Entering Link 1 = C:\G03W\l1.exe PID= 2732. 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. 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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 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Cope Arrangement\Anti3_OPT1. 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; ---------- Anti3_OPT1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.75301 -3.81944 -0.42023 H 5.42337 -4.54448 -0.83235 H 3.69595 -3.9759 -0.47536 C 5.24279 -2.70299 0.17157 H 4.57243 -1.97796 0.58369 C 6.76417 -2.47781 0.25091 H 6.97034 -1.42791 0.24059 H 7.23777 -2.94256 -0.5885 C 7.30719 -3.0948 1.55324 H 7.10102 -4.1447 1.56356 H 6.83359 -2.63005 2.39265 C 8.82857 -2.86961 1.63259 H 9.44785 -3.57552 2.1455 C 9.38304 -1.77739 1.05278 H 8.76375 -1.07148 0.53986 H 10.4401 -1.62093 1.10791 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) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 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) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 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) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 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) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 4.753011 -3.819443 -0.420230 2 1 0 5.423368 -4.544478 -0.832355 3 1 0 3.695948 -3.975903 -0.475359 4 6 0 5.242790 -2.702993 0.171567 5 1 0 4.572434 -1.977958 0.583690 6 6 0 6.764170 -2.477809 0.250913 7 1 0 6.970341 -1.427911 0.240588 8 1 0 7.237770 -2.942561 -0.588497 9 6 0 7.307187 -3.094798 1.553240 10 1 0 7.101015 -4.144696 1.563565 11 1 0 6.833587 -2.630045 2.392650 12 6 0 8.828567 -2.869613 1.632586 13 1 0 9.447848 -3.575522 2.145503 14 6 0 9.383035 -1.777388 1.052780 15 1 0 8.763754 -1.071479 0.539863 16 1 0 10.440098 -1.620929 1.107908 --------------------------------------------------------------------- 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 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.091012 2.952077 3.972428 2.732978 3.471114 11 H 3.695370 4.006797 4.458877 2.732978 2.968226 12 C 4.661157 4.525095 5.657833 3.875582 4.473243 13 H 5.355742 5.099309 6.333527 4.726546 5.362941 14 C 5.270377 5.185507 6.285828 4.333003 4.837578 15 H 4.955719 5.010278 5.928660 3.898034 4.288449 16 H 6.285828 6.122037 7.316843 5.390696 5.901844 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.791962 3.572092 2.272510 2.483995 14 C 2.827019 2.569607 2.941697 2.509019 3.327561 15 H 2.461624 1.852819 2.665103 2.691159 3.641061 16 H 3.870547 3.581719 3.857383 3.490808 4.210284 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 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 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 2.711758 0.188400 -0.427522 2 1 0 2.413012 0.553558 -1.387892 3 1 0 3.731181 0.277193 -0.114804 4 6 0 1.798991 -0.386547 0.392758 5 1 0 2.097737 -0.751705 1.353128 6 6 0 0.331783 -0.514340 -0.057320 7 1 0 -0.105453 -1.380592 0.393604 8 1 0 0.292346 -0.608329 -1.122454 9 6 0 -0.449372 0.739895 0.376605 10 1 0 -0.012136 1.606147 -0.074319 11 1 0 -0.409935 0.833884 1.441739 12 6 0 -1.916580 0.612101 -0.073473 13 1 0 -2.482249 1.489261 -0.309079 14 6 0 -2.491279 -0.611316 -0.171137 15 1 0 -1.925610 -1.488475 0.064469 16 1 0 -3.510702 -0.700108 -0.483855 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145005 1.6292318 1.5368506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4475176630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677572072 A.U. after 12 cycles Convg = 0.4896D-08 -V/T = 2.0023 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 -- -11.17731 -11.17695 -11.16560 -11.16467 -11.15996 Alpha occ. eigenvalues -- -11.15856 -1.09754 -1.03954 -0.96214 -0.87332 Alpha occ. eigenvalues -- -0.76390 -0.74255 -0.66951 -0.62702 -0.60986 Alpha occ. eigenvalues -- -0.57959 -0.55653 -0.51194 -0.50773 -0.48731 Alpha occ. eigenvalues -- -0.46256 -0.35772 -0.34693 Alpha virt. eigenvalues -- 0.17646 0.18419 0.27700 0.29080 0.30616 Alpha virt. eigenvalues -- 0.32069 0.33674 0.36034 0.37174 0.38117 Alpha virt. eigenvalues -- 0.38887 0.41857 0.44573 0.50496 0.52669 Alpha virt. eigenvalues -- 0.56298 0.58797 0.86988 0.91125 0.93564 Alpha virt. eigenvalues -- 0.96318 0.97942 0.99348 1.01889 1.05408 Alpha virt. eigenvalues -- 1.08441 1.09154 1.10186 1.10463 1.14356 Alpha virt. eigenvalues -- 1.15712 1.19768 1.30903 1.33074 1.34527 Alpha virt. eigenvalues -- 1.35032 1.38619 1.39613 1.40358 1.42950 Alpha virt. eigenvalues -- 1.46203 1.51773 1.62620 1.65278 1.67635 Alpha virt. eigenvalues -- 1.78355 1.80043 2.01160 2.08485 2.24258 Alpha virt. eigenvalues -- 2.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223427 0.400308 0.394108 0.528087 -0.039550 -0.090747 2 H 0.400308 0.463315 -0.018935 -0.054325 0.001984 -0.001880 3 H 0.394108 -0.018935 0.463299 -0.050374 -0.001330 0.002520 4 C 0.528087 -0.054325 -0.050374 5.295074 0.399420 0.279726 5 H -0.039550 0.001984 -0.001330 0.399420 0.445579 -0.031009 6 C -0.090747 -0.001880 0.002520 0.279726 -0.031009 5.460232 7 H 0.002718 0.000059 -0.000054 -0.044239 -0.001101 0.386890 8 H -0.000356 0.001509 0.000049 -0.041686 0.001544 0.392963 9 C -0.000137 0.000277 -0.000047 -0.090894 0.001093 0.242487 10 H 0.002482 0.000362 -0.000015 -0.002058 0.000086 -0.041988 11 H 0.000336 0.000005 -0.000002 0.001057 0.000360 -0.045686 12 C -0.000032 -0.000013 0.000001 0.005438 -0.000045 -0.076745 13 H -0.000001 0.000000 0.000000 -0.000032 0.000000 0.002019 14 C -0.000007 0.000000 0.000000 0.000146 0.000004 -0.015806 15 H -0.000003 0.000000 0.000000 0.000110 -0.000002 -0.001482 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000220 7 8 9 10 11 12 1 C 0.002718 -0.000356 -0.000137 0.002482 0.000336 -0.000032 2 H 0.000059 0.001509 0.000277 0.000362 0.000005 -0.000013 3 H -0.000054 0.000049 -0.000047 -0.000015 -0.000002 0.000001 4 C -0.044239 -0.041686 -0.090894 -0.002058 0.001057 0.005438 5 H -0.001101 0.001544 0.001093 0.000086 0.000360 -0.000045 6 C 0.386890 0.392963 0.242487 -0.041988 -0.045686 -0.076745 7 H 0.503328 -0.023033 -0.046079 0.003212 -0.001616 -0.001946 8 H -0.023033 0.474074 -0.045492 -0.001530 0.003034 0.000325 9 C -0.046079 -0.045492 5.457235 0.385636 0.384491 0.264232 10 H 0.003212 -0.001530 0.385636 0.493571 -0.023206 -0.044230 11 H -0.001616 0.003034 0.384491 -0.023206 0.491105 -0.043709 12 C -0.001946 0.000325 0.264232 -0.044230 -0.043709 5.297044 13 H -0.000011 0.000013 -0.030449 -0.001697 0.000634 0.402133 14 C -0.003201 0.002064 -0.083840 0.002749 -0.000557 0.530332 15 H 0.001804 -0.000030 -0.002047 0.000041 0.000199 -0.053896 16 H 0.000037 -0.000047 0.002467 -0.000039 -0.000065 -0.048899 13 14 15 16 1 C -0.000001 -0.000007 -0.000003 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 0.000146 0.000110 -0.000001 5 H 0.000000 0.000004 -0.000002 0.000000 6 C 0.002019 -0.015806 -0.001482 0.000220 7 H -0.000011 -0.003201 0.001804 0.000037 8 H 0.000013 0.002064 -0.000030 -0.000047 9 C -0.030449 -0.083840 -0.002047 0.002467 10 H -0.001697 0.002749 0.000041 -0.000039 11 H 0.000634 -0.000557 0.000199 -0.000065 12 C 0.402133 0.530332 -0.053896 -0.048899 13 H 0.442379 -0.039981 0.001870 -0.001480 14 C -0.039981 5.245528 0.399843 0.394823 15 H 0.001870 0.399843 0.461490 -0.018726 16 H -0.001480 0.394823 -0.018726 0.459475 Mulliken atomic charges: 1 1 C -0.420633 2 H 0.207333 3 H 0.210779 4 C -0.225447 5 H 0.222966 6 C -0.461714 7 H 0.223230 8 H 0.236598 9 C -0.438934 10 H 0.226625 11 H 0.233619 12 C -0.229990 13 H 0.224602 14 C -0.432096 15 H 0.210828 16 H 0.212234 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002521 2 H 0.000000 3 H 0.000000 4 C -0.002481 5 H 0.000000 6 C -0.001885 7 H 0.000000 8 H 0.000000 9 C 0.021310 10 H 0.000000 11 H 0.000000 12 C -0.005388 13 H 0.000000 14 C -0.009034 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0329 Y= 0.1423 Z= 0.1594 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9996 YY= -38.7266 ZZ= -39.3392 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0222 YY= 0.2952 ZZ= -0.3175 XY= 0.1686 XZ= 1.2325 YZ= -1.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6747 YYY= 0.7159 ZZZ= 1.2675 XYY= -6.2993 XXY= 3.2021 XXZ= -2.2091 XZZ= 5.3814 YZZ= 0.2044 YYZ= 0.2088 XYZ= -2.3646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8015 YYYY= -140.2762 ZZZZ= -84.0760 XXXY= 8.9084 XXXZ= 24.7636 YYYX= -1.1526 YYYZ= -4.0668 ZZZX= -0.7235 ZZZY= -2.3961 XXYY= -177.2685 XXZZ= -171.4401 YYZZ= -38.8773 XXYZ= -7.6979 YYXZ= 1.7616 ZZXY= -0.7188 N-N= 2.164475176630D+02 E-N=-9.709979553652D+02 KE= 2.311452241750D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012552740 0.046812629 0.025233429 2 1 -0.002135279 -0.003695403 -0.003195998 3 1 -0.001166952 -0.005464855 -0.001807820 4 6 0.001258767 -0.044125427 -0.029998147 5 1 0.000764291 0.003201010 0.002977458 6 6 -0.033902544 -0.005291687 0.011551678 7 1 -0.001631762 0.006195820 -0.002615774 8 1 0.004367142 -0.002159790 -0.006641774 9 6 0.027587205 0.004813464 -0.008941391 10 1 -0.004335855 -0.008256358 0.001299382 11 1 -0.005770733 0.001482814 0.009926706 12 6 0.004199982 0.045179006 -0.023625083 13 1 -0.000774154 -0.002818738 0.002526397 14 6 -0.012035073 -0.043761135 0.025445558 15 1 0.009632140 0.003402968 -0.000116461 16 1 0.001390084 0.004485682 -0.002018160 ------------------------------------------------------------------- Cartesian Forces: Max 0.046812629 RMS 0.017017155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043196210 RMS 0.011084522 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 0.02681 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=-2.73693081D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.16688305 RMS(Int)= 0.00818293 Iteration 2 RMS(Cart)= 0.01131727 RMS(Int)= 0.00049415 Iteration 3 RMS(Cart)= 0.00006250 RMS(Int)= 0.00049263 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00240 0.00000 0.00509 0.00509 2.02710 R2 2.02201 0.00205 0.00000 0.00435 0.00435 2.02635 R3 2.56096 -0.04320 0.00000 -0.06473 -0.06473 2.49623 R4 2.02201 0.00284 0.00000 0.00603 0.00603 2.02803 R5 2.91018 -0.01031 0.00000 -0.02801 -0.02801 2.88217 R6 2.02201 0.00579 0.00000 0.01230 0.01230 2.03431 R7 2.02201 0.00808 0.00000 0.01717 0.01717 2.03918 R8 2.91018 0.00900 0.00000 0.02446 0.02446 2.93464 R9 2.02201 0.00895 0.00000 0.01901 0.01901 2.04102 R10 2.02201 0.01099 0.00000 0.02334 0.02334 2.04535 R11 2.91018 0.00345 0.00000 0.00936 0.00936 2.91954 R12 2.02201 0.00262 0.00000 0.00557 0.00557 2.02758 R13 2.56096 -0.03930 0.00000 -0.05889 -0.05889 2.50207 R14 2.02201 -0.00327 0.00000 -0.00696 -0.00696 2.01505 R15 2.02201 0.00193 0.00000 0.00409 0.00409 2.02610 A1 2.09440 -0.00677 0.00000 -0.03070 -0.03070 2.06369 A2 2.09440 0.00260 0.00000 0.01176 0.01176 2.10616 A3 2.09440 0.00418 0.00000 0.01894 0.01893 2.11333 A4 2.09440 -0.00312 0.00000 -0.00714 -0.00718 2.08722 A5 2.09440 0.01277 0.00000 0.04385 0.04381 2.13821 A6 2.09440 -0.00965 0.00000 -0.03671 -0.03675 2.05764 A7 1.91063 -0.00297 0.00000 -0.01543 -0.01557 1.89507 A8 1.91063 -0.00113 0.00000 -0.00469 -0.00477 1.90586 A9 1.91063 0.00388 0.00000 0.01535 0.01534 1.92597 A10 1.91063 -0.00033 0.00000 -0.00809 -0.00819 1.90244 A11 1.91063 0.00128 0.00000 0.01194 0.01200 1.92263 A12 1.91063 -0.00073 0.00000 0.00092 0.00094 1.91157 A13 1.91063 -0.01089 0.00000 -0.04325 -0.04297 1.86766 A14 1.91063 -0.00711 0.00000 -0.00947 -0.01164 1.89899 A15 1.91063 0.03448 0.00000 0.13012 0.12934 2.03997 A16 1.91063 0.00276 0.00000 -0.02894 -0.03041 1.88022 A17 1.91063 -0.00999 0.00000 -0.03356 -0.03279 1.87785 A18 1.91063 -0.00925 0.00000 -0.01490 -0.01727 1.89337 A19 2.09440 -0.02140 0.00000 -0.07649 -0.07657 2.01783 A20 2.09440 0.03730 0.00000 0.12804 0.12796 2.22235 A21 2.09440 -0.01590 0.00000 -0.05154 -0.05162 2.04277 A22 2.09440 0.00985 0.00000 0.04464 0.04462 2.13901 A23 2.09440 -0.00016 0.00000 -0.00071 -0.00073 2.09367 A24 2.09440 -0.00969 0.00000 -0.04393 -0.04395 2.05044 D1 3.14159 -0.00058 0.00000 -0.00692 -0.00684 3.13475 D2 0.00000 -0.00134 0.00000 -0.02326 -0.02334 -0.02334 D3 0.00000 -0.00048 0.00000 -0.00538 -0.00530 -0.00530 D4 3.14159 -0.00124 0.00000 -0.02172 -0.02180 3.11979 D5 2.61799 -0.00192 0.00000 -0.02189 -0.02184 2.59615 D6 0.52360 0.00099 0.00000 0.00034 0.00023 0.52383 D7 -1.57080 0.00020 0.00000 -0.00732 -0.00742 -1.57821 D8 -0.52360 -0.00268 0.00000 -0.03823 -0.03808 -0.56168 D9 -2.61799 0.00023 0.00000 -0.01600 -0.01601 -2.63400 D10 1.57080 -0.00056 0.00000 -0.02366 -0.02365 1.54715 D11 1.04720 -0.00371 0.00000 -0.04631 -0.04583 1.00136 D12 -1.04720 0.00393 0.00000 0.02142 0.02154 -1.02566 D13 -3.14159 -0.00150 0.00000 -0.03422 -0.03490 3.10669 D14 -3.14159 -0.00419 0.00000 -0.04850 -0.04795 3.09364 D15 1.04720 0.00345 0.00000 0.01923 0.01942 1.06662 D16 -1.04720 -0.00197 0.00000 -0.03641 -0.03702 -1.08422 D17 -1.04720 -0.00425 0.00000 -0.05053 -0.05004 -1.09724 D18 3.14159 0.00339 0.00000 0.01719 0.01733 -3.12426 D19 1.04720 -0.00204 0.00000 -0.03844 -0.03911 1.00808 D20 -2.61799 0.00162 0.00000 0.01950 0.01989 -2.59810 D21 0.52360 0.00274 0.00000 0.04351 0.04378 0.56738 D22 -0.52360 0.00328 0.00000 0.02566 0.02543 -0.49817 D23 2.61799 0.00440 0.00000 0.04967 0.04932 2.66732 D24 1.57080 -0.00512 0.00000 -0.03946 -0.03944 1.53135 D25 -1.57080 -0.00400 0.00000 -0.01544 -0.01555 -1.58634 D26 0.00000 -0.00013 0.00000 -0.00532 -0.00541 -0.00541 D27 -3.14159 -0.00092 0.00000 -0.01771 -0.01779 3.12380 D28 -3.14159 0.00099 0.00000 0.01869 0.01878 -3.12281 D29 0.00000 0.00020 0.00000 0.00631 0.00640 0.00640 Item Value Threshold Converged? Maximum Force 0.043196 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.697748 0.001800 NO RMS Displacement 0.167134 0.001200 NO Predicted change in Energy=-1.461416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.692982 -3.882547 -0.383072 2 1 0 5.348347 -4.585029 -0.860242 3 1 0 3.643493 -4.101486 -0.361530 4 6 0 5.170448 -2.777478 0.160753 5 1 0 4.498249 -2.083617 0.628130 6 6 0 6.659367 -2.447121 0.173291 7 1 0 6.773704 -1.377425 0.133886 8 1 0 7.126812 -2.882707 -0.696299 9 6 0 7.326566 -3.009701 1.457808 10 1 0 7.140226 -4.073490 1.470653 11 1 0 6.837747 -2.579006 2.322124 12 6 0 8.850500 -2.800797 1.602273 13 1 0 9.374563 -3.566316 2.141307 14 6 0 9.566355 -1.778697 1.159627 15 1 0 9.132986 -0.961763 0.628735 16 1 0 10.622577 -1.746347 1.340970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072695 0.000000 3 H 1.072299 1.840939 0.000000 4 C 1.320946 2.083583 2.087432 0.000000 5 H 2.072824 3.032322 2.404544 1.073190 0.000000 6 C 2.497330 2.712493 3.481157 1.525179 2.238179 7 H 3.297315 3.648103 4.179015 2.128684 2.433245 8 H 2.649777 2.467330 3.705537 2.138450 3.049918 9 C 3.329635 3.430505 4.250531 2.526881 3.089559 10 H 3.075997 2.984221 3.947762 2.697315 3.413133 11 H 3.690166 4.045972 4.441081 2.736933 2.930576 12 C 4.732519 4.638161 5.715001 3.952380 4.517233 13 H 5.328198 5.124206 6.276605 4.713750 5.316629 14 C 5.527737 5.454078 6.541374 4.617284 5.105014 15 H 5.410025 5.446889 6.401017 4.383781 4.768579 16 H 6.534200 6.381297 7.559948 5.672905 6.174892 6 7 8 9 10 6 C 0.000000 7 H 1.076510 0.000000 8 H 1.079086 1.754926 0.000000 9 C 1.552944 2.173189 2.167073 0.000000 10 H 2.135287 3.031509 2.472615 1.080062 0.000000 11 H 2.160254 2.497255 3.047404 1.082352 1.746418 12 C 2.639724 2.914658 2.874238 1.544955 2.135910 13 H 3.535248 3.947841 3.683981 2.229637 2.387314 14 C 3.141692 3.002010 3.258017 2.573118 3.353940 15 H 2.921046 2.446194 3.077414 2.853869 3.789824 16 H 4.190656 4.050553 4.202637 3.531771 4.190368 11 12 13 14 15 11 H 0.000000 12 C 2.149082 0.000000 13 H 2.728170 1.072949 0.000000 14 C 3.072002 1.324036 2.048429 0.000000 15 H 3.278897 2.099910 3.021577 1.066319 0.000000 16 H 3.997615 2.078557 2.347417 1.072165 1.828040 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 2.769560 0.248632 -0.398428 2 1 0 2.503410 0.612716 -1.371712 3 1 0 3.774864 0.400072 -0.057466 4 6 0 1.879563 -0.370839 0.355932 5 1 0 2.166408 -0.733624 1.324355 6 6 0 0.434400 -0.579215 -0.084812 7 1 0 0.073285 -1.497145 0.346319 8 1 0 0.399396 -0.658578 -1.160406 9 6 0 -0.448103 0.612353 0.376697 10 1 0 -0.014214 1.507994 -0.042946 11 1 0 -0.390666 0.692100 1.454578 12 6 0 -1.937296 0.578602 -0.033241 13 1 0 -2.396786 1.535288 -0.190849 14 6 0 -2.704440 -0.489896 -0.184486 15 1 0 -2.343255 -1.481694 -0.033098 16 1 0 -3.734537 -0.374951 -0.458758 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9620028 1.5033386 1.4351053 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 214.0386077896 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) = -231.686675357 A.U. after 13 cycles Convg = 0.2249D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250833 0.009545354 0.004660937 2 1 -0.001819123 -0.002693067 -0.001630245 3 1 -0.000010774 -0.002782195 -0.001477842 4 6 0.004845529 -0.008493673 -0.004790133 5 1 0.001041119 0.001862521 0.002294658 6 6 -0.005430459 -0.000999527 0.005603754 7 1 0.003671249 0.004964908 -0.001390486 8 1 0.002995473 0.000076361 -0.001665320 9 6 0.013089639 0.000763488 -0.001766483 10 1 -0.001573850 -0.002300158 0.002317493 11 1 -0.001502835 -0.000542238 0.003028598 12 6 -0.005795528 0.010108265 -0.007734861 13 1 -0.002580422 -0.003984271 0.001842781 14 6 -0.008368658 -0.012187838 0.005519722 15 1 -0.000813029 0.004191463 -0.003632719 16 1 0.001000835 0.002470606 -0.001179853 ------------------------------------------------------------------- Cartesian Forces: Max 0.013089639 RMS 0.004765399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016735465 RMS 0.003763340 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= 6.23D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00236 0.00237 0.00242 0.01233 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03615 Eigenvalues --- 0.04241 0.05309 0.05414 0.08904 0.09840 Eigenvalues --- 0.12498 0.13197 0.15098 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16104 0.21155 0.21982 Eigenvalues --- 0.22024 0.26057 0.28268 0.28519 0.35374 Eigenvalues --- 0.36434 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39386 Eigenvalues --- 0.52222 0.547291000.000001000.000001000.00000 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=-3.82562284D-03. Quartic linear search produced a step of -0.10446. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.07833901 RMS(Int)= 0.00231713 Iteration 2 RMS(Cart)= 0.00326941 RMS(Int)= 0.00006034 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00006023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02710 0.00138 -0.00053 0.00399 0.00346 2.03056 R2 2.02635 0.00055 -0.00045 0.00215 0.00170 2.02805 R3 2.49623 -0.00383 0.00676 -0.02137 -0.01461 2.48162 R4 2.02803 0.00155 -0.00063 0.00456 0.00393 2.03197 R5 2.88217 -0.00462 0.00293 -0.01867 -0.01574 2.86643 R6 2.03431 0.00537 -0.00129 0.01372 0.01244 2.04675 R7 2.03918 0.00261 -0.00179 0.00938 0.00759 2.04677 R8 2.93464 -0.00360 -0.00256 -0.00354 -0.00610 2.92854 R9 2.04102 0.00256 -0.00199 0.00974 0.00776 2.04878 R10 2.04535 0.00288 -0.00244 0.01143 0.00899 2.05434 R11 2.91954 -0.01674 -0.00098 -0.04126 -0.04224 2.87730 R12 2.02758 0.00251 -0.00058 0.00636 0.00578 2.03336 R13 2.50207 -0.00893 0.00615 -0.02696 -0.02081 2.48126 R14 2.01505 0.00535 0.00073 0.00899 0.00972 2.02477 R15 2.02610 0.00086 -0.00043 0.00271 0.00229 2.02838 A1 2.06369 -0.00436 0.00321 -0.02677 -0.02357 2.04013 A2 2.10616 0.00243 -0.00123 0.01373 0.01250 2.11866 A3 2.11333 0.00193 -0.00198 0.01303 0.01105 2.12438 A4 2.08722 -0.00022 0.00075 0.00047 0.00122 2.08844 A5 2.13821 0.00541 -0.00458 0.02829 0.02372 2.16193 A6 2.05764 -0.00519 0.00384 -0.02885 -0.02501 2.03264 A7 1.89507 0.00205 0.00163 0.01145 0.01309 1.90816 A8 1.90586 0.00142 0.00050 0.01144 0.01194 1.91780 A9 1.92597 -0.00127 -0.00160 0.00227 0.00068 1.92665 A10 1.90244 -0.00118 0.00086 -0.01497 -0.01423 1.88821 A11 1.92263 -0.00101 -0.00125 -0.00745 -0.00875 1.91388 A12 1.91157 0.00001 -0.00010 -0.00270 -0.00285 1.90872 A13 1.86766 0.00480 0.00449 0.01631 0.02091 1.88857 A14 1.89899 0.00365 0.00122 0.00063 0.00184 1.90083 A15 2.03997 -0.01282 -0.01351 -0.01475 -0.02821 2.01176 A16 1.88022 -0.00288 0.00318 -0.01126 -0.00796 1.87226 A17 1.87785 0.00405 0.00342 0.01296 0.01650 1.89435 A18 1.89337 0.00364 0.00180 -0.00380 -0.00194 1.89142 A19 2.01783 -0.00152 0.00800 -0.02814 -0.02019 1.99764 A20 2.22235 -0.00596 -0.01337 0.00973 -0.00369 2.21867 A21 2.04277 0.00749 0.00539 0.01876 0.02410 2.06688 A22 2.13901 -0.00007 -0.00466 0.00959 0.00487 2.14388 A23 2.09367 0.00286 0.00008 0.01303 0.01304 2.10671 A24 2.05044 -0.00278 0.00459 -0.02241 -0.01788 2.03256 D1 3.13475 -0.00019 0.00071 -0.00484 -0.00411 3.13063 D2 -0.02334 -0.00040 0.00244 -0.01131 -0.00888 -0.03222 D3 -0.00530 0.00006 0.00055 0.00147 0.00203 -0.00327 D4 3.11979 -0.00015 0.00228 -0.00500 -0.00274 3.11706 D5 2.59615 -0.00016 0.00228 -0.06660 -0.06433 2.53182 D6 0.52383 -0.00075 -0.00002 -0.06180 -0.06183 0.46200 D7 -1.57821 -0.00088 0.00077 -0.06713 -0.06637 -1.64458 D8 -0.56168 -0.00032 0.00398 -0.07272 -0.06874 -0.63041 D9 -2.63400 -0.00091 0.00167 -0.06791 -0.06623 -2.70024 D10 1.54715 -0.00104 0.00247 -0.07325 -0.07078 1.47637 D11 1.00136 0.00021 0.00479 0.02168 0.02647 1.02783 D12 -1.02566 -0.00080 -0.00225 0.02591 0.02367 -1.00199 D13 3.10669 0.00076 0.00365 0.04140 0.04505 -3.13145 D14 3.09364 0.00131 0.00501 0.03258 0.03756 3.13120 D15 1.06662 0.00030 -0.00203 0.03682 0.03475 1.10137 D16 -1.08422 0.00186 0.00387 0.05230 0.05614 -1.02808 D17 -1.09724 -0.00076 0.00523 0.00782 0.01308 -1.08416 D18 -3.12426 -0.00177 -0.00181 0.01206 0.01028 -3.11398 D19 1.00808 -0.00021 0.00409 0.02754 0.03166 1.03974 D20 -2.59810 -0.00121 -0.00208 -0.08456 -0.08669 -2.68479 D21 0.56738 -0.00157 -0.00457 -0.10314 -0.10757 0.45981 D22 -0.49817 -0.00033 -0.00266 -0.06309 -0.06584 -0.56401 D23 2.66732 -0.00070 -0.00515 -0.08167 -0.08672 2.58060 D24 1.53135 0.00031 0.00412 -0.07143 -0.06747 1.46389 D25 -1.58634 -0.00005 0.00162 -0.09001 -0.08835 -1.67469 D26 -0.00541 -0.00073 0.00057 -0.01167 -0.01096 -0.01637 D27 3.12380 0.00012 0.00186 0.00865 0.01065 3.13445 D28 -3.12281 -0.00099 -0.00196 -0.02992 -0.03203 3.12834 D29 0.00640 -0.00014 -0.00067 -0.00960 -0.01042 -0.00402 Item Value Threshold Converged? Maximum Force 0.016735 0.000450 NO RMS Force 0.003763 0.000300 NO Maximum Displacement 0.257992 0.001800 NO RMS Displacement 0.077943 0.001200 NO Predicted change in Energy=-2.099844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.689588 -3.838831 -0.422311 2 1 0 5.305413 -4.532414 -0.964810 3 1 0 3.635696 -4.040222 -0.399754 4 6 0 5.205049 -2.790060 0.176780 5 1 0 4.561524 -2.108414 0.703507 6 6 0 6.688648 -2.475225 0.202128 7 1 0 6.828003 -1.401748 0.165868 8 1 0 7.171968 -2.908335 -0.665010 9 6 0 7.338966 -3.042149 1.489493 10 1 0 7.176823 -4.113976 1.507180 11 1 0 6.830145 -2.624399 2.354589 12 6 0 8.830971 -2.775782 1.635400 13 1 0 9.355019 -3.495679 2.239481 14 6 0 9.513312 -1.782606 1.113821 15 1 0 9.065677 -1.033436 0.492211 16 1 0 10.568121 -1.690252 1.289841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074524 0.000000 3 H 1.073198 1.830163 0.000000 4 C 1.313215 2.085449 2.087622 0.000000 5 H 2.068384 3.035199 2.409611 1.075271 0.000000 6 C 2.499117 2.739910 3.483101 1.516848 2.215985 7 H 3.295170 3.660298 4.179987 2.135768 2.434206 8 H 2.662130 2.492296 3.722465 2.142748 3.054035 9 C 3.362872 3.518499 4.275466 2.518008 3.033780 10 H 3.159902 3.128578 4.022612 2.722243 3.392339 11 H 3.710526 4.121133 4.449209 2.722357 2.852885 12 C 4.745029 4.719789 5.721148 3.908335 4.420632 13 H 5.382299 5.267030 6.322400 4.687737 5.221237 14 C 5.464072 5.439538 6.475655 4.522625 4.979430 15 H 5.277950 5.339040 6.270651 4.253196 4.635475 16 H 6.488837 6.391981 7.512363 5.586682 6.049616 6 7 8 9 10 6 C 0.000000 7 H 1.083091 0.000000 8 H 1.083102 1.754558 0.000000 9 C 1.549718 2.168867 2.165105 0.000000 10 H 2.151042 3.045813 2.484351 1.084166 0.000000 11 H 2.162259 2.507066 3.052120 1.087108 1.748464 12 C 2.595024 2.838904 2.839321 1.522602 2.131528 13 H 3.507374 3.882040 3.680591 2.198327 2.379726 14 C 3.047890 2.873075 3.148555 2.540740 3.324034 15 H 2.795205 2.291144 2.905261 2.830376 3.753353 16 H 4.104828 3.915997 4.103538 3.506412 4.174036 11 12 13 14 15 11 H 0.000000 12 C 2.131538 0.000000 13 H 2.673456 1.076008 0.000000 14 C 3.073680 1.313024 2.055915 0.000000 15 H 3.316206 2.097078 3.033037 1.071462 0.000000 16 H 3.997347 2.077372 2.373394 1.073374 1.823446 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 2.776596 0.149284 -0.413846 2 1 0 2.569961 0.344911 -1.450010 3 1 0 3.778677 0.331881 -0.075845 4 6 0 1.845895 -0.300333 0.396199 5 1 0 2.085941 -0.496205 1.425869 6 6 0 0.408500 -0.546140 -0.021296 7 1 0 0.023418 -1.408143 0.509505 8 1 0 0.363967 -0.755311 -1.083075 9 6 0 -0.465239 0.694056 0.295124 10 1 0 -0.053710 1.543406 -0.238415 11 1 0 -0.392963 0.914213 1.357250 12 6 0 -1.937862 0.561345 -0.068311 13 1 0 -2.432732 1.495190 -0.270379 14 6 0 -2.636584 -0.547170 -0.152067 15 1 0 -2.212819 -1.515639 0.022646 16 1 0 -3.677576 -0.520549 -0.412372 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9457201 1.5322080 1.4607474 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 215.2603104369 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) = -231.688885956 A.U. after 13 cycles Convg = 0.2117D-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 -0.001554484 -0.001605525 -0.001838339 2 1 -0.000838142 -0.000871357 -0.000482765 3 1 0.000108960 -0.000942309 -0.000421697 4 6 0.003765123 0.003063899 0.000568420 5 1 0.000421663 0.000203185 0.001590920 6 6 -0.002147396 -0.000632025 0.001876523 7 1 0.000550111 0.000394231 -0.000566522 8 1 0.001059889 0.000028974 0.000309678 9 6 0.003775894 0.002279650 -0.000603190 10 1 -0.001018440 0.000413331 0.000384358 11 1 -0.000851374 -0.001506546 0.000562818 12 6 -0.004653578 -0.004745287 0.000138180 13 1 -0.000436219 0.000154354 0.001530433 14 6 0.001763189 0.001370887 -0.001987248 15 1 -0.000018635 0.001155507 -0.000591852 16 1 0.000073440 0.001239030 -0.000469717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004745287 RMS 0.001657889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005004036 RMS 0.001306868 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.05D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00203 0.00239 0.00243 0.01251 0.01276 Eigenvalues --- 0.02678 0.02682 0.02686 0.02721 0.03761 Eigenvalues --- 0.04198 0.05309 0.05426 0.08839 0.09652 Eigenvalues --- 0.12523 0.13042 0.15003 0.15998 0.16000 Eigenvalues --- 0.16000 0.16079 0.16234 0.21402 0.21986 Eigenvalues --- 0.22196 0.26388 0.28022 0.28626 0.32196 Eigenvalues --- 0.36997 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.37796 Eigenvalues --- 0.54150 0.647601000.000001000.000001000.00000 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=-1.48819010D-03. Quartic linear search produced a step of 0.36439. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.11945395 RMS(Int)= 0.00639229 Iteration 2 RMS(Cart)= 0.00847127 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00003247 RMS(Int)= 0.00003599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00033 0.00126 0.00059 0.00185 2.03241 R2 2.02805 0.00006 0.00062 0.00016 0.00078 2.02883 R3 2.48162 0.00488 -0.00532 0.00670 0.00138 2.48300 R4 2.03197 0.00066 0.00143 0.00142 0.00286 2.03483 R5 2.86643 -0.00182 -0.00574 -0.00529 -0.01102 2.85541 R6 2.04675 0.00048 0.00453 -0.00006 0.00447 2.05122 R7 2.04677 0.00021 0.00277 0.00042 0.00319 2.04995 R8 2.92854 -0.00157 -0.00222 -0.00253 -0.00476 2.92379 R9 2.04878 -0.00025 0.00283 -0.00068 0.00215 2.05093 R10 2.05434 0.00027 0.00328 0.00074 0.00402 2.05835 R11 2.87730 -0.00348 -0.01539 -0.00373 -0.01912 2.85818 R12 2.03336 0.00054 0.00211 0.00079 0.00289 2.03625 R13 2.48126 0.00500 -0.00758 0.00839 0.00081 2.48207 R14 2.02477 0.00116 0.00354 0.00083 0.00437 2.02915 R15 2.02838 0.00010 0.00083 0.00015 0.00098 2.02937 A1 2.04013 -0.00154 -0.00859 -0.00704 -0.01564 2.02449 A2 2.11866 0.00101 0.00455 0.00461 0.00917 2.12782 A3 2.12438 0.00053 0.00402 0.00246 0.00649 2.13086 A4 2.08844 0.00015 0.00045 0.00123 0.00164 2.09008 A5 2.16193 0.00144 0.00864 0.00502 0.01362 2.17555 A6 2.03264 -0.00160 -0.00911 -0.00650 -0.01564 2.01699 A7 1.90816 0.00011 0.00477 -0.00208 0.00271 1.91087 A8 1.91780 0.00046 0.00435 0.00519 0.00953 1.92733 A9 1.92665 0.00041 0.00025 0.00395 0.00420 1.93085 A10 1.88821 -0.00018 -0.00519 -0.00279 -0.00806 1.88016 A11 1.91388 -0.00047 -0.00319 -0.00344 -0.00666 1.90722 A12 1.90872 -0.00035 -0.00104 -0.00100 -0.00211 1.90661 A13 1.88857 0.00099 0.00762 -0.00273 0.00496 1.89353 A14 1.90083 0.00071 0.00067 0.00046 0.00106 1.90189 A15 2.01176 -0.00330 -0.01028 0.00073 -0.00954 2.00222 A16 1.87226 -0.00118 -0.00290 -0.01103 -0.01396 1.85830 A17 1.89435 0.00133 0.00601 0.00304 0.00913 1.90348 A18 1.89142 0.00153 -0.00071 0.00848 0.00769 1.89912 A19 1.99764 0.00069 -0.00736 0.00056 -0.00687 1.99076 A20 2.21867 -0.00245 -0.00134 -0.00136 -0.00278 2.21588 A21 2.06688 0.00176 0.00878 0.00073 0.00944 2.07632 A22 2.14388 -0.00012 0.00177 0.00145 0.00318 2.14707 A23 2.10671 0.00137 0.00475 0.00584 0.01055 2.11725 A24 2.03256 -0.00125 -0.00652 -0.00715 -0.01370 2.01886 D1 3.13063 0.00009 -0.00150 0.00694 0.00548 3.13612 D2 -0.03222 -0.00015 -0.00324 -0.00750 -0.01078 -0.04301 D3 -0.00327 -0.00003 0.00074 0.00162 0.00241 -0.00086 D4 3.11706 -0.00026 -0.00100 -0.01282 -0.01386 3.10320 D5 2.53182 -0.00041 -0.02344 -0.11369 -0.13716 2.39466 D6 0.46200 -0.00053 -0.02253 -0.11214 -0.13468 0.32732 D7 -1.64458 -0.00066 -0.02418 -0.11680 -0.14103 -1.78560 D8 -0.63041 -0.00062 -0.02505 -0.12762 -0.15264 -0.78305 D9 -2.70024 -0.00074 -0.02414 -0.12607 -0.15016 -2.85040 D10 1.47637 -0.00087 -0.02579 -0.13073 -0.15650 1.31987 D11 1.02783 -0.00014 0.00965 -0.03521 -0.02554 1.00229 D12 -1.00199 0.00034 0.00862 -0.02089 -0.01226 -1.01425 D13 -3.13145 0.00010 0.01642 -0.03285 -0.01646 3.13528 D14 3.13120 -0.00005 0.01369 -0.03749 -0.02381 3.10738 D15 1.10137 0.00044 0.01266 -0.02317 -0.01053 1.09084 D16 -1.02808 0.00019 0.02046 -0.03513 -0.01473 -1.04281 D17 -1.08416 -0.00075 0.00477 -0.04352 -0.03871 -1.12287 D18 -3.11398 -0.00027 0.00375 -0.02920 -0.02542 -3.13941 D19 1.03974 -0.00051 0.01154 -0.04115 -0.02962 1.01012 D20 -2.68479 -0.00087 -0.03159 -0.12500 -0.15656 -2.84136 D21 0.45981 -0.00055 -0.03920 -0.09722 -0.13639 0.32342 D22 -0.56401 -0.00083 -0.02399 -0.12575 -0.14976 -0.71377 D23 2.58060 -0.00051 -0.03160 -0.09797 -0.12959 2.45101 D24 1.46389 -0.00069 -0.02458 -0.13262 -0.15721 1.30668 D25 -1.67469 -0.00037 -0.03219 -0.10484 -0.13704 -1.81173 D26 -0.01637 -0.00002 -0.00399 -0.00432 -0.00831 -0.02468 D27 3.13445 -0.00042 0.00388 -0.02343 -0.01955 3.11490 D28 3.12834 0.00031 -0.01167 0.02444 0.01277 3.14111 D29 -0.00402 -0.00009 -0.00380 0.00532 0.00153 -0.00249 Item Value Threshold Converged? Maximum Force 0.005004 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.383630 0.001800 NO RMS Displacement 0.119252 0.001200 NO Predicted change in Energy=-1.099086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.696338 -3.795761 -0.508430 2 1 0 5.295107 -4.398582 -1.167818 3 1 0 3.648653 -4.028491 -0.479535 4 6 0 5.216905 -2.829463 0.213879 5 1 0 4.583950 -2.244066 0.858968 6 6 0 6.687218 -2.483446 0.254116 7 1 0 6.806336 -1.404976 0.223617 8 1 0 7.197187 -2.896600 -0.609597 9 6 0 7.341526 -3.033307 1.543832 10 1 0 7.184847 -4.106679 1.578627 11 1 0 6.824894 -2.617583 2.407947 12 6 0 8.820581 -2.745508 1.674897 13 1 0 9.325355 -3.361345 2.400870 14 6 0 9.507996 -1.832885 1.027025 15 1 0 9.071420 -1.184752 0.290599 16 1 0 10.556608 -1.690082 1.209416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075505 0.000000 3 H 1.073612 1.822502 0.000000 4 C 1.313945 2.092208 2.092344 0.000000 5 H 2.071272 3.042293 2.418790 1.076783 0.000000 6 C 2.503448 2.761814 3.486873 1.511015 2.201564 7 H 3.271672 3.630645 4.165119 2.134374 2.459013 8 H 2.659506 2.487060 3.726954 2.145725 3.067815 9 C 3.433677 3.661263 4.326859 2.514824 2.948926 10 H 3.262692 3.346534 4.092287 2.714151 3.279009 11 H 3.797908 4.277651 4.518486 2.728453 2.749669 12 C 4.783234 4.821063 5.747735 3.889486 4.343527 13 H 5.484574 5.482180 6.400528 4.684569 5.109471 14 C 5.418722 5.398941 6.436016 4.479713 4.944040 15 H 5.157244 5.168774 6.171415 4.191450 4.645705 16 H 6.459694 6.377351 7.486024 5.549929 6.008524 6 7 8 9 10 6 C 0.000000 7 H 1.085457 0.000000 8 H 1.084788 1.752699 0.000000 9 C 1.547201 2.163529 2.162586 0.000000 10 H 2.153335 3.046067 2.500554 1.085305 0.000000 11 H 2.162391 2.498411 3.053199 1.089234 1.742052 12 C 2.576535 2.821422 2.806626 1.512485 2.130182 13 H 3.512695 3.861770 3.715912 2.185796 2.411095 14 C 2.996231 2.850883 3.024873 2.530156 3.297184 15 H 2.715208 2.276750 2.693238 2.824939 3.708886 16 H 4.063767 3.888139 4.006271 3.500406 4.164736 11 12 13 14 15 11 H 0.000000 12 C 2.129905 0.000000 13 H 2.608743 1.077538 0.000000 14 C 3.117969 1.313453 2.063249 0.000000 15 H 3.403388 2.101229 3.042249 1.073777 0.000000 16 H 4.027708 2.084320 2.393463 1.073894 1.818066 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 2.788625 -0.030801 -0.453770 2 1 0 2.614803 -0.243986 -1.493505 3 1 0 3.788511 0.261527 -0.194129 4 6 0 1.834322 -0.127819 0.444197 5 1 0 2.048320 0.089114 1.476964 6 6 0 0.399131 -0.487204 0.137218 7 1 0 0.035273 -1.190550 0.879599 8 1 0 0.327994 -0.965605 -0.833780 9 6 0 -0.493839 0.776235 0.149766 10 1 0 -0.098544 1.484305 -0.571528 11 1 0 -0.417414 1.254166 1.125559 12 6 0 -1.953176 0.522354 -0.155995 13 1 0 -2.504348 1.406044 -0.432382 14 6 0 -2.585010 -0.627376 -0.092249 15 1 0 -2.100270 -1.547340 0.175502 16 1 0 -3.634642 -0.700008 -0.307298 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7271007 1.5404075 1.4693263 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 215.5707858425 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) = -231.690028115 A.U. after 13 cycles Convg = 0.3918D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122607 -0.002411361 -0.002857876 2 1 0.000153940 0.000333121 0.000516054 3 1 -0.000005592 0.000602968 0.000122129 4 6 0.001324632 0.002008032 0.002319847 5 1 -0.000043421 -0.000505801 0.000347993 6 6 0.000207412 0.000432271 -0.000565158 7 1 -0.000418590 -0.000485497 -0.000114888 8 1 -0.000501833 -0.000328013 0.000755382 9 6 -0.001708224 0.000712987 -0.001402456 10 1 0.000089414 0.000254904 -0.000617354 11 1 0.000684755 -0.000691416 -0.000245966 12 6 -0.001293233 -0.002857808 0.004462954 13 1 0.000376066 0.001063213 -0.000040490 14 6 0.002487873 0.003077850 -0.003094118 15 1 -0.000043217 -0.000662512 0.000503691 16 1 -0.000187373 -0.000542938 -0.000089743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462954 RMS 0.001396626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003804395 RMS 0.000737524 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.04D+00 RLast= 5.11D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00122 0.00241 0.00253 0.01267 0.01431 Eigenvalues --- 0.02681 0.02683 0.02707 0.02822 0.03776 Eigenvalues --- 0.04170 0.05412 0.05504 0.08911 0.09668 Eigenvalues --- 0.12575 0.13020 0.15925 0.15999 0.16000 Eigenvalues --- 0.16034 0.16112 0.16580 0.21595 0.22011 Eigenvalues --- 0.22532 0.26404 0.28057 0.28632 0.34055 Eigenvalues --- 0.37172 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37318 0.37377 0.39304 Eigenvalues --- 0.54301 0.635471000.000001000.000001000.00000 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=-9.20273555D-04. Quartic linear search produced a step of 0.69739. Iteration 1 RMS(Cart)= 0.15522960 RMS(Int)= 0.02147804 Iteration 2 RMS(Cart)= 0.03363340 RMS(Int)= 0.00059411 Iteration 3 RMS(Cart)= 0.00102503 RMS(Int)= 0.00005122 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00005122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 -0.00042 0.00129 -0.00127 0.00002 2.03243 R2 2.02883 -0.00012 0.00054 -0.00015 0.00040 2.02923 R3 2.48300 0.00269 0.00096 -0.00039 0.00057 2.48357 R4 2.03483 -0.00004 0.00199 -0.00006 0.00194 2.03676 R5 2.85541 -0.00032 -0.00769 -0.00243 -0.01012 2.84529 R6 2.05122 -0.00053 0.00312 -0.00012 0.00300 2.05421 R7 2.04995 -0.00071 0.00222 -0.00130 0.00092 2.05087 R8 2.92379 -0.00039 -0.00332 -0.00022 -0.00353 2.92025 R9 2.05093 -0.00028 0.00150 0.00096 0.00246 2.05338 R10 2.05835 -0.00078 0.00280 -0.00125 0.00155 2.05990 R11 2.85818 0.00148 -0.01333 0.00536 -0.00797 2.85021 R12 2.03625 -0.00046 0.00202 -0.00125 0.00076 2.03701 R13 2.48207 0.00380 0.00056 0.00156 0.00213 2.48419 R14 2.02915 -0.00073 0.00305 -0.00258 0.00047 2.02961 R15 2.02937 -0.00027 0.00068 -0.00068 0.00001 2.02937 A1 2.02449 0.00065 -0.01090 0.00484 -0.00607 2.01842 A2 2.12782 -0.00024 0.00639 -0.00222 0.00417 2.13199 A3 2.13086 -0.00041 0.00452 -0.00265 0.00187 2.13273 A4 2.09008 0.00000 0.00115 -0.00092 0.00015 2.09024 A5 2.17555 -0.00037 0.00950 0.00033 0.00976 2.18531 A6 2.01699 0.00038 -0.01091 0.00150 -0.00948 2.00751 A7 1.91087 -0.00022 0.00189 -0.00259 -0.00068 1.91019 A8 1.92733 -0.00023 0.00665 -0.00420 0.00243 1.92976 A9 1.93085 0.00025 0.00293 -0.00024 0.00267 1.93352 A10 1.88016 0.00024 -0.00562 0.00448 -0.00117 1.87899 A11 1.90722 -0.00008 -0.00464 0.00062 -0.00403 1.90319 A12 1.90661 0.00005 -0.00147 0.00210 0.00059 1.90720 A13 1.89353 -0.00042 0.00346 -0.00113 0.00230 1.89583 A14 1.90189 -0.00026 0.00074 -0.00117 -0.00041 1.90148 A15 2.00222 0.00141 -0.00666 0.01402 0.00735 2.00957 A16 1.85830 0.00022 -0.00974 0.00069 -0.00905 1.84925 A17 1.90348 -0.00039 0.00637 -0.00347 0.00287 1.90635 A18 1.89912 -0.00063 0.00537 -0.00975 -0.00439 1.89473 A19 1.99076 0.00111 -0.00479 0.00323 -0.00178 1.98899 A20 2.21588 -0.00054 -0.00194 0.00385 0.00170 2.21758 A21 2.07632 -0.00057 0.00658 -0.00612 0.00025 2.07657 A22 2.14707 -0.00031 0.00222 -0.00038 0.00176 2.14882 A23 2.11725 -0.00019 0.00736 -0.00296 0.00432 2.12158 A24 2.01886 0.00050 -0.00955 0.00339 -0.00625 2.01262 D1 3.13612 0.00004 0.00382 -0.00846 -0.00463 3.13149 D2 -0.04301 0.00029 -0.00752 0.02226 0.01474 -0.02826 D3 -0.00086 0.00014 0.00168 -0.00045 0.00123 0.00037 D4 3.10320 0.00038 -0.00967 0.03027 0.02061 3.12381 D5 2.39466 -0.00049 -0.09565 -0.10333 -0.19898 2.19568 D6 0.32732 -0.00051 -0.09393 -0.10468 -0.19860 0.12872 D7 -1.78560 -0.00058 -0.09835 -0.10438 -0.20274 -1.98835 D8 -0.78305 -0.00026 -0.10645 -0.07381 -0.18026 -0.96330 D9 -2.85040 -0.00028 -0.10472 -0.07517 -0.17987 -3.03027 D10 1.31987 -0.00035 -0.10914 -0.07486 -0.18402 1.13585 D11 1.00229 -0.00008 -0.01781 0.00293 -0.01489 0.98740 D12 -1.01425 0.00002 -0.00855 0.00335 -0.00520 -1.01944 D13 3.13528 0.00006 -0.01148 0.00718 -0.00429 3.13099 D14 3.10738 -0.00025 -0.01661 -0.00003 -0.01666 3.09072 D15 1.09084 -0.00014 -0.00734 0.00039 -0.00696 1.08388 D16 -1.04281 -0.00011 -0.01027 0.00422 -0.00606 -1.04887 D17 -1.12287 0.00002 -0.02699 0.00694 -0.02005 -1.14292 D18 -3.13941 0.00012 -0.01773 0.00736 -0.01036 3.13342 D19 1.01012 0.00016 -0.02066 0.01119 -0.00945 1.00068 D20 -2.84136 -0.00040 -0.10918 -0.13277 -0.24195 -3.08331 D21 0.32342 -0.00074 -0.09512 -0.18162 -0.27676 0.04666 D22 -0.71377 -0.00027 -0.10444 -0.12715 -0.23157 -0.94534 D23 2.45101 -0.00060 -0.09037 -0.17599 -0.26639 2.18463 D24 1.30668 -0.00057 -0.10964 -0.13356 -0.24317 1.06351 D25 -1.81173 -0.00090 -0.09557 -0.18241 -0.27798 -2.08971 D26 -0.02468 0.00012 -0.00579 0.01636 0.01054 -0.01413 D27 3.11490 0.00052 -0.01363 0.04689 0.03323 -3.13506 D28 3.14111 -0.00025 0.00890 -0.03473 -0.02580 3.11531 D29 -0.00249 0.00015 0.00106 -0.00421 -0.00312 -0.00561 Item Value Threshold Converged? Maximum Force 0.003804 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.563511 0.001800 NO RMS Displacement 0.177895 0.001200 NO Predicted change in Energy=-9.878761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.701598 -3.731005 -0.610424 2 1 0 5.285625 -4.163099 -1.403482 3 1 0 3.665117 -4.011037 -0.590833 4 6 0 5.220575 -2.905010 0.270281 5 1 0 4.597341 -2.487097 1.043973 6 6 0 6.665346 -2.484027 0.319524 7 1 0 6.726657 -1.398776 0.308058 8 1 0 7.199868 -2.853155 -0.549874 9 6 0 7.347558 -3.014115 1.600789 10 1 0 7.237013 -4.094656 1.631117 11 1 0 6.811691 -2.633577 2.470417 12 6 0 8.806722 -2.659948 1.743188 13 1 0 9.277725 -3.086339 2.613995 14 6 0 9.525575 -1.920270 0.928177 15 1 0 9.130644 -1.482949 0.030228 16 1 0 10.565866 -1.728466 1.113279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075516 0.000000 3 H 1.073822 1.819222 0.000000 4 C 1.314247 2.094875 2.093862 0.000000 5 H 2.072488 3.045119 2.421574 1.077808 0.000000 6 C 2.505207 2.773384 3.487389 1.505661 2.191228 7 H 3.222385 3.556321 4.123704 2.130364 2.501999 8 H 2.648706 2.471624 3.719790 2.143116 3.073678 9 C 3.522003 3.820651 4.399708 2.511218 2.855081 10 H 3.403686 3.608516 4.207433 2.707980 3.145926 11 H 3.892098 4.435697 4.601040 2.728722 2.638095 12 C 4.851669 4.955715 5.805961 3.884579 4.270557 13 H 5.635017 5.765101 6.528963 4.688959 4.972932 14 C 5.377435 5.333299 6.404971 4.464926 4.962075 15 H 5.008058 4.901316 6.053836 4.167557 4.752560 16 H 6.432026 6.335808 7.465551 5.537783 6.016944 6 7 8 9 10 6 C 0.000000 7 H 1.087042 0.000000 8 H 1.085276 1.753623 0.000000 9 C 1.545331 2.160091 2.161729 0.000000 10 H 2.154345 3.046099 2.509866 1.086604 0.000000 11 H 2.161047 2.491538 3.053041 1.090053 1.737836 12 C 2.577452 2.824327 2.806678 1.508267 2.129538 13 H 3.528725 3.830557 3.792352 2.181134 2.479366 14 C 2.978118 2.913836 2.909264 2.528371 3.234129 15 H 2.676480 2.421452 2.437597 2.826752 3.601347 16 H 4.051540 3.936572 3.919304 3.499723 4.116828 11 12 13 14 15 11 H 0.000000 12 C 2.123606 0.000000 13 H 2.511360 1.077942 0.000000 14 C 3.201949 1.314578 2.064735 0.000000 15 H 3.557529 2.103446 3.044396 1.074026 0.000000 16 H 4.093272 2.087830 2.399016 1.073898 1.814701 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 2.805046 -0.253162 -0.410409 2 1 0 2.651839 -0.944568 -1.219865 3 1 0 3.805914 0.120261 -0.301270 4 6 0 1.832803 0.102355 0.399281 5 1 0 2.031666 0.791210 1.204018 6 6 0 0.403934 -0.360995 0.296058 7 1 0 0.093170 -0.790098 1.245246 8 1 0 0.306981 -1.132208 -0.461341 9 6 0 -0.531014 0.818478 -0.054320 10 1 0 -0.183196 1.274677 -0.977150 11 1 0 -0.435643 1.585976 0.713838 12 6 0 -1.989151 0.459956 -0.196325 13 1 0 -2.615463 1.284408 -0.496275 14 6 0 -2.536883 -0.720001 -0.007092 15 1 0 -1.972861 -1.591305 0.269022 16 1 0 -3.590805 -0.878138 -0.139378 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4833403 1.5460362 1.4578091 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 215.5214711422 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) = -231.690798428 A.U. after 13 cycles Convg = 0.5038D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143544 -0.002050086 -0.003424800 2 1 0.000736886 0.000351122 0.001045375 3 1 0.000060455 0.000745583 0.000870267 4 6 -0.001298478 0.001447083 0.002199403 5 1 -0.000244445 -0.000777466 -0.000412437 6 6 0.003411164 0.000842163 -0.000716240 7 1 0.000124345 -0.000695102 0.000259685 8 1 -0.001548889 -0.000343371 0.000358874 9 6 -0.004270935 0.000721320 0.000571633 10 1 0.001015529 -0.000000836 -0.000765436 11 1 0.000789609 -0.000074019 -0.000984960 12 6 0.001342198 -0.002581425 0.002583634 13 1 0.000081616 0.001444255 -0.000155643 14 6 0.002219807 0.001301965 -0.003900089 15 1 -0.000878805 0.000073838 0.001430964 16 1 -0.000396512 -0.000405024 0.001039769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270935 RMS 0.001523840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002346412 RMS 0.000761023 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 7.80D-01 RLast= 7.87D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00164 0.00245 0.00287 0.01272 0.01491 Eigenvalues --- 0.02682 0.02683 0.02708 0.02995 0.03748 Eigenvalues --- 0.04154 0.05405 0.05515 0.08937 0.09743 Eigenvalues --- 0.12662 0.13082 0.15980 0.16000 0.16000 Eigenvalues --- 0.16048 0.16180 0.16517 0.21645 0.22032 Eigenvalues --- 0.22313 0.26517 0.28287 0.28652 0.33934 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37260 0.37372 0.38937 Eigenvalues --- 0.54293 0.610231000.000001000.000001000.00000 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=-3.16774907D-04. Quartic linear search produced a step of -0.01225. Iteration 1 RMS(Cart)= 0.03523154 RMS(Int)= 0.00052457 Iteration 2 RMS(Cart)= 0.00065485 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03243 -0.00051 0.00000 -0.00124 -0.00124 2.03119 R2 2.02923 -0.00024 0.00000 -0.00050 -0.00050 2.02873 R3 2.48357 0.00175 -0.00001 0.00167 0.00166 2.48523 R4 2.03676 -0.00046 -0.00002 -0.00094 -0.00096 2.03580 R5 2.84529 0.00188 0.00012 0.00498 0.00510 2.85039 R6 2.05421 -0.00069 -0.00004 -0.00090 -0.00094 2.05327 R7 2.05087 -0.00093 -0.00001 -0.00199 -0.00200 2.04888 R8 2.92025 -0.00036 0.00004 -0.00138 -0.00134 2.91891 R9 2.05338 -0.00012 -0.00003 0.00043 0.00040 2.05379 R10 2.05990 -0.00120 -0.00002 -0.00255 -0.00257 2.05733 R11 2.85021 0.00235 0.00010 0.00592 0.00602 2.85623 R12 2.03701 -0.00066 -0.00001 -0.00147 -0.00148 2.03553 R13 2.48419 0.00195 -0.00003 0.00182 0.00179 2.48598 R14 2.02961 -0.00084 -0.00001 -0.00191 -0.00191 2.02770 R15 2.02937 -0.00028 0.00000 -0.00063 -0.00063 2.02875 A1 2.01842 0.00151 0.00007 0.00790 0.00795 2.02637 A2 2.13199 -0.00074 -0.00005 -0.00384 -0.00392 2.12808 A3 2.13273 -0.00076 -0.00002 -0.00395 -0.00399 2.12874 A4 2.09024 -0.00014 0.00000 -0.00192 -0.00192 2.08831 A5 2.18531 -0.00122 -0.00012 -0.00345 -0.00357 2.18173 A6 2.00751 0.00135 0.00012 0.00538 0.00549 2.01301 A7 1.91019 0.00010 0.00001 0.00132 0.00133 1.91152 A8 1.92976 -0.00101 -0.00003 -0.00917 -0.00920 1.92056 A9 1.93352 0.00052 -0.00003 0.00161 0.00158 1.93510 A10 1.87899 0.00030 0.00001 0.00311 0.00312 1.88210 A11 1.90319 -0.00046 0.00005 -0.00169 -0.00164 1.90155 A12 1.90720 0.00056 -0.00001 0.00494 0.00493 1.91213 A13 1.89583 -0.00013 -0.00003 -0.00065 -0.00068 1.89515 A14 1.90148 -0.00015 0.00001 0.00143 0.00143 1.90291 A15 2.00957 0.00067 -0.00009 0.00303 0.00294 2.01251 A16 1.84925 0.00053 0.00011 0.00515 0.00525 1.85451 A17 1.90635 -0.00059 -0.00004 -0.00605 -0.00609 1.90026 A18 1.89473 -0.00034 0.00005 -0.00261 -0.00256 1.89216 A19 1.98899 0.00112 0.00002 0.00435 0.00427 1.99325 A20 2.21758 -0.00075 -0.00002 -0.00180 -0.00193 2.21565 A21 2.07657 -0.00036 0.00000 -0.00228 -0.00239 2.07418 A22 2.14882 -0.00064 -0.00002 -0.00287 -0.00305 2.14577 A23 2.12158 -0.00079 -0.00005 -0.00428 -0.00449 2.11708 A24 2.01262 0.00145 0.00008 0.00772 0.00764 2.02025 D1 3.13149 0.00044 0.00006 0.01435 0.01441 -3.13729 D2 -0.02826 0.00044 -0.00018 0.01466 0.01448 -0.01379 D3 0.00037 0.00004 -0.00002 0.00222 0.00221 0.00258 D4 3.12381 0.00005 -0.00025 0.00253 0.00227 3.12608 D5 2.19568 -0.00002 0.00244 -0.03967 -0.03723 2.15845 D6 0.12872 0.00017 0.00243 -0.03875 -0.03632 0.09240 D7 -1.98835 -0.00020 0.00248 -0.03990 -0.03741 -2.02576 D8 -0.96330 -0.00003 0.00221 -0.03944 -0.03723 -1.00053 D9 -3.03027 0.00016 0.00220 -0.03852 -0.03632 -3.06659 D10 1.13585 -0.00021 0.00225 -0.03967 -0.03741 1.09844 D11 0.98740 0.00021 0.00018 0.04890 0.04908 1.03648 D12 -1.01944 -0.00027 0.00006 0.04240 0.04246 -0.97698 D13 3.13099 -0.00019 0.00005 0.04260 0.04265 -3.10954 D14 3.09072 0.00036 0.00020 0.05045 0.05066 3.14138 D15 1.08388 -0.00013 0.00009 0.04395 0.04404 1.12792 D16 -1.04887 -0.00004 0.00007 0.04415 0.04422 -1.00465 D17 -1.14292 0.00077 0.00025 0.05604 0.05629 -1.08663 D18 3.13342 0.00028 0.00013 0.04954 0.04967 -3.10009 D19 1.00068 0.00037 0.00012 0.04974 0.04985 1.05053 D20 -3.08331 -0.00024 0.00296 -0.05764 -0.05469 -3.13800 D21 0.04666 0.00018 0.00339 -0.03037 -0.02696 0.01969 D22 -0.94534 -0.00039 0.00284 -0.06105 -0.05823 -1.00357 D23 2.18463 0.00004 0.00326 -0.03378 -0.03051 2.15412 D24 1.06351 -0.00026 0.00298 -0.05959 -0.05663 1.00688 D25 -2.08971 0.00017 0.00341 -0.03233 -0.02890 -2.11862 D26 -0.01413 0.00063 -0.00013 0.01346 0.01336 -0.00077 D27 -3.13506 -0.00048 -0.00041 -0.02109 -0.02147 3.12666 D28 3.11531 0.00108 0.00032 0.04198 0.04227 -3.12560 D29 -0.00561 -0.00003 0.00004 0.00743 0.00744 0.00183 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.117162 0.001800 NO RMS Displacement 0.035182 0.001200 NO Predicted change in Energy=-1.650757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.678384 -3.709027 -0.616872 2 1 0 5.252198 -4.139581 -1.417300 3 1 0 3.637901 -3.971771 -0.587163 4 6 0 5.220139 -2.908607 0.274971 5 1 0 4.611313 -2.500615 1.064557 6 6 0 6.674449 -2.509940 0.309654 7 1 0 6.754762 -1.426730 0.281618 8 1 0 7.188473 -2.903682 -0.559987 9 6 0 7.357331 -3.030503 1.593611 10 1 0 7.273382 -4.113848 1.615716 11 1 0 6.809466 -2.664639 2.460350 12 6 0 8.811322 -2.649359 1.752122 13 1 0 9.270675 -3.024340 2.651374 14 6 0 9.530492 -1.915498 0.930629 15 1 0 9.136015 -1.496883 0.024811 16 1 0 10.558620 -1.688505 1.140324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074861 0.000000 3 H 1.073555 1.822977 0.000000 4 C 1.315125 2.092870 2.092144 0.000000 5 H 2.071705 3.042459 2.416611 1.077299 0.000000 6 C 2.506100 2.767833 3.487385 1.508362 2.196928 7 H 3.213645 3.536041 4.116653 2.133325 2.522023 8 H 2.636733 2.451854 3.707844 2.138110 3.073005 9 C 3.538840 3.837607 4.413153 2.514212 2.846278 10 H 3.447078 3.644864 4.253185 2.732400 3.161156 11 H 3.886071 4.431332 4.588545 2.713183 2.609026 12 C 4.880185 4.993332 5.829692 3.891758 4.258515 13 H 5.677972 5.826322 6.566116 4.697609 4.949942 14 C 5.399488 5.363126 6.422973 4.471611 4.955666 15 H 5.017551 4.914018 6.060432 4.170088 4.749892 16 H 6.461225 6.380229 7.489583 5.544083 6.002976 6 7 8 9 10 6 C 0.000000 7 H 1.086545 0.000000 8 H 1.084218 1.754364 0.000000 9 C 1.544623 2.157893 2.163927 0.000000 10 H 2.153380 3.044568 2.491064 1.086818 0.000000 11 H 2.160476 2.506449 3.053395 1.088692 1.740354 12 C 2.581933 2.808317 2.836225 1.511452 2.128050 13 H 3.533928 3.807613 3.829225 2.186272 2.499759 14 C 2.982609 2.892194 2.946778 2.530891 3.224382 15 H 2.677074 2.396088 2.472649 2.824330 3.584535 16 H 4.056051 3.908354 3.965552 3.500668 4.111092 11 12 13 14 15 11 H 0.000000 12 C 2.123499 0.000000 13 H 2.494680 1.077158 0.000000 14 C 3.210178 1.315526 2.063492 0.000000 15 H 3.564875 2.101721 3.041396 1.073013 0.000000 16 H 4.092855 2.085806 2.393017 1.073566 1.817936 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 2.823371 -0.256339 -0.384182 2 1 0 2.682547 -0.954142 -1.189517 3 1 0 3.819599 0.122793 -0.256476 4 6 0 1.832384 0.112667 0.397696 5 1 0 2.014096 0.817713 1.191714 6 6 0 0.406039 -0.360658 0.268627 7 1 0 0.085517 -0.807397 1.205788 8 1 0 0.334720 -1.119458 -0.502518 9 6 0 -0.535100 0.815137 -0.074338 10 1 0 -0.209190 1.257506 -1.012030 11 1 0 -0.425443 1.589977 0.682529 12 6 0 -1.999928 0.459302 -0.184548 13 1 0 -2.639441 1.291293 -0.427619 14 6 0 -2.542003 -0.725071 -0.000094 15 1 0 -1.969446 -1.595036 0.258166 16 1 0 -3.601536 -0.873480 -0.089010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6437356 1.5375263 1.4467908 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 215.3174008039 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) = -231.690930935 A.U. after 11 cycles Convg = 0.1632D-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 -0.000281984 -0.001374161 -0.001159897 2 1 0.000181048 0.000300920 0.000138961 3 1 0.000038016 0.000363133 0.000222615 4 6 -0.000402668 0.000669302 0.001361273 5 1 -0.000096276 0.000046414 -0.000297914 6 6 0.001527188 0.000409039 -0.000058633 7 1 -0.000262797 -0.000351438 0.000073250 8 1 -0.000236884 0.000025422 0.000094179 9 6 -0.001445246 -0.000717821 -0.000007935 10 1 0.000137470 0.000105467 -0.000186191 11 1 0.000346807 0.000014764 -0.000464381 12 6 -0.000143011 0.000564102 0.001706221 13 1 0.000181595 -0.000477696 -0.000505030 14 6 0.000553627 0.001708708 -0.000912015 15 1 -0.000128678 -0.000725908 -0.000070995 16 1 0.000031793 -0.000560247 0.000066494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708708 RMS 0.000656148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001057738 RMS 0.000335038 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 8.03D-01 RLast= 2.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00184 0.00250 0.00292 0.01277 0.01629 Eigenvalues --- 0.02673 0.02682 0.02689 0.03627 0.04114 Eigenvalues --- 0.04174 0.05333 0.05400 0.08810 0.09745 Eigenvalues --- 0.12492 0.13083 0.14320 0.15991 0.16000 Eigenvalues --- 0.16001 0.16052 0.16239 0.21208 0.21873 Eigenvalues --- 0.22073 0.26020 0.27825 0.28457 0.34127 Eigenvalues --- 0.36716 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37246 0.37378 0.38673 Eigenvalues --- 0.54302 0.591601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.91283174D-05. Quartic linear search produced a step of -0.13934. Iteration 1 RMS(Cart)= 0.01253549 RMS(Int)= 0.00006315 Iteration 2 RMS(Cart)= 0.00009804 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03119 -0.00013 0.00017 -0.00068 -0.00050 2.03069 R2 2.02873 -0.00012 0.00007 -0.00047 -0.00040 2.02832 R3 2.48523 0.00100 -0.00023 0.00244 0.00221 2.48744 R4 2.03580 -0.00015 0.00013 -0.00074 -0.00061 2.03519 R5 2.85039 0.00053 -0.00071 0.00396 0.00325 2.85364 R6 2.05327 -0.00037 0.00013 -0.00137 -0.00123 2.05204 R7 2.04888 -0.00020 0.00028 -0.00117 -0.00089 2.04799 R8 2.91891 -0.00049 0.00019 -0.00182 -0.00163 2.91728 R9 2.05379 -0.00012 -0.00006 -0.00031 -0.00036 2.05343 R10 2.05733 -0.00054 0.00036 -0.00219 -0.00183 2.05550 R11 2.85623 0.00063 -0.00084 0.00427 0.00343 2.85966 R12 2.03553 -0.00018 0.00021 -0.00092 -0.00071 2.03482 R13 2.48598 0.00106 -0.00025 0.00248 0.00223 2.48822 R14 2.02770 -0.00018 0.00027 -0.00102 -0.00075 2.02695 R15 2.02875 -0.00008 0.00009 -0.00037 -0.00028 2.02846 A1 2.02637 0.00049 -0.00111 0.00532 0.00421 2.03058 A2 2.12808 -0.00020 0.00055 -0.00243 -0.00189 2.12619 A3 2.12874 -0.00029 0.00056 -0.00288 -0.00232 2.12642 A4 2.08831 0.00017 0.00027 -0.00019 0.00007 2.08839 A5 2.18173 -0.00067 0.00050 -0.00417 -0.00367 2.17806 A6 2.01301 0.00050 -0.00077 0.00440 0.00363 2.01664 A7 1.91152 -0.00014 -0.00019 -0.00056 -0.00075 1.91077 A8 1.92056 -0.00014 0.00128 -0.00471 -0.00343 1.91713 A9 1.93510 0.00010 -0.00022 0.00086 0.00064 1.93574 A10 1.88210 0.00007 -0.00043 0.00175 0.00131 1.88342 A11 1.90155 0.00010 0.00023 0.00072 0.00095 1.90250 A12 1.91213 0.00002 -0.00069 0.00202 0.00133 1.91346 A13 1.89515 0.00014 0.00009 -0.00044 -0.00035 1.89480 A14 1.90291 0.00011 -0.00020 0.00122 0.00102 1.90393 A15 2.01251 -0.00055 -0.00041 -0.00207 -0.00249 2.01002 A16 1.85451 0.00006 -0.00073 0.00361 0.00288 1.85738 A17 1.90026 0.00011 0.00085 -0.00258 -0.00174 1.89853 A18 1.89216 0.00016 0.00036 0.00075 0.00111 1.89327 A19 1.99325 0.00033 -0.00059 0.00283 0.00220 1.99546 A20 2.21565 -0.00050 0.00027 -0.00259 -0.00236 2.21329 A21 2.07418 0.00018 0.00033 -0.00004 0.00025 2.07443 A22 2.14577 -0.00030 0.00043 -0.00259 -0.00218 2.14359 A23 2.11708 -0.00020 0.00063 -0.00263 -0.00202 2.11507 A24 2.02025 0.00051 -0.00106 0.00535 0.00428 2.02453 D1 -3.13729 -0.00015 -0.00201 -0.00014 -0.00215 -3.13944 D2 -0.01379 -0.00005 -0.00202 0.00238 0.00036 -0.01343 D3 0.00258 0.00008 -0.00031 0.00171 0.00140 0.00398 D4 3.12608 0.00018 -0.00032 0.00423 0.00391 3.12999 D5 2.15845 -0.00004 0.00519 0.00825 0.01343 2.17189 D6 0.09240 0.00004 0.00506 0.00928 0.01434 0.10674 D7 -2.02576 0.00004 0.00521 0.00933 0.01454 -2.01122 D8 -1.00053 0.00005 0.00519 0.01063 0.01582 -0.98472 D9 -3.06659 0.00014 0.00506 0.01166 0.01672 -3.04987 D10 1.09844 0.00014 0.00521 0.01171 0.01693 1.11536 D11 1.03648 0.00007 -0.00684 0.00349 -0.00335 1.03313 D12 -0.97698 -0.00014 -0.00592 -0.00120 -0.00712 -0.98410 D13 -3.10954 -0.00005 -0.00594 -0.00167 -0.00761 -3.11715 D14 3.14138 0.00002 -0.00706 0.00381 -0.00325 3.13812 D15 1.12792 -0.00019 -0.00614 -0.00089 -0.00703 1.12089 D16 -1.00465 -0.00011 -0.00616 -0.00136 -0.00752 -1.01216 D17 -1.08663 0.00017 -0.00784 0.00750 -0.00035 -1.08698 D18 -3.10009 -0.00004 -0.00692 0.00280 -0.00412 -3.10421 D19 1.05053 0.00004 -0.00695 0.00234 -0.00461 1.04592 D20 -3.13800 0.00020 0.00762 0.00159 0.00921 -3.12879 D21 0.01969 -0.00028 0.00376 -0.01369 -0.00994 0.00975 D22 -1.00357 0.00010 0.00811 -0.00244 0.00568 -0.99789 D23 2.15412 -0.00039 0.00425 -0.01772 -0.01347 2.14065 D24 1.00688 0.00032 0.00789 0.00086 0.00875 1.01563 D25 -2.11862 -0.00017 0.00403 -0.01442 -0.01040 -2.12901 D26 -0.00077 -0.00025 -0.00186 0.00376 0.00189 0.00111 D27 3.12666 0.00063 0.00299 0.01493 0.01791 -3.13861 D28 -3.12560 -0.00076 -0.00589 -0.01217 -0.01805 3.13953 D29 0.00183 0.00012 -0.00104 -0.00100 -0.00202 -0.00020 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.039758 0.001800 NO RMS Displacement 0.012555 0.001200 NO Predicted change in Energy=-3.819341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.687882 -3.714663 -0.617043 2 1 0 5.273237 -4.145532 -1.408537 3 1 0 3.647866 -3.979180 -0.595539 4 6 0 5.217029 -2.905221 0.275952 5 1 0 4.598212 -2.494615 1.055917 6 6 0 6.671226 -2.500330 0.317407 7 1 0 6.746278 -1.417236 0.296582 8 1 0 7.185738 -2.886917 -0.554566 9 6 0 7.353495 -3.027010 1.598152 10 1 0 7.271186 -4.110407 1.613465 11 1 0 6.807709 -2.664877 2.466551 12 6 0 8.809897 -2.646883 1.754275 13 1 0 9.275694 -3.031482 2.645663 14 6 0 9.528368 -1.918396 0.925528 15 1 0 9.129824 -1.505503 0.019334 16 1 0 10.561279 -1.705275 1.125270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073343 1.824958 0.000000 4 C 1.316295 2.092614 2.091687 0.000000 5 H 2.072523 3.042157 2.415449 1.076976 0.000000 6 C 2.506283 2.764045 3.487287 1.510081 2.200640 7 H 3.217122 3.538486 4.118202 2.133806 2.520223 8 H 2.632176 2.443571 3.702871 2.136800 3.072922 9 C 3.533475 3.823446 4.410282 2.515459 2.858154 10 H 3.435876 3.622918 4.245629 2.731479 3.172764 11 H 3.886421 4.423036 4.592210 2.717858 2.626928 12 C 4.873840 4.975670 5.826080 3.893698 4.271906 13 H 5.670979 5.804938 6.563229 4.701514 4.969342 14 C 5.388544 5.339863 6.414108 4.470282 4.965427 15 H 5.001621 4.886904 6.045577 4.163535 4.752721 16 H 6.447487 6.351253 7.478443 5.542763 6.015483 6 7 8 9 10 6 C 0.000000 7 H 1.085891 0.000000 8 H 1.083748 1.754293 0.000000 9 C 1.543758 2.157353 2.163785 0.000000 10 H 2.152223 3.043498 2.490901 1.086626 0.000000 11 H 2.159750 2.503826 3.052762 1.087721 1.741299 12 C 2.580694 2.809880 2.833065 1.513268 2.128230 13 H 3.533575 3.810764 3.824955 2.189098 2.499513 14 C 2.978543 2.895991 2.935409 2.532099 3.220720 15 H 2.668938 2.401240 2.452985 2.821878 3.575096 16 H 4.051822 3.914579 3.951253 3.501497 4.104595 11 12 13 14 15 11 H 0.000000 12 C 2.125187 0.000000 13 H 2.501486 1.076780 0.000000 14 C 3.214650 1.316707 2.064382 0.000000 15 H 3.567245 2.101219 3.040969 1.072615 0.000000 16 H 4.099897 2.085572 2.392310 1.073416 1.819908 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 2.816199 -0.260233 -0.393501 2 1 0 2.661445 -0.956678 -1.197098 3 1 0 3.815420 0.112388 -0.271943 4 6 0 1.834441 0.113776 0.399532 5 1 0 2.028368 0.815553 1.193117 6 6 0 0.404192 -0.355913 0.280683 7 1 0 0.086092 -0.790107 1.223789 8 1 0 0.331092 -1.123328 -0.481052 9 6 0 -0.533552 0.817979 -0.074007 10 1 0 -0.206885 1.249127 -1.016428 11 1 0 -0.425025 1.598859 0.675383 12 6 0 -1.999641 0.459697 -0.184449 13 1 0 -2.639801 1.285559 -0.444455 14 6 0 -2.537610 -0.727947 -0.000583 15 1 0 -1.960074 -1.594040 0.257949 16 1 0 -3.594813 -0.881485 -0.105312 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5551536 1.5405087 1.4501570 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 215.3200945016 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) = -231.690967251 A.U. after 10 cycles Convg = 0.4627D-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 0.000254006 0.000148764 0.000268076 2 1 -0.000025828 0.000050058 -0.000049919 3 1 -0.000001973 -0.000039730 0.000001344 4 6 -0.000075009 -0.000102449 -0.000077620 5 1 0.000029111 0.000103810 -0.000045020 6 6 -0.000138883 0.000017440 0.000065940 7 1 -0.000087286 0.000033923 -0.000007076 8 1 0.000113977 -0.000023985 -0.000010081 9 6 0.000023837 -0.000230658 -0.000097794 10 1 0.000047036 0.000036741 0.000032691 11 1 -0.000025263 0.000031430 -0.000005588 12 6 0.000150058 0.000158405 -0.000338171 13 1 -0.000058397 0.000027501 0.000079175 14 6 -0.000169970 -0.000297735 0.000167718 15 1 -0.000009992 0.000013604 -0.000013733 16 1 -0.000025424 0.000072880 0.000030059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338171 RMS 0.000115742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000344786 RMS 0.000084327 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 5 6 7 Trust test= 9.51D-01 RLast= 5.58D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00233 0.00293 0.01276 0.01655 Eigenvalues --- 0.02680 0.02684 0.02751 0.03761 0.04119 Eigenvalues --- 0.04253 0.05229 0.05400 0.08844 0.09714 Eigenvalues --- 0.12813 0.12959 0.14424 0.15989 0.16001 Eigenvalues --- 0.16006 0.16053 0.16262 0.20846 0.21953 Eigenvalues --- 0.22077 0.26109 0.28139 0.28452 0.34102 Eigenvalues --- 0.36785 0.37201 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37250 0.37374 0.38818 Eigenvalues --- 0.54310 0.614911000.000001000.000001000.00000 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=-7.00792789D-06. Quartic linear search produced a step of -0.04538. Iteration 1 RMS(Cart)= 0.00740196 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00002 -0.00005 -0.00002 2.03067 R2 2.02832 0.00001 0.00002 -0.00001 0.00001 2.02833 R3 2.48744 -0.00034 -0.00010 -0.00050 -0.00060 2.48683 R4 2.03519 -0.00001 0.00003 -0.00006 -0.00004 2.03515 R5 2.85364 -0.00022 -0.00015 -0.00045 -0.00059 2.85305 R6 2.05204 0.00003 0.00006 -0.00001 0.00005 2.05208 R7 2.04799 0.00007 0.00004 0.00013 0.00017 2.04816 R8 2.91728 -0.00009 0.00007 -0.00053 -0.00045 2.91683 R9 2.05343 -0.00004 0.00002 -0.00003 -0.00001 2.05342 R10 2.05550 0.00002 0.00008 -0.00011 -0.00003 2.05546 R11 2.85966 -0.00012 -0.00016 -0.00001 -0.00016 2.85950 R12 2.03482 0.00003 0.00003 0.00001 0.00004 2.03486 R13 2.48822 -0.00034 -0.00010 -0.00048 -0.00058 2.48763 R14 2.02695 0.00002 0.00003 -0.00007 -0.00004 2.02691 R15 2.02846 0.00000 0.00001 -0.00003 -0.00002 2.02844 A1 2.03058 -0.00002 -0.00019 0.00029 0.00010 2.03068 A2 2.12619 0.00000 0.00009 -0.00015 -0.00006 2.12613 A3 2.12642 0.00002 0.00011 -0.00015 -0.00004 2.12638 A4 2.08839 0.00012 0.00000 0.00057 0.00056 2.08895 A5 2.17806 -0.00012 0.00017 -0.00074 -0.00057 2.17749 A6 2.01664 0.00000 -0.00016 0.00018 0.00002 2.01665 A7 1.91077 -0.00007 0.00003 -0.00080 -0.00076 1.91001 A8 1.91713 0.00012 0.00016 0.00027 0.00042 1.91755 A9 1.93574 -0.00008 -0.00003 -0.00016 -0.00019 1.93555 A10 1.88342 0.00000 -0.00006 0.00038 0.00033 1.88374 A11 1.90250 0.00011 -0.00004 0.00070 0.00065 1.90315 A12 1.91346 -0.00008 -0.00006 -0.00038 -0.00044 1.91302 A13 1.89480 0.00012 0.00002 0.00103 0.00104 1.89585 A14 1.90393 -0.00004 -0.00005 -0.00071 -0.00076 1.90317 A15 2.01002 -0.00011 0.00011 -0.00042 -0.00030 2.00972 A16 1.85738 -0.00001 -0.00013 0.00048 0.00035 1.85774 A17 1.89853 0.00000 0.00008 -0.00013 -0.00005 1.89848 A18 1.89327 0.00005 -0.00005 -0.00018 -0.00023 1.89304 A19 1.99546 -0.00005 -0.00010 -0.00030 -0.00040 1.99506 A20 2.21329 -0.00003 0.00011 0.00001 0.00012 2.21341 A21 2.07443 0.00007 -0.00001 0.00029 0.00028 2.07472 A22 2.14359 -0.00001 0.00010 -0.00021 -0.00011 2.14348 A23 2.11507 0.00002 0.00009 -0.00015 -0.00006 2.11501 A24 2.02453 -0.00001 -0.00019 0.00036 0.00017 2.02470 D1 -3.13944 -0.00007 0.00010 -0.00253 -0.00244 3.14131 D2 -0.01343 -0.00006 -0.00002 -0.00171 -0.00173 -0.01516 D3 0.00398 -0.00003 -0.00006 -0.00098 -0.00104 0.00294 D4 3.12999 -0.00002 -0.00018 -0.00016 -0.00034 3.12966 D5 2.17189 0.00002 -0.00061 0.01066 0.01005 2.18194 D6 0.10674 -0.00001 -0.00065 0.01051 0.00986 0.11660 D7 -2.01122 0.00006 -0.00066 0.01091 0.01025 -2.00097 D8 -0.98472 0.00003 -0.00072 0.01146 0.01074 -0.97398 D9 -3.04987 -0.00001 -0.00076 0.01131 0.01055 -3.03932 D10 1.11536 0.00007 -0.00077 0.01170 0.01094 1.12630 D11 1.03313 0.00004 0.00015 0.00187 0.00202 1.03515 D12 -0.98410 0.00001 0.00032 0.00112 0.00144 -0.98266 D13 -3.11715 0.00006 0.00035 0.00220 0.00254 -3.11461 D14 3.13812 -0.00002 0.00015 0.00123 0.00138 3.13950 D15 1.12089 -0.00005 0.00032 0.00048 0.00080 1.12169 D16 -1.01216 0.00000 0.00034 0.00156 0.00190 -1.01026 D17 -1.08698 0.00000 0.00002 0.00188 0.00190 -1.08508 D18 -3.10421 -0.00003 0.00019 0.00113 0.00132 -3.10289 D19 1.04592 0.00001 0.00021 0.00221 0.00242 1.04834 D20 -3.12879 -0.00011 -0.00042 -0.01757 -0.01799 3.13641 D21 0.00975 -0.00007 0.00045 -0.01657 -0.01612 -0.00637 D22 -0.99789 -0.00003 -0.00026 -0.01662 -0.01688 -1.01477 D23 2.14065 0.00001 0.00061 -0.01562 -0.01501 2.12564 D24 1.01563 -0.00002 -0.00040 -0.01622 -0.01661 0.99902 D25 -2.12901 0.00002 0.00047 -0.01522 -0.01475 -2.14376 D26 0.00111 -0.00002 -0.00009 -0.00092 -0.00101 0.00010 D27 -3.13861 -0.00009 -0.00081 -0.00205 -0.00287 -3.14148 D28 3.13953 0.00003 0.00082 0.00012 0.00094 3.14047 D29 -0.00020 -0.00005 0.00009 -0.00101 -0.00092 -0.00112 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.025907 0.001800 NO RMS Displacement 0.007402 0.001200 NO Predicted change in Energy=-3.593733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.690406 -3.715616 -0.614528 2 1 0 5.277814 -4.147262 -1.404059 3 1 0 3.650748 -3.981649 -0.594191 4 6 0 5.216354 -2.902486 0.276534 5 1 0 4.595597 -2.489110 1.053462 6 6 0 6.669774 -2.496094 0.319093 7 1 0 6.742615 -1.412721 0.304663 8 1 0 7.184457 -2.876803 -0.555474 9 6 0 7.353587 -3.029851 1.595789 10 1 0 7.274927 -4.113588 1.604380 11 1 0 6.806698 -2.674597 2.466312 12 6 0 8.808623 -2.645891 1.754418 13 1 0 9.270749 -3.020987 2.651772 14 6 0 9.529006 -1.923166 0.922782 15 1 0 9.133545 -1.519213 0.011248 16 1 0 10.560023 -1.704493 1.126212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073348 1.825009 0.000000 4 C 1.315976 2.092281 2.091381 0.000000 5 H 2.072558 3.042088 2.415610 1.076957 0.000000 6 C 2.505350 2.762818 3.486471 1.509766 2.200354 7 H 3.218664 3.541622 4.119098 2.132994 2.515750 8 H 2.631992 2.443246 3.702604 2.136896 3.072650 9 C 3.528216 3.815302 4.406013 2.514840 2.862346 10 H 3.429531 3.611136 4.240966 2.732703 3.181391 11 H 3.879947 4.414295 4.586402 2.715926 2.630498 12 C 4.869901 4.969578 5.822705 3.892863 4.273817 13 H 5.668401 5.801879 6.560759 4.700417 4.969360 14 C 5.384074 5.332301 6.410342 4.469416 4.967484 15 H 4.995725 4.876105 6.040795 4.162716 4.756036 16 H 6.444160 6.345954 7.475514 5.541836 6.016253 6 7 8 9 10 6 C 0.000000 7 H 1.085916 0.000000 8 H 1.083839 1.754594 0.000000 9 C 1.543519 2.157639 2.163323 0.000000 10 H 2.152779 3.044224 2.490540 1.086621 0.000000 11 H 2.158972 2.503830 3.052012 1.087705 1.741511 12 C 2.580169 2.809073 2.833168 1.513182 2.128114 13 H 3.532984 3.806167 3.828817 2.188765 2.504818 14 C 2.977902 2.899414 2.931139 2.531826 3.216115 15 H 2.668189 2.411220 2.441960 2.821534 3.566975 16 H 4.051187 3.915697 3.949282 3.501187 4.101736 11 12 13 14 15 11 H 0.000000 12 C 2.124928 0.000000 13 H 2.495181 1.076801 0.000000 14 C 3.218399 1.316398 2.064296 0.000000 15 H 3.574418 2.100862 3.040809 1.072596 0.000000 16 H 4.101757 2.085252 2.392220 1.073405 1.819977 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 2.812869 -0.259923 -0.395927 2 1 0 2.654959 -0.955811 -1.199376 3 1 0 3.812757 0.111866 -0.277297 4 6 0 1.834469 0.113227 0.401121 5 1 0 2.031344 0.812698 1.195990 6 6 0 0.403921 -0.355398 0.285714 7 1 0 0.085975 -0.782049 1.232335 8 1 0 0.329370 -1.128292 -0.470449 9 6 0 -0.531895 0.816984 -0.077908 10 1 0 -0.206562 1.239960 -1.024477 11 1 0 -0.420674 1.603486 0.665157 12 6 0 -1.998735 0.460344 -0.182349 13 1 0 -2.639709 1.288916 -0.431592 14 6 0 -2.536442 -0.727801 -0.003217 15 1 0 -1.957927 -1.596081 0.245524 16 1 0 -3.594647 -0.879294 -0.100423 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5410812 1.5421075 1.4520196 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 215.3695771487 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) = -231.690970017 A.U. after 9 cycles Convg = 0.6707D-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 -0.000056058 -0.000004683 -0.000021182 2 1 -0.000014202 -0.000025749 -0.000013206 3 1 -0.000003476 -0.000060878 -0.000024081 4 6 0.000011654 0.000061437 0.000030039 5 1 0.000031155 -0.000010608 0.000015652 6 6 -0.000053243 -0.000012246 -0.000105357 7 1 0.000110432 -0.000011784 0.000039243 8 1 -0.000012502 0.000014283 -0.000021427 9 6 0.000071301 -0.000042320 0.000031017 10 1 -0.000064291 0.000033396 -0.000012666 11 1 0.000026596 -0.000024078 0.000030837 12 6 -0.000084009 0.000077875 0.000096935 13 1 0.000007313 -0.000030175 0.000015657 14 6 0.000005814 0.000013128 0.000020085 15 1 0.000002289 0.000041827 -0.000027285 16 1 0.000021227 -0.000019427 -0.000054262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110432 RMS 0.000043292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125477 RMS 0.000039296 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 5 6 7 8 Trust test= 7.70D-01 RLast= 4.79D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00182 0.00206 0.00323 0.01323 0.01662 Eigenvalues --- 0.02663 0.02688 0.02877 0.03736 0.04125 Eigenvalues --- 0.04266 0.05299 0.05401 0.08957 0.09716 Eigenvalues --- 0.12830 0.13994 0.14650 0.15976 0.16000 Eigenvalues --- 0.16047 0.16054 0.16251 0.20703 0.21935 Eigenvalues --- 0.22197 0.26051 0.28122 0.28751 0.33973 Eigenvalues --- 0.36767 0.37193 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37244 0.37249 0.37357 0.38725 Eigenvalues --- 0.54364 0.623401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.22551907D-07. Quartic linear search produced a step of -0.18638. Iteration 1 RMS(Cart)= 0.00280578 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00001 0.00000 0.00003 0.00003 2.03070 R2 2.02833 0.00002 0.00000 0.00005 0.00004 2.02838 R3 2.48683 0.00013 0.00011 0.00000 0.00011 2.48695 R4 2.03515 -0.00001 0.00001 -0.00003 -0.00003 2.03513 R5 2.85305 0.00004 0.00011 -0.00009 0.00002 2.85307 R6 2.05208 0.00000 -0.00001 -0.00002 -0.00003 2.05205 R7 2.04816 0.00001 -0.00003 0.00007 0.00004 2.04820 R8 2.91683 0.00006 0.00008 0.00010 0.00018 2.91701 R9 2.05342 -0.00003 0.00000 -0.00009 -0.00009 2.05332 R10 2.05546 0.00000 0.00001 0.00002 0.00002 2.05549 R11 2.85950 -0.00002 0.00003 -0.00003 0.00000 2.85950 R12 2.03486 0.00003 -0.00001 0.00007 0.00006 2.03492 R13 2.48763 0.00007 0.00011 -0.00005 0.00006 2.48769 R14 2.02691 0.00004 0.00001 0.00006 0.00007 2.02698 R15 2.02844 0.00001 0.00000 0.00001 0.00001 2.02845 A1 2.03068 -0.00006 -0.00002 -0.00029 -0.00031 2.03037 A2 2.12613 0.00000 0.00001 0.00000 0.00001 2.12614 A3 2.12638 0.00005 0.00001 0.00029 0.00029 2.12667 A4 2.08895 0.00001 -0.00011 0.00024 0.00013 2.08908 A5 2.17749 0.00003 0.00011 -0.00007 0.00004 2.17753 A6 2.01665 -0.00004 0.00000 -0.00019 -0.00019 2.01646 A7 1.91001 0.00010 0.00014 0.00035 0.00050 1.91051 A8 1.91755 0.00000 -0.00008 0.00028 0.00021 1.91776 A9 1.93555 -0.00007 0.00003 -0.00032 -0.00028 1.93527 A10 1.88374 -0.00002 -0.00006 -0.00001 -0.00008 1.88367 A11 1.90315 -0.00007 -0.00012 -0.00036 -0.00048 1.90267 A12 1.91302 0.00005 0.00008 0.00006 0.00014 1.91316 A13 1.89585 -0.00006 -0.00019 -0.00011 -0.00030 1.89555 A14 1.90317 0.00006 0.00014 0.00007 0.00021 1.90338 A15 2.00972 -0.00003 0.00006 -0.00002 0.00004 2.00976 A16 1.85774 -0.00002 -0.00007 -0.00015 -0.00022 1.85752 A17 1.89848 0.00008 0.00001 0.00051 0.00052 1.89900 A18 1.89304 -0.00004 0.00004 -0.00032 -0.00027 1.89277 A19 1.99506 0.00001 0.00007 -0.00011 -0.00004 1.99502 A20 2.21341 -0.00004 -0.00002 -0.00001 -0.00003 2.21338 A21 2.07472 0.00003 -0.00005 0.00012 0.00007 2.07479 A22 2.14348 0.00001 0.00002 0.00006 0.00008 2.14356 A23 2.11501 0.00003 0.00001 0.00017 0.00018 2.11519 A24 2.02470 -0.00004 -0.00003 -0.00022 -0.00025 2.02444 D1 3.14131 0.00002 0.00045 0.00032 0.00078 -3.14110 D2 -0.01516 -0.00001 0.00032 -0.00134 -0.00102 -0.01617 D3 0.00294 -0.00001 0.00019 -0.00029 -0.00009 0.00285 D4 3.12966 -0.00004 0.00006 -0.00195 -0.00189 3.12777 D5 2.18194 0.00005 -0.00187 0.00497 0.00310 2.18503 D6 0.11660 0.00001 -0.00184 0.00460 0.00277 0.11936 D7 -2.00097 -0.00001 -0.00191 0.00455 0.00264 -1.99833 D8 -0.97398 0.00002 -0.00200 0.00337 0.00137 -0.97261 D9 -3.03932 -0.00002 -0.00197 0.00301 0.00104 -3.03828 D10 1.12630 -0.00004 -0.00204 0.00296 0.00092 1.12722 D11 1.03515 -0.00002 -0.00038 0.00263 0.00226 1.03741 D12 -0.98266 -0.00001 -0.00027 0.00283 0.00257 -0.98009 D13 -3.11461 0.00001 -0.00047 0.00321 0.00274 -3.11187 D14 3.13950 0.00001 -0.00026 0.00264 0.00239 -3.14130 D15 1.12169 0.00003 -0.00015 0.00284 0.00270 1.12438 D16 -1.01026 0.00005 -0.00035 0.00322 0.00286 -1.00740 D17 -1.08508 -0.00002 -0.00035 0.00245 0.00209 -1.08298 D18 -3.10289 0.00000 -0.00025 0.00265 0.00240 -3.10049 D19 1.04834 0.00002 -0.00045 0.00302 0.00257 1.05091 D20 3.13641 0.00005 0.00335 -0.00033 0.00303 3.13943 D21 -0.00637 0.00002 0.00300 -0.00127 0.00173 -0.00464 D22 -1.01477 0.00001 0.00315 -0.00008 0.00306 -1.01171 D23 2.12564 -0.00001 0.00280 -0.00103 0.00177 2.12741 D24 0.99902 0.00001 0.00310 -0.00016 0.00294 1.00195 D25 -2.14376 -0.00001 0.00275 -0.00111 0.00164 -2.14212 D26 0.00010 0.00003 0.00019 0.00091 0.00109 0.00120 D27 -3.14148 0.00005 0.00053 0.00114 0.00167 -3.13981 D28 3.14047 0.00000 -0.00017 -0.00008 -0.00025 3.14021 D29 -0.00112 0.00003 0.00017 0.00015 0.00032 -0.00079 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008881 0.001800 NO RMS Displacement 0.002806 0.001200 NO Predicted change in Energy=-5.645460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.689485 -3.716068 -0.612980 2 1 0 5.276226 -4.150602 -1.401444 3 1 0 3.649757 -3.981820 -0.591344 4 6 0 5.216526 -2.900829 0.275595 5 1 0 4.596687 -2.485084 1.051972 6 6 0 6.670611 -2.496691 0.317336 7 1 0 6.745674 -1.413490 0.302533 8 1 0 7.184559 -2.878689 -0.557127 9 6 0 7.353697 -3.030763 1.594407 10 1 0 7.275045 -4.114457 1.602332 11 1 0 6.806128 -2.676222 2.464806 12 6 0 8.808393 -2.646114 1.754502 13 1 0 9.270727 -3.023928 2.650647 14 6 0 9.528599 -1.921031 0.924713 15 1 0 9.132999 -1.514513 0.014340 16 1 0 10.559809 -1.703225 1.128125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074598 0.000000 3 H 1.073371 1.824869 0.000000 4 C 1.316036 2.092356 2.091623 0.000000 5 H 2.072679 3.042199 2.416067 1.076943 0.000000 6 C 2.505440 2.762958 3.486669 1.509780 2.200225 7 H 3.219929 3.543246 4.120684 2.133354 2.515576 8 H 2.632436 2.443843 3.703092 2.137070 3.072655 9 C 3.527071 3.813798 4.404678 2.514688 2.862361 10 H 3.428038 3.608221 4.239401 2.733245 3.182979 11 H 3.877399 4.411609 4.583374 2.714762 2.629499 12 C 4.869823 4.969878 5.822252 3.892757 4.272932 13 H 5.667283 5.800421 6.559220 4.700274 4.969182 14 C 5.385506 5.335229 6.411400 4.469377 4.965693 15 H 4.998519 4.881404 6.043210 4.162798 4.753611 16 H 6.445440 6.348593 7.476456 5.541818 6.014644 6 7 8 9 10 6 C 0.000000 7 H 1.085900 0.000000 8 H 1.083858 1.754549 0.000000 9 C 1.543616 2.157360 2.163523 0.000000 10 H 2.152608 3.043835 2.489693 1.086573 0.000000 11 H 2.159219 2.504710 3.052259 1.087716 1.741340 12 C 2.580287 2.807558 2.834528 1.513183 2.128459 13 H 3.533118 3.805659 3.829230 2.188765 2.504189 14 C 2.977983 2.896442 2.933851 2.531835 3.216952 15 H 2.668302 2.406778 2.446215 2.821621 3.568391 16 H 4.051275 3.913205 3.951469 3.501276 4.102266 11 12 13 14 15 11 H 0.000000 12 C 2.124736 0.000000 13 H 2.495933 1.076835 0.000000 14 C 3.217770 1.316431 2.064395 0.000000 15 H 3.573330 2.100965 3.040957 1.072631 0.000000 16 H 4.101654 2.085389 2.392502 1.073411 1.819868 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 2.813304 -0.256938 -0.396129 2 1 0 2.656398 -0.947867 -1.204064 3 1 0 3.812751 0.115427 -0.275408 4 6 0 1.834161 0.110289 0.402854 5 1 0 2.029750 0.805420 1.201819 6 6 0 0.403804 -0.357871 0.283102 7 1 0 0.083800 -0.788555 1.227182 8 1 0 0.330257 -1.127411 -0.476601 9 6 0 -0.531234 0.816467 -0.076598 10 1 0 -0.205476 1.242044 -1.021800 11 1 0 -0.419246 1.600725 0.668737 12 6 0 -1.998448 0.461467 -0.181388 13 1 0 -2.638426 1.290815 -0.430752 14 6 0 -2.537333 -0.726403 -0.003741 15 1 0 -1.959827 -1.595455 0.244798 16 1 0 -3.595499 -0.877210 -0.102508 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5515073 1.5418082 1.4520045 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 215.3679388946 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) = -231.690970512 A.U. after 9 cycles Convg = 0.3974D-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 -0.000013879 -0.000014110 0.000015463 2 1 -0.000002678 -0.000001455 -0.000009871 3 1 -0.000001562 0.000007097 -0.000019305 4 6 0.000019269 -0.000053610 0.000043211 5 1 0.000001240 0.000009487 -0.000008832 6 6 -0.000018011 0.000064684 -0.000068586 7 1 0.000027929 -0.000002176 0.000003314 8 1 -0.000001871 0.000007795 0.000006505 9 6 0.000013915 0.000026061 0.000048385 10 1 0.000006079 0.000004761 0.000002765 11 1 -0.000013881 -0.000006951 0.000004970 12 6 -0.000009466 -0.000066405 -0.000009377 13 1 -0.000003104 0.000006754 0.000005551 14 6 -0.000000675 -0.000005878 -0.000002373 15 1 -0.000002002 0.000007425 -0.000011766 16 1 -0.000001302 0.000016522 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068586 RMS 0.000022955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051111 RMS 0.000013877 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 5 6 7 8 9 Trust test= 8.78D-01 RLast= 1.15D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00187 0.00200 0.00340 0.01441 0.01699 Eigenvalues --- 0.02649 0.02742 0.03122 0.03837 0.04223 Eigenvalues --- 0.04334 0.05289 0.05399 0.08664 0.09717 Eigenvalues --- 0.12796 0.13870 0.14416 0.15909 0.15997 Eigenvalues --- 0.16002 0.16053 0.16258 0.20597 0.21571 Eigenvalues --- 0.22041 0.25917 0.28068 0.28607 0.33800 Eigenvalues --- 0.36779 0.37143 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37244 0.37286 0.37339 0.38420 Eigenvalues --- 0.54258 0.618111000.000001000.000001000.00000 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=-1.22157203D-07. Quartic linear search produced a step of -0.10884. Iteration 1 RMS(Cart)= 0.00053266 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00001 0.00000 0.00002 0.00002 2.03071 R2 2.02838 0.00000 0.00000 0.00001 0.00000 2.02838 R3 2.48695 0.00002 -0.00001 0.00006 0.00005 2.48699 R4 2.03513 0.00000 0.00000 -0.00002 -0.00001 2.03511 R5 2.85307 0.00001 0.00000 0.00004 0.00004 2.85311 R6 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05205 R7 2.04820 -0.00001 0.00000 -0.00001 -0.00002 2.04818 R8 2.91701 0.00003 -0.00002 0.00015 0.00013 2.91714 R9 2.05332 -0.00001 0.00001 -0.00004 -0.00003 2.05330 R10 2.05549 0.00001 0.00000 0.00002 0.00002 2.05551 R11 2.85950 -0.00003 0.00000 -0.00008 -0.00008 2.85942 R12 2.03492 0.00000 -0.00001 0.00002 0.00001 2.03493 R13 2.48769 0.00002 -0.00001 0.00004 0.00003 2.48772 R14 2.02698 0.00001 -0.00001 0.00005 0.00004 2.02702 R15 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A1 2.03037 -0.00001 0.00003 -0.00013 -0.00010 2.03028 A2 2.12614 0.00000 0.00000 0.00000 0.00000 2.12614 A3 2.12667 0.00001 -0.00003 0.00013 0.00009 2.12676 A4 2.08908 0.00000 -0.00001 0.00003 0.00001 2.08910 A5 2.17753 0.00001 0.00000 0.00005 0.00004 2.17757 A6 2.01646 -0.00001 0.00002 -0.00007 -0.00004 2.01641 A7 1.91051 0.00004 -0.00005 0.00043 0.00037 1.91088 A8 1.91776 0.00001 -0.00002 0.00003 0.00001 1.91777 A9 1.93527 -0.00005 0.00003 -0.00028 -0.00025 1.93502 A10 1.88367 -0.00001 0.00001 -0.00005 -0.00004 1.88363 A11 1.90267 0.00000 0.00005 -0.00014 -0.00009 1.90259 A12 1.91316 0.00002 -0.00001 0.00001 0.00000 1.91315 A13 1.89555 0.00001 0.00003 -0.00010 -0.00007 1.89548 A14 1.90338 0.00000 -0.00002 0.00012 0.00010 1.90348 A15 2.00976 -0.00002 0.00000 -0.00006 -0.00006 2.00970 A16 1.85752 -0.00001 0.00002 -0.00008 -0.00005 1.85746 A17 1.89900 0.00000 -0.00006 -0.00001 -0.00006 1.89894 A18 1.89277 0.00002 0.00003 0.00012 0.00015 1.89292 A19 1.99502 0.00001 0.00000 0.00005 0.00005 1.99507 A20 2.21338 -0.00003 0.00000 -0.00012 -0.00012 2.21326 A21 2.07479 0.00002 -0.00001 0.00007 0.00007 2.07485 A22 2.14356 0.00000 -0.00001 0.00001 0.00000 2.14356 A23 2.11519 0.00001 -0.00002 0.00008 0.00007 2.11525 A24 2.02444 -0.00001 0.00003 -0.00010 -0.00007 2.02437 D1 -3.14110 -0.00001 -0.00008 -0.00042 -0.00050 3.14159 D2 -0.01617 0.00000 0.00011 0.00007 0.00018 -0.01600 D3 0.00285 0.00001 0.00001 0.00002 0.00003 0.00288 D4 3.12777 0.00002 0.00021 0.00050 0.00071 3.12848 D5 2.18503 0.00000 -0.00034 0.00068 0.00035 2.18538 D6 0.11936 -0.00001 -0.00030 0.00047 0.00016 0.11953 D7 -1.99833 -0.00001 -0.00029 0.00061 0.00033 -1.99800 D8 -0.97261 0.00002 -0.00015 0.00115 0.00100 -0.97160 D9 -3.03828 0.00000 -0.00011 0.00093 0.00082 -3.03746 D10 1.12722 0.00001 -0.00010 0.00108 0.00098 1.12820 D11 1.03741 -0.00001 -0.00025 -0.00053 -0.00077 1.03664 D12 -0.98009 -0.00001 -0.00028 -0.00045 -0.00073 -0.98082 D13 -3.11187 -0.00002 -0.00030 -0.00066 -0.00095 -3.11283 D14 -3.14130 0.00001 -0.00026 -0.00026 -0.00052 3.14137 D15 1.12438 0.00001 -0.00029 -0.00018 -0.00047 1.12391 D16 -1.00740 0.00000 -0.00031 -0.00039 -0.00070 -1.00810 D17 -1.08298 0.00000 -0.00023 -0.00039 -0.00062 -1.08360 D18 -3.10049 0.00000 -0.00026 -0.00031 -0.00057 -3.10106 D19 1.05091 -0.00001 -0.00028 -0.00052 -0.00080 1.05011 D20 3.13943 0.00000 -0.00033 0.00081 0.00048 3.13991 D21 -0.00464 0.00001 -0.00019 0.00115 0.00096 -0.00368 D22 -1.01171 -0.00001 -0.00033 0.00063 0.00029 -1.01141 D23 2.12741 0.00000 -0.00019 0.00097 0.00078 2.12818 D24 1.00195 -0.00001 -0.00032 0.00059 0.00027 1.00223 D25 -2.14212 0.00000 -0.00018 0.00094 0.00076 -2.14136 D26 0.00120 -0.00001 -0.00012 -0.00010 -0.00022 0.00098 D27 -3.13981 -0.00002 -0.00018 -0.00028 -0.00047 -3.14027 D28 3.14021 0.00001 0.00003 0.00025 0.00028 3.14049 D29 -0.00079 -0.00001 -0.00004 0.00007 0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-6.858289D-08 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) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5436 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3318 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8189 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8492 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6957 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7634 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5346 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4639 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8795 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8829 -DE/DX = -0.0001 ! ! A10 A(7,6,8) 107.9261 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.015 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6158 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6068 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0556 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1506 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.428 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8046 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4475 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.306 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8174 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8765 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8168 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1912 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.992 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0285 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9266 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1632 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 125.1933 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.839 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4957 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -55.7262 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.0805 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.5848 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.4393 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.1551 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.2972 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0169 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.4224 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.7197 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.0505 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.6449 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 60.213 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.8763 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2657 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.9665 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 121.8915 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.4077 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.7343 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0687 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8977 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9209 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.689485 -3.716068 -0.612980 2 1 0 5.276226 -4.150602 -1.401444 3 1 0 3.649757 -3.981820 -0.591344 4 6 0 5.216526 -2.900829 0.275595 5 1 0 4.596687 -2.485084 1.051972 6 6 0 6.670611 -2.496691 0.317336 7 1 0 6.745674 -1.413490 0.302533 8 1 0 7.184559 -2.878689 -0.557127 9 6 0 7.353697 -3.030763 1.594407 10 1 0 7.275045 -4.114457 1.602332 11 1 0 6.806128 -2.676222 2.464806 12 6 0 8.808393 -2.646114 1.754502 13 1 0 9.270727 -3.023928 2.650647 14 6 0 9.528599 -1.921031 0.924713 15 1 0 9.132999 -1.514513 0.014340 16 1 0 10.559809 -1.703225 1.128125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074598 0.000000 3 H 1.073371 1.824869 0.000000 4 C 1.316036 2.092356 2.091623 0.000000 5 H 2.072679 3.042199 2.416067 1.076943 0.000000 6 C 2.505440 2.762958 3.486669 1.509780 2.200225 7 H 3.219929 3.543246 4.120684 2.133354 2.515576 8 H 2.632436 2.443843 3.703092 2.137070 3.072655 9 C 3.527071 3.813798 4.404678 2.514688 2.862361 10 H 3.428038 3.608221 4.239401 2.733245 3.182979 11 H 3.877399 4.411609 4.583374 2.714762 2.629499 12 C 4.869823 4.969878 5.822252 3.892757 4.272932 13 H 5.667283 5.800421 6.559220 4.700274 4.969182 14 C 5.385506 5.335229 6.411400 4.469377 4.965693 15 H 4.998519 4.881404 6.043210 4.162798 4.753611 16 H 6.445440 6.348593 7.476456 5.541818 6.014644 6 7 8 9 10 6 C 0.000000 7 H 1.085900 0.000000 8 H 1.083858 1.754549 0.000000 9 C 1.543616 2.157360 2.163523 0.000000 10 H 2.152608 3.043835 2.489693 1.086573 0.000000 11 H 2.159219 2.504710 3.052259 1.087716 1.741340 12 C 2.580287 2.807558 2.834528 1.513183 2.128459 13 H 3.533118 3.805659 3.829230 2.188765 2.504189 14 C 2.977983 2.896442 2.933851 2.531835 3.216952 15 H 2.668302 2.406778 2.446215 2.821621 3.568391 16 H 4.051275 3.913205 3.951469 3.501276 4.102266 11 12 13 14 15 11 H 0.000000 12 C 2.124736 0.000000 13 H 2.495933 1.076835 0.000000 14 C 3.217770 1.316431 2.064395 0.000000 15 H 3.573330 2.100965 3.040957 1.072631 0.000000 16 H 4.101654 2.085389 2.392502 1.073411 1.819868 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 2.813304 -0.256938 -0.396129 2 1 0 2.656398 -0.947867 -1.204064 3 1 0 3.812751 0.115427 -0.275408 4 6 0 1.834161 0.110289 0.402854 5 1 0 2.029750 0.805420 1.201819 6 6 0 0.403804 -0.357871 0.283102 7 1 0 0.083800 -0.788555 1.227182 8 1 0 0.330257 -1.127411 -0.476601 9 6 0 -0.531234 0.816467 -0.076598 10 1 0 -0.205476 1.242044 -1.021800 11 1 0 -0.419246 1.600725 0.668737 12 6 0 -1.998448 0.461467 -0.181388 13 1 0 -2.638426 1.290815 -0.430752 14 6 0 -2.537333 -0.726403 -0.003741 15 1 0 -1.959827 -1.595455 0.244798 16 1 0 -3.595499 -0.877210 -0.102508 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5515073 1.5418082 1.4520045 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16686 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10019 -1.05219 -0.97382 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65815 -0.64112 -0.60020 Alpha occ. eigenvalues -- -0.59727 -0.56296 -0.50649 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46503 -0.36352 -0.36030 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30168 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37021 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42087 0.51826 0.52918 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87163 0.89733 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99314 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07810 1.09916 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20395 1.29479 1.33209 1.33786 Alpha virt. eigenvalues -- 1.36370 1.39251 1.39778 1.40966 1.43593 Alpha virt. eigenvalues -- 1.44921 1.49754 1.62187 1.63105 1.67514 Alpha virt. eigenvalues -- 1.73415 1.76183 1.99736 2.08588 2.22870 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196021 0.399764 0.395947 0.545326 -0.041042 -0.080898 2 H 0.399764 0.468371 -0.021585 -0.054691 0.002308 -0.001942 3 H 0.395947 -0.021585 0.466398 -0.051240 -0.002104 0.002644 4 C 0.545326 -0.054691 -0.051240 5.262796 0.398018 0.281982 5 H -0.041042 0.002308 -0.002104 0.398018 0.459686 -0.040223 6 C -0.080898 -0.001942 0.002644 0.281982 -0.040223 5.442631 7 H 0.001046 0.000060 -0.000061 -0.046832 -0.000628 0.385758 8 H 0.001749 0.002216 0.000056 -0.048440 0.002179 0.391874 9 C 0.000867 0.000070 -0.000070 -0.087192 -0.000212 0.243044 10 H 0.000935 0.000070 -0.000011 0.000279 0.000201 -0.043914 11 H 0.000221 0.000004 0.000000 -0.000285 0.001524 -0.045001 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065713 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004993 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000926 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001046 0.001749 0.000867 0.000935 0.000221 -0.000027 2 H 0.000060 0.002216 0.000070 0.000070 0.000004 -0.000002 3 H -0.000061 0.000056 -0.000070 -0.000011 0.000000 0.000001 4 C -0.046832 -0.048440 -0.087192 0.000279 -0.000285 0.003910 5 H -0.000628 0.002179 -0.000212 0.000201 0.001524 -0.000039 6 C 0.385758 0.391874 0.243044 -0.043914 -0.045001 -0.065713 7 H 0.505958 -0.024284 -0.049093 0.003378 -0.001961 0.000398 8 H -0.024284 0.493002 -0.042663 -0.002022 0.003088 -0.000168 9 C -0.049093 -0.042663 5.454843 0.381417 0.384067 0.270224 10 H 0.003378 -0.002022 0.381417 0.503644 -0.027949 -0.046830 11 H -0.001961 0.003088 0.384067 -0.027949 0.515723 -0.049008 12 C 0.000398 -0.000168 0.270224 -0.046830 -0.049008 5.243207 13 H -0.000012 -0.000008 -0.041558 -0.000701 -0.000782 0.403695 14 C 0.000794 0.000925 -0.070834 0.000885 0.001091 0.546092 15 H 0.000508 0.000386 -0.002890 0.000057 0.000055 -0.051095 16 H -0.000017 -0.000016 0.002538 -0.000050 -0.000052 -0.051187 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004993 0.000926 0.000052 7 H -0.000012 0.000794 0.000508 -0.000017 8 H -0.000008 0.000925 0.000386 -0.000016 9 C -0.041558 -0.070834 -0.002890 0.002538 10 H -0.000701 0.000885 0.000057 -0.000050 11 H -0.000782 0.001091 0.000055 -0.000052 12 C 0.403695 0.546092 -0.051095 -0.051187 13 H 0.461680 -0.044320 0.002227 -0.002688 14 C -0.044320 5.208906 0.398956 0.397246 15 H 0.002227 0.398956 0.464356 -0.022199 16 H -0.002688 0.397246 -0.022199 0.465271 Mulliken atomic charges: 1 1 C -0.419908 2 H 0.205359 3 H 0.210026 4 C -0.203606 5 H 0.220331 6 C -0.468481 7 H 0.224988 8 H 0.222126 9 C -0.442556 10 H 0.230608 11 H 0.219267 12 C -0.203458 13 H 0.220252 14 C -0.434730 15 H 0.208681 16 H 0.211101 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004523 2 H 0.000000 3 H 0.000000 4 C 0.016725 5 H 0.000000 6 C -0.021367 7 H 0.000000 8 H 0.000000 9 C 0.007319 10 H 0.000000 11 H 0.000000 12 C 0.016794 13 H 0.000000 14 C -0.014948 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 851.0614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= 0.2911 Z= 0.0427 Tot= 0.2956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4142 YY= -38.1415 ZZ= -40.2047 XY= 0.2809 XZ= 0.0040 YZ= 0.8483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.7786 ZZ= -1.2846 XY= 0.2809 XZ= 0.0040 YZ= 0.8483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6012 YYY= 0.0922 ZZZ= 0.7268 XYY= -4.5088 XXY= 2.5104 XXZ= -3.7571 XZZ= 4.2721 YZZ= 0.6312 YYZ= -0.0373 XYZ= 5.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.1111 YYYY= -142.4245 ZZZZ= -81.5223 XXXY= 13.2947 XXXZ= -0.6483 YYYX= 0.3573 YYYZ= 1.4730 ZZZX= -1.0813 ZZZY= 1.8014 XXYY= -182.6301 XXZZ= -185.1445 YYZZ= -35.7174 XXYZ= 5.6881 YYXZ= -0.7687 ZZXY= -1.9115 N-N= 2.153679388946D+02 E-N=-9.689033913200D+02 KE= 2.312799359390D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti3_OPT1||0,1|C,4.6894846737,-3.7160675878,-0.61 29798592|H,5.276225552,-4.150601613,-1.4014443357|H,3.6497574471,-3.98 18197797,-0.5913443077|C,5.2165256272,-2.9008289447,0.2755946892|H,4.5 966865386,-2.4850841127,1.0519719917|C,6.6706112273,-2.4966913904,0.31 7335903|H,6.745674449,-1.4134903945,0.3025326996|H,7.1845590147,-2.878 6890753,-0.557126553|C,7.3536974837,-3.0307632885,1.5944074378|H,7.275 0454281,-4.1144565483,1.6023321028|H,6.8061280637,-2.6762222326,2.4648 064843|C,8.8083927034,-2.6461138825,1.7545015435|H,9.2707269483,-3.023 9281265,2.6506471016|C,9.5285986686,-1.9210314774,0.9247132201|H,9.132 9988837,-1.5145129911,0.0143396458|H,10.559809441,-1.7032245951,1.1281 250666||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6909705|RMSD=3.974e -009|RMSF=2.296e-005|Thermal=0.|Dipole=-0.0237571,-0.024445,0.1111924| PG=C01 [X(C6H10)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 12:05:06 2011.