -0.048100 12 C 0.000413 0.000340 0.272587 -0.047380 -0.048100 5.269497 13 H 0.000191 0.001575 -0.040291 0.002134 -0.000489 0.397886 14 C 0.000844 0.000193 -0.079775 0.001736 0.000967 0.545278 15 H 0.000055 0.000004 -0.001870 0.002200 0.000058 -0.054740 16 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051322 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000068 0.000818 0.000055 -0.000068 7 H 0.000191 0.000844 0.000055 -0.000009 8 H 0.001575 0.000193 0.000004 0.000000 9 C -0.040291 -0.079775 -0.001870 0.002631 10 H 0.002134 0.001736 0.002200 0.000057 11 H -0.000489 0.000967 0.000058 -0.000062 12 C 0.397886 0.545278 -0.054740 -0.051322 13 H 0.460066 -0.040750 0.002314 -0.002132 14 C -0.040750 5.194374 0.399772 0.396082 15 H 0.002314 0.399772 0.468209 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466453 Mulliken atomic charges: 1 1 C -0.419507 2 H 0.205563 3 H 0.209979 4 C -0.207069 5 H 0.219621 6 C -0.452659 7 H 0.225733 8 H 0.218349 9 C -0.452670 10 H 0.225732 11 H 0.218337 12 C -0.207075 13 H 0.219626 14 C -0.419502 15 H 0.205560 16 H 0.209983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003965 2 H 0.000000 3 H 0.000000 4 C 0.012552 5 H 0.000000 6 C -0.008577 7 H 0.000000 8 H 0.000000 9 C -0.008601 10 H 0.000000 11 H 0.000000 12 C 0.012551 13 H 0.000000 14 C -0.003959 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 894.9118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2020 Z= -0.0002 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1945 YY= -37.1295 ZZ= -40.7054 XY= -0.0001 XZ= 1.8710 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1847 YY= 1.8803 ZZ= -1.6956 XY= -0.0001 XZ= 1.8710 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0810 ZZZ= -0.0004 XYY= -0.0011 XXY= 4.8060 XXZ= -0.0022 XZZ= 0.0015 YZZ= -0.7238 YYZ= -0.0005 XYZ= -5.0187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2510 YYYY= -120.6635 ZZZZ= -94.9160 XXXY= 0.0050 XXXZ= 41.5937 YYYX= -0.0050 YYYZ= 0.0008 ZZZX= 1.2366 ZZZY= -0.0039 XXYY= -185.2340 XXZZ= -198.6978 YYZZ= -33.6508 XXYZ= -0.0026 YYXZ= -1.9368 ZZXY= 0.0021 N-N= 2.132974208845D+02 E-N=-9.647755288002D+02 KE= 2.312829058552D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti_1||0,1|C,-3.897339191,-2.4197673585,0.5557300 245|H,-3.4288125578,-2.8963610834,1.3972070676|H,-4.9705191444,-2.4316 582042,0.5385437354|C,-3.1933743345,-1.8552157679,-0.4023221609|H,-3.6 983249325,-1.386137795,-1.2299633888|C,-1.686549448,-1.7842388928,-0.4 349556004|H,-1.2652855697,-2.3542428035,0.3847163453|H,-1.3207761818,- 2.2188021712,-1.3616070629|C,-1.1870876394,-0.3174315718,-0.3396849784 |H,-1.5189190708,0.1079011301,0.6001106484|H,-1.6407205771,0.259258044 9,-1.14153249|C,0.3159029987,-0.2402303375,-0.4478186762|H,0.730997358 3,-0.5632905266,-1.3876626588|C,1.1174311834,0.1659869872,0.513777107| H,0.7399531928,0.4948836779,1.4646078413|H,2.1834822037,0.1895397723,0 .3907845767||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6926024|RMSD=2 .361e-009|RMSF=6.817e-006|Thermal=0.|Dipole=-0.0040039,0.0066529,-0.07 91116|PG=C01 [X(C6H10)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:02:33 2011.