Entering Link 1 = C:\G03W\l1.exe PID= 5100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2009 ****************************************** %chk=C:\Documents and Settings\af706\My Documents\Module 3\Cope\Gauche1\1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.2012 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 120. D2 60. D3 -60. D4 -180. D5 -90. D6 60. D7 -90. D8 90. D9 -180. D10 0. D11 90. D12 -180. D13 0. 6 tetrahedral angles replaced. 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.2012 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 30.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -180.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 180.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -1.734769 -1.257405 -0.156667 6 1 0 -0.221560 -2.131056 -0.156667 7 6 0 -0.725963 1.257405 -0.513333 8 1 0 -0.443164 1.694230 -1.448271 9 6 0 -0.725963 -1.257405 -2.053333 10 1 0 -1.528463 -0.794081 -2.588333 11 6 0 -1.722987 1.810663 0.219071 12 1 0 -2.227390 2.684314 -0.137596 13 1 0 -2.005785 1.373837 1.154009 14 6 0 0.174937 -1.777540 -2.653933 15 1 0 0.174937 -1.777540 -3.723933 16 1 0 0.977437 -2.240863 -2.118933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 3.067328 2.483995 3.109057 3.471114 9 C 2.514809 3.444314 2.732978 1.540000 2.148263 10 H 3.109057 4.043534 3.471114 2.272510 2.483995 11 C 2.509019 2.640315 3.327561 3.308098 3.091012 12 H 3.490808 3.691218 4.210284 4.234691 3.972428 13 H 2.691159 2.432624 3.641061 3.367701 2.952076 14 C 3.199002 4.130125 3.021989 2.379985 3.186512 15 H 4.130125 5.115862 3.897880 3.374924 4.079572 16 H 3.235233 4.018227 2.850971 2.539038 3.489089 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 4.043534 1.070000 0.000000 9 C 2.148263 2.948875 3.026256 0.000000 10 H 3.067328 3.026256 2.944369 1.070000 0.000000 11 C 4.234691 1.355200 2.105120 3.946000 3.834586 12 H 5.216465 2.105120 2.425200 4.632654 4.312058 13 H 4.145553 2.105120 3.052261 4.341477 4.351187 14 C 2.553140 3.821606 3.726776 1.201200 1.968011 15 H 3.606602 4.508931 4.196889 1.968011 2.271200 16 H 2.302204 4.209204 4.237081 1.968011 2.931390 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.973074 5.657850 5.402513 0.000000 15 H 5.659028 6.208150 6.203309 1.070000 0.000000 16 H 5.401242 6.201128 5.716452 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 0.501577 0.823903 0.557572 2 1 0 1.110862 1.697195 0.452527 3 1 0 0.009114 0.844720 1.507280 4 6 0 -0.551163 0.794274 -0.566021 5 1 0 -0.058700 0.773457 -1.515730 6 1 0 -1.165791 1.667795 -0.502035 7 6 0 1.386181 -0.433313 0.465480 8 1 0 1.109205 -1.322167 0.992854 9 6 0 -1.428078 -0.462613 -0.414835 10 1 0 -1.145597 -1.373552 -0.899905 11 6 0 2.515435 -0.413894 -0.283503 12 1 0 3.130063 -1.287415 -0.347490 13 1 0 2.792412 0.474959 -0.810878 14 6 0 -2.429189 -0.420348 0.247638 15 1 0 -3.038474 -1.293639 0.352683 16 1 0 -2.711670 0.490592 0.732709 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2242116 1.9228413 1.8060024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6757150977 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) = -231.660741201 A.U. after 12 cycles Convg = 0.8630D-08 -V/T = 1.9998 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 -- -11.17590 -11.16380 -11.16082 -11.15887 -11.14997 Alpha occ. eigenvalues -- -11.13564 -1.11401 -1.05902 -0.97738 -0.86159 Alpha occ. eigenvalues -- -0.76773 -0.73388 -0.67220 -0.63803 -0.61253 Alpha occ. eigenvalues -- -0.56264 -0.55633 -0.54682 -0.50344 -0.47183 Alpha occ. eigenvalues -- -0.45105 -0.39078 -0.34923 Alpha virt. eigenvalues -- 0.17811 0.22019 0.28019 0.29884 0.30621 Alpha virt. eigenvalues -- 0.31502 0.34768 0.35388 0.37116 0.37636 Alpha virt. eigenvalues -- 0.39168 0.39615 0.46228 0.49189 0.51696 Alpha virt. eigenvalues -- 0.57350 0.61195 0.83236 0.87227 0.93407 Alpha virt. eigenvalues -- 0.96784 0.98348 1.01349 1.02662 1.04395 Alpha virt. eigenvalues -- 1.07734 1.09372 1.09571 1.12209 1.17190 Alpha virt. eigenvalues -- 1.21897 1.23215 1.31337 1.32694 1.34001 Alpha virt. eigenvalues -- 1.35913 1.37852 1.39995 1.42989 1.45697 Alpha virt. eigenvalues -- 1.47039 1.49858 1.59141 1.64697 1.67516 Alpha virt. eigenvalues -- 1.76379 1.83666 2.01455 2.13547 2.37685 Alpha virt. eigenvalues -- 2.54090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453394 0.391069 0.385372 0.247432 -0.044485 -0.043252 2 H 0.391069 0.489653 -0.021857 -0.042585 -0.001123 -0.001133 3 H 0.385372 -0.021857 0.496730 -0.045079 0.003263 -0.000976 4 C 0.247432 -0.042585 -0.045079 5.446271 0.385222 0.391444 5 H -0.044485 -0.001123 0.003263 0.385222 0.495365 -0.021566 6 H -0.043252 -0.001133 -0.000976 0.391444 -0.021566 0.497055 7 C 0.278404 -0.043628 -0.042738 -0.099606 -0.001323 0.004428 8 H -0.030659 0.001650 -0.001180 0.000476 0.000090 -0.000024 9 C -0.102761 0.004455 -0.002470 0.305593 -0.043064 -0.047978 10 H 0.000072 -0.000010 0.000098 -0.025455 -0.001392 0.001590 11 C -0.090308 -0.000645 0.002718 0.000651 0.002705 -0.000036 12 H 0.002495 0.000047 -0.000054 -0.000053 -0.000018 0.000001 13 H -0.001972 0.001573 0.000056 0.000207 0.000350 -0.000005 14 C 0.002216 -0.000109 0.003082 -0.120832 0.003969 0.001244 15 H -0.000092 0.000002 -0.000028 0.003836 -0.000086 0.000030 16 H 0.000582 -0.000017 0.000565 -0.006726 0.000172 0.002191 7 8 9 10 11 12 1 C 0.278404 -0.030659 -0.102761 0.000072 -0.090308 0.002495 2 H -0.043628 0.001650 0.004455 -0.000010 -0.000645 0.000047 3 H -0.042738 -0.001180 -0.002470 0.000098 0.002718 -0.000054 4 C -0.099606 0.000476 0.305593 -0.025455 0.000651 -0.000053 5 H -0.001323 0.000090 -0.043064 -0.001392 0.002705 -0.000018 6 H 0.004428 -0.000024 -0.047978 0.001590 -0.000036 0.000001 7 C 5.310974 0.399534 -0.003783 0.001725 0.525098 -0.050386 8 H 0.399534 0.439067 0.001451 0.000031 -0.039735 -0.001262 9 C -0.003783 0.001451 5.366761 0.411927 0.000142 -0.000001 10 H 0.001725 0.000031 0.411927 0.439830 0.000197 -0.000001 11 C 0.525098 -0.039735 0.000142 0.000197 5.226531 0.394406 12 H -0.050386 -0.001262 -0.000001 -0.000001 0.394406 0.463827 13 H -0.054159 0.001951 -0.000001 -0.000001 0.400120 -0.019015 14 C 0.000319 0.000143 0.472657 -0.054203 0.000006 0.000000 15 H -0.000002 0.000000 -0.066328 -0.004059 0.000000 0.000000 16 H 0.000002 -0.000001 -0.073231 0.003166 0.000000 0.000000 13 14 15 16 1 C -0.001972 0.002216 -0.000092 0.000582 2 H 0.001573 -0.000109 0.000002 -0.000017 3 H 0.000056 0.003082 -0.000028 0.000565 4 C 0.000207 -0.120832 0.003836 -0.006726 5 H 0.000350 0.003969 -0.000086 0.000172 6 H -0.000005 0.001244 0.000030 0.002191 7 C -0.054159 0.000319 -0.000002 0.000002 8 H 0.001951 0.000143 0.000000 -0.000001 9 C -0.000001 0.472657 -0.066328 -0.073231 10 H -0.000001 -0.054203 -0.004059 0.003166 11 C 0.400120 0.000006 0.000000 0.000000 12 H -0.019015 0.000000 0.000000 0.000000 13 H 0.465095 0.000000 0.000000 0.000000 14 C 0.000000 5.266923 0.410692 0.419420 15 H 0.000000 0.410692 0.465171 -0.016136 16 H 0.000000 0.419420 -0.016136 0.467947 Mulliken atomic charges: 1 1 C -0.447507 2 H 0.222660 3 H 0.222498 4 C -0.440796 5 H 0.221922 6 H 0.216988 7 C -0.224857 8 H 0.228469 9 C -0.223369 10 H 0.226486 11 C -0.421850 12 H 0.210015 13 H 0.205800 14 C -0.405527 15 H 0.207001 16 H 0.202066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002349 2 H 0.000000 3 H 0.000000 4 C -0.001886 5 H 0.000000 6 H 0.000000 7 C 0.003611 8 H 0.000000 9 C 0.003117 10 H 0.000000 11 C -0.006035 12 H 0.000000 13 H 0.000000 14 C 0.003541 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.9191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0782 Y= 0.0858 Z= 0.0102 Tot= 0.1165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1084 YY= -36.5144 ZZ= -40.0791 XY= -0.0301 XZ= -2.2503 YZ= -0.1844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2078 YY= 2.3863 ZZ= -1.1785 XY= -0.0301 XZ= -2.2503 YZ= -0.1844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3156 YYY= -1.8802 ZZZ= 0.0049 XYY= -0.4509 XXY= -2.3935 XXZ= -1.3682 XZZ= -0.5002 YZZ= 0.5099 YYZ= 0.1193 XYZ= -2.2606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.6071 YYYY= -156.8110 ZZZZ= -112.5906 XXXY= -1.6370 XXXZ= -30.0710 YYYX= 0.8158 YYYZ= -0.3145 ZZZX= -3.4097 ZZZY= -0.3762 XXYY= -134.9090 XXZZ= -151.6333 YYZZ= -45.9363 XXYZ= -0.5231 YYXZ= -0.0893 ZZXY= 0.2976 N-N= 2.216757150977D+02 E-N=-9.819635540995D+02 KE= 2.317176379926D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016897143 0.014302287 -0.015331371 2 1 0.001587802 0.001853577 0.009830481 3 1 0.009838953 -0.001641306 -0.001616844 4 6 -0.004217075 0.013626345 -0.020505833 5 1 -0.008020298 -0.000478411 0.006444194 6 1 0.003115078 -0.009706524 0.002251335 7 6 -0.029976596 0.009740838 0.044250500 8 1 0.002395831 -0.002117921 -0.002674975 9 6 -0.150741691 0.079804082 0.121179827 10 1 -0.007090449 0.004989262 0.006764608 11 6 0.038830853 -0.017087850 -0.034381592 12 1 -0.004773409 0.001100222 0.003236376 13 1 -0.003218939 0.003006883 0.003211040 14 6 0.150007963 -0.086262648 -0.110392065 15 1 0.010906786 -0.005118097 -0.004405889 16 1 0.008252334 -0.006010740 -0.007859793 ------------------------------------------------------------------- Cartesian Forces: Max 0.150741691 RMS 0.044286417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.230375936 RMS 0.029047570 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 0.02029 Eigenvalues --- 0.02681 0.02681 0.04356 0.04356 0.04718 Eigenvalues --- 0.04718 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 1.042221000.000001000.000001000.00000 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=-6.02575157D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07823460 RMS(Int)= 0.00191732 Iteration 2 RMS(Cart)= 0.00286465 RMS(Int)= 0.00009101 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00009093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00983 0.00000 0.02273 0.02273 2.04473 R2 2.02201 0.00982 0.00000 0.02269 0.02269 2.04470 R3 2.91018 0.00861 0.00000 0.02492 0.02492 2.93510 R4 2.91018 -0.01046 0.00000 -0.03027 -0.03027 2.87991 R5 2.02201 0.00971 0.00000 0.02245 0.02245 2.04445 R6 2.02201 0.01014 0.00000 0.02345 0.02345 2.04546 R7 2.91018 -0.00529 0.00000 -0.01530 -0.01530 2.89487 R8 2.02201 0.00211 0.00000 0.00487 0.00487 2.02688 R9 2.56096 -0.04308 0.00000 -0.07186 -0.07186 2.48910 R10 2.02201 0.00410 0.00000 0.00947 0.00947 2.03148 R11 2.26994 0.23038 0.00000 0.20896 0.20896 2.47890 R12 2.02201 0.00207 0.00000 0.00478 0.00478 2.02679 R13 2.02201 0.00243 0.00000 0.00562 0.00562 2.02762 R14 2.02201 0.00441 0.00000 0.01019 0.01019 2.03219 R15 2.02201 0.00486 0.00000 0.01124 0.01124 2.03325 A1 1.91063 0.00002 0.00000 -0.00923 -0.00927 1.90136 A2 1.91063 0.00041 0.00000 0.00742 0.00745 1.91808 A3 1.91063 -0.00400 0.00000 -0.01590 -0.01611 1.89452 A4 1.91063 -0.00387 0.00000 -0.01623 -0.01630 1.89434 A5 1.91063 -0.00048 0.00000 0.00284 0.00291 1.91354 A6 1.91063 0.00792 0.00000 0.03109 0.03103 1.94166 A7 1.91063 -0.00439 0.00000 -0.01863 -0.01880 1.89183 A8 1.91063 0.00056 0.00000 0.00684 0.00690 1.91753 A9 1.91063 0.00768 0.00000 0.03022 0.03017 1.94080 A10 1.91063 0.00002 0.00000 -0.00916 -0.00918 1.90146 A11 1.91063 0.00055 0.00000 0.00968 0.00977 1.92040 A12 1.91063 -0.00441 0.00000 -0.01895 -0.01909 1.89154 A13 2.09440 -0.00990 0.00000 -0.03876 -0.03877 2.05562 A14 2.09440 0.01275 0.00000 0.04550 0.04549 2.13988 A15 2.09440 -0.00285 0.00000 -0.00674 -0.00676 2.08764 A16 2.09440 -0.02016 0.00000 -0.08194 -0.08195 2.01245 A17 2.09440 0.01975 0.00000 0.07046 0.07045 2.16484 A18 2.09440 0.00041 0.00000 0.01148 0.01147 2.10586 A19 2.09440 0.00407 0.00000 0.01849 0.01849 2.11289 A20 2.09440 0.00277 0.00000 0.01257 0.01257 2.10697 A21 2.09440 -0.00684 0.00000 -0.03107 -0.03107 2.06333 A22 2.09440 0.00817 0.00000 0.03711 0.03711 2.13150 A23 2.09440 0.00793 0.00000 0.03599 0.03599 2.13038 A24 2.09440 -0.01610 0.00000 -0.07310 -0.07310 2.02130 D1 1.04720 -0.00074 0.00000 -0.00283 -0.00269 1.04451 D2 -1.04720 0.00159 0.00000 0.01560 0.01574 -1.03146 D3 3.14159 0.00195 0.00000 0.01612 0.01607 -3.12552 D4 3.14159 -0.00283 0.00000 -0.01953 -0.01941 3.12218 D5 1.04720 -0.00050 0.00000 -0.00109 -0.00099 1.04621 D6 -1.04720 -0.00015 0.00000 -0.00057 -0.00065 -1.04785 D7 -1.04720 -0.00094 0.00000 -0.00695 -0.00700 -1.05420 D8 3.14159 0.00139 0.00000 0.01149 0.01143 -3.13017 D9 1.04720 0.00175 0.00000 0.01201 0.01176 1.05896 D10 2.61799 -0.00097 0.00000 0.00103 0.00108 2.61908 D11 -0.52360 -0.00169 0.00000 -0.00883 -0.00871 -0.53231 D12 0.52360 0.00174 0.00000 0.02033 0.02034 0.54394 D13 -2.61799 0.00103 0.00000 0.01046 0.01055 -2.60745 D14 -1.57080 0.00193 0.00000 0.01943 0.01926 -1.55154 D15 1.57080 0.00122 0.00000 0.00956 0.00946 1.58026 D16 -1.57080 0.00183 0.00000 0.01643 0.01615 -1.55464 D17 1.57080 0.00111 0.00000 0.00745 0.00735 1.57815 D18 0.52360 0.00149 0.00000 0.01805 0.01807 0.54167 D19 -2.61799 0.00077 0.00000 0.00907 0.00927 -2.60872 D20 2.61799 -0.00085 0.00000 0.00116 0.00114 2.61913 D21 -0.52360 -0.00158 0.00000 -0.00783 -0.00766 -0.53126 D22 3.14159 0.00125 0.00000 0.01520 0.01525 -3.12634 D23 0.00000 0.00132 0.00000 0.01603 0.01608 0.01608 D24 0.00000 0.00054 0.00000 0.00534 0.00529 0.00529 D25 3.14159 0.00061 0.00000 0.00617 0.00612 -3.13548 D26 3.14159 0.00126 0.00000 0.01281 0.01294 -3.12865 D27 0.00000 0.00131 0.00000 0.01329 0.01342 0.01342 D28 0.00000 0.00053 0.00000 0.00383 0.00370 0.00370 D29 3.14159 0.00058 0.00000 0.00430 0.00417 -3.13742 Item Value Threshold Converged? Maximum Force 0.230376 0.000450 NO RMS Force 0.029048 0.000300 NO Maximum Displacement 0.342251 0.001800 NO RMS Displacement 0.080009 0.001200 NO Predicted change in Energy=-3.270287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035641 0.025687 0.029963 2 1 0 -0.038759 0.022510 1.111981 3 1 0 0.988785 0.030693 -0.318269 4 6 0 -0.732589 -1.255357 -0.504431 5 1 0 -1.750691 -1.267948 -0.138684 6 1 0 -0.217045 -2.134205 -0.139119 7 6 0 -0.746980 1.283894 -0.453180 8 1 0 -0.437061 1.704964 -1.389700 9 6 0 -0.724696 -1.292458 -2.035863 10 1 0 -1.565441 -0.820455 -2.511266 11 6 0 -1.720762 1.853978 0.226304 12 1 0 -2.213796 2.731579 -0.143912 13 1 0 -2.041205 1.451018 1.167690 14 6 0 0.226847 -1.842317 -2.752091 15 1 0 0.206938 -1.840544 -3.827296 16 1 0 1.076206 -2.323884 -2.300045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082026 0.000000 3 H 1.082008 1.761116 0.000000 4 C 1.553186 2.174197 2.156782 0.000000 5 H 2.154838 2.481966 3.037012 1.081878 0.000000 6 H 2.174082 2.499692 2.484533 1.082410 1.761383 7 C 1.523981 2.131290 2.145133 2.539810 2.760116 8 H 2.235298 3.041004 2.446259 3.103956 3.482653 9 C 2.545573 3.479737 2.763489 1.531902 2.156978 10 H 3.084492 4.021103 3.472429 2.215890 2.421510 11 C 2.494160 2.639666 3.310978 3.343416 3.143332 12 H 3.477994 3.694199 4.193055 4.268444 4.026253 13 H 2.710770 2.460391 3.661453 3.439903 3.030477 14 C 3.361275 4.298741 3.164207 2.513367 3.327229 15 H 4.291866 5.284675 4.052910 3.502368 4.214977 16 H 3.490791 4.288430 3.078816 2.763642 3.711849 6 7 8 9 10 6 H 0.000000 7 C 3.473164 0.000000 8 H 4.043709 1.072576 0.000000 9 C 2.136325 3.023735 3.079740 0.000000 10 H 3.028397 3.055141 2.984777 1.075011 0.000000 11 C 4.277886 1.317173 2.069194 4.001201 3.830275 12 H 5.259553 2.083983 2.400566 4.689326 4.317601 13 H 4.229555 2.080905 3.029523 4.418440 4.349788 14 C 2.666433 4.000816 3.857471 1.311778 2.077136 15 H 3.724063 4.696460 4.350544 2.092265 2.431840 16 H 2.525485 4.444207 4.398900 2.092099 3.046837 11 12 13 14 15 11 C 0.000000 12 H 1.072532 0.000000 13 H 1.072971 1.841174 0.000000 14 C 5.130947 5.803435 5.599535 0.000000 15 H 5.813535 6.350715 6.390494 1.075390 0.000000 16 H 5.626722 6.405523 5.999443 1.075948 1.822564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551225 0.802429 0.559854 2 1 0 1.172467 1.684518 0.477655 3 1 0 0.060142 0.807337 1.523988 4 6 0 -0.536730 0.816932 -0.548537 5 1 0 -0.043191 0.831923 -1.511167 6 1 0 -1.147477 1.705441 -0.452871 7 6 0 1.440858 -0.429545 0.444477 8 1 0 1.135088 -1.317273 0.962997 9 6 0 -1.448851 -0.409507 -0.445556 10 1 0 -1.119451 -1.274353 -0.992535 11 6 0 2.548307 -0.441068 -0.268522 12 1 0 3.148806 -1.326544 -0.343742 13 1 0 2.873766 0.438475 -0.789817 14 6 0 -2.555573 -0.444462 0.257797 15 1 0 -3.167350 -1.326835 0.317885 16 1 0 -2.908214 0.408643 0.810536 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2358647 1.8176536 1.7138373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1620054719 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) = -231.689362046 A.U. after 12 cycles Convg = 0.3644D-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 -0.004188698 0.005709371 -0.006310257 2 1 0.001041633 -0.002218642 0.001404866 3 1 0.001496549 -0.000416445 0.001295185 4 6 0.004206451 0.000702380 -0.011341014 5 1 -0.000790755 -0.001443376 -0.000074556 6 1 0.000362500 -0.000231148 0.003149231 7 6 0.000178608 -0.003319299 0.006263426 8 1 0.001244168 -0.001768523 -0.002192448 9 6 -0.007028040 0.002487885 0.012877389 10 1 0.001207055 0.000680167 -0.001682565 11 6 0.003735488 -0.000542774 -0.004342011 12 1 -0.002293325 0.000244850 0.002372534 13 1 -0.002475184 0.002384569 0.001703453 14 6 0.004476821 -0.002671177 -0.004774923 15 1 -0.000296837 0.000587311 0.001319617 16 1 -0.000876434 -0.000185150 0.000332072 ------------------------------------------------------------------- Cartesian Forces: Max 0.012877389 RMS 0.003706435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008103860 RMS 0.001860107 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= 8.75D-01 RLast= 2.92D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01236 0.02138 Eigenvalues --- 0.02681 0.02682 0.04151 0.04159 0.04718 Eigenvalues --- 0.04719 0.05361 0.05372 0.08938 0.08958 Eigenvalues --- 0.12580 0.12643 0.15886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16485 0.21868 0.22000 Eigenvalues --- 0.22001 0.22442 0.28276 0.28519 0.28616 Eigenvalues --- 0.37156 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37337 Eigenvalues --- 0.54573 1.053341000.000001000.000001000.00000 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=-2.48368439D-03. Quartic linear search produced a step of 0.03782. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.08114264 RMS(Int)= 0.00279449 Iteration 2 RMS(Cart)= 0.00383924 RMS(Int)= 0.00004669 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00004658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04473 0.00141 0.00086 0.00303 0.00389 2.04863 R2 2.04470 0.00100 0.00086 0.00211 0.00297 2.04767 R3 2.93510 -0.00044 0.00094 -0.00135 -0.00041 2.93469 R4 2.87991 -0.00387 -0.00115 -0.01121 -0.01236 2.86755 R5 2.04445 0.00074 0.00085 0.00153 0.00238 2.04683 R6 2.04546 0.00142 0.00089 0.00306 0.00395 2.04941 R7 2.89487 -0.00810 -0.00058 -0.02364 -0.02422 2.87066 R8 2.02688 0.00158 0.00018 0.00352 0.00370 2.03058 R9 2.48910 0.00153 -0.00272 0.00296 0.00024 2.48934 R10 2.03148 0.00010 0.00036 0.00017 0.00053 2.03200 R11 2.47890 0.00505 0.00790 0.00176 0.00966 2.48857 R12 2.02679 0.00044 0.00018 0.00095 0.00113 2.02792 R13 2.02762 0.00134 0.00021 0.00297 0.00318 2.03081 R14 2.03219 -0.00131 0.00039 -0.00300 -0.00262 2.02958 R15 2.03325 -0.00047 0.00043 -0.00111 -0.00069 2.03256 A1 1.90136 -0.00065 -0.00035 -0.01244 -0.01288 1.88848 A2 1.91808 -0.00113 0.00028 -0.00753 -0.00733 1.91075 A3 1.89452 0.00133 -0.00061 0.01387 0.01326 1.90779 A4 1.89434 -0.00028 -0.00062 -0.00419 -0.00486 1.88948 A5 1.91354 0.00032 0.00011 0.00538 0.00550 1.91904 A6 1.94166 0.00038 0.00117 0.00449 0.00565 1.94732 A7 1.89183 0.00062 -0.00071 -0.00045 -0.00118 1.89066 A8 1.91753 -0.00135 0.00026 -0.00546 -0.00532 1.91222 A9 1.94080 0.00029 0.00114 0.00365 0.00475 1.94555 A10 1.90146 -0.00059 -0.00035 -0.01053 -0.01087 1.89059 A11 1.92040 -0.00097 0.00037 -0.00759 -0.00719 1.91321 A12 1.89154 0.00196 -0.00072 0.01990 0.01917 1.91072 A13 2.05562 -0.00482 -0.00147 -0.02171 -0.02325 2.03238 A14 2.13988 0.00487 0.00172 0.01837 0.02001 2.15990 A15 2.08764 -0.00005 -0.00026 0.00315 0.00281 2.09045 A16 2.01245 0.00208 -0.00310 0.01008 0.00694 2.01939 A17 2.16484 -0.00050 0.00266 -0.00188 0.00075 2.16559 A18 2.10586 -0.00158 0.00043 -0.00832 -0.00793 2.09793 A19 2.11289 0.00201 0.00070 0.01053 0.01122 2.12411 A20 2.10697 0.00260 0.00048 0.01352 0.01399 2.12095 A21 2.06333 -0.00461 -0.00118 -0.02405 -0.02523 2.03810 A22 2.13150 -0.00038 0.00140 -0.00176 -0.00036 2.13115 A23 2.13038 -0.00040 0.00136 -0.00184 -0.00048 2.12990 A24 2.02130 0.00078 -0.00276 0.00360 0.00083 2.02213 D1 1.04451 0.00084 -0.00010 0.02563 0.02551 1.07002 D2 -1.03146 0.00198 0.00060 0.04182 0.04236 -0.98911 D3 -3.12552 0.00022 0.00061 0.01820 0.01877 -3.10675 D4 3.12218 -0.00078 -0.00073 0.00362 0.00293 3.12511 D5 1.04621 0.00035 -0.00004 0.01980 0.01978 1.06599 D6 -1.04785 -0.00140 -0.00002 -0.00382 -0.00380 -1.05165 D7 -1.05420 -0.00033 -0.00026 0.01035 0.01010 -1.04410 D8 -3.13017 0.00081 0.00043 0.02653 0.02694 -3.10322 D9 1.05896 -0.00095 0.00044 0.00291 0.00336 1.06232 D10 2.61908 0.00098 0.00004 0.12662 0.12657 2.74565 D11 -0.53231 0.00063 -0.00033 0.10386 0.10358 -0.42873 D12 0.54394 0.00079 0.00077 0.13033 0.13104 0.67498 D13 -2.60745 0.00044 0.00040 0.10757 0.10805 -2.49940 D14 -1.55154 0.00069 0.00073 0.12917 0.12984 -1.42170 D15 1.58026 0.00034 0.00036 0.10641 0.10685 1.68711 D16 -1.55464 0.00070 0.00061 0.13219 0.13286 -1.42178 D17 1.57815 0.00028 0.00028 0.11627 0.11657 1.69472 D18 0.54167 0.00102 0.00068 0.12898 0.12970 0.67137 D19 -2.60872 0.00060 0.00035 0.11306 0.11341 -2.49532 D20 2.61913 0.00091 0.00004 0.12375 0.12376 2.74289 D21 -0.53126 0.00049 -0.00029 0.10783 0.10746 -0.42380 D22 -3.12634 0.00043 0.00058 0.01928 0.01995 -3.10638 D23 0.01608 0.00065 0.00061 0.02585 0.02656 0.04264 D24 0.00529 0.00004 0.00020 -0.00400 -0.00390 0.00139 D25 -3.13548 0.00026 0.00023 0.00256 0.00270 -3.13278 D26 -3.12865 0.00052 0.00049 0.01388 0.01433 -3.11432 D27 0.01342 0.00073 0.00051 0.01749 0.01797 0.03139 D28 0.00370 0.00009 0.00014 -0.00276 -0.00259 0.00111 D29 -3.13742 0.00030 0.00016 0.00086 0.00105 -3.13637 Item Value Threshold Converged? Maximum Force 0.008104 0.000450 NO RMS Force 0.001860 0.000300 NO Maximum Displacement 0.273138 0.001800 NO RMS Displacement 0.080491 0.001200 NO Predicted change in Energy=-1.340135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061942 0.039540 0.027468 2 1 0 -0.067735 0.005382 1.111001 3 1 0 0.968862 0.076847 -0.304493 4 6 0 -0.707644 -1.256030 -0.534922 5 1 0 -1.733280 -1.302884 -0.189872 6 1 0 -0.178870 -2.121522 -0.150911 7 6 0 -0.801509 1.279585 -0.439391 8 1 0 -0.560828 1.638325 -1.423262 9 6 0 -0.678921 -1.277647 -2.053582 10 1 0 -1.458180 -0.721100 -2.542724 11 6 0 -1.723342 1.893831 0.273496 12 1 0 -2.248788 2.750763 -0.102247 13 1 0 -1.980512 1.563940 1.263406 14 6 0 0.237840 -1.899679 -2.765503 15 1 0 0.241586 -1.873775 -3.839190 16 1 0 1.027374 -2.468422 -2.307195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084087 0.000000 3 H 1.083581 1.755923 0.000000 4 C 1.552969 2.170186 2.154143 0.000000 5 H 2.154695 2.485533 3.036177 1.083136 0.000000 6 H 2.171562 2.475580 2.484694 1.084501 1.757235 7 C 1.517442 2.136758 2.144526 2.539150 2.756738 8 H 2.215766 3.054854 2.455567 3.031171 3.398030 9 C 2.538979 3.469049 2.758470 1.519086 2.141431 10 H 3.022241 3.976282 3.396606 2.209236 2.439275 11 C 2.501834 2.647392 3.299010 3.406876 3.230138 12 H 3.485664 3.710267 4.188557 4.314710 4.087234 13 H 2.744495 2.472053 3.656305 3.578604 3.223635 14 C 3.413374 4.330118 3.240003 2.506734 3.297780 15 H 4.324806 5.303895 4.102187 3.492970 4.188500 16 H 3.595432 4.359247 3.239233 2.760640 3.669161 6 7 8 9 10 6 H 0.000000 7 C 3.469644 0.000000 8 H 3.987634 1.074535 0.000000 9 C 2.140638 3.026562 2.985656 0.000000 10 H 3.052635 2.976234 2.761399 1.075290 0.000000 11 C 4.323028 1.317300 2.072609 4.069936 3.852177 12 H 5.293967 2.091087 2.414913 4.743446 4.316806 13 H 4.339221 2.090556 3.039609 4.557540 4.469996 14 C 2.656869 4.074158 3.867422 1.316892 2.077297 15 H 3.720425 4.752932 4.337675 2.095494 2.428722 16 H 2.494979 4.569580 4.491002 2.096117 3.047390 11 12 13 14 15 11 C 0.000000 12 H 1.073131 0.000000 13 H 1.074656 1.829079 0.000000 14 C 5.241418 5.907864 5.757591 0.000000 15 H 5.913542 6.446166 6.541567 1.074006 0.000000 16 H 5.766771 6.544839 6.168996 1.075583 1.821559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564140 0.792832 0.535824 2 1 0 1.162942 1.690578 0.432226 3 1 0 0.100426 0.806405 1.515075 4 6 0 -0.560465 0.794048 -0.535145 5 1 0 -0.098027 0.797430 -1.514596 6 1 0 -1.155421 1.695337 -0.435913 7 6 0 1.459231 -0.425344 0.403574 8 1 0 1.097091 -1.335510 0.845249 9 6 0 -1.458852 -0.423373 -0.399462 10 1 0 -1.087197 -1.329104 -0.844179 11 6 0 2.608002 -0.422980 -0.241096 12 1 0 3.200200 -1.312275 -0.341427 13 1 0 3.000477 0.472818 -0.686512 14 6 0 -2.611534 -0.422541 0.237349 15 1 0 -3.210381 -1.308737 0.334960 16 1 0 -3.013244 0.467205 0.688857 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7155356 1.7673176 1.6595934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6683548756 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) = -231.690807326 A.U. after 12 cycles Convg = 0.8668D-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 -0.001193917 0.003438530 -0.001290726 2 1 -0.000172659 -0.001014469 0.000245183 3 1 0.000570840 0.000324520 0.000381680 4 6 0.000313237 -0.000337198 -0.005086511 5 1 -0.000524283 -0.000728527 0.000642059 6 1 0.000412124 0.000672085 0.000640088 7 6 -0.000458627 -0.002400697 0.002365721 8 1 0.000072978 -0.000497651 -0.000747268 9 6 0.000829230 -0.000605405 0.003828318 10 1 0.000691297 0.000230319 -0.000810152 11 6 0.002211375 -0.000151317 -0.001182716 12 1 -0.000370176 0.000275612 0.000695657 13 1 -0.000779782 0.000513991 0.000164054 14 6 -0.000420171 -0.000350886 -0.000667179 15 1 -0.000544410 0.000370176 0.000327332 16 1 -0.000637054 0.000260917 0.000494460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005086511 RMS 0.001323940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003172074 RMS 0.000726941 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= 1.08D+00 RLast= 4.26D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00204 0.00237 0.00237 0.01304 0.02146 Eigenvalues --- 0.02681 0.02731 0.04089 0.04266 0.04714 Eigenvalues --- 0.04729 0.05253 0.05399 0.08865 0.09025 Eigenvalues --- 0.12569 0.12790 0.15295 0.15997 0.15999 Eigenvalues --- 0.16000 0.16013 0.16499 0.20841 0.21981 Eigenvalues --- 0.22055 0.22880 0.26597 0.28521 0.29015 Eigenvalues --- 0.37013 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37445 Eigenvalues --- 0.54961 1.066951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68813047D-04. Quartic linear search produced a step of 0.71141. Iteration 1 RMS(Cart)= 0.12042339 RMS(Int)= 0.00496957 Iteration 2 RMS(Cart)= 0.00897615 RMS(Int)= 0.00005872 Iteration 3 RMS(Cart)= 0.00003025 RMS(Int)= 0.00005634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04863 0.00028 0.00277 -0.00071 0.00206 2.05069 R2 2.04767 0.00044 0.00212 0.00061 0.00273 2.05040 R3 2.93469 0.00059 -0.00029 0.00449 0.00420 2.93888 R4 2.86755 -0.00257 -0.00879 -0.00731 -0.01610 2.85145 R5 2.04683 0.00073 0.00169 0.00230 0.00399 2.05082 R6 2.04941 -0.00011 0.00281 -0.00242 0.00039 2.04980 R7 2.87066 -0.00317 -0.01723 -0.00211 -0.01934 2.85132 R8 2.03058 0.00053 0.00263 -0.00003 0.00261 2.03318 R9 2.48934 -0.00062 0.00017 -0.00410 -0.00393 2.48541 R10 2.03200 -0.00001 0.00038 -0.00012 0.00026 2.03226 R11 2.48857 -0.00133 0.00688 -0.00328 0.00360 2.49216 R12 2.02792 0.00016 0.00081 0.00007 0.00088 2.02880 R13 2.03081 0.00018 0.00226 -0.00120 0.00106 2.03187 R14 2.02958 -0.00032 -0.00186 0.00070 -0.00116 2.02842 R15 2.03256 -0.00039 -0.00049 -0.00090 -0.00139 2.03117 A1 1.88848 0.00000 -0.00916 0.00455 -0.00471 1.88377 A2 1.91075 -0.00076 -0.00521 -0.00452 -0.00982 1.90094 A3 1.90779 0.00040 0.00943 -0.00237 0.00710 1.91489 A4 1.88948 0.00006 -0.00346 0.00374 0.00023 1.88971 A5 1.91904 -0.00027 0.00392 -0.00394 -0.00002 1.91902 A6 1.94732 0.00055 0.00402 0.00265 0.00667 1.95398 A7 1.89066 -0.00019 -0.00084 0.00045 -0.00049 1.89017 A8 1.91222 -0.00085 -0.00378 -0.00937 -0.01325 1.89896 A9 1.94555 0.00089 0.00338 0.00631 0.00965 1.95520 A10 1.89059 -0.00001 -0.00773 0.00075 -0.00703 1.88355 A11 1.91321 -0.00002 -0.00512 0.01274 0.00760 1.92082 A12 1.91072 0.00016 0.01364 -0.01086 0.00283 1.91355 A13 2.03238 -0.00120 -0.01654 0.00440 -0.01235 2.02003 A14 2.15990 0.00139 0.01424 -0.00142 0.01261 2.17251 A15 2.09045 -0.00018 0.00200 -0.00159 0.00020 2.09065 A16 2.01939 0.00073 0.00494 -0.00021 0.00470 2.02409 A17 2.16559 0.00040 0.00053 0.00516 0.00566 2.17125 A18 2.09793 -0.00113 -0.00564 -0.00460 -0.01027 2.08766 A19 2.12411 0.00046 0.00798 -0.00219 0.00579 2.12990 A20 2.12095 0.00070 0.00995 -0.00197 0.00797 2.12893 A21 2.03810 -0.00116 -0.01795 0.00419 -0.01376 2.02434 A22 2.13115 -0.00040 -0.00025 -0.00213 -0.00239 2.12876 A23 2.12990 -0.00055 -0.00034 -0.00366 -0.00400 2.12590 A24 2.02213 0.00095 0.00059 0.00578 0.00637 2.02850 D1 1.07002 -0.00004 0.01815 -0.00521 0.01292 1.08294 D2 -0.98911 0.00056 0.03013 -0.00109 0.02895 -0.96016 D3 -3.10675 0.00035 0.01336 0.01479 0.02812 -3.07863 D4 3.12511 -0.00043 0.00209 -0.00014 0.00200 3.12712 D5 1.06599 0.00017 0.01407 0.00398 0.01803 1.08402 D6 -1.05165 -0.00004 -0.00271 0.01985 0.01720 -1.03445 D7 -1.04410 -0.00039 0.00718 -0.00091 0.00632 -1.03778 D8 -3.10322 0.00022 0.01917 0.00321 0.02235 -3.08087 D9 1.06232 0.00001 0.00239 0.01909 0.02152 1.08384 D10 2.74565 0.00044 0.09004 0.06645 0.15645 2.90210 D11 -0.42873 0.00071 0.07369 0.11570 0.18936 -0.23937 D12 0.67498 0.00036 0.09322 0.06468 0.15791 0.83289 D13 -2.49940 0.00063 0.07687 0.11394 0.19082 -2.30858 D14 -1.42170 0.00011 0.09237 0.06089 0.15328 -1.26841 D15 1.68711 0.00038 0.07601 0.11015 0.18619 1.87330 D16 -1.42178 0.00019 0.09452 0.07367 0.16822 -1.25356 D17 1.69472 0.00025 0.08293 0.08978 0.17271 1.86743 D18 0.67137 0.00050 0.09227 0.08665 0.17898 0.85035 D19 -2.49532 0.00056 0.08068 0.10277 0.18347 -2.31184 D20 2.74289 0.00058 0.08804 0.08868 0.17667 2.91956 D21 -0.42380 0.00064 0.07645 0.10479 0.18117 -0.24263 D22 -3.10638 -0.00028 0.01420 -0.03877 -0.02458 -3.13096 D23 0.04264 -0.00028 0.01889 -0.04381 -0.02492 0.01772 D24 0.00139 -0.00002 -0.00277 0.01214 0.00937 0.01075 D25 -3.13278 -0.00002 0.00192 0.00710 0.00902 -3.12375 D26 -3.11432 -0.00005 0.01020 -0.01194 -0.00176 -3.11608 D27 0.03139 0.00008 0.01278 -0.01024 0.00253 0.03391 D28 0.00111 0.00004 -0.00184 0.00492 0.00310 0.00421 D29 -3.13637 0.00017 0.00075 0.00662 0.00739 -3.12899 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.368003 0.001800 NO RMS Displacement 0.117506 0.001200 NO Predicted change in Energy=-7.487602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111703 0.063414 0.022375 2 1 0 -0.133033 -0.008289 1.104970 3 1 0 0.924072 0.161391 -0.285594 4 6 0 -0.677432 -1.253435 -0.581347 5 1 0 -1.709033 -1.359325 -0.261429 6 1 0 -0.116226 -2.090938 -0.181060 7 6 0 -0.897895 1.271761 -0.423316 8 1 0 -0.755567 1.570190 -1.447168 9 6 0 -0.599265 -1.264457 -2.088133 10 1 0 -1.285273 -0.613428 -2.600088 11 6 0 -1.717273 1.952752 0.347835 12 1 0 -2.265237 2.802355 -0.013436 13 1 0 -1.873568 1.695562 1.380076 14 6 0 0.253855 -1.989822 -2.784735 15 1 0 0.290751 -1.950180 -3.856761 16 1 0 0.946935 -2.660395 -2.310109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085177 0.000000 3 H 1.085023 1.754974 0.000000 4 C 1.555191 2.165738 2.157317 0.000000 5 H 2.157822 2.485180 3.040791 1.085247 0.000000 6 H 2.163940 2.447771 2.483171 1.084709 1.754637 7 C 1.508921 2.135228 2.138096 2.539723 2.758037 8 H 2.201021 3.064728 2.480959 2.954423 3.301081 9 C 2.540709 3.462836 2.757308 1.508852 2.139493 10 H 2.951727 3.926997 3.292177 2.203269 2.491036 11 C 2.500675 2.632252 3.253753 3.496324 3.367659 12 H 3.484363 3.700925 4.149753 4.392389 4.206001 13 H 2.758882 2.451174 3.599296 3.738249 3.471880 14 C 3.497038 4.382460 3.364909 2.502894 3.258455 15 H 4.389103 5.345026 4.196791 3.485853 4.156279 16 H 3.739027 4.456765 3.472990 2.758029 3.597782 6 7 8 9 10 6 H 0.000000 7 C 3.460844 0.000000 8 H 3.926277 1.075914 0.000000 9 C 2.133852 3.048475 2.910411 0.000000 10 H 3.066171 2.905569 2.525470 1.075427 0.000000 11 C 4.381154 1.315220 2.072021 4.187400 3.932194 12 H 5.347024 2.092927 2.419281 4.859916 4.395301 13 H 4.456791 2.093746 3.042854 4.734347 4.638883 14 C 2.631788 4.188168 3.934680 1.318796 2.073034 15 H 3.700841 4.856163 4.392485 2.095326 2.418674 16 H 2.446925 4.735529 4.641232 2.094911 3.042518 11 12 13 14 15 11 C 0.000000 12 H 1.073595 0.000000 13 H 1.075219 1.822161 0.000000 14 C 5.407609 6.082013 5.954296 0.000000 15 H 6.078130 6.625013 6.737965 1.073393 0.000000 16 H 5.953469 6.740503 6.367658 1.074847 1.824038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591920 0.763462 0.505550 2 1 0 1.166203 1.675123 0.376395 3 1 0 0.182570 0.766027 1.510389 4 6 0 -0.591755 0.766080 -0.503175 5 1 0 -0.182803 0.778431 -1.508345 6 1 0 -1.166438 1.675679 -0.365471 7 6 0 1.489929 -0.434627 0.318461 8 1 0 1.086454 -1.376672 0.646104 9 6 0 -1.489926 -0.433117 -0.324702 10 1 0 -1.084671 -1.376726 -0.643942 11 6 0 2.695509 -0.386880 -0.205084 12 1 0 3.297934 -1.266887 -0.328692 13 1 0 3.139394 0.537260 -0.529167 14 6 0 -2.696465 -0.388044 0.205823 15 1 0 -3.293729 -1.270486 0.335221 16 1 0 -3.140187 0.537010 0.526265 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5853857 1.6892908 1.5804971 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 216.9047094034 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) = -231.691464069 A.U. after 12 cycles Convg = 0.6396D-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 -0.000349164 -0.000740133 0.000479710 2 1 -0.000292809 0.000029775 -0.000421817 3 1 -0.000046661 0.000183979 -0.000092344 4 6 0.000222769 -0.000651864 0.000859176 5 1 0.000054022 0.000088468 -0.000279846 6 1 0.000042147 -0.000035222 -0.000198843 7 6 0.002177788 0.000664875 -0.000410014 8 1 -0.000908900 0.000020302 0.000122192 9 6 0.002416066 -0.001730272 -0.002167131 10 1 0.000059781 0.000027047 -0.000236364 11 6 -0.001339007 0.001238840 0.001281635 12 1 0.000148868 -0.000151370 -0.000416061 13 1 0.000196868 -0.000412977 -0.000323807 14 6 -0.002263269 0.001104129 0.001699519 15 1 -0.000316297 0.000052532 -0.000000226 16 1 0.000197797 0.000311892 0.000104222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416066 RMS 0.000881736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003301120 RMS 0.000584732 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= 8.77D-01 RLast= 6.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00206 0.00237 0.00255 0.01381 0.02128 Eigenvalues --- 0.02687 0.02726 0.04047 0.04195 0.04720 Eigenvalues --- 0.04752 0.05239 0.05395 0.08991 0.09081 Eigenvalues --- 0.12608 0.12858 0.15418 0.15999 0.16000 Eigenvalues --- 0.16011 0.16053 0.16423 0.20476 0.22008 Eigenvalues --- 0.22274 0.23015 0.27280 0.28658 0.29107 Eigenvalues --- 0.37055 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37326 0.37446 Eigenvalues --- 0.55157 1.066311000.000001000.000001000.00000 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=-1.39261001D-04. Quartic linear search produced a step of 0.05062. Iteration 1 RMS(Cart)= 0.04098623 RMS(Int)= 0.00046642 Iteration 2 RMS(Cart)= 0.00066320 RMS(Int)= 0.00002461 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05069 -0.00042 0.00010 -0.00114 -0.00104 2.04965 R2 2.05040 0.00000 0.00014 0.00005 0.00019 2.05059 R3 2.93888 0.00064 0.00021 0.00249 0.00271 2.94159 R4 2.85145 0.00087 -0.00082 0.00285 0.00204 2.85349 R5 2.05082 -0.00014 0.00020 -0.00030 -0.00010 2.05072 R6 2.04980 -0.00002 0.00002 -0.00008 -0.00006 2.04974 R7 2.85132 0.00061 -0.00098 0.00196 0.00098 2.85229 R8 2.03318 -0.00023 0.00013 -0.00062 -0.00048 2.03270 R9 2.48541 0.00129 -0.00020 0.00237 0.00217 2.48758 R10 2.03226 0.00009 0.00001 0.00026 0.00028 2.03254 R11 2.49216 -0.00330 0.00018 -0.00344 -0.00325 2.48891 R12 2.02880 -0.00006 0.00004 -0.00014 -0.00010 2.02870 R13 2.03187 -0.00024 0.00005 -0.00068 -0.00062 2.03125 R14 2.02842 -0.00001 -0.00006 -0.00002 -0.00008 2.02834 R15 2.03117 -0.00002 -0.00007 -0.00008 -0.00015 2.03102 A1 1.88377 0.00034 -0.00024 0.00037 0.00013 1.88390 A2 1.90094 -0.00052 -0.00050 -0.00322 -0.00370 1.89723 A3 1.91489 -0.00067 0.00036 -0.00486 -0.00449 1.91040 A4 1.88971 -0.00039 0.00001 0.00008 0.00008 1.88979 A5 1.91902 -0.00053 0.00000 -0.00139 -0.00141 1.91762 A6 1.95398 0.00174 0.00034 0.00879 0.00912 1.96311 A7 1.89017 -0.00029 -0.00002 -0.00069 -0.00072 1.88945 A8 1.89896 -0.00016 -0.00067 -0.00003 -0.00070 1.89827 A9 1.95520 0.00113 0.00049 0.00582 0.00631 1.96151 A10 1.88355 0.00022 -0.00036 0.00030 -0.00007 1.88349 A11 1.92082 -0.00039 0.00038 -0.00179 -0.00141 1.91940 A12 1.91355 -0.00053 0.00014 -0.00373 -0.00358 1.90996 A13 2.02003 0.00068 -0.00063 0.00413 0.00340 2.02343 A14 2.17251 -0.00010 0.00064 -0.00027 0.00027 2.17277 A15 2.09065 -0.00058 0.00001 -0.00385 -0.00395 2.08671 A16 2.02409 0.00026 0.00024 0.00150 0.00172 2.02581 A17 2.17125 -0.00007 0.00029 0.00000 0.00028 2.17153 A18 2.08766 -0.00019 -0.00052 -0.00132 -0.00186 2.08581 A19 2.12990 -0.00030 0.00029 -0.00182 -0.00154 2.12836 A20 2.12893 -0.00033 0.00040 -0.00203 -0.00164 2.12729 A21 2.02434 0.00063 -0.00070 0.00390 0.00320 2.02754 A22 2.12876 -0.00029 -0.00012 -0.00184 -0.00196 2.12680 A23 2.12590 0.00004 -0.00020 0.00032 0.00012 2.12601 A24 2.02850 0.00025 0.00032 0.00154 0.00186 2.03036 D1 1.08294 0.00007 0.00065 0.02891 0.02956 1.11250 D2 -0.96016 0.00006 0.00147 0.02896 0.03042 -0.92974 D3 -3.07863 0.00010 0.00142 0.02991 0.03133 -3.04730 D4 3.12712 -0.00003 0.00010 0.02764 0.02774 -3.12833 D5 1.08402 -0.00004 0.00091 0.02769 0.02859 1.11262 D6 -1.03445 0.00001 0.00087 0.02864 0.02950 -1.00495 D7 -1.03778 0.00014 0.00032 0.03152 0.03184 -1.00594 D8 -3.08087 0.00013 0.00113 0.03156 0.03270 -3.04818 D9 1.08384 0.00018 0.00109 0.03251 0.03361 1.11745 D10 2.90210 0.00013 0.00792 0.04590 0.05385 2.95595 D11 -0.23937 -0.00021 0.00959 0.01856 0.02813 -0.21124 D12 0.83289 0.00044 0.00799 0.04924 0.05726 0.89015 D13 -2.30858 0.00010 0.00966 0.02190 0.03153 -2.27705 D14 -1.26841 0.00015 0.00776 0.04431 0.05209 -1.21632 D15 1.87330 -0.00018 0.00943 0.01697 0.02637 1.89966 D16 -1.25356 -0.00004 0.00852 0.01536 0.02387 -1.22970 D17 1.86743 0.00016 0.00874 0.02523 0.03397 1.90140 D18 0.85035 0.00007 0.00906 0.01712 0.02617 0.87652 D19 -2.31184 0.00027 0.00929 0.02699 0.03628 -2.27556 D20 2.91956 -0.00021 0.00894 0.01412 0.02307 2.94263 D21 -0.24263 -0.00001 0.00917 0.02399 0.03317 -0.20946 D22 -3.13096 0.00025 -0.00124 0.01717 0.01589 -3.11507 D23 0.01772 0.00002 -0.00126 0.00797 0.00667 0.02439 D24 0.01075 -0.00010 0.00047 -0.01121 -0.01070 0.00005 D25 -3.12375 -0.00034 0.00046 -0.02041 -0.01992 3.13951 D26 -3.11608 -0.00026 -0.00009 -0.00834 -0.00843 -3.12450 D27 0.03391 -0.00042 0.00013 -0.01197 -0.01183 0.02208 D28 0.00421 -0.00004 0.00016 0.00190 0.00205 0.00626 D29 -3.12899 -0.00021 0.00037 -0.00173 -0.00136 -3.13035 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.137058 0.001800 NO RMS Displacement 0.040812 0.001200 NO Predicted change in Energy=-7.332695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122043 0.075015 0.009939 2 1 0 -0.137335 -0.009737 1.091143 3 1 0 0.911292 0.186388 -0.302005 4 6 0 -0.677249 -1.244179 -0.602066 5 1 0 -1.714635 -1.348396 -0.301044 6 1 0 -0.124152 -2.080538 -0.188415 7 6 0 -0.918683 1.286761 -0.410935 8 1 0 -0.828095 1.573850 -1.443608 9 6 0 -0.572364 -1.268167 -2.107595 10 1 0 -1.231813 -0.604350 -2.638004 11 6 0 -1.713295 1.969957 0.385722 12 1 0 -2.279887 2.812381 0.036736 13 1 0 -1.833367 1.714777 1.422955 14 6 0 0.265768 -2.026711 -2.783487 15 1 0 0.316287 -1.999507 -3.855305 16 1 0 0.933680 -2.710388 -2.291952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084629 0.000000 3 H 1.085124 1.754693 0.000000 4 C 1.556624 2.163865 2.158708 0.000000 5 H 2.158509 2.493605 3.041555 1.085194 0.000000 6 H 2.164662 2.434268 2.494795 1.084676 1.754524 7 C 1.509999 2.132522 2.138106 2.549603 2.754935 8 H 2.204045 3.067549 2.500755 2.944865 3.260510 9 C 2.547721 3.464798 2.752657 1.509369 2.138890 10 H 2.950378 3.931664 3.267270 2.204986 2.499620 11 C 2.502819 2.626872 3.246929 3.518492 3.388674 12 H 3.485711 3.696843 4.146590 4.408196 4.212561 13 H 2.759360 2.441428 3.583939 3.767326 3.517001 14 C 3.517226 4.386734 3.387073 2.502046 3.247250 15 H 4.408615 5.350917 4.214037 3.484423 4.145041 16 H 3.764536 4.459364 3.514499 2.756915 3.582222 6 7 8 9 10 6 H 0.000000 7 C 3.466915 0.000000 8 H 3.927544 1.075658 0.000000 9 C 2.131689 3.086462 2.929733 0.000000 10 H 3.067007 2.938399 2.516769 1.075574 0.000000 11 C 4.388795 1.316369 2.070490 4.243088 4.000225 12 H 5.351500 2.093036 2.415176 4.915757 4.463938 13 H 4.463446 2.093561 3.040989 4.790916 4.715041 14 C 2.624754 4.243940 3.994477 1.317074 2.070513 15 H 3.694136 4.918170 4.460356 2.092618 2.413483 16 H 2.437333 4.790269 4.709377 2.093361 3.040478 11 12 13 14 15 11 C 0.000000 12 H 1.073544 0.000000 13 H 1.074889 1.823655 0.000000 14 C 5.471191 6.152303 6.008266 0.000000 15 H 6.153224 6.711362 6.802717 1.073353 0.000000 16 H 6.006833 6.800793 6.406183 1.074768 1.824993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596054 0.745499 -0.499242 2 1 0 -1.158095 1.663988 -0.369214 3 1 0 -0.194882 0.739026 -1.507464 4 6 0 0.596825 0.744416 0.500816 5 1 0 0.195282 0.737223 1.508962 6 1 0 1.160371 1.662301 0.372657 7 6 0 -1.513811 -0.437659 -0.304411 8 1 0 -1.111571 -1.395800 -0.582276 9 6 0 1.512475 -0.438923 0.302091 10 1 0 1.116065 -1.396749 0.588947 11 6 0 -2.728656 -0.364073 0.197150 12 1 0 -3.338035 -1.236289 0.339947 13 1 0 -3.166587 0.573156 0.489051 14 6 0 2.728174 -0.363664 -0.199001 15 1 0 3.339129 -1.235363 -0.336709 16 1 0 3.164600 0.574928 -0.488318 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9409211 1.6541775 1.5522748 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 216.4152559551 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) = -231.691514529 A.U. after 12 cycles Convg = 0.6936D-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 0.000351106 -0.000080971 0.000296360 2 1 -0.000003360 0.000050765 0.000025104 3 1 0.000071467 -0.000055294 0.000007894 4 6 -0.000024776 0.000457146 0.000403995 5 1 -0.000032111 -0.000009412 -0.000139392 6 1 0.000083484 0.000139965 0.000049421 7 6 -0.001087312 -0.001204960 -0.000712360 8 1 0.000328281 0.000446046 0.000089709 9 6 0.000496999 -0.000395048 -0.000648845 10 1 0.000027600 0.000179742 -0.000017931 11 6 -0.000262741 -0.000037930 0.000290567 12 1 0.000367060 0.000098776 -0.000110574 13 1 0.000248566 -0.000006540 -0.000020384 14 6 -0.000663627 0.000421722 0.000576807 15 1 -0.000037139 -0.000092071 -0.000035740 16 1 0.000136504 0.000088065 -0.000054630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204960 RMS 0.000363165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000849277 RMS 0.000218528 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= 6.88D-01 RLast= 1.63D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00199 0.00237 0.00256 0.01792 0.02107 Eigenvalues --- 0.02721 0.02920 0.04002 0.04161 0.04613 Eigenvalues --- 0.04720 0.05267 0.05396 0.09019 0.09155 Eigenvalues --- 0.12661 0.12921 0.15157 0.15903 0.16000 Eigenvalues --- 0.16010 0.16017 0.16333 0.20830 0.21852 Eigenvalues --- 0.22647 0.23291 0.26923 0.28902 0.30358 Eigenvalues --- 0.37060 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37293 0.37325 0.37426 Eigenvalues --- 0.55080 1.022431000.000001000.000001000.00000 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=-2.50963901D-05. Quartic linear search produced a step of -0.22504. Iteration 1 RMS(Cart)= 0.00489044 RMS(Int)= 0.00002319 Iteration 2 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04965 0.00002 0.00023 -0.00039 -0.00016 2.04949 R2 2.05059 0.00006 -0.00004 0.00014 0.00010 2.05069 R3 2.94159 -0.00072 -0.00061 -0.00103 -0.00164 2.93996 R4 2.85349 -0.00022 -0.00046 0.00082 0.00036 2.85385 R5 2.05072 -0.00001 0.00002 -0.00020 -0.00018 2.05054 R6 2.04974 -0.00005 0.00001 -0.00004 -0.00002 2.04972 R7 2.85229 0.00017 -0.00022 0.00139 0.00117 2.85346 R8 2.03270 0.00006 0.00011 -0.00013 -0.00002 2.03268 R9 2.48758 -0.00009 -0.00049 0.00093 0.00045 2.48802 R10 2.03254 0.00010 -0.00006 0.00034 0.00027 2.03281 R11 2.48891 -0.00085 0.00073 -0.00181 -0.00108 2.48783 R12 2.02870 -0.00008 0.00002 -0.00023 -0.00020 2.02850 R13 2.03125 -0.00005 0.00014 -0.00034 -0.00020 2.03105 R14 2.02834 0.00003 0.00002 0.00005 0.00007 2.02841 R15 2.03102 0.00000 0.00003 0.00002 0.00005 2.03107 A1 1.88390 -0.00010 -0.00003 0.00037 0.00034 1.88424 A2 1.89723 0.00026 0.00083 -0.00013 0.00070 1.89793 A3 1.91040 0.00019 0.00101 -0.00138 -0.00037 1.91002 A4 1.88979 0.00015 -0.00002 0.00007 0.00005 1.88984 A5 1.91762 0.00025 0.00032 0.00024 0.00056 1.91818 A6 1.96311 -0.00073 -0.00205 0.00084 -0.00121 1.96189 A7 1.88945 0.00013 0.00016 0.00011 0.00027 1.88972 A8 1.89827 -0.00009 0.00016 -0.00018 -0.00002 1.89825 A9 1.96151 -0.00013 -0.00142 0.00162 0.00020 1.96171 A10 1.88349 0.00003 0.00002 0.00086 0.00087 1.88436 A11 1.91940 -0.00010 0.00032 -0.00220 -0.00188 1.91752 A12 1.90996 0.00016 0.00081 -0.00020 0.00060 1.91057 A13 2.02343 0.00029 -0.00077 0.00288 0.00209 2.02551 A14 2.17277 -0.00028 -0.00006 -0.00097 -0.00106 2.17171 A15 2.08671 0.00000 0.00089 -0.00162 -0.00076 2.08594 A16 2.02581 -0.00001 -0.00039 0.00042 0.00004 2.02584 A17 2.17153 -0.00003 -0.00006 -0.00021 -0.00027 2.17125 A18 2.08581 0.00005 0.00042 -0.00017 0.00025 2.08605 A19 2.12836 -0.00020 0.00035 -0.00164 -0.00131 2.12705 A20 2.12729 -0.00007 0.00037 -0.00113 -0.00078 2.12651 A21 2.02754 0.00027 -0.00072 0.00279 0.00206 2.02960 A22 2.12680 0.00000 0.00044 -0.00065 -0.00021 2.12659 A23 2.12601 0.00007 -0.00003 0.00066 0.00063 2.12665 A24 2.03036 -0.00007 -0.00042 0.00000 -0.00042 2.02994 D1 1.11250 -0.00001 -0.00665 0.00576 -0.00089 1.11161 D2 -0.92974 -0.00007 -0.00685 0.00478 -0.00207 -0.93180 D3 -3.04730 -0.00013 -0.00705 0.00411 -0.00294 -3.05024 D4 -3.12833 0.00009 -0.00624 0.00616 -0.00008 -3.12841 D5 1.11262 0.00003 -0.00643 0.00518 -0.00125 1.11137 D6 -1.00495 -0.00003 -0.00664 0.00451 -0.00213 -1.00707 D7 -1.00594 0.00004 -0.00717 0.00705 -0.00012 -1.00605 D8 -3.04818 -0.00002 -0.00736 0.00607 -0.00129 -3.04946 D9 1.11745 -0.00008 -0.00756 0.00540 -0.00216 1.11528 D10 2.95595 -0.00016 -0.01212 0.00680 -0.00533 2.95062 D11 -0.21124 0.00027 -0.00633 0.02014 0.01382 -0.19743 D12 0.89015 -0.00030 -0.01289 0.00703 -0.00586 0.88429 D13 -2.27705 0.00013 -0.00710 0.02037 0.01329 -2.26376 D14 -1.21632 -0.00018 -0.01172 0.00622 -0.00551 -1.22183 D15 1.89966 0.00025 -0.00593 0.01956 0.01364 1.91331 D16 -1.22970 -0.00002 -0.00537 0.01117 0.00580 -1.22389 D17 1.90140 -0.00002 -0.00765 0.01478 0.00714 1.90854 D18 0.87652 -0.00001 -0.00589 0.01086 0.00498 0.88150 D19 -2.27556 0.00000 -0.00816 0.01447 0.00631 -2.26925 D20 2.94263 0.00007 -0.00519 0.01047 0.00528 2.94791 D21 -0.20946 0.00008 -0.00747 0.01408 0.00661 -0.20284 D22 -3.11507 -0.00049 -0.00358 -0.01294 -0.01651 -3.13157 D23 0.02439 -0.00007 -0.00150 -0.00440 -0.00589 0.01850 D24 0.00005 -0.00004 0.00241 0.00091 0.00330 0.00336 D25 3.13951 0.00038 0.00448 0.00945 0.01392 -3.12975 D26 -3.12450 -0.00008 0.00190 -0.00440 -0.00250 -3.12701 D27 0.02208 -0.00013 0.00266 -0.00684 -0.00418 0.01789 D28 0.00626 -0.00008 -0.00046 -0.00067 -0.00113 0.00513 D29 -3.13035 -0.00013 0.00031 -0.00312 -0.00281 -3.13316 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.015320 0.001800 NO RMS Displacement 0.004890 0.001200 NO Predicted change in Energy=-1.725096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125787 0.074403 0.010617 2 1 0 -0.143432 -0.009485 1.091767 3 1 0 0.907842 0.189299 -0.299252 4 6 0 -0.675079 -1.245836 -0.602269 5 1 0 -1.712612 -1.353817 -0.303425 6 1 0 -0.119166 -2.080277 -0.188549 7 6 0 -0.926790 1.282615 -0.412816 8 1 0 -0.832515 1.574286 -1.443861 9 6 0 -0.569905 -1.268391 -2.108419 10 1 0 -1.228239 -0.602849 -2.638344 11 6 0 -1.714542 1.970983 0.386586 12 1 0 -2.272976 2.819368 0.039227 13 1 0 -1.828218 1.719167 1.425252 14 6 0 0.265881 -2.028438 -2.784420 15 1 0 0.315175 -2.001821 -3.856345 16 1 0 0.934474 -2.712054 -2.293668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.085177 1.754887 0.000000 4 C 1.555758 2.163555 2.158024 0.000000 5 H 2.157880 2.493214 3.041053 1.085100 0.000000 6 H 2.163875 2.434744 2.493587 1.084664 1.754996 7 C 1.510191 2.132356 2.138717 2.548002 2.753226 8 H 2.205588 3.067992 2.501431 2.947227 3.263272 9 C 2.547676 3.465244 2.753485 1.509986 2.138009 10 H 2.948061 3.929710 3.265224 2.205679 2.500083 11 C 2.502501 2.624485 3.243712 3.522250 3.395646 12 H 3.485122 3.693942 4.141188 4.414825 4.224558 13 H 2.757664 2.436792 3.577769 3.772508 3.527736 14 C 3.519598 4.389593 3.392127 2.501929 3.244207 15 H 4.411185 5.353834 4.219618 3.484412 4.141868 16 H 3.768053 4.463959 3.520831 2.757042 3.579516 6 7 8 9 10 6 H 0.000000 7 C 3.465775 0.000000 8 H 3.929441 1.075645 0.000000 9 C 2.132658 3.083840 2.931111 0.000000 10 H 3.068279 2.932375 2.514618 1.075718 0.000000 11 C 4.391892 1.316605 2.070236 4.246032 4.001413 12 H 5.356986 2.092408 2.413443 4.921648 4.469053 13 H 4.467772 2.093238 3.040431 4.795382 4.718533 14 C 2.624785 4.243823 3.997898 1.316505 2.070274 15 H 3.694258 4.918119 4.463834 2.092016 2.413043 16 H 2.437381 4.791584 4.713505 2.093235 3.040538 11 12 13 14 15 11 C 0.000000 12 H 1.073436 0.000000 13 H 1.074784 1.824642 0.000000 14 C 5.474734 6.157921 6.012581 0.000000 15 H 6.156735 6.716984 6.806993 1.073389 0.000000 16 H 6.010980 6.806377 6.410815 1.074795 1.824807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597210 0.745032 -0.497549 2 1 0 -1.160464 1.662567 -0.366747 3 1 0 -0.199385 0.737667 -1.507147 4 6 0 0.598286 0.746086 0.498026 5 1 0 0.200372 0.739864 1.507516 6 1 0 1.161395 1.663679 0.366020 7 6 0 -1.512407 -0.439385 -0.296927 8 1 0 -1.113557 -1.397719 -0.578935 9 6 0 1.513152 -0.438726 0.299784 10 1 0 1.115173 -1.396386 0.585566 11 6 0 -2.730942 -0.363505 0.195882 12 1 0 -3.343603 -1.234761 0.329386 13 1 0 -3.170315 0.575400 0.479729 14 6 0 2.729598 -0.364130 -0.198090 15 1 0 3.340595 -1.236208 -0.333463 16 1 0 3.166933 0.573673 -0.488688 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9662501 1.6531946 1.5503917 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 216.4107139971 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) = -231.691528510 A.U. after 9 cycles Convg = 0.7179D-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 -0.000245555 -0.000159534 -0.000154076 2 1 0.000010663 0.000025345 0.000054885 3 1 0.000002836 0.000099245 -0.000004246 4 6 -0.000008257 0.000253800 0.000011573 5 1 -0.000064207 -0.000080924 0.000037557 6 1 -0.000016160 0.000025676 -0.000060740 7 6 0.000124798 0.000099863 0.000181388 8 1 -0.000067663 -0.000105954 -0.000076987 9 6 0.000106812 -0.000110758 0.000043914 10 1 0.000027058 0.000041726 0.000070131 11 6 0.000416824 0.000014976 -0.000022414 12 1 -0.000100981 -0.000097437 -0.000042346 13 1 -0.000127025 -0.000083355 -0.000039890 14 6 -0.000069626 0.000130014 0.000064911 15 1 0.000010906 -0.000067797 -0.000034291 16 1 -0.000000424 0.000015114 -0.000029370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416824 RMS 0.000109086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267916 RMS 0.000079304 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 8.10D-01 RLast= 3.83D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00200 0.00237 0.00254 0.01831 0.02115 Eigenvalues --- 0.02701 0.03744 0.04039 0.04207 0.04458 Eigenvalues --- 0.04735 0.05247 0.05390 0.08955 0.09159 Eigenvalues --- 0.12717 0.12960 0.14865 0.15951 0.16000 Eigenvalues --- 0.16015 0.16054 0.16416 0.20778 0.22057 Eigenvalues --- 0.22542 0.23288 0.27136 0.28871 0.30077 Eigenvalues --- 0.37080 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37301 0.37336 0.37423 Eigenvalues --- 0.55587 1.000531000.000001000.000001000.00000 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=-3.42972488D-06. Quartic linear search produced a step of -0.15834. Iteration 1 RMS(Cart)= 0.00474477 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04949 0.00005 0.00003 0.00007 0.00009 2.04958 R2 2.05069 0.00001 -0.00002 0.00006 0.00004 2.05073 R3 2.93996 -0.00021 0.00026 -0.00107 -0.00081 2.93915 R4 2.85385 -0.00027 -0.00006 -0.00067 -0.00072 2.85312 R5 2.05054 0.00008 0.00003 0.00012 0.00015 2.05069 R6 2.04972 -0.00005 0.00000 -0.00013 -0.00012 2.04959 R7 2.85346 -0.00011 -0.00018 0.00005 -0.00014 2.85332 R8 2.03268 0.00004 0.00000 0.00008 0.00008 2.03275 R9 2.48802 -0.00026 -0.00007 -0.00029 -0.00036 2.48767 R10 2.03281 -0.00003 -0.00004 0.00002 -0.00002 2.03279 R11 2.48783 -0.00008 0.00017 -0.00038 -0.00021 2.48762 R12 2.02850 -0.00001 0.00003 -0.00008 -0.00005 2.02845 R13 2.03105 -0.00001 0.00003 -0.00007 -0.00004 2.03101 R14 2.02841 0.00003 -0.00001 0.00010 0.00009 2.02850 R15 2.03107 -0.00002 -0.00001 -0.00004 -0.00004 2.03102 A1 1.88424 -0.00002 -0.00005 0.00019 0.00013 1.88438 A2 1.89793 0.00005 -0.00011 0.00077 0.00065 1.89859 A3 1.91002 0.00005 0.00006 0.00024 0.00030 1.91033 A4 1.88984 0.00010 -0.00001 0.00044 0.00043 1.89027 A5 1.91818 -0.00006 -0.00009 -0.00068 -0.00077 1.91740 A6 1.96189 -0.00013 0.00019 -0.00090 -0.00071 1.96118 A7 1.88972 0.00007 -0.00004 0.00062 0.00057 1.89029 A8 1.89825 0.00005 0.00000 0.00013 0.00013 1.89837 A9 1.96171 -0.00014 -0.00003 -0.00047 -0.00050 1.96121 A10 1.88436 -0.00004 -0.00014 0.00015 0.00001 1.88437 A11 1.91752 0.00003 0.00030 -0.00031 -0.00001 1.91751 A12 1.91057 0.00001 -0.00010 -0.00008 -0.00018 1.91039 A13 2.02551 -0.00003 -0.00033 0.00043 0.00010 2.02562 A14 2.17171 -0.00005 0.00017 -0.00052 -0.00034 2.17137 A15 2.08594 0.00007 0.00012 0.00009 0.00022 2.08616 A16 2.02584 -0.00011 -0.00001 -0.00048 -0.00049 2.02536 A17 2.17125 0.00008 0.00004 0.00022 0.00027 2.17152 A18 2.08605 0.00002 -0.00004 0.00026 0.00022 2.08627 A19 2.12705 -0.00003 0.00021 -0.00050 -0.00030 2.12675 A20 2.12651 0.00003 0.00012 -0.00009 0.00003 2.12654 A21 2.02960 0.00000 -0.00033 0.00063 0.00030 2.02989 A22 2.12659 0.00006 0.00003 0.00024 0.00027 2.12687 A23 2.12665 -0.00001 -0.00010 0.00013 0.00003 2.12668 A24 2.02994 -0.00005 0.00007 -0.00037 -0.00031 2.02963 D1 1.11161 -0.00002 0.00014 -0.00560 -0.00546 1.10615 D2 -0.93180 -0.00005 0.00033 -0.00619 -0.00586 -0.93767 D3 -3.05024 -0.00001 0.00047 -0.00586 -0.00540 -3.05564 D4 -3.12841 0.00004 0.00001 -0.00472 -0.00471 -3.13312 D5 1.11137 0.00001 0.00020 -0.00531 -0.00511 1.10626 D6 -1.00707 0.00004 0.00034 -0.00498 -0.00464 -1.01172 D7 -1.00605 -0.00004 0.00002 -0.00586 -0.00584 -1.01189 D8 -3.04946 -0.00007 0.00020 -0.00644 -0.00624 -3.05570 D9 1.11528 -0.00004 0.00034 -0.00612 -0.00577 1.10951 D10 2.95062 0.00003 0.00084 0.00089 0.00174 2.95236 D11 -0.19743 -0.00006 -0.00219 0.00106 -0.00113 -0.19855 D12 0.88429 0.00006 0.00093 0.00093 0.00186 0.88614 D13 -2.26376 -0.00003 -0.00210 0.00110 -0.00101 -2.26477 D14 -1.22183 0.00005 0.00087 0.00144 0.00231 -1.21952 D15 1.91331 -0.00004 -0.00216 0.00161 -0.00055 1.91275 D16 -1.22389 0.00000 -0.00092 0.00361 0.00269 -1.22120 D17 1.90854 -0.00001 -0.00113 0.00361 0.00248 1.91102 D18 0.88150 0.00003 -0.00079 0.00387 0.00308 0.88458 D19 -2.26925 0.00002 -0.00100 0.00387 0.00287 -2.26639 D20 2.94791 0.00001 -0.00084 0.00382 0.00298 2.95089 D21 -0.20284 0.00000 -0.00105 0.00382 0.00277 -0.20007 D22 -3.13157 0.00017 0.00261 0.00168 0.00429 -3.12728 D23 0.01850 -0.00009 0.00093 -0.00298 -0.00205 0.01645 D24 0.00336 0.00008 -0.00052 0.00186 0.00133 0.00469 D25 -3.12975 -0.00018 -0.00220 -0.00281 -0.00501 -3.13477 D26 -3.12701 -0.00003 0.00040 -0.00114 -0.00075 -3.12776 D27 0.01789 0.00000 0.00066 -0.00111 -0.00045 0.01744 D28 0.00513 -0.00004 0.00018 -0.00115 -0.00097 0.00416 D29 -3.13316 -0.00001 0.00044 -0.00112 -0.00067 -3.13383 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.014406 0.001800 NO RMS Displacement 0.004746 0.001200 NO Predicted change in Energy=-2.228210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124743 0.073479 0.013500 2 1 0 -0.145134 -0.009115 1.094751 3 1 0 0.909642 0.188078 -0.294020 4 6 0 -0.673384 -1.246265 -0.599946 5 1 0 -1.710317 -1.356510 -0.299555 6 1 0 -0.115463 -2.080565 -0.188824 7 6 0 -0.923648 1.281278 -0.413694 8 1 0 -0.827802 1.570503 -1.445327 9 6 0 -0.570684 -1.266003 -2.106232 10 1 0 -1.229125 -0.598337 -2.633320 11 6 0 -1.713809 1.970194 0.382542 12 1 0 -2.273726 2.816091 0.031604 13 1 0 -1.832476 1.717904 1.420512 14 6 0 0.262901 -2.025527 -2.785312 15 1 0 0.310022 -1.997370 -3.857341 16 1 0 0.931857 -2.710679 -2.297257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084592 0.000000 3 H 1.085198 1.755027 0.000000 4 C 1.555329 2.163697 2.157986 0.000000 5 H 2.157989 2.491859 3.041376 1.085181 0.000000 6 H 2.163545 2.437078 2.491715 1.084598 1.755014 7 C 1.509809 2.132277 2.137840 2.546723 2.754960 8 H 2.205346 3.068098 2.501064 2.944945 3.264817 9 C 2.546829 3.465133 2.754964 1.509912 2.137998 10 H 2.945616 3.926923 3.265746 2.205282 2.500566 11 C 2.501769 2.624051 3.242864 3.520423 3.395914 12 H 3.484304 3.693640 4.140811 4.411654 4.223470 13 H 2.756840 2.436357 3.577597 3.769886 3.524993 14 C 3.519864 4.391730 3.394828 2.501940 3.243480 15 H 4.411446 5.355702 4.222912 3.484519 4.141294 16 H 3.769290 4.468118 3.523670 2.757204 3.578501 6 7 8 9 10 6 H 0.000000 7 C 3.464927 0.000000 8 H 3.926388 1.075687 0.000000 9 C 2.132414 3.078621 2.923811 0.000000 10 H 3.068029 2.924552 2.505245 1.075707 0.000000 11 C 4.392017 1.316416 2.070233 4.239540 3.990951 12 H 5.355738 2.092045 2.413195 4.912656 4.455483 13 H 4.468384 2.093066 3.040416 4.788919 4.707712 14 C 2.624488 4.238800 3.989564 1.316393 2.070294 15 H 3.694046 4.912248 4.454456 2.092110 2.413400 16 H 2.437091 4.788156 4.706454 2.093134 3.040522 11 12 13 14 15 11 C 0.000000 12 H 1.073409 0.000000 13 H 1.074762 1.824769 0.000000 14 C 5.468863 6.149045 6.007731 0.000000 15 H 6.149314 6.705897 6.800683 1.073434 0.000000 16 H 6.007616 6.800334 6.409032 1.074772 1.824651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597935 0.748152 -0.497065 2 1 0 -1.163131 1.664186 -0.363741 3 1 0 -0.201292 0.743555 -1.507168 4 6 0 0.597978 0.748423 0.497339 5 1 0 0.201362 0.744287 1.507436 6 1 0 1.162914 1.664548 0.363490 7 6 0 -1.509818 -0.438713 -0.298714 8 1 0 -1.108253 -1.395667 -0.581712 9 6 0 1.510141 -0.438430 0.299414 10 1 0 1.109085 -1.395049 0.584335 11 6 0 -2.727537 -0.366762 0.196196 12 1 0 -3.336530 -1.240261 0.331601 13 1 0 -3.167672 0.570171 0.485249 14 6 0 2.727158 -0.366877 -0.197214 15 1 0 3.336472 -1.240309 -0.331798 16 1 0 3.167120 0.569787 -0.487433 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9342959 1.6569349 1.5528558 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 216.4783428316 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) = -231.691530007 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 -0.000040201 -0.000033543 -0.000120407 2 1 0.000019983 0.000009496 0.000007320 3 1 0.000028681 -0.000012569 0.000017184 4 6 0.000044787 0.000092499 -0.000028100 5 1 -0.000020847 -0.000019913 0.000016190 6 1 -0.000022983 -0.000028477 -0.000011054 7 6 -0.000010701 0.000071077 0.000097430 8 1 0.000044169 -0.000011207 0.000021545 9 6 -0.000007249 -0.000044266 0.000039126 10 1 0.000006063 -0.000028799 0.000021083 11 6 -0.000097638 -0.000092043 -0.000084530 12 1 0.000008309 0.000045156 0.000043366 13 1 0.000024312 0.000058322 0.000021493 14 6 0.000018399 0.000018706 -0.000034813 15 1 0.000008052 -0.000017066 -0.000000880 16 1 -0.000003138 -0.000007373 -0.000004953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120407 RMS 0.000043531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120370 RMS 0.000033187 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 4 5 6 7 Trust test= 6.72D-01 RLast= 1.97D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00208 0.00235 0.00288 0.01843 0.02116 Eigenvalues --- 0.02718 0.03922 0.04154 0.04370 0.04505 Eigenvalues --- 0.04720 0.05343 0.05511 0.08749 0.09178 Eigenvalues --- 0.12725 0.12958 0.15342 0.15957 0.15993 Eigenvalues --- 0.16011 0.16019 0.16329 0.21155 0.22073 Eigenvalues --- 0.22394 0.23591 0.27129 0.29012 0.30828 Eigenvalues --- 0.37024 0.37200 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37306 0.37350 0.37468 Eigenvalues --- 0.55588 0.997201000.000001000.000001000.00000 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=-3.31275753D-07. Quartic linear search produced a step of -0.24701. Iteration 1 RMS(Cart)= 0.00146083 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 0.00001 -0.00002 0.00006 0.00004 2.04962 R2 2.05073 0.00002 -0.00001 0.00005 0.00004 2.05077 R3 2.93915 0.00002 0.00020 -0.00019 0.00001 2.93916 R4 2.85312 0.00005 0.00018 -0.00018 0.00000 2.85312 R5 2.05069 0.00003 -0.00004 0.00011 0.00007 2.05076 R6 2.04959 0.00001 0.00003 -0.00003 0.00000 2.04960 R7 2.85332 -0.00002 0.00003 -0.00018 -0.00014 2.85318 R8 2.03275 -0.00002 -0.00002 0.00000 -0.00002 2.03274 R9 2.48767 0.00003 0.00009 -0.00010 -0.00001 2.48765 R10 2.03279 -0.00003 0.00001 -0.00008 -0.00007 2.03272 R11 2.48762 0.00004 0.00005 0.00001 0.00006 2.48768 R12 2.02845 0.00002 0.00001 0.00002 0.00004 2.02848 R13 2.03101 0.00000 0.00001 0.00001 0.00002 2.03103 R14 2.02850 0.00000 -0.00002 0.00002 0.00000 2.02850 R15 2.03102 0.00000 0.00001 -0.00002 -0.00001 2.03102 A1 1.88438 0.00000 -0.00003 -0.00023 -0.00026 1.88412 A2 1.89859 -0.00003 -0.00016 0.00002 -0.00014 1.89844 A3 1.91033 -0.00005 -0.00008 -0.00010 -0.00018 1.91015 A4 1.89027 -0.00003 -0.00011 0.00018 0.00007 1.89035 A5 1.91740 -0.00001 0.00019 -0.00005 0.00014 1.91754 A6 1.96118 0.00012 0.00018 0.00016 0.00034 1.96152 A7 1.89029 -0.00002 -0.00014 0.00025 0.00011 1.89040 A8 1.89837 -0.00001 -0.00003 0.00002 -0.00001 1.89836 A9 1.96121 0.00010 0.00012 0.00016 0.00028 1.96149 A10 1.88437 0.00000 0.00000 -0.00026 -0.00027 1.88410 A11 1.91751 -0.00002 0.00000 0.00013 0.00014 1.91765 A12 1.91039 -0.00006 0.00004 -0.00032 -0.00027 1.91011 A13 2.02562 -0.00007 -0.00003 -0.00034 -0.00037 2.02525 A14 2.17137 0.00007 0.00008 0.00016 0.00025 2.17162 A15 2.08616 0.00000 -0.00005 0.00017 0.00012 2.08628 A16 2.02536 -0.00002 0.00012 -0.00021 -0.00009 2.02526 A17 2.17152 0.00003 -0.00007 0.00017 0.00011 2.17163 A18 2.08627 -0.00001 -0.00005 0.00004 -0.00001 2.08626 A19 2.12675 0.00004 0.00007 0.00012 0.00020 2.12695 A20 2.12654 0.00001 -0.00001 0.00013 0.00012 2.12666 A21 2.02989 -0.00005 -0.00007 -0.00025 -0.00032 2.02957 A22 2.12687 0.00002 -0.00007 0.00019 0.00012 2.12699 A23 2.12668 0.00000 -0.00001 -0.00004 -0.00005 2.12663 A24 2.02963 -0.00002 0.00008 -0.00015 -0.00007 2.02956 D1 1.10615 0.00000 0.00135 -0.00001 0.00134 1.10748 D2 -0.93767 0.00002 0.00145 0.00015 0.00160 -0.93607 D3 -3.05564 0.00003 0.00133 0.00043 0.00176 -3.05388 D4 -3.13312 -0.00003 0.00116 -0.00017 0.00099 -3.13213 D5 1.10626 -0.00001 0.00126 -0.00001 0.00125 1.10751 D6 -1.01172 0.00000 0.00115 0.00027 0.00142 -1.01030 D7 -1.01189 0.00001 0.00144 -0.00001 0.00144 -1.01045 D8 -3.05570 0.00003 0.00154 0.00016 0.00170 -3.05400 D9 1.10951 0.00004 0.00143 0.00044 0.00186 1.11137 D10 2.95236 -0.00003 -0.00043 -0.00214 -0.00257 2.94979 D11 -0.19855 -0.00002 0.00028 -0.00282 -0.00254 -0.20109 D12 0.88614 0.00001 -0.00046 -0.00177 -0.00223 0.88391 D13 -2.26477 0.00002 0.00025 -0.00245 -0.00220 -2.26697 D14 -1.21952 -0.00002 -0.00057 -0.00207 -0.00265 -1.22217 D15 1.91275 -0.00001 0.00014 -0.00276 -0.00262 1.91013 D16 -1.22120 -0.00001 -0.00066 -0.00085 -0.00152 -1.22272 D17 1.91102 -0.00001 -0.00061 -0.00094 -0.00155 1.90946 D18 0.88458 0.00002 -0.00076 -0.00034 -0.00110 0.88348 D19 -2.26639 0.00002 -0.00071 -0.00043 -0.00113 -2.26752 D20 2.95089 -0.00003 -0.00074 -0.00077 -0.00151 2.94939 D21 -0.20007 -0.00003 -0.00068 -0.00086 -0.00154 -0.20162 D22 -3.12728 -0.00004 -0.00106 0.00042 -0.00064 -3.12792 D23 0.01645 0.00005 0.00051 0.00049 0.00100 0.01744 D24 0.00469 -0.00003 -0.00033 -0.00029 -0.00062 0.00407 D25 -3.13477 0.00005 0.00124 -0.00022 0.00102 -3.13374 D26 -3.12776 -0.00001 0.00018 -0.00023 -0.00004 -3.12780 D27 0.01744 0.00000 0.00011 0.00014 0.00025 0.01769 D28 0.00416 0.00000 0.00024 -0.00032 -0.00008 0.00407 D29 -3.13383 0.00001 0.00017 0.00004 0.00021 -3.13362 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004576 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-3.472485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124402 0.073925 0.012526 2 1 0 -0.143644 -0.008916 1.093797 3 1 0 0.909785 0.188284 -0.295826 4 6 0 -0.673945 -1.245677 -0.600433 5 1 0 -1.710996 -1.355204 -0.300056 6 1 0 -0.116769 -2.080219 -0.188790 7 6 0 -0.923372 1.282177 -0.413261 8 1 0 -0.826488 1.572924 -1.444358 9 6 0 -0.570889 -1.266682 -2.106603 10 1 0 -1.229653 -0.599897 -2.634326 11 6 0 -1.714519 1.969639 0.383243 12 1 0 -2.273977 2.816306 0.033374 13 1 0 -1.833532 1.716368 1.420946 14 6 0 0.263338 -2.026208 -2.784953 15 1 0 0.310668 -1.999012 -3.856998 16 1 0 0.932505 -2.710652 -2.296202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084611 0.000000 3 H 1.085219 1.754894 0.000000 4 C 1.555334 2.163611 2.158061 0.000000 5 H 2.158100 2.492371 3.041524 1.085218 0.000000 6 H 2.163544 2.436401 2.492263 1.084600 1.754875 7 C 1.509808 2.132163 2.137956 2.547016 2.754804 8 H 2.205092 3.067691 2.500199 2.946182 3.265841 9 C 2.547015 3.465123 2.754675 1.509838 2.138058 10 H 2.946428 3.927796 3.266038 2.205122 2.500200 11 C 2.501926 2.624350 3.243660 3.519754 3.394332 12 H 3.484503 3.693873 4.141402 4.411521 4.222513 13 H 2.757244 2.437080 3.578846 3.768863 3.522985 14 C 3.519487 4.390877 3.393762 2.501970 3.243910 15 H 4.411299 5.355114 4.221984 3.484565 4.141672 16 H 3.768440 4.466493 3.522194 2.757257 3.579097 6 7 8 9 10 6 H 0.000000 7 C 3.465069 0.000000 8 H 3.927545 1.075678 0.000000 9 C 2.132153 3.080314 2.926988 0.000000 10 H 3.067656 2.927310 2.509924 1.075669 0.000000 11 C 4.391056 1.316410 2.070292 4.240400 3.992910 12 H 5.355265 2.092168 2.413486 4.914346 4.458439 13 H 4.466834 2.093139 3.040507 4.789202 4.709033 14 C 2.624397 4.240120 3.992326 1.316424 2.070283 15 H 3.693920 4.914100 4.457879 2.092208 2.413511 16 H 2.437130 4.788781 4.708367 2.093130 3.040484 11 12 13 14 15 11 C 0.000000 12 H 1.073428 0.000000 13 H 1.074773 1.824613 0.000000 14 C 5.469568 6.150681 6.007773 0.000000 15 H 6.150709 6.708403 6.801348 1.073434 0.000000 16 H 6.007602 6.801155 6.408327 1.074768 1.824609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597579 0.747368 -0.497584 2 1 0 -1.162241 1.663874 -0.365089 3 1 0 -0.200291 0.742296 -1.507454 4 6 0 0.597635 0.747523 0.497669 5 1 0 0.200402 0.742841 1.507560 6 1 0 1.162263 1.663982 0.364796 7 6 0 -1.510675 -0.438603 -0.299469 8 1 0 -1.110281 -1.395546 -0.584120 9 6 0 1.510781 -0.438490 0.299813 10 1 0 1.110631 -1.395312 0.585182 11 6 0 -2.727751 -0.366039 0.196913 12 1 0 -3.337837 -1.238923 0.331510 13 1 0 -3.167078 0.571034 0.486783 14 6 0 2.727594 -0.366109 -0.197280 15 1 0 3.337695 -1.239007 -0.331765 16 1 0 3.166712 0.570862 -0.487773 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9389804 1.6562188 1.5526358 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 216.4677174171 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) = -231.691530346 A.U. after 8 cycles Convg = 0.6825D-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 -0.000020591 -0.000034260 -0.000003382 2 1 0.000006747 -0.000006305 0.000005697 3 1 -0.000000235 -0.000007596 0.000000668 4 6 0.000037367 0.000018802 0.000014313 5 1 0.000002087 0.000006566 -0.000002449 6 1 0.000000312 -0.000013992 0.000012976 7 6 -0.000000617 0.000023166 -0.000004309 8 1 -0.000000981 0.000001926 -0.000003274 9 6 -0.000000377 -0.000009293 -0.000020750 10 1 -0.000004600 0.000008785 -0.000004944 11 6 -0.000009255 -0.000000341 -0.000011410 12 1 -0.000004586 0.000002492 0.000004475 13 1 0.000002360 0.000004448 0.000004241 14 6 -0.000016677 0.000011589 0.000005465 15 1 0.000001398 -0.000001071 0.000002582 16 1 0.000007647 -0.000004915 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037367 RMS 0.000011374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035181 RMS 0.000007622 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 4 5 6 7 8 Trust test= 9.74D-01 RLast= 8.54D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00204 0.00232 0.00299 0.01827 0.02115 Eigenvalues --- 0.02707 0.03906 0.04237 0.04339 0.04686 Eigenvalues --- 0.04787 0.05330 0.05406 0.08842 0.09168 Eigenvalues --- 0.12728 0.12961 0.15328 0.15932 0.15995 Eigenvalues --- 0.16013 0.16102 0.16189 0.21046 0.22058 Eigenvalues --- 0.22378 0.23582 0.27149 0.28903 0.30652 Eigenvalues --- 0.36980 0.37181 0.37224 0.37230 0.37230 Eigenvalues --- 0.37233 0.37247 0.37309 0.37355 0.37849 Eigenvalues --- 0.55616 0.995691000.000001000.000001000.00000 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=-2.77548374D-08. Quartic linear search produced a step of -0.02354. Iteration 1 RMS(Cart)= 0.00034972 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04962 0.00001 0.00000 0.00002 0.00002 2.04963 R2 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R3 2.93916 -0.00003 0.00000 -0.00009 -0.00009 2.93906 R4 2.85312 0.00004 0.00000 0.00012 0.00012 2.85324 R5 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R6 2.04960 0.00002 0.00000 0.00004 0.00004 2.04963 R7 2.85318 0.00002 0.00000 0.00006 0.00006 2.85324 R8 2.03274 0.00000 0.00000 0.00001 0.00001 2.03274 R9 2.48765 0.00001 0.00000 0.00001 0.00001 2.48766 R10 2.03272 0.00001 0.00000 0.00002 0.00002 2.03274 R11 2.48768 -0.00001 0.00000 -0.00001 -0.00002 2.48767 R12 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R13 2.03103 0.00000 0.00000 0.00001 0.00001 2.03103 R14 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03102 0.00001 0.00000 0.00002 0.00002 2.03104 A1 1.88412 0.00000 0.00001 -0.00005 -0.00004 1.88407 A2 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A3 1.91015 0.00001 0.00000 0.00007 0.00008 1.91023 A4 1.89035 -0.00001 0.00000 -0.00008 -0.00008 1.89027 A5 1.91754 0.00000 0.00000 0.00001 0.00000 1.91754 A6 1.96152 0.00000 -0.00001 0.00005 0.00004 1.96156 A7 1.89040 -0.00001 0.00000 -0.00012 -0.00012 1.89028 A8 1.89836 0.00000 0.00000 0.00009 0.00009 1.89846 A9 1.96149 0.00000 -0.00001 0.00004 0.00003 1.96153 A10 1.88410 0.00000 0.00001 -0.00004 -0.00003 1.88407 A11 1.91765 0.00000 0.00000 -0.00009 -0.00009 1.91756 A12 1.91011 0.00001 0.00001 0.00010 0.00011 1.91022 A13 2.02525 0.00000 0.00001 -0.00002 -0.00001 2.02523 A14 2.17162 0.00001 -0.00001 0.00004 0.00003 2.17165 A15 2.08628 -0.00001 0.00000 -0.00002 -0.00002 2.08626 A16 2.02526 0.00000 0.00000 -0.00002 -0.00002 2.02524 A17 2.17163 0.00000 0.00000 0.00001 0.00001 2.17164 A18 2.08626 0.00000 0.00000 0.00001 0.00001 2.08627 A19 2.12695 0.00001 0.00000 0.00005 0.00004 2.12699 A20 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12665 A21 2.02957 -0.00001 0.00001 -0.00004 -0.00003 2.02954 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12700 A23 2.12663 0.00000 0.00000 0.00002 0.00002 2.12665 A24 2.02956 0.00000 0.00000 -0.00003 -0.00003 2.02953 D1 1.10748 0.00001 -0.00003 -0.00015 -0.00018 1.10730 D2 -0.93607 0.00001 -0.00004 -0.00009 -0.00013 -0.93620 D3 -3.05388 0.00000 -0.00004 -0.00031 -0.00035 -3.05423 D4 -3.13213 0.00000 -0.00002 -0.00025 -0.00028 -3.13240 D5 1.10751 0.00000 -0.00003 -0.00020 -0.00023 1.10729 D6 -1.01030 -0.00001 -0.00003 -0.00042 -0.00045 -1.01075 D7 -1.01045 0.00000 -0.00003 -0.00027 -0.00031 -1.01076 D8 -3.05400 0.00000 -0.00004 -0.00021 -0.00025 -3.05426 D9 1.11137 -0.00001 -0.00004 -0.00043 -0.00048 1.11089 D10 2.94979 0.00000 0.00006 -0.00025 -0.00018 2.94961 D11 -0.20109 0.00000 0.00006 -0.00040 -0.00034 -0.20143 D12 0.88391 0.00000 0.00005 -0.00023 -0.00018 0.88373 D13 -2.26697 0.00000 0.00005 -0.00039 -0.00034 -2.26731 D14 -1.22217 0.00000 0.00006 -0.00017 -0.00011 -1.22227 D15 1.91013 0.00000 0.00006 -0.00032 -0.00026 1.90987 D16 -1.22272 0.00001 0.00004 0.00023 0.00027 -1.22245 D17 1.90946 0.00001 0.00004 0.00021 0.00025 1.90971 D18 0.88348 0.00000 0.00003 0.00005 0.00008 0.88356 D19 -2.26752 0.00000 0.00003 0.00003 0.00006 -2.26746 D20 2.94939 0.00000 0.00004 0.00002 0.00005 2.94944 D21 -0.20162 0.00000 0.00004 -0.00001 0.00003 -0.20159 D22 -3.12792 0.00000 0.00002 0.00006 0.00007 -3.12785 D23 0.01744 0.00001 -0.00002 0.00030 0.00027 0.01772 D24 0.00407 0.00000 0.00001 -0.00010 -0.00009 0.00399 D25 -3.13374 0.00000 -0.00002 0.00014 0.00011 -3.13363 D26 -3.12780 0.00000 0.00000 0.00000 0.00000 -3.12780 D27 0.01769 0.00000 -0.00001 -0.00001 -0.00002 0.01767 D28 0.00407 0.00000 0.00000 -0.00002 -0.00002 0.00405 D29 -3.13362 0.00000 0.00000 -0.00003 -0.00004 -3.13366 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.407403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0846 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9519 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7728 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4437 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.309 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8671 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.3869 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3121 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7683 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.3851 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9511 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.8732 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.4415 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.0381 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.4245 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.5352 -DE/DX = 0.0 ! ! A16 A(4,9,10) 116.039 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.425 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5339 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8652 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8485 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2859 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8674 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8468 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2855 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.4541 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -53.6327 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -174.9744 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.4576 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 63.4557 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -57.886 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -57.8947 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -174.9815 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 63.6768 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 169.0106 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -11.5218 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 50.6445 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -129.8879 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -70.025 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 109.4426 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -70.0567 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 109.4041 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 50.6199 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -129.9193 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 168.9874 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -11.5518 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.2167 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 0.9995 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 0.2334 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.5503 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -179.2097 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 1.0136 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.2335 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.5432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124402 0.073925 0.012526 2 1 0 -0.143644 -0.008916 1.093797 3 1 0 0.909785 0.188284 -0.295826 4 6 0 -0.673945 -1.245677 -0.600433 5 1 0 -1.710996 -1.355204 -0.300056 6 1 0 -0.116769 -2.080219 -0.188790 7 6 0 -0.923372 1.282177 -0.413261 8 1 0 -0.826488 1.572924 -1.444358 9 6 0 -0.570889 -1.266682 -2.106603 10 1 0 -1.229653 -0.599897 -2.634326 11 6 0 -1.714519 1.969639 0.383243 12 1 0 -2.273977 2.816306 0.033374 13 1 0 -1.833532 1.716368 1.420946 14 6 0 0.263338 -2.026208 -2.784953 15 1 0 0.310668 -1.999012 -3.856998 16 1 0 0.932505 -2.710652 -2.296202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084611 0.000000 3 H 1.085219 1.754894 0.000000 4 C 1.555334 2.163611 2.158061 0.000000 5 H 2.158100 2.492371 3.041524 1.085218 0.000000 6 H 2.163544 2.436401 2.492263 1.084600 1.754875 7 C 1.509808 2.132163 2.137956 2.547016 2.754804 8 H 2.205092 3.067691 2.500199 2.946182 3.265841 9 C 2.547015 3.465123 2.754675 1.509838 2.138058 10 H 2.946428 3.927796 3.266038 2.205122 2.500200 11 C 2.501926 2.624350 3.243660 3.519754 3.394332 12 H 3.484503 3.693873 4.141402 4.411521 4.222513 13 H 2.757244 2.437080 3.578846 3.768863 3.522985 14 C 3.519487 4.390877 3.393762 2.501970 3.243910 15 H 4.411299 5.355114 4.221984 3.484565 4.141672 16 H 3.768440 4.466493 3.522194 2.757257 3.579097 6 7 8 9 10 6 H 0.000000 7 C 3.465069 0.000000 8 H 3.927545 1.075678 0.000000 9 C 2.132153 3.080314 2.926988 0.000000 10 H 3.067656 2.927310 2.509924 1.075669 0.000000 11 C 4.391056 1.316410 2.070292 4.240400 3.992910 12 H 5.355265 2.092168 2.413486 4.914346 4.458439 13 H 4.466834 2.093139 3.040507 4.789202 4.709033 14 C 2.624397 4.240120 3.992326 1.316424 2.070283 15 H 3.693920 4.914100 4.457879 2.092208 2.413511 16 H 2.437130 4.788781 4.708367 2.093130 3.040484 11 12 13 14 15 11 C 0.000000 12 H 1.073428 0.000000 13 H 1.074773 1.824613 0.000000 14 C 5.469568 6.150681 6.007773 0.000000 15 H 6.150709 6.708403 6.801348 1.073434 0.000000 16 H 6.007602 6.801155 6.408327 1.074768 1.824609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597579 0.747368 -0.497584 2 1 0 -1.162241 1.663874 -0.365089 3 1 0 -0.200291 0.742296 -1.507454 4 6 0 0.597635 0.747523 0.497669 5 1 0 0.200402 0.742841 1.507560 6 1 0 1.162263 1.663982 0.364796 7 6 0 -1.510675 -0.438603 -0.299469 8 1 0 -1.110281 -1.395546 -0.584120 9 6 0 1.510781 -0.438490 0.299813 10 1 0 1.110631 -1.395312 0.585182 11 6 0 -2.727751 -0.366039 0.196913 12 1 0 -3.337837 -1.238923 0.331510 13 1 0 -3.167078 0.571034 0.486783 14 6 0 2.727594 -0.366109 -0.197280 15 1 0 3.337695 -1.239007 -0.331765 16 1 0 3.166712 0.570862 -0.487773 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9389804 1.6562188 1.5526358 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16801 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05164 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65879 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53461 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33534 0.34622 0.36223 0.37546 Alpha virt. eigenvalues -- 0.38049 0.39774 0.45084 0.49787 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61658 0.85083 0.89123 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98750 1.01038 1.02240 1.03407 Alpha virt. eigenvalues -- 1.09216 1.09384 1.11381 1.11961 1.13218 Alpha virt. eigenvalues -- 1.19802 1.20941 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43668 1.45673 1.63143 1.64854 1.67814 Alpha virt. eigenvalues -- 1.72746 1.76912 1.99123 2.09028 2.35754 Alpha virt. eigenvalues -- 2.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452952 0.391618 0.382235 0.249712 -0.048010 -0.039394 2 H 0.391618 0.496405 -0.022048 -0.039385 -0.000589 -0.002240 3 H 0.382235 -0.022048 0.503010 -0.048019 0.003400 -0.000590 4 C 0.249712 -0.039385 -0.048019 5.452921 0.382235 0.391614 5 H -0.048010 -0.000589 0.003400 0.382235 0.502993 -0.022051 6 H -0.039394 -0.002240 -0.000590 0.391614 -0.022051 0.496413 7 C 0.269531 -0.050752 -0.046034 -0.089720 -0.000135 0.003777 8 H -0.038323 0.002160 -0.000702 -0.000602 0.000242 -0.000032 9 C -0.089728 0.003776 -0.000135 0.269556 -0.046015 -0.050753 10 H -0.000599 -0.000032 0.000242 -0.038320 -0.000703 0.002160 11 C -0.081039 0.001130 0.001475 0.000615 0.001358 -0.000035 12 H 0.002589 0.000060 -0.000060 -0.000067 -0.000012 0.000001 13 H -0.001877 0.002310 0.000056 0.000052 0.000085 -0.000002 14 C 0.000614 -0.000035 0.001360 -0.081036 0.001477 0.001128 15 H -0.000067 0.000001 -0.000012 0.002588 -0.000060 0.000060 16 H 0.000052 -0.000002 0.000085 -0.001877 0.000056 0.002310 7 8 9 10 11 12 1 C 0.269531 -0.038323 -0.089728 -0.000599 -0.081039 0.002589 2 H -0.050752 0.002160 0.003776 -0.000032 0.001130 0.000060 3 H -0.046034 -0.000702 -0.000135 0.000242 0.001475 -0.000060 4 C -0.089720 -0.000602 0.269556 -0.038320 0.000615 -0.000067 5 H -0.000135 0.000242 -0.046015 -0.000703 0.001358 -0.000012 6 H 0.003777 -0.000032 -0.050753 0.002160 -0.000035 0.000001 7 C 5.292960 0.398316 0.000241 0.001725 0.541323 -0.051314 8 H 0.398316 0.454055 0.001727 0.000276 -0.041777 -0.001997 9 C 0.000241 0.001727 5.292945 0.398317 0.000114 0.000002 10 H 0.001725 0.000276 0.398317 0.454062 0.000110 -0.000002 11 C 0.541323 -0.041777 0.000114 0.000110 5.196557 0.396487 12 H -0.051314 -0.001997 0.000002 -0.000002 0.396487 0.466165 13 H -0.054867 0.002279 0.000000 0.000000 0.399743 -0.021690 14 C 0.000114 0.000110 0.541312 -0.041782 0.000000 0.000000 15 H 0.000002 -0.000002 -0.051307 -0.001997 0.000000 0.000000 16 H 0.000000 0.000000 -0.054869 0.002280 0.000000 0.000000 13 14 15 16 1 C -0.001877 0.000614 -0.000067 0.000052 2 H 0.002310 -0.000035 0.000001 -0.000002 3 H 0.000056 0.001360 -0.000012 0.000085 4 C 0.000052 -0.081036 0.002588 -0.001877 5 H 0.000085 0.001477 -0.000060 0.000056 6 H -0.000002 0.001128 0.000060 0.002310 7 C -0.054867 0.000114 0.000002 0.000000 8 H 0.002279 0.000110 -0.000002 0.000000 9 C 0.000000 0.541312 -0.051307 -0.054869 10 H 0.000000 -0.041782 -0.001997 0.002280 11 C 0.399743 0.000000 0.000000 0.000000 12 H -0.021690 0.000000 0.000000 0.000000 13 H 0.469882 0.000000 0.000000 0.000000 14 C 0.000000 5.196568 0.396484 0.399741 15 H 0.000000 0.396484 0.466156 -0.021690 16 H 0.000000 0.399741 -0.021690 0.469885 Mulliken atomic charges: 1 1 C -0.450264 2 H 0.217624 3 H 0.225739 4 C -0.450267 5 H 0.225730 6 H 0.217634 7 C -0.215165 8 H 0.224267 9 C -0.215185 10 H 0.224262 11 C -0.416060 12 H 0.209839 13 H 0.204028 14 C -0.416055 15 H 0.209845 16 H 0.204029 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006902 2 H 0.000000 3 H 0.000000 4 C -0.006903 5 H 0.000000 6 H 0.000000 7 C 0.009101 8 H 0.000000 9 C 0.009077 10 H 0.000000 11 C -0.002193 12 H 0.000000 13 H 0.000000 14 C -0.002181 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5657 ZZ= -41.5247 XY= -0.0009 XZ= -2.1782 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4108 ZZ= -2.5482 XY= -0.0009 XZ= -2.1782 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0049 YYY= -1.6801 ZZZ= 0.0008 XYY= -0.0002 XXY= -0.4875 XXZ= -0.0047 XZZ= 0.0032 YZZ= 1.2947 YYZ= 0.0010 XYZ= -0.7478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4562 YYYY= -147.2665 ZZZZ= -92.3581 XXXY= -0.0115 XXXZ= -35.2075 YYYX= -0.0018 YYYZ= -0.0037 ZZZX= -2.2364 ZZZY= -0.0010 XXYY= -156.3784 XXZZ= -180.4346 YYZZ= -42.6957 XXYZ= -0.0051 YYXZ= -1.9383 ZZXY= -0.0009 N-N= 2.164677174171D+02 E-N=-9.711226193435D+02 KE= 2.312816897533D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08461116 B2=1.08521933 B3=1.55533395 B4=1.08521775 B5=1.08459977 B6=1.50980782 B7=1.07567757 B8=1.5098377 B9=1.07566868 B10=1.31641023 B11=1.073428 B12=1.07477338 B13=1.31642449 B14=1.07343375 B15=1.07476801 A1=107.9518542 A2=108.77284017 A3=108.31208194 A4=108.76830167 A5=112.38688954 A6=116.03814572 A7=112.38512714 A8=116.03900114 A9=124.42454954 A10=121.86521267 A11=121.848539 A12=124.42497232 A13=121.86735598 A14=121.84681816 D1=117.3158688 D2=63.45407928 D3=-53.63266844 D4=-174.98147982 D5=-70.02501723 D6=63.67680172 D7=-70.05667398 D8=109.4425542 D9=-179.21673621 D10=0.99951396 D11=109.40414879 D12=-179.20973513 D13=1.0135822 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Feb-2009|0||# opt rhf/3-21 g geom=connectivity||Title Card Required||0,1|C,-0.1244019864,0.073924 7112,0.0125255056|H,-0.1436437547,-0.0089164123,1.0937971938|H,0.90978 48306,0.1882839073,-0.2958259061|C,-0.6739450797,-1.2456766392,-0.6004 331852|H,-1.7109961834,-1.355204131,-0.3000562477|H,-0.1167690185,-2.0 802193266,-0.1887901435|C,-0.9233716023,1.2821769296,-0.4132605772|H,- 0.8264876198,1.5729241448,-1.4443579468|C,-0.5708892655,-1.2666816596, -2.1066032212|H,-1.2296525587,-0.5998965812,-2.634326336|C,-1.71451865 1,1.9696387408,0.3832433427|H,-2.2739774105,2.8163055935,0.0333736437| H,-1.8335323684,1.7163680891,1.4209463536|C,0.2633375312,-2.0262082442 ,-2.78495302|H,0.3106684142,-1.9990117779,-3.8569978626|H,0.9325051065 ,-2.710651871,-2.2962015966||Version=IA32W-G03RevE.01|State=1-A|HF=-23 1.6915303|RMSD=6.825e-009|RMSF=1.137e-005|Thermal=0.|Dipole=0.0147888, -0.0252553,0.0410066|PG=C01 [X(C6H10)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 17 18:08:13 2009.