Entering Link 1 = C:\G03W\l1.exe PID= 2060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2010 ****************************************** %chk=Rachael_hexadiene_gauche_opt2 %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- New Hexadiene Optimisation Gauche --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 H 12 B13 9 A12 6 D11 0 C 12 B14 9 A13 6 D12 0 H 15 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 2.50902 B12 1.07 B13 1.07 B14 1.3552 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 132.57446 A11 87.88948 A12 152.11052 A13 32.11052 A14 120. D1 180. D2 -180. D3 0. D4 -150. D5 -30. D6 90. D7 -180. D8 -60. D9 41.48186 D10 -140.19691 D11 39.8024 D12 39.80289 D13 -180. 5 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,15) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,15) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,15) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,15) 109.4712 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(9,15,12) 120.0 estimate D2E/DX2 ! ! A23 A(9,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,15) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,15) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,15) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,15,12) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,15,16) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,15,12) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,15,16) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,15,12) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,15,16) 150.0 estimate D2E/DX2 ! ! D26 D(13,12,15,9) 0.0002 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -179.9998 estimate D2E/DX2 ! ! D28 D(14,12,15,9) 179.9997 estimate D2E/DX2 ! ! D29 D(14,12,15,16) -0.0003 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 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -2.047289 0.504403 -2.574267 8 1 0 -0.299986 0.504403 -2.574267 9 6 0 -1.173638 -1.451926 -2.730933 10 1 0 -1.173638 -1.451926 -3.800933 11 1 0 -0.299986 -1.956329 -2.374267 12 6 0 -2.397482 -3.513713 -1.991733 13 1 0 -1.497331 -4.064011 -2.170063 14 1 0 -3.271132 -4.018115 -1.635063 15 6 0 -2.431042 -2.177889 -2.217600 16 1 0 -3.331192 -1.627590 -2.039267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.308098 4.234691 3.367701 2.514809 3.109057 10 H 4.234691 5.216465 4.145553 3.444314 4.043534 11 H 3.091012 3.972428 2.952076 2.732978 3.471114 12 C 4.696924 5.241021 5.051542 3.946000 3.981683 13 H 4.844312 5.408899 5.006524 4.341475 4.581522 14 H 5.433137 5.844905 5.914113 4.632652 4.443374 15 C 3.946000 4.632654 4.341477 2.948875 3.026256 16 H 4.231371 4.838742 4.800110 3.026256 2.785952 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 3.727598 4.075197 4.569911 2.509019 3.003658 13 H 4.077158 4.619116 4.739981 2.691159 3.096369 14 H 4.569910 4.778395 5.492083 3.490808 3.959268 15 C 2.514809 2.732978 3.444314 1.540000 2.148263 16 H 2.708485 2.545589 3.744306 2.272510 2.790944 11 12 13 14 15 11 H 0.000000 12 C 2.640315 0.000000 13 H 2.432623 1.070000 0.000000 14 H 3.691218 1.070000 1.853294 0.000000 15 C 2.148263 1.355200 2.105120 2.105120 0.000000 16 H 3.067328 2.105120 3.052261 2.425200 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266294 -0.874746 -0.358288 2 1 0 2.715658 -1.818886 -0.131191 3 1 0 2.478523 -0.391268 -1.288937 4 6 0 1.428358 -0.291300 0.532790 5 1 0 1.216128 -0.774778 1.463439 6 6 0 0.781610 1.067555 0.205940 7 1 0 0.611036 1.608778 1.113069 8 1 0 1.434884 1.630290 -0.427671 9 6 0 -0.559865 0.837536 -0.514571 10 1 0 -1.009229 1.781676 -0.741668 11 1 0 -0.389291 0.296314 -1.421699 12 6 0 -2.425272 -0.799624 -0.146958 13 1 0 -2.502474 -0.890042 -1.210332 14 1 0 -3.078543 -1.362362 0.486653 15 6 0 -1.500091 0.027619 0.397355 16 1 0 -1.422887 0.118035 1.460729 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4925327 1.9899857 1.7622532 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 217.7281817039 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) = -231.680858638 A.U. after 12 cycles Convg = 0.3576D-08 -V/T = 2.0024 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 -- -11.17639 -11.17595 -11.16550 -11.16487 -11.15831 Alpha occ. eigenvalues -- -11.15830 -1.09513 -1.03634 -0.96960 -0.85892 Alpha occ. eigenvalues -- -0.77314 -0.74476 -0.65571 -0.62560 -0.60506 Alpha occ. eigenvalues -- -0.58588 -0.55843 -0.52552 -0.49781 -0.48066 Alpha occ. eigenvalues -- -0.46472 -0.35183 -0.34956 Alpha virt. eigenvalues -- 0.16555 0.19873 0.28005 0.28971 0.30740 Alpha virt. eigenvalues -- 0.32493 0.33254 0.35845 0.36481 0.37493 Alpha virt. eigenvalues -- 0.38956 0.39705 0.45126 0.48683 0.50852 Alpha virt. eigenvalues -- 0.56480 0.57875 0.85140 0.93432 0.94168 Alpha virt. eigenvalues -- 0.95535 0.96291 1.01740 1.02313 1.02921 Alpha virt. eigenvalues -- 1.07358 1.08227 1.10031 1.10210 1.17000 Alpha virt. eigenvalues -- 1.19156 1.19565 1.29178 1.32140 1.34992 Alpha virt. eigenvalues -- 1.36423 1.38454 1.39944 1.40539 1.44120 Alpha virt. eigenvalues -- 1.45864 1.47551 1.57993 1.63222 1.67571 Alpha virt. eigenvalues -- 1.74752 1.77434 1.97675 2.12990 2.27685 Alpha virt. eigenvalues -- 2.54515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218585 0.394571 0.400320 0.529086 -0.038836 -0.089307 2 H 0.394571 0.462510 -0.019009 -0.050157 -0.001316 0.002493 3 H 0.400320 -0.019009 0.466536 -0.054660 0.001969 -0.001960 4 C 0.529086 -0.050157 -0.054660 5.302711 0.399599 0.276474 5 H -0.038836 -0.001316 0.001969 0.399599 0.441858 -0.031129 6 C -0.089307 0.002493 -0.001960 0.276474 -0.031129 5.453878 7 H 0.002746 -0.000054 0.000057 -0.044382 -0.001199 0.386913 8 H -0.000678 0.000045 0.001603 -0.043257 0.001592 0.395626 9 C 0.000466 -0.000051 0.000183 -0.101653 0.000625 0.246636 10 H -0.000043 0.000001 -0.000005 0.004618 -0.000024 -0.043853 11 H 0.002927 -0.000019 0.000366 -0.001137 0.000069 -0.041643 12 C -0.000076 -0.000001 -0.000001 -0.000052 0.000033 0.002681 13 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000015 14 H 0.000001 0.000000 0.000000 0.000001 0.000000 -0.000077 15 C 0.000089 -0.000004 -0.000002 -0.001981 0.001023 -0.088133 16 H 0.000026 0.000000 0.000001 0.000417 0.000346 -0.002308 7 8 9 10 11 12 1 C 0.002746 -0.000678 0.000466 -0.000043 0.002927 -0.000076 2 H -0.000054 0.000045 -0.000051 0.000001 -0.000019 -0.000001 3 H 0.000057 0.001603 0.000183 -0.000005 0.000366 -0.000001 4 C -0.044382 -0.043257 -0.101653 0.004618 -0.001137 -0.000052 5 H -0.001199 0.001592 0.000625 -0.000024 0.000069 0.000033 6 C 0.386913 0.395626 0.246636 -0.043853 -0.041643 0.002681 7 H 0.504329 -0.021685 -0.046167 -0.001253 0.003217 0.000018 8 H -0.021685 0.480614 -0.041660 -0.001274 -0.001245 -0.000061 9 C -0.046167 -0.041660 5.451472 0.381532 0.388697 -0.083174 10 H -0.001253 -0.001274 0.381532 0.501201 -0.021448 -0.001209 11 H 0.003217 -0.001245 0.388697 -0.021448 0.481654 -0.000341 12 C 0.000018 -0.000061 -0.083174 -0.001209 -0.000341 5.207441 13 H 0.000002 0.000000 -0.001467 0.000259 0.001593 0.400138 14 H 0.000001 0.000000 0.002625 -0.000059 0.000062 0.393966 15 C -0.001832 0.003856 0.271200 -0.046468 -0.045334 0.541767 16 H 0.001889 0.000028 -0.033591 0.001063 0.001740 -0.038779 13 14 15 16 1 C -0.000001 0.000001 0.000089 0.000026 2 H 0.000000 0.000000 -0.000004 0.000000 3 H 0.000000 0.000000 -0.000002 0.000001 4 C -0.000001 0.000001 -0.001981 0.000417 5 H 0.000000 0.000000 0.001023 0.000346 6 C 0.000015 -0.000077 -0.088133 -0.002308 7 H 0.000002 0.000001 -0.001832 0.001889 8 H 0.000000 0.000000 0.003856 0.000028 9 C -0.001467 0.002625 0.271200 -0.033591 10 H 0.000259 -0.000059 -0.046468 0.001063 11 H 0.001593 0.000062 -0.045334 0.001740 12 C 0.400138 0.393966 0.541767 -0.038779 13 H 0.462335 -0.018978 -0.053872 0.001994 14 H -0.018978 0.466312 -0.051238 -0.001309 15 C -0.053872 -0.051238 5.291704 0.398443 16 H 0.001994 -0.001309 0.398443 0.450359 Mulliken atomic charges: 1 1 C -0.419877 2 H 0.210991 3 H 0.204602 4 C -0.215624 5 H 0.225390 6 C -0.466303 7 H 0.217401 8 H 0.226494 9 C -0.435672 10 H 0.226963 11 H 0.230842 12 C -0.422351 13 H 0.207985 14 H 0.208694 15 C -0.219218 16 H 0.219682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004284 2 H 0.000000 3 H 0.000000 4 C 0.009767 5 H 0.000000 6 C -0.022408 7 H 0.000000 8 H 0.000000 9 C 0.022132 10 H 0.000000 11 H 0.000000 12 C -0.005671 13 H 0.000000 14 H 0.000000 15 C 0.000464 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 751.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0163 Y= 0.3213 Z= 0.0526 Tot= 0.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3876 YY= -39.0272 ZZ= -36.4434 XY= 0.3824 XZ= -1.0654 YZ= -0.6964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4348 YY= -0.0745 ZZ= 2.5093 XY= 0.3824 XZ= -1.0654 YZ= -0.6964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6450 YYY= 1.7543 ZZZ= 0.7968 XYY= 2.1071 XXY= -8.3022 XXZ= -4.0015 XZZ= -1.2956 YZZ= -0.5211 YYZ= 0.6926 XYZ= -0.9056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.3407 YYYY= -209.0589 ZZZZ= -107.4142 XXXY= 10.6490 XXXZ= -13.9770 YYYX= -6.2634 YYYZ= -3.5806 ZZZX= -1.7808 ZZZY= -0.0343 XXYY= -142.6909 XXZZ= -131.8119 YYZZ= -53.4328 XXYZ= -3.5053 YYXZ= 0.3587 ZZXY= 2.3202 N-N= 2.177281817039D+02 E-N=-9.735845095549D+02 KE= 2.311223926466D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050876631 0.000331639 -0.021046286 2 1 0.005350732 -0.001156525 0.001941172 3 1 0.004478791 0.001067169 0.002884964 4 6 0.053798935 0.005948191 0.007460354 5 1 -0.003240486 -0.001045777 -0.001550274 6 6 -0.001522096 -0.010788138 0.023039239 7 1 -0.006998024 0.006138093 -0.005810584 8 1 0.006384916 0.006918970 -0.002688389 9 6 -0.028515611 0.006503745 0.011553476 10 1 0.000651110 -0.000642637 -0.011932203 11 1 0.006564283 -0.004633197 0.001745131 12 6 -0.009321401 0.053667064 -0.006465604 13 1 -0.000217719 -0.004853446 0.001814537 14 1 0.000789454 -0.005761277 0.000215270 15 6 0.023669398 -0.056147974 0.000765650 16 1 -0.000995652 0.004454100 -0.001926453 ------------------------------------------------------------------- Cartesian Forces: Max 0.056147974 RMS 0.017658329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043657912 RMS 0.009066182 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48009861D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06148462 RMS(Int)= 0.00140724 Iteration 2 RMS(Cart)= 0.00224664 RMS(Int)= 0.00013505 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00013504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00194 0.00000 0.00501 0.00501 2.02702 R2 2.02201 0.00244 0.00000 0.00629 0.00629 2.02830 R3 2.56096 -0.04366 0.00000 -0.07879 -0.07879 2.48217 R4 2.02201 0.00203 0.00000 0.00525 0.00525 2.02725 R5 2.91018 -0.01031 0.00000 -0.03437 -0.03437 2.87581 R6 2.02201 0.01054 0.00000 0.02724 0.02724 2.04925 R7 2.02201 0.00937 0.00000 0.02421 0.02421 2.04622 R8 2.91018 0.00840 0.00000 0.02800 0.02800 2.93818 R9 2.02201 0.01193 0.00000 0.03082 0.03082 2.05283 R10 2.02201 0.00813 0.00000 0.02099 0.02099 2.04300 R11 2.91018 -0.00916 0.00000 -0.03054 -0.03054 2.87964 R12 2.02201 0.00201 0.00000 0.00519 0.00519 2.02720 R13 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 R14 2.56096 -0.04339 0.00000 -0.07831 -0.07831 2.48264 R15 2.02201 0.00281 0.00000 0.00725 0.00725 2.02926 A1 2.09440 -0.00680 0.00000 -0.03890 -0.03890 2.05549 A2 2.09440 0.00402 0.00000 0.02299 0.02299 2.11739 A3 2.09440 0.00278 0.00000 0.01591 0.01590 2.11030 A4 2.09440 -0.00312 0.00000 -0.00890 -0.00899 2.08540 A5 2.09440 0.01223 0.00000 0.05208 0.05199 2.14639 A6 2.09440 -0.00911 0.00000 -0.04318 -0.04326 2.05114 A7 1.91063 -0.00001 0.00000 0.01046 0.01038 1.92102 A8 1.91063 -0.00391 0.00000 -0.02085 -0.02116 1.88947 A9 1.91063 0.00690 0.00000 0.03595 0.03574 1.94638 A10 1.91063 -0.00064 0.00000 -0.02433 -0.02435 1.88629 A11 1.91063 -0.00310 0.00000 -0.01316 -0.01344 1.89719 A12 1.91063 0.00076 0.00000 0.01193 0.01201 1.92264 A13 1.91063 -0.00222 0.00000 -0.00283 -0.00292 1.90772 A14 1.91063 -0.00331 0.00000 -0.01174 -0.01180 1.89883 A15 1.91063 0.01213 0.00000 0.05744 0.05729 1.96792 A16 1.91063 0.00098 0.00000 -0.01483 -0.01512 1.89551 A17 1.91063 -0.00414 0.00000 -0.01593 -0.01634 1.89429 A18 1.91063 -0.00344 0.00000 -0.01211 -0.01228 1.89836 A19 2.09440 -0.00680 0.00000 -0.03891 -0.03891 2.05548 A20 2.09440 0.00272 0.00000 0.01553 0.01553 2.10992 A21 2.09440 0.00409 0.00000 0.02337 0.02337 2.11776 A22 2.09440 0.01561 0.00000 0.06649 0.06645 2.16084 A23 2.09440 -0.01170 0.00000 -0.05550 -0.05554 2.03886 A24 2.09440 -0.00392 0.00000 -0.01099 -0.01103 2.08337 D1 0.00000 0.00068 0.00000 0.01202 0.01188 0.01188 D2 3.14159 0.00134 0.00000 0.03665 0.03679 -3.10481 D3 3.14159 0.00060 0.00000 0.01014 0.01000 -3.13159 D4 0.00000 0.00127 0.00000 0.03477 0.03491 0.03491 D5 -2.61799 0.00157 0.00000 0.04497 0.04520 -2.57280 D6 -0.52360 -0.00161 0.00000 0.00881 0.00904 -0.51456 D7 1.57080 0.00116 0.00000 0.03267 0.03250 1.60329 D8 0.52360 0.00224 0.00000 0.06961 0.06964 0.59324 D9 2.61799 -0.00094 0.00000 0.03344 0.03348 2.65148 D10 -1.57080 0.00182 0.00000 0.05730 0.05694 -1.51385 D11 3.14159 0.00226 0.00000 0.04428 0.04420 -3.09739 D12 -1.04720 0.00007 0.00000 0.01720 0.01704 -1.03015 D13 1.04720 0.00126 0.00000 0.03035 0.03011 1.07731 D14 1.04720 -0.00005 0.00000 0.01751 0.01762 1.06482 D15 3.14159 -0.00224 0.00000 -0.00957 -0.00954 3.13205 D16 -1.04720 -0.00105 0.00000 0.00359 0.00353 -1.04367 D17 -1.04720 0.00216 0.00000 0.04806 0.04827 -0.99893 D18 1.04720 -0.00003 0.00000 0.02098 0.02111 1.06831 D19 3.14159 0.00117 0.00000 0.03414 0.03418 -3.10741 D20 -2.61799 0.00088 0.00000 0.04188 0.04191 -2.57609 D21 0.52360 0.00134 0.00000 0.05876 0.05862 0.58222 D22 1.57080 -0.00128 0.00000 0.01993 0.02017 1.59097 D23 -1.57080 -0.00083 0.00000 0.03681 0.03688 -1.53391 D24 -0.52360 0.00216 0.00000 0.05527 0.05525 -0.46835 D25 2.61799 0.00262 0.00000 0.07214 0.07197 2.68996 D26 0.00000 0.00096 0.00000 0.02609 0.02621 0.02621 D27 -3.14159 0.00051 0.00000 0.00921 0.00909 -3.13250 D28 3.14159 0.00069 0.00000 0.01958 0.01970 -3.12190 D29 0.00000 0.00024 0.00000 0.00270 0.00258 0.00257 Item Value Threshold Converged? Maximum Force 0.043658 0.000450 NO RMS Force 0.009066 0.000300 NO Maximum Displacement 0.208229 0.001800 NO RMS Displacement 0.061202 0.001200 NO Predicted change in Energy=-7.999627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019404 0.064816 0.010261 2 1 0 0.031613 0.052833 1.082779 3 1 0 0.962521 0.110190 -0.500140 4 6 0 -1.109356 0.023390 -0.660173 5 1 0 -2.039370 -0.012310 -0.126647 6 6 0 -1.169144 -0.008475 -2.180477 7 1 0 -2.054662 0.511479 -2.528989 8 1 0 -0.300865 0.511735 -2.565120 9 6 0 -1.202616 -1.466486 -2.719493 10 1 0 -1.199638 -1.447970 -3.805643 11 1 0 -0.315552 -1.983468 -2.380907 12 6 0 -2.433999 -3.533058 -2.020342 13 1 0 -1.540201 -4.115661 -2.132092 14 1 0 -3.326169 -4.041072 -1.708682 15 6 0 -2.429438 -2.239814 -2.251561 16 1 0 -3.336154 -1.678821 -2.123966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072654 0.000000 3 H 1.073330 1.837257 0.000000 4 C 1.313506 2.083400 2.079860 0.000000 5 H 2.064762 2.399151 3.027516 1.072777 0.000000 6 C 2.493462 3.477702 2.716912 1.521813 2.230588 7 H 3.308935 4.196160 3.657957 2.150420 2.458828 8 H 2.633420 3.691653 2.453879 2.126256 3.040259 9 C 3.360027 4.276555 3.478398 2.543468 3.088306 10 H 4.282022 5.259758 4.246074 3.473764 4.037484 11 H 3.166284 4.032885 3.090980 2.760169 3.455243 12 C 4.804918 5.344830 5.207746 4.031509 4.017148 13 H 4.949589 5.493844 5.175393 4.414059 4.594395 14 H 5.568298 5.985566 6.089861 4.746945 4.515485 15 C 4.052652 4.736119 4.482787 3.065490 3.103093 16 H 4.342231 4.962226 4.931123 3.162095 2.906577 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.082810 1.754169 0.000000 9 C 1.554817 2.162087 2.179529 0.000000 10 H 2.171230 2.490051 2.487395 1.086312 0.000000 11 H 2.160878 3.044864 2.502037 1.081108 1.760181 12 C 3.748091 4.094008 4.605149 2.505162 3.009740 13 H 4.124197 4.672539 4.810016 2.734434 3.167543 14 H 4.597519 4.797432 5.532992 3.487077 3.955193 15 C 2.563644 2.790527 3.492874 1.523840 2.134150 16 H 2.736637 2.569763 3.769103 2.225247 2.728741 11 12 13 14 15 11 H 0.000000 12 C 2.649350 0.000000 13 H 2.471420 1.072748 0.000000 14 H 3.708023 1.072930 1.836988 0.000000 15 C 2.133298 1.313759 2.079379 2.084076 0.000000 16 H 3.046780 2.064659 3.027161 2.398497 1.073838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334145 -0.843734 -0.329199 2 1 0 2.784029 -1.792443 -0.109788 3 1 0 2.601166 -0.365094 -1.252043 4 6 0 1.482916 -0.283753 0.499732 5 1 0 1.239357 -0.778007 1.420190 6 6 0 0.787320 1.037423 0.205529 7 1 0 0.621016 1.583722 1.127404 8 1 0 1.438535 1.630900 -0.423900 9 6 0 -0.581967 0.816937 -0.497248 10 1 0 -1.025361 1.780876 -0.730263 11 1 0 -0.416830 0.280794 -1.421410 12 6 0 -2.466390 -0.792503 -0.130522 13 1 0 -2.539065 -0.963831 -1.187004 14 1 0 -3.150381 -1.316205 0.509064 15 6 0 -1.563595 0.026583 0.359396 16 1 0 -1.507037 0.173576 1.421621 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8251570 1.9057954 1.6990604 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 217.4436443159 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) = -231.688748018 A.U. after 12 cycles Convg = 0.2268D-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 -0.000610621 0.000668150 0.001183559 2 1 0.002473060 0.000406862 0.000259679 3 1 0.002471307 0.000102191 0.002026707 4 6 -0.000858983 -0.000889550 -0.006216820 5 1 -0.002311458 -0.001573046 -0.000715423 6 6 -0.002350095 -0.002806478 0.006060324 7 1 0.000173865 0.001304672 -0.000342514 8 1 0.000126906 -0.001347175 -0.003351051 9 6 -0.005903864 0.001046613 0.003807280 10 1 0.001029423 0.001523630 -0.000260737 11 1 0.002133556 -0.000450188 -0.001563204 12 6 -0.000604641 0.000898397 0.001307394 13 1 -0.000344632 -0.003154343 0.000855062 14 1 0.000975645 -0.002014060 -0.000244934 15 6 0.004899184 0.003875832 -0.001253696 16 1 -0.001298652 0.002408494 -0.001551626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006216820 RMS 0.002339308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005532444 RMS 0.001864780 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.86D-01 RLast= 2.84D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00238 0.01240 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02699 0.03988 Eigenvalues --- 0.04088 0.05290 0.05323 0.09058 0.09241 Eigenvalues --- 0.12735 0.12790 0.14617 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16024 0.20904 0.21980 Eigenvalues --- 0.22001 0.22830 0.27833 0.28519 0.29052 Eigenvalues --- 0.36705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37471 Eigenvalues --- 0.53920 0.619661000.000001000.000001000.00000 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=-2.67484486D-03. Quartic linear search produced a step of 0.04720. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.08677663 RMS(Int)= 0.00375894 Iteration 2 RMS(Cart)= 0.00505660 RMS(Int)= 0.00002146 Iteration 3 RMS(Cart)= 0.00001174 RMS(Int)= 0.00001995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02702 0.00028 0.00024 0.00073 0.00097 2.02799 R2 2.02830 0.00121 0.00030 0.00267 0.00297 2.03127 R3 2.48217 0.00553 -0.00372 0.00539 0.00167 2.48384 R4 2.02725 0.00170 0.00025 0.00364 0.00389 2.03114 R5 2.87581 -0.00344 -0.00162 -0.01020 -0.01183 2.86398 R6 2.04925 0.00059 0.00129 0.00205 0.00333 2.05258 R7 2.04622 0.00064 0.00114 0.00206 0.00320 2.04942 R8 2.93818 -0.00428 0.00132 -0.01057 -0.00925 2.92893 R9 2.05283 0.00029 0.00145 0.00153 0.00299 2.05582 R10 2.04300 0.00148 0.00099 0.00366 0.00465 2.04765 R11 2.87964 -0.00421 -0.00144 -0.01216 -0.01360 2.86604 R12 2.02720 0.00134 0.00025 0.00290 0.00314 2.03034 R13 2.02754 0.00007 0.00026 0.00031 0.00058 2.02812 R14 2.48264 0.00454 -0.00370 0.00400 0.00031 2.48295 R15 2.02926 0.00217 0.00034 0.00467 0.00501 2.03427 A1 2.05549 -0.00368 -0.00184 -0.01845 -0.02029 2.03520 A2 2.11739 0.00136 0.00109 0.00705 0.00813 2.12552 A3 2.11030 0.00232 0.00075 0.01141 0.01215 2.12245 A4 2.08540 0.00027 -0.00042 0.00300 0.00258 2.08798 A5 2.14639 0.00317 0.00245 0.01245 0.01490 2.16128 A6 2.05114 -0.00344 -0.00204 -0.01545 -0.01749 2.03365 A7 1.92102 0.00004 0.00049 0.00116 0.00164 1.92266 A8 1.88947 0.00272 -0.00100 0.01878 0.01778 1.90726 A9 1.94638 -0.00122 0.00169 -0.00200 -0.00030 1.94607 A10 1.88629 -0.00051 -0.00115 -0.00592 -0.00714 1.87914 A11 1.89719 0.00081 -0.00063 0.00025 -0.00042 1.89677 A12 1.92264 -0.00184 0.00057 -0.01249 -0.01195 1.91069 A13 1.90772 -0.00026 -0.00014 -0.00804 -0.00819 1.89953 A14 1.89883 0.00041 -0.00056 0.00157 0.00099 1.89983 A15 1.96792 -0.00253 0.00270 -0.00587 -0.00318 1.96474 A16 1.89551 -0.00089 -0.00071 -0.00731 -0.00808 1.88743 A17 1.89429 0.00147 -0.00077 0.00525 0.00444 1.89873 A18 1.89836 0.00184 -0.00058 0.01430 0.01370 1.91205 A19 2.05548 -0.00353 -0.00184 -0.01772 -0.01956 2.03592 A20 2.10992 0.00255 0.00073 0.01246 0.01319 2.12311 A21 2.11776 0.00098 0.00110 0.00529 0.00639 2.12415 A22 2.16084 0.00269 0.00314 0.01119 0.01431 2.17516 A23 2.03886 -0.00321 -0.00262 -0.01504 -0.01767 2.02119 A24 2.08337 0.00051 -0.00052 0.00374 0.00320 2.08657 D1 0.01188 -0.00028 0.00056 -0.00675 -0.00620 0.00568 D2 -3.10481 -0.00025 0.00174 -0.00671 -0.00496 -3.10977 D3 -3.13159 0.00000 0.00047 0.00058 0.00104 -3.13055 D4 0.03491 0.00004 0.00165 0.00062 0.00228 0.03718 D5 -2.57280 0.00053 0.00213 0.11203 0.11416 -2.45864 D6 -0.51456 0.00154 0.00043 0.11660 0.11704 -0.39753 D7 1.60329 0.00029 0.00153 0.11225 0.11378 1.71708 D8 0.59324 0.00052 0.00329 0.11183 0.11511 0.70835 D9 2.65148 0.00152 0.00158 0.11640 0.11799 2.76946 D10 -1.51385 0.00027 0.00269 0.11206 0.11473 -1.39912 D11 -3.09739 0.00001 0.00209 0.02640 0.02849 -3.06890 D12 -1.03015 -0.00097 0.00080 0.01387 0.01468 -1.01548 D13 1.07731 0.00000 0.00142 0.02920 0.03061 1.10792 D14 1.06482 0.00019 0.00083 0.02606 0.02692 1.09174 D15 3.13205 -0.00079 -0.00045 0.01353 0.01310 -3.13803 D16 -1.04367 0.00018 0.00017 0.02887 0.02904 -1.01463 D17 -0.99893 0.00140 0.00228 0.04036 0.04263 -0.95630 D18 1.06831 0.00041 0.00100 0.02783 0.02881 1.09712 D19 -3.10741 0.00139 0.00161 0.04317 0.04475 -3.06266 D20 -2.57609 0.00041 0.00198 0.11329 0.11527 -2.46081 D21 0.58222 0.00055 0.00277 0.12104 0.12377 0.70599 D22 1.59097 0.00136 0.00095 0.12359 0.12459 1.71555 D23 -1.53391 0.00150 0.00174 0.13134 0.13308 -1.40083 D24 -0.46835 0.00056 0.00261 0.12136 0.12398 -0.34437 D25 2.68996 0.00071 0.00340 0.12911 0.13248 2.82243 D26 0.02621 0.00026 0.00124 0.00849 0.00976 0.03597 D27 -3.13250 0.00007 0.00043 0.00038 0.00078 -3.13172 D28 -3.12190 0.00040 0.00093 0.01216 0.01312 -3.10878 D29 0.00257 0.00022 0.00012 0.00406 0.00415 0.00672 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.366257 0.001800 NO RMS Displacement 0.087260 0.001200 NO Predicted change in Energy=-1.547161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042973 0.102249 0.019840 2 1 0 0.071582 0.059156 1.091760 3 1 0 0.978520 0.275986 -0.480144 4 6 0 -1.078933 -0.043831 -0.649197 5 1 0 -1.998174 -0.206125 -0.116348 6 6 0 -1.166951 -0.031057 -2.162141 7 1 0 -2.059902 0.498973 -2.480709 8 1 0 -0.309591 0.496003 -2.566234 9 6 0 -1.209826 -1.468245 -2.740852 10 1 0 -1.197798 -1.409968 -3.827115 11 1 0 -0.321797 -2.000848 -2.421692 12 6 0 -2.458688 -3.508381 -1.986204 13 1 0 -1.560808 -4.098424 -1.981879 14 1 0 -3.366582 -4.011393 -1.713183 15 6 0 -2.444674 -2.234148 -2.306392 16 1 0 -3.362980 -1.672637 -2.290703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073167 0.000000 3 H 1.074903 1.827685 0.000000 4 C 1.314391 2.089312 2.089013 0.000000 5 H 2.068797 2.411179 3.037348 1.074835 0.000000 6 C 2.498545 3.482811 2.743435 1.515555 2.215141 7 H 3.291234 4.183204 3.644721 2.147410 2.468031 8 H 2.639531 3.703653 2.461587 2.135026 3.057162 9 C 3.414290 4.320171 3.597500 2.533990 3.017028 10 H 4.315713 5.288193 4.333707 3.461158 3.982415 11 H 3.243016 4.091786 3.262577 2.746799 3.368365 12 C 4.828993 5.348219 5.329545 3.961618 3.822739 13 H 4.921854 5.421940 5.276254 4.295110 4.338374 14 H 5.616981 6.021465 6.227513 4.701803 4.347699 15 C 4.130193 4.810221 4.621062 3.067414 3.018035 16 H 4.482114 5.122146 5.091550 3.250295 2.956548 6 7 8 9 10 6 C 0.000000 7 H 1.086177 0.000000 8 H 1.084504 1.752402 0.000000 9 C 1.549920 2.158761 2.167760 0.000000 10 H 2.162056 2.489998 2.451827 1.087892 0.000000 11 H 2.159103 3.045258 2.501060 1.083570 1.758331 12 C 3.713667 4.057395 4.581500 2.508247 3.063028 13 H 4.090366 4.651235 4.797476 2.759904 3.280925 14 H 4.569793 4.758141 5.512668 3.489312 3.992461 15 C 2.550881 2.765572 3.475604 1.516645 2.132269 16 H 2.744788 2.539686 3.755277 2.209181 2.667878 11 12 13 14 15 11 H 0.000000 12 C 2.651153 0.000000 13 H 2.475563 1.074411 0.000000 14 H 3.716852 1.073234 1.827729 0.000000 15 C 2.138768 1.313920 2.088553 2.088159 0.000000 16 H 3.061646 2.068918 3.037703 2.409008 1.076488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393883 -0.805782 -0.295620 2 1 0 2.833902 -1.765782 -0.104650 3 1 0 2.770138 -0.263960 -1.144312 4 6 0 1.447060 -0.313238 0.471549 5 1 0 1.101549 -0.878033 1.318249 6 6 0 0.766174 1.017647 0.222451 7 1 0 0.595024 1.532493 1.163419 8 1 0 1.413532 1.643413 -0.382108 9 6 0 -0.594106 0.833913 -0.497366 10 1 0 -1.008823 1.814652 -0.720234 11 1 0 -0.427068 0.317207 -1.435043 12 6 0 -2.432468 -0.834304 -0.138508 13 1 0 -2.438970 -1.102324 -1.178932 14 1 0 -3.142408 -1.334668 0.491931 15 6 0 -1.594789 0.058750 0.338078 16 1 0 -1.611399 0.295082 1.388173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8869646 1.9031294 1.6865964 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 217.4591330019 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) = -231.690464642 A.U. after 13 cycles Convg = 0.1890D-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 0.001240626 0.001228309 0.000920275 2 1 0.000550239 0.000120468 0.000071258 3 1 0.000465229 -0.000122318 0.000615001 4 6 -0.001746089 -0.000027542 -0.003230959 5 1 -0.000378992 -0.001488298 -0.000416488 6 6 -0.000267672 -0.000083203 0.002566613 7 1 0.000460913 0.000664616 0.000459287 8 1 -0.000202510 -0.000865404 -0.000822030 9 6 -0.001903157 -0.001063282 0.001541780 10 1 0.000070920 0.000693385 0.000465040 11 1 0.000240263 -0.000181485 -0.001227167 12 6 0.000139350 -0.001542752 0.001683829 13 1 -0.000315523 -0.000642319 0.000123125 14 1 0.000251980 -0.000468804 0.000270323 15 6 0.001861613 0.003362313 -0.001712912 16 1 -0.000467190 0.000416317 -0.001306973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362313 RMS 0.001165438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003079116 RMS 0.000815220 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.11D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.931 Quartic linear search produced a step of 1.38693. Iteration 1 RMS(Cart)= 0.12039892 RMS(Int)= 0.00727856 Iteration 2 RMS(Cart)= 0.00982513 RMS(Int)= 0.00006322 Iteration 3 RMS(Cart)= 0.00004557 RMS(Int)= 0.00005586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02799 0.00008 0.00134 0.00000 0.00134 2.02934 R2 2.03127 0.00010 0.00412 0.00000 0.00412 2.03539 R3 2.48384 0.00288 0.00232 0.00000 0.00232 2.48616 R4 2.03114 0.00034 0.00540 0.00000 0.00540 2.03654 R5 2.86398 -0.00203 -0.01640 0.00000 -0.01640 2.84758 R6 2.05258 -0.00019 0.00462 0.00000 0.00462 2.05720 R7 2.04942 -0.00027 0.00444 0.00000 0.00444 2.05385 R8 2.92893 -0.00047 -0.01283 0.00000 -0.01283 2.91609 R9 2.05582 -0.00043 0.00414 0.00000 0.00414 2.05996 R10 2.04765 -0.00008 0.00645 0.00000 0.00645 2.05411 R11 2.86604 -0.00204 -0.01886 0.00000 -0.01886 2.84718 R12 2.03034 0.00009 0.00436 0.00000 0.00436 2.03470 R13 2.02812 0.00008 0.00080 0.00000 0.00080 2.02892 R14 2.48295 0.00308 0.00042 0.00000 0.00042 2.48337 R15 2.03427 0.00060 0.00695 0.00000 0.00695 2.04121 A1 2.03520 -0.00089 -0.02815 0.00000 -0.02817 2.00703 A2 2.12552 0.00025 0.01128 0.00000 0.01126 2.13678 A3 2.12245 0.00065 0.01685 0.00000 0.01683 2.13928 A4 2.08798 0.00018 0.00357 0.00000 0.00357 2.09155 A5 2.16128 0.00094 0.02066 0.00000 0.02066 2.18194 A6 2.03365 -0.00112 -0.02426 0.00000 -0.02426 2.00938 A7 1.92266 -0.00023 0.00227 0.00000 0.00226 1.92491 A8 1.90726 0.00086 0.02466 0.00000 0.02470 1.93196 A9 1.94607 -0.00059 -0.00042 0.00000 -0.00038 1.94569 A10 1.87914 -0.00017 -0.00991 0.00000 -0.01016 1.86898 A11 1.89677 0.00048 -0.00058 0.00000 -0.00064 1.89613 A12 1.91069 -0.00035 -0.01657 0.00000 -0.01664 1.89405 A13 1.89953 0.00022 -0.01135 0.00000 -0.01137 1.88816 A14 1.89983 0.00028 0.00138 0.00000 0.00131 1.90114 A15 1.96474 -0.00126 -0.00441 0.00000 -0.00444 1.96030 A16 1.88743 -0.00042 -0.01120 0.00000 -0.01135 1.87608 A17 1.89873 0.00041 0.00615 0.00000 0.00606 1.90479 A18 1.91205 0.00079 0.01899 0.00000 0.01895 1.93101 A19 2.03592 -0.00086 -0.02713 0.00000 -0.02714 2.00878 A20 2.12311 0.00059 0.01829 0.00000 0.01828 2.14139 A21 2.12415 0.00028 0.00886 0.00000 0.00886 2.13301 A22 2.17516 0.00081 0.01985 0.00000 0.01982 2.19498 A23 2.02119 -0.00093 -0.02451 0.00000 -0.02454 1.99665 A24 2.08657 0.00012 0.00444 0.00000 0.00441 2.09098 D1 0.00568 -0.00010 -0.00860 0.00000 -0.00860 -0.00292 D2 -3.10977 0.00004 -0.00688 0.00000 -0.00688 -3.11665 D3 -3.13055 -0.00021 0.00144 0.00000 0.00144 -3.12912 D4 0.03718 -0.00008 0.00316 0.00000 0.00316 0.04035 D5 -2.45864 0.00060 0.15833 0.00000 0.15830 -2.30034 D6 -0.39753 0.00078 0.16232 0.00000 0.16234 -0.23519 D7 1.71708 0.00053 0.15781 0.00000 0.15784 1.87491 D8 0.70835 0.00071 0.15965 0.00000 0.15961 0.86796 D9 2.76946 0.00089 0.16364 0.00000 0.16365 2.93311 D10 -1.39912 0.00065 0.15912 0.00000 0.15914 -1.23998 D11 -3.06890 -0.00012 0.03951 0.00000 0.03953 -3.02937 D12 -1.01548 -0.00034 0.02036 0.00000 0.02040 -0.99507 D13 1.10792 0.00002 0.04246 0.00000 0.04245 1.15037 D14 1.09174 0.00022 0.03733 0.00000 0.03739 1.12912 D15 -3.13803 -0.00001 0.01817 0.00000 0.01826 -3.11977 D16 -1.01463 0.00036 0.04027 0.00000 0.04030 -0.97433 D17 -0.95630 0.00035 0.05912 0.00000 0.05904 -0.89726 D18 1.09712 0.00012 0.03996 0.00000 0.03991 1.13704 D19 -3.06266 0.00048 0.06206 0.00000 0.06196 -3.00070 D20 -2.46081 0.00079 0.15987 0.00000 0.15989 -2.30092 D21 0.70599 0.00062 0.17166 0.00000 0.17156 0.87755 D22 1.71555 0.00103 0.17279 0.00000 0.17290 1.88845 D23 -1.40083 0.00086 0.18458 0.00000 0.18457 -1.21625 D24 -0.34437 0.00085 0.17195 0.00000 0.17199 -0.17238 D25 2.82243 0.00068 0.18373 0.00000 0.18366 3.00610 D26 0.03597 -0.00016 0.01353 0.00000 0.01361 0.04958 D27 -3.13172 0.00001 0.00108 0.00000 0.00099 -3.13072 D28 -3.10878 -0.00024 0.01820 0.00000 0.01829 -3.09049 D29 0.00672 -0.00008 0.00575 0.00000 0.00567 0.01239 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.512953 0.001800 NO RMS Displacement 0.121491 0.001200 NO Predicted change in Energy=-1.190110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064822 0.148631 0.034408 2 1 0 0.121348 0.060105 1.103138 3 1 0 0.964222 0.502207 -0.441167 4 6 0 -1.027636 -0.137713 -0.640423 5 1 0 -1.906908 -0.477568 -0.118125 6 6 0 -1.162266 -0.063973 -2.139460 7 1 0 -2.067994 0.475466 -2.411048 8 1 0 -0.325875 0.477196 -2.574013 9 6 0 -1.217612 -1.470554 -2.771690 10 1 0 -1.198578 -1.357255 -3.855702 11 1 0 -0.325398 -2.021307 -2.485047 12 6 0 -2.496287 -3.465168 -1.936322 13 1 0 -1.608134 -4.051979 -1.774592 14 1 0 -3.419604 -3.965654 -1.713300 15 6 0 -2.458878 -2.227286 -2.375893 16 1 0 -3.378852 -1.677841 -2.511956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073878 0.000000 3 H 1.077084 1.814048 0.000000 4 C 1.315619 2.097450 2.101594 0.000000 5 H 2.074395 2.427838 3.050854 1.077691 0.000000 6 C 2.505324 3.489628 2.779696 1.506876 2.193479 7 H 3.261285 4.161159 3.616003 2.143233 2.488317 8 H 2.657906 3.727655 2.492792 2.146940 3.072886 9 C 3.484334 4.376074 3.752802 2.520884 2.915915 10 H 4.358536 5.323646 4.449085 3.443040 3.904493 11 H 3.347918 4.172161 3.494094 2.728315 3.238306 12 C 4.847948 5.340214 5.472722 3.861120 3.546683 13 H 4.869947 5.308641 5.397745 4.116405 3.950893 14 H 5.667720 6.056187 6.387334 4.639581 4.123054 15 C 4.221800 4.898303 4.786534 3.070281 2.909244 16 H 4.656056 5.323604 5.282335 3.376810 3.055765 6 7 8 9 10 6 C 0.000000 7 H 1.088621 0.000000 8 H 1.086853 1.749725 0.000000 9 C 1.543130 2.154114 2.151278 0.000000 10 H 2.149275 2.490337 2.401988 1.090083 0.000000 11 H 2.156603 3.045651 2.500087 1.086986 1.755592 12 C 3.659100 3.992167 4.545280 2.512238 3.132310 13 H 4.029407 4.595030 4.774587 2.794721 3.429328 14 H 4.527726 4.694384 5.481870 3.492060 4.040617 15 C 2.533185 2.731097 3.450097 1.506665 2.129588 16 H 2.767052 2.522947 3.737472 2.186639 2.581089 11 12 13 14 15 11 H 0.000000 12 C 2.664319 0.000000 13 H 2.504753 1.076717 0.000000 14 H 3.734995 1.073657 1.814562 0.000000 15 C 2.146177 1.314145 2.101150 2.093788 0.000000 16 H 3.072828 2.074805 3.052159 2.423551 1.080164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.464655 -0.756199 0.245737 2 1 0 -2.892982 -1.730894 0.105309 3 1 0 -2.977478 -0.132075 0.958191 4 6 0 -1.402713 -0.350199 -0.416304 5 1 0 -0.930660 -1.007689 -1.127845 6 6 0 -0.736326 0.990243 -0.243621 7 1 0 -0.558408 1.451127 -1.213686 8 1 0 -1.374351 1.666677 0.319060 9 6 0 0.612119 0.859901 0.495268 10 1 0 0.990284 1.863078 0.692521 11 1 0 0.442922 0.379821 1.455702 12 6 0 2.380288 -0.888609 0.138016 13 1 0 2.294335 -1.277119 1.138512 14 1 0 3.124385 -1.364056 -0.472727 15 6 0 1.632994 0.096234 -0.307643 16 1 0 1.751708 0.442905 -1.323754 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9779121 1.9075998 1.6718130 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 217.6093247963 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) = -231.691518721 A.U. after 13 cycles Convg = 0.5249D-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 0.003457301 0.002768961 0.000746692 2 1 -0.001961557 -0.000864236 -0.000141251 3 1 -0.001987567 -0.001090111 -0.001463687 4 6 -0.002540448 0.000037238 0.001515716 5 1 0.002078042 -0.000527084 0.000007248 6 6 0.002025640 0.004768131 -0.002608267 7 1 0.000865848 -0.000303452 0.001486242 8 1 -0.000447464 -0.000152471 0.002739705 9 6 0.004273327 -0.003507757 -0.001412686 10 1 -0.001233929 -0.000745767 0.001558116 11 1 -0.002317683 0.000222977 -0.000570196 12 6 0.001022656 -0.004818527 0.002880122 13 1 0.000091535 0.002476744 -0.001587039 14 1 -0.000923157 0.001778473 0.000582005 15 6 -0.003007657 0.002175570 -0.003755381 16 1 0.000605116 -0.002218688 0.000022660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818527 RMS 0.002098628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005215206 RMS 0.001330746 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 Eigenvalues --- 0.00178 0.00237 0.00239 0.01270 0.01300 Eigenvalues --- 0.02681 0.02682 0.02693 0.02751 0.03950 Eigenvalues --- 0.04050 0.05351 0.05379 0.09051 0.09411 Eigenvalues --- 0.12670 0.12882 0.15130 0.15995 0.15999 Eigenvalues --- 0.16000 0.16015 0.16068 0.20734 0.21949 Eigenvalues --- 0.22004 0.22703 0.27545 0.28519 0.30183 Eigenvalues --- 0.37084 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37451 Eigenvalues --- 0.53964 0.606491000.000001000.000001000.00000 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=-1.55847323D-03. Quartic linear search produced a step of 0.09021. Iteration 1 RMS(Cart)= 0.10231298 RMS(Int)= 0.00493828 Iteration 2 RMS(Cart)= 0.00703395 RMS(Int)= 0.00006972 Iteration 3 RMS(Cart)= 0.00002389 RMS(Int)= 0.00006802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02934 -0.00017 0.00012 -0.00051 -0.00039 2.02895 R2 2.03539 -0.00137 0.00037 -0.00340 -0.00303 2.03236 R3 2.48616 -0.00067 0.00021 0.00079 0.00100 2.48716 R4 2.03654 -0.00153 0.00049 -0.00371 -0.00323 2.03331 R5 2.84758 0.00056 -0.00148 0.00202 0.00054 2.84812 R6 2.05720 -0.00124 0.00042 -0.00355 -0.00314 2.05406 R7 2.05385 -0.00152 0.00040 -0.00416 -0.00376 2.05010 R8 2.91609 0.00522 -0.00116 0.01555 0.01439 2.93049 R9 2.05996 -0.00165 0.00037 -0.00460 -0.00422 2.05574 R10 2.05411 -0.00217 0.00058 -0.00562 -0.00504 2.04906 R11 2.84718 0.00164 -0.00170 0.00530 0.00360 2.85078 R12 2.03470 -0.00151 0.00039 -0.00373 -0.00333 2.03137 R13 2.02892 0.00009 0.00007 0.00010 0.00017 2.02909 R14 2.48337 0.00115 0.00004 0.00381 0.00385 2.48722 R15 2.04121 -0.00165 0.00063 -0.00401 -0.00338 2.03784 A1 2.00703 0.00297 -0.00254 0.01697 0.01437 2.02141 A2 2.13678 -0.00135 0.00102 -0.00772 -0.00675 2.13002 A3 2.13928 -0.00162 0.00152 -0.00900 -0.00753 2.13175 A4 2.09155 0.00000 0.00032 -0.00129 -0.00098 2.09057 A5 2.18194 -0.00197 0.00186 -0.00884 -0.00699 2.17495 A6 2.00938 0.00196 -0.00219 0.00988 0.00767 2.01705 A7 1.92491 -0.00065 0.00020 -0.00956 -0.00937 1.91554 A8 1.93196 -0.00182 0.00223 -0.01365 -0.01144 1.92052 A9 1.94569 0.00047 -0.00003 0.00009 0.00007 1.94576 A10 1.86898 0.00033 -0.00092 0.00560 0.00455 1.87353 A11 1.89613 -0.00002 -0.00006 0.00208 0.00199 1.89812 A12 1.89405 0.00174 -0.00150 0.01629 0.01477 1.90882 A13 1.88816 0.00089 -0.00103 0.00937 0.00833 1.89649 A14 1.90114 0.00009 0.00012 0.00232 0.00242 1.90356 A15 1.96030 0.00055 -0.00040 0.00028 -0.00012 1.96019 A16 1.87608 0.00024 -0.00102 0.00332 0.00224 1.87832 A17 1.90479 -0.00110 0.00055 -0.00807 -0.00753 1.89727 A18 1.93101 -0.00065 0.00171 -0.00670 -0.00500 1.92601 A19 2.00878 0.00285 -0.00245 0.01623 0.01376 2.02254 A20 2.14139 -0.00210 0.00165 -0.01176 -0.01012 2.13127 A21 2.13301 -0.00075 0.00080 -0.00446 -0.00368 2.12933 A22 2.19498 -0.00197 0.00179 -0.00870 -0.00718 2.18780 A23 1.99665 0.00247 -0.00221 0.01334 0.01086 2.00751 A24 2.09098 -0.00048 0.00040 -0.00325 -0.00311 2.08786 D1 -0.00292 0.00011 -0.00078 0.00025 -0.00052 -0.00344 D2 -3.11665 0.00025 -0.00062 0.01142 0.01079 -3.10586 D3 -3.12912 -0.00053 0.00013 -0.02023 -0.02008 3.13398 D4 0.04035 -0.00039 0.00029 -0.00905 -0.00878 0.03157 D5 -2.30034 0.00074 0.01428 0.12149 0.13573 -2.16460 D6 -0.23519 -0.00040 0.01464 0.11389 0.12856 -0.10663 D7 1.87491 0.00088 0.01424 0.12528 0.13950 2.01441 D8 0.86796 0.00090 0.01440 0.13234 0.14672 1.01468 D9 2.93311 -0.00024 0.01476 0.12474 0.13955 3.07266 D10 -1.23998 0.00104 0.01436 0.13613 0.15048 -1.08949 D11 -3.02937 -0.00030 0.00357 0.00382 0.00738 -3.02199 D12 -0.99507 0.00052 0.00184 0.01414 0.01598 -0.97909 D13 1.15037 0.00013 0.00383 0.00744 0.01126 1.16164 D14 1.12912 0.00022 0.00337 0.01433 0.01772 1.14684 D15 -3.11977 0.00104 0.00165 0.02464 0.02632 -3.09345 D16 -0.97433 0.00065 0.00364 0.01794 0.02160 -0.95272 D17 -0.89726 -0.00110 0.00533 -0.00222 0.00308 -0.89418 D18 1.13704 -0.00028 0.00360 0.00810 0.01169 1.14872 D19 -3.00070 -0.00067 0.00559 0.00140 0.00697 -2.99374 D20 -2.30092 0.00111 0.01442 0.16546 0.17994 -2.12098 D21 0.87755 0.00042 0.01548 0.12125 0.13666 1.01421 D22 1.88845 0.00038 0.01560 0.15897 0.17464 2.06309 D23 -1.21625 -0.00031 0.01665 0.11476 0.13135 -1.08490 D24 -0.17238 0.00115 0.01551 0.16383 0.17940 0.00702 D25 3.00610 0.00046 0.01657 0.11962 0.13611 -3.14097 D26 0.04958 -0.00096 0.00123 -0.04116 -0.03984 0.00974 D27 -3.13072 -0.00018 0.00009 0.00555 0.00554 -3.12518 D28 -3.09049 -0.00133 0.00165 -0.05297 -0.05123 3.14147 D29 0.01239 -0.00055 0.00051 -0.00626 -0.00584 0.00655 Item Value Threshold Converged? Maximum Force 0.005215 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.425490 0.001800 NO RMS Displacement 0.103346 0.001200 NO Predicted change in Energy=-9.781401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059509 0.171931 0.046970 2 1 0 0.136434 0.027050 1.108039 3 1 0 0.899382 0.652686 -0.422226 4 6 0 -0.995175 -0.218923 -0.636489 5 1 0 -1.811495 -0.702728 -0.129250 6 6 0 -1.145329 -0.084913 -2.130152 7 1 0 -2.050691 0.470971 -2.359929 8 1 0 -0.310166 0.473869 -2.539050 9 6 0 -1.223170 -1.471677 -2.819820 10 1 0 -1.207634 -1.325720 -3.897720 11 1 0 -0.344760 -2.049207 -2.554111 12 6 0 -2.513951 -3.410380 -1.881173 13 1 0 -1.619712 -3.945759 -1.618056 14 1 0 -3.439980 -3.898395 -1.641915 15 6 0 -2.477362 -2.224804 -2.451612 16 1 0 -3.399527 -1.716693 -2.684700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073673 0.000000 3 H 1.075479 1.820774 0.000000 4 C 1.316147 2.093900 2.096415 0.000000 5 H 2.072858 2.420307 3.044969 1.075983 0.000000 6 C 2.501493 3.484441 2.764400 1.507161 2.197518 7 H 3.214893 4.124001 3.534211 2.135489 2.531939 8 H 2.629701 3.701399 2.444571 2.137507 3.073354 9 C 3.544742 4.418458 3.842733 2.527510 2.859471 10 H 4.405587 5.356689 4.520251 3.450473 3.867058 11 H 3.444200 4.237185 3.659652 2.729516 3.137558 12 C 4.813874 5.270279 5.503442 3.747174 3.300615 13 H 4.748417 5.128240 5.377875 3.904206 3.573594 14 H 5.627284 5.980142 6.405470 4.530615 3.892610 15 C 4.292199 4.957206 4.878602 3.084658 2.855427 16 H 4.795191 5.470697 5.404939 3.495625 3.174948 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 H 1.084865 1.749720 0.000000 9 C 1.550746 2.161058 2.167384 0.000000 10 H 2.160504 2.510705 2.426922 1.087848 0.000000 11 H 2.163124 3.049459 2.523358 1.084318 1.753074 12 C 3.604698 3.938109 4.514073 2.511124 3.180996 13 H 3.923444 4.499291 4.700665 2.778950 3.497325 14 H 4.477326 4.640800 5.451356 3.491514 4.085423 15 C 2.541020 2.730871 3.462257 1.508568 2.124097 16 H 2.837541 2.590503 3.789978 2.194270 2.535483 11 12 13 14 15 11 H 0.000000 12 C 2.647834 0.000000 13 H 2.469536 1.074953 0.000000 14 H 3.719137 1.073747 1.821040 0.000000 15 C 2.142272 1.316180 2.095725 2.093597 0.000000 16 H 3.075585 2.073277 3.045358 2.418442 1.078376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.502633 -0.716585 0.206586 2 1 0 -2.909845 -1.706926 0.127996 3 1 0 -3.080416 -0.017035 0.784039 4 6 0 -1.365094 -0.381980 -0.364630 5 1 0 -0.814280 -1.114576 -0.928230 6 6 0 -0.719124 0.975377 -0.255829 7 1 0 -0.551497 1.383128 -1.249370 8 1 0 -1.378210 1.659812 0.267703 9 6 0 0.639573 0.899781 0.487840 10 1 0 1.005457 1.911648 0.648051 11 1 0 0.485718 0.448362 1.461645 12 6 0 2.305251 -0.946303 0.136792 13 1 0 2.113599 -1.373960 1.104212 14 1 0 3.035565 -1.454720 -0.464112 15 6 0 1.676202 0.128026 -0.290344 16 1 0 1.888861 0.514374 -1.274420 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9387298 1.9322679 1.6688630 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 217.6871075534 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) = -231.692500877 A.U. after 12 cycles Convg = 0.7808D-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 0.001290438 0.000644545 0.000293310 2 1 -0.000958945 0.000205681 -0.000003691 3 1 -0.000590948 -0.000305272 -0.000503411 4 6 0.000501264 -0.001349689 0.001128428 5 1 0.000451629 0.000203886 -0.000306336 6 6 -0.000889605 0.001586943 -0.000335965 7 1 -0.000210155 -0.000039063 -0.000125685 8 1 0.000092862 -0.000581767 0.000481361 9 6 0.001462042 -0.001701139 -0.001725647 10 1 0.000048239 0.000655357 0.000506626 11 1 -0.000543093 -0.000048741 0.000092516 12 6 0.000336012 -0.000660066 0.001548892 13 1 0.000249870 0.000615305 -0.000885038 14 1 -0.000252691 0.000548361 -0.000512028 15 6 -0.001338810 0.001089413 0.000801166 16 1 0.000351892 -0.000863754 -0.000454498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725647 RMS 0.000791530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001126921 RMS 0.000442005 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= 1.00D+00 RLast= 5.26D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00189 0.00237 0.00241 0.01268 0.01395 Eigenvalues --- 0.02649 0.02681 0.02685 0.02882 0.03928 Eigenvalues --- 0.04081 0.05229 0.05357 0.09053 0.09643 Eigenvalues --- 0.12158 0.12944 0.13654 0.15970 0.15999 Eigenvalues --- 0.16000 0.16011 0.16035 0.20540 0.21983 Eigenvalues --- 0.22025 0.22840 0.27517 0.28518 0.29907 Eigenvalues --- 0.36578 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37293 0.37442 Eigenvalues --- 0.54013 0.606001000.000001000.000001000.00000 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=-2.86079430D-04. Quartic linear search produced a step of 0.30735. Iteration 1 RMS(Cart)= 0.06642654 RMS(Int)= 0.00207187 Iteration 2 RMS(Cart)= 0.00338998 RMS(Int)= 0.00005704 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00005692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02895 -0.00010 -0.00012 -0.00025 -0.00037 2.02858 R2 2.03236 -0.00038 -0.00093 -0.00078 -0.00171 2.03065 R3 2.48716 -0.00016 0.00031 -0.00054 -0.00024 2.48692 R4 2.03331 -0.00058 -0.00099 -0.00142 -0.00241 2.03090 R5 2.84812 0.00073 0.00017 0.00273 0.00289 2.85101 R6 2.05406 0.00018 -0.00096 0.00121 0.00025 2.05431 R7 2.05010 -0.00041 -0.00115 -0.00076 -0.00191 2.04818 R8 2.93049 0.00059 0.00442 0.00052 0.00494 2.93543 R9 2.05574 -0.00041 -0.00130 -0.00072 -0.00202 2.05371 R10 2.04906 -0.00039 -0.00155 -0.00048 -0.00203 2.04704 R11 2.85078 0.00030 0.00111 0.00035 0.00146 2.85224 R12 2.03137 -0.00032 -0.00102 -0.00052 -0.00154 2.02982 R13 2.02909 -0.00015 0.00005 -0.00049 -0.00044 2.02865 R14 2.48722 -0.00040 0.00118 -0.00154 -0.00036 2.48686 R15 2.03784 -0.00061 -0.00104 -0.00146 -0.00250 2.03533 A1 2.02141 0.00102 0.00442 0.00546 0.00982 2.03122 A2 2.13002 -0.00055 -0.00208 -0.00310 -0.00523 2.12479 A3 2.13175 -0.00048 -0.00232 -0.00228 -0.00465 2.12710 A4 2.09057 0.00019 -0.00030 0.00191 0.00140 2.09197 A5 2.17495 -0.00031 -0.00215 0.00010 -0.00226 2.17270 A6 2.01705 0.00014 0.00236 -0.00069 0.00146 2.01852 A7 1.91554 0.00015 -0.00288 0.00541 0.00253 1.91807 A8 1.92052 -0.00047 -0.00351 -0.00463 -0.00815 1.91237 A9 1.94576 0.00042 0.00002 0.00185 0.00188 1.94763 A10 1.87353 0.00027 0.00140 0.00311 0.00448 1.87800 A11 1.89812 -0.00034 0.00061 -0.00140 -0.00081 1.89731 A12 1.90882 -0.00004 0.00454 -0.00428 0.00025 1.90907 A13 1.89649 -0.00015 0.00256 -0.00426 -0.00169 1.89480 A14 1.90356 0.00045 0.00074 0.00112 0.00185 1.90541 A15 1.96019 -0.00112 -0.00004 -0.00785 -0.00789 1.95230 A16 1.87832 0.00004 0.00069 0.00439 0.00506 1.88338 A17 1.89727 0.00073 -0.00231 0.00774 0.00542 1.90269 A18 1.92601 0.00008 -0.00154 -0.00068 -0.00223 1.92378 A19 2.02254 0.00113 0.00423 0.00644 0.01056 2.03310 A20 2.13127 -0.00074 -0.00311 -0.00396 -0.00719 2.12408 A21 2.12933 -0.00038 -0.00113 -0.00222 -0.00347 2.12586 A22 2.18780 -0.00098 -0.00221 -0.00408 -0.00640 2.18140 A23 2.00751 0.00081 0.00334 0.00328 0.00650 2.01401 A24 2.08786 0.00017 -0.00096 0.00095 -0.00012 2.08774 D1 -0.00344 -0.00030 -0.00016 -0.00366 -0.00381 -0.00725 D2 -3.10586 -0.00071 0.00332 -0.04591 -0.04260 3.13473 D3 3.13398 0.00012 -0.00617 0.01963 0.01347 -3.13573 D4 0.03157 -0.00029 -0.00270 -0.02261 -0.02532 0.00625 D5 -2.16460 0.00031 0.04172 0.06296 0.10467 -2.05993 D6 -0.10663 0.00045 0.03951 0.06725 0.10676 0.00014 D7 2.01441 0.00036 0.04287 0.05989 0.10276 2.11717 D8 1.01468 -0.00009 0.04509 0.02226 0.06735 1.08203 D9 3.07266 0.00005 0.04289 0.02655 0.06945 -3.14108 D10 -1.08949 -0.00004 0.04625 0.01919 0.06545 -1.02405 D11 -3.02199 0.00021 0.00227 0.02665 0.02891 -2.99307 D12 -0.97909 0.00042 0.00491 0.03012 0.03504 -0.94405 D13 1.16164 0.00010 0.00346 0.02477 0.02822 1.18986 D14 1.14684 -0.00003 0.00544 0.01965 0.02510 1.17194 D15 -3.09345 0.00019 0.00809 0.02313 0.03123 -3.06222 D16 -0.95272 -0.00013 0.00664 0.01777 0.02441 -0.92831 D17 -0.89418 -0.00014 0.00095 0.01911 0.02005 -0.87412 D18 1.14872 0.00008 0.00359 0.02259 0.02618 1.17490 D19 -2.99374 -0.00025 0.00214 0.01723 0.01936 -2.97438 D20 -2.12098 0.00000 0.05530 0.03581 0.09111 -2.02987 D21 1.01421 0.00022 0.04200 0.06520 0.10718 1.12139 D22 2.06309 0.00041 0.05367 0.04089 0.09458 2.15767 D23 -1.08490 0.00062 0.04037 0.07027 0.11065 -0.97425 D24 0.00702 -0.00013 0.05514 0.03133 0.08648 0.09350 D25 -3.14097 0.00008 0.04183 0.06072 0.10255 -3.03843 D26 0.00974 -0.00034 -0.01225 -0.00336 -0.01559 -0.00585 D27 -3.12518 -0.00057 0.00170 -0.03400 -0.03231 3.12570 D28 3.14147 0.00030 -0.01574 0.02883 0.01310 -3.12862 D29 0.00655 0.00008 -0.00180 -0.00181 -0.00362 0.00293 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.248476 0.001800 NO RMS Displacement 0.066226 0.001200 NO Predicted change in Energy=-2.223352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066559 0.197012 0.055313 2 1 0 0.151569 0.054159 1.115843 3 1 0 0.851657 0.760102 -0.415067 4 6 0 -0.952027 -0.279833 -0.628069 5 1 0 -1.722248 -0.834216 -0.123675 6 6 0 -1.137872 -0.108773 -2.115465 7 1 0 -2.049322 0.449949 -2.312594 8 1 0 -0.309989 0.460741 -2.521666 9 6 0 -1.226500 -1.479012 -2.841771 10 1 0 -1.206944 -1.304062 -3.914197 11 1 0 -0.358519 -2.074281 -2.585481 12 6 0 -2.537733 -3.375193 -1.855464 13 1 0 -1.644606 -3.883857 -1.543446 14 1 0 -3.468125 -3.865263 -1.639508 15 6 0 -2.491729 -2.221922 -2.487665 16 1 0 -3.407800 -1.748242 -2.798280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073479 0.000000 3 H 1.074572 1.825421 0.000000 4 C 1.316020 2.090622 2.092871 0.000000 5 H 2.072511 2.415948 3.041668 1.074706 0.000000 6 C 2.501288 3.482895 2.757631 1.508691 2.198861 7 H 3.185580 4.093257 3.480300 2.138754 2.558793 8 H 2.617664 3.689148 2.424211 2.132223 3.069487 9 C 3.588057 4.462330 3.901443 2.532556 2.837176 10 H 4.430806 5.384387 4.554396 3.451473 3.854134 11 H 3.509025 4.300028 3.769476 2.720985 3.075387 12 C 4.816021 5.274606 5.537452 3.688118 3.181301 13 H 4.705062 5.079963 5.391745 3.782402 3.364831 14 H 5.645219 6.004666 6.446222 4.495450 3.812228 15 C 4.343135 5.015260 4.936229 3.098465 2.847152 16 H 4.898794 5.589107 5.487665 3.591220 3.290902 6 7 8 9 10 6 C 0.000000 7 H 1.087093 0.000000 8 H 1.083853 1.751887 0.000000 9 C 1.553361 2.162858 2.169125 0.000000 10 H 2.160769 2.520175 2.420371 1.086779 0.000000 11 H 2.165994 3.050414 2.536289 1.083246 1.754580 12 C 3.563245 3.883198 4.485651 2.507516 3.209201 13 H 3.851655 4.420097 4.649048 2.764731 3.530914 14 H 4.446103 4.592069 5.428290 3.487765 4.104497 15 C 2.537096 2.713902 3.458009 1.509340 2.127941 16 H 2.882129 2.629334 3.814781 2.198282 2.507256 11 12 13 14 15 11 H 0.000000 12 C 2.640885 0.000000 13 H 2.452432 1.074137 0.000000 14 H 3.711082 1.073515 1.826142 0.000000 15 C 2.140549 1.315990 2.090740 2.091241 0.000000 16 H 3.074036 2.071929 3.040446 2.414160 1.077051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539440 -0.678941 0.179001 2 1 0 -2.962359 -1.663613 0.116427 3 1 0 -3.145092 0.071602 0.652897 4 6 0 -1.349584 -0.404031 -0.311485 5 1 0 -0.773453 -1.178652 -0.783745 6 6 0 -0.700237 0.956989 -0.265415 7 1 0 -0.531220 1.320667 -1.275832 8 1 0 -1.362173 1.658517 0.228987 9 6 0 0.660050 0.916269 0.483512 10 1 0 1.010117 1.935930 0.620748 11 1 0 0.513414 0.479616 1.463948 12 6 0 2.267176 -0.975679 0.129517 13 1 0 2.019798 -1.416611 1.077226 14 1 0 3.012371 -1.482013 -0.454216 15 6 0 1.700974 0.138024 -0.283898 16 1 0 1.984957 0.558770 -1.233828 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142850 1.9330836 1.6605251 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 217.7192131797 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) = -231.692617984 A.U. after 11 cycles Convg = 0.4309D-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 -0.000231572 0.000543302 0.000170119 2 1 0.000435798 -0.000386574 -0.000108859 3 1 0.000388250 -0.000105001 0.000117699 4 6 -0.001198597 0.001507548 0.000116802 5 1 -0.000037328 -0.000594023 -0.000145865 6 6 0.000568496 -0.001119425 0.000271247 7 1 0.000028257 -0.000035548 0.000290640 8 1 0.000155164 0.000193090 -0.000436671 9 6 -0.000485040 0.000366240 0.000012732 10 1 0.000039284 0.000001798 0.000103111 11 1 0.000281621 -0.000029132 0.000015823 12 6 -0.000152634 -0.000821084 -0.000710444 13 1 0.000055537 -0.000073466 0.000589342 14 1 0.000120066 0.000155597 0.000564761 15 6 0.000067200 -0.000157758 -0.001371724 16 1 -0.000034501 0.000554437 0.000521288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507548 RMS 0.000497088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000859915 RMS 0.000295221 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 5.27D-01 RLast= 3.42D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00200 0.00241 0.00247 0.01267 0.01591 Eigenvalues --- 0.02643 0.02682 0.02703 0.03396 0.04008 Eigenvalues --- 0.04297 0.05247 0.05362 0.09000 0.09613 Eigenvalues --- 0.12271 0.12900 0.13594 0.15915 0.16000 Eigenvalues --- 0.16001 0.16009 0.16028 0.20465 0.21764 Eigenvalues --- 0.22006 0.22968 0.27492 0.28504 0.29917 Eigenvalues --- 0.36643 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37271 0.37291 0.37452 Eigenvalues --- 0.54041 0.609181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.52168498D-05. Quartic linear search produced a step of -0.29867. Iteration 1 RMS(Cart)= 0.00859502 RMS(Int)= 0.00008601 Iteration 2 RMS(Cart)= 0.00008523 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00002 0.00011 -0.00013 -0.00002 2.02856 R2 2.03065 0.00018 0.00051 -0.00005 0.00046 2.03111 R3 2.48692 0.00057 0.00007 0.00058 0.00065 2.48757 R4 2.03090 0.00026 0.00072 -0.00013 0.00059 2.03149 R5 2.85101 -0.00004 -0.00086 0.00070 -0.00016 2.85085 R6 2.05431 -0.00009 -0.00007 0.00027 0.00019 2.05450 R7 2.04818 0.00038 0.00057 0.00033 0.00090 2.04908 R8 2.93543 0.00014 -0.00148 0.00100 -0.00048 2.93495 R9 2.05371 -0.00010 0.00060 -0.00059 0.00001 2.05372 R10 2.04704 0.00025 0.00061 0.00016 0.00076 2.04780 R11 2.85224 0.00003 -0.00044 0.00000 -0.00044 2.85180 R12 2.02982 0.00025 0.00046 0.00019 0.00065 2.03047 R13 2.02865 -0.00006 0.00013 -0.00029 -0.00016 2.02849 R14 2.48686 0.00086 0.00011 0.00065 0.00075 2.48761 R15 2.03533 0.00012 0.00075 -0.00039 0.00036 2.03569 A1 2.03122 -0.00030 -0.00293 0.00106 -0.00190 2.02933 A2 2.12479 0.00006 0.00156 -0.00109 0.00046 2.12525 A3 2.12710 0.00025 0.00139 0.00014 0.00151 2.12861 A4 2.09197 0.00016 -0.00042 0.00136 0.00094 2.09292 A5 2.17270 0.00011 0.00067 0.00035 0.00103 2.17373 A6 2.01852 -0.00028 -0.00044 -0.00172 -0.00215 2.01636 A7 1.91807 -0.00055 -0.00075 -0.00176 -0.00251 1.91556 A8 1.91237 0.00010 0.00243 0.00061 0.00304 1.91541 A9 1.94763 0.00079 -0.00056 0.00355 0.00299 1.95062 A10 1.87800 0.00009 -0.00134 0.00066 -0.00068 1.87732 A11 1.89731 -0.00008 0.00024 -0.00144 -0.00120 1.89612 A12 1.90907 -0.00038 -0.00007 -0.00174 -0.00182 1.90725 A13 1.89480 -0.00011 0.00050 -0.00251 -0.00201 1.89279 A14 1.90541 -0.00003 -0.00055 0.00068 0.00014 1.90554 A15 1.95230 0.00007 0.00236 -0.00297 -0.00061 1.95169 A16 1.88338 -0.00001 -0.00151 0.00130 -0.00021 1.88316 A17 1.90269 0.00002 -0.00162 0.00292 0.00130 1.90399 A18 1.92378 0.00005 0.00067 0.00068 0.00135 1.92512 A19 2.03310 -0.00029 -0.00315 0.00147 -0.00170 2.03140 A20 2.12408 0.00021 0.00215 -0.00081 0.00132 2.12540 A21 2.12586 0.00009 0.00104 -0.00049 0.00053 2.12639 A22 2.18140 0.00012 0.00191 -0.00120 0.00066 2.18206 A23 2.01401 -0.00026 -0.00194 0.00031 -0.00167 2.01234 A24 2.08774 0.00014 0.00004 0.00102 0.00101 2.08875 D1 -0.00725 0.00025 0.00114 -0.00211 -0.00098 -0.00824 D2 3.13473 0.00073 0.01272 0.00732 0.02005 -3.12840 D3 -3.13573 -0.00047 -0.00402 -0.01199 -0.01603 3.13142 D4 0.00625 0.00001 0.00756 -0.00256 0.00501 0.01126 D5 -2.05993 -0.00016 -0.03126 0.02681 -0.00445 -2.06438 D6 0.00014 -0.00031 -0.03189 0.02692 -0.00496 -0.00482 D7 2.11717 -0.00021 -0.03069 0.02748 -0.00321 2.11396 D8 1.08203 0.00030 -0.02012 0.03588 0.01576 1.09779 D9 -3.14108 0.00015 -0.02074 0.03600 0.01524 -3.12584 D10 -1.02405 0.00025 -0.01955 0.03655 0.01700 -1.00705 D11 -2.99307 -0.00020 -0.00864 0.00358 -0.00505 -2.99813 D12 -0.94405 -0.00029 -0.01047 0.00410 -0.00636 -0.95041 D13 1.18986 -0.00020 -0.00843 0.00346 -0.00497 1.18489 D14 1.17194 0.00004 -0.00750 0.00448 -0.00302 1.16892 D15 -3.06222 -0.00005 -0.00933 0.00500 -0.00433 -3.06655 D16 -0.92831 0.00004 -0.00729 0.00436 -0.00293 -0.93125 D17 -0.87412 0.00018 -0.00599 0.00549 -0.00050 -0.87463 D18 1.17490 0.00009 -0.00782 0.00601 -0.00181 1.17309 D19 -2.97438 0.00018 -0.00578 0.00537 -0.00042 -2.97479 D20 -2.02987 0.00012 -0.02721 0.02108 -0.00613 -2.03600 D21 1.12139 -0.00034 -0.03201 0.00592 -0.02608 1.09531 D22 2.15767 0.00019 -0.02825 0.02416 -0.00410 2.15358 D23 -0.97425 -0.00027 -0.03305 0.00899 -0.02405 -0.99830 D24 0.09350 0.00016 -0.02583 0.02041 -0.00543 0.08807 D25 -3.03843 -0.00030 -0.03063 0.00525 -0.02538 -3.06381 D26 -0.00585 0.00018 0.00466 -0.00543 -0.00077 -0.00663 D27 3.12570 0.00066 0.00965 0.01032 0.01997 -3.13751 D28 -3.12862 -0.00073 -0.00391 -0.01613 -0.02005 3.13452 D29 0.00293 -0.00025 0.00108 -0.00038 0.00070 0.00363 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.039298 0.001800 NO RMS Displacement 0.008595 0.001200 NO Predicted change in Energy=-4.906417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060008 0.200660 0.057055 2 1 0 0.148660 0.046562 1.115698 3 1 0 0.848764 0.762136 -0.409677 4 6 0 -0.957723 -0.274267 -0.629592 5 1 0 -1.723921 -0.839686 -0.130686 6 6 0 -1.136644 -0.109388 -2.118449 7 1 0 -2.047578 0.448992 -2.319460 8 1 0 -0.307945 0.458655 -2.526311 9 6 0 -1.224577 -1.480230 -2.843160 10 1 0 -1.204944 -1.304275 -3.915426 11 1 0 -0.355377 -2.074620 -2.587254 12 6 0 -2.536130 -3.378427 -1.859719 13 1 0 -1.643635 -3.891632 -1.552179 14 1 0 -3.467223 -3.859060 -1.626676 15 6 0 -2.489565 -2.222512 -2.487870 16 1 0 -3.405799 -1.735600 -2.777485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073467 0.000000 3 H 1.074816 1.824544 0.000000 4 C 1.316364 2.091184 2.094251 0.000000 5 H 2.073636 2.417740 3.043415 1.075018 0.000000 6 C 2.502184 3.483681 2.760670 1.508607 2.197597 7 H 3.186127 4.097038 3.483407 2.136947 2.560502 8 H 2.622162 3.693581 2.431093 2.134697 3.070781 9 C 3.589818 4.459757 3.904969 2.534846 2.831458 10 H 4.432329 5.382305 4.558293 3.452353 3.848303 11 H 3.513092 4.297129 3.773457 2.727001 3.071270 12 C 4.819110 5.271788 5.541154 3.693290 3.177176 13 H 4.715813 5.083234 5.401381 3.795652 3.367709 14 H 5.635391 5.987412 6.439276 4.488040 3.793904 15 C 4.341512 5.009454 4.936744 3.097643 2.838086 16 H 4.878067 5.564813 5.472339 3.569596 3.261429 6 7 8 9 10 6 C 0.000000 7 H 1.087196 0.000000 8 H 1.084327 1.751914 0.000000 9 C 1.553108 2.161825 2.167921 0.000000 10 H 2.159061 2.516165 2.417058 1.086784 0.000000 11 H 2.166170 3.050226 2.534452 1.083650 1.754776 12 C 3.565405 3.885766 4.486908 2.508083 3.209376 13 H 3.857858 4.426387 4.653815 2.767147 3.531544 14 H 4.442238 4.588534 5.425222 3.488285 4.108918 15 C 2.536170 2.713051 3.456819 1.509109 2.128692 16 H 2.868442 2.612851 3.804542 2.197102 2.514899 11 12 13 14 15 11 H 0.000000 12 C 2.642896 0.000000 13 H 2.456119 1.074480 0.000000 14 H 3.713559 1.073430 1.825400 0.000000 15 C 2.141613 1.316389 2.092146 2.091831 0.000000 16 H 3.075093 2.073040 3.042214 2.416032 1.077239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539131 -0.681096 0.178691 2 1 0 -2.954632 -1.669613 0.128449 3 1 0 -3.146620 0.066664 0.655181 4 6 0 -1.350777 -0.402932 -0.314519 5 1 0 -0.766899 -1.178618 -0.776104 6 6 0 -0.700581 0.957428 -0.263913 7 1 0 -0.532092 1.321965 -1.274220 8 1 0 -1.360488 1.660635 0.231856 9 6 0 0.660603 0.917638 0.482905 10 1 0 1.009582 1.938168 0.616447 11 1 0 0.515106 0.484190 1.465376 12 6 0 2.270908 -0.972850 0.131550 13 1 0 2.031333 -1.409930 1.083429 14 1 0 3.001004 -1.490611 -0.461017 15 6 0 1.699245 0.137339 -0.285057 16 1 0 1.962107 0.543992 -1.247336 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0054107 1.9325819 1.6603324 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 217.6976598663 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) = -231.692657700 A.U. after 10 cycles Convg = 0.3242D-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 0.000043718 -0.000197723 -0.000125138 2 1 -0.000036299 0.000091923 0.000027893 3 1 -0.000069698 0.000112113 0.000041143 4 6 0.000204035 -0.000248215 -0.000117388 5 1 -0.000145126 0.000177637 0.000062155 6 6 0.000042310 0.000122597 0.000088426 7 1 0.000045480 0.000018016 0.000015125 8 1 -0.000026575 0.000121942 0.000039711 9 6 -0.000022649 -0.000059492 -0.000156085 10 1 0.000025801 -0.000056529 0.000071319 11 1 -0.000019631 -0.000013688 -0.000046590 12 6 -0.000032578 0.000001393 0.000236566 13 1 -0.000015022 -0.000084241 -0.000127504 14 1 0.000006122 -0.000090311 -0.000081200 15 6 -0.000000637 0.000171037 0.000194715 16 1 0.000000748 -0.000066458 -0.000123147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248215 RMS 0.000104731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193192 RMS 0.000069902 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 8.09D-01 RLast= 6.70D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00220 0.00240 0.00247 0.01266 0.01702 Eigenvalues --- 0.02649 0.02681 0.02721 0.03873 0.04014 Eigenvalues --- 0.04514 0.05252 0.05359 0.08981 0.09627 Eigenvalues --- 0.12274 0.12859 0.13620 0.15888 0.16000 Eigenvalues --- 0.16000 0.16010 0.16033 0.20376 0.21597 Eigenvalues --- 0.22008 0.22914 0.27479 0.28524 0.29811 Eigenvalues --- 0.36645 0.37168 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37295 0.37445 Eigenvalues --- 0.53987 0.606791000.000001000.000001000.00000 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=-5.08629397D-06. Quartic linear search produced a step of -0.15833. Iteration 1 RMS(Cart)= 0.00773846 RMS(Int)= 0.00003110 Iteration 2 RMS(Cart)= 0.00003901 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00001 0.00000 0.00001 0.00002 2.02857 R2 2.03111 -0.00001 -0.00007 0.00007 0.00000 2.03110 R3 2.48757 -0.00008 -0.00010 0.00004 -0.00006 2.48751 R4 2.03149 0.00004 -0.00009 0.00021 0.00012 2.03161 R5 2.85085 -0.00010 0.00003 -0.00022 -0.00020 2.85066 R6 2.05450 -0.00003 -0.00003 -0.00013 -0.00016 2.05434 R7 2.04908 0.00003 -0.00014 0.00024 0.00009 2.04918 R8 2.93495 0.00019 0.00008 0.00048 0.00055 2.93550 R9 2.05372 -0.00008 0.00000 -0.00017 -0.00017 2.05356 R10 2.04780 -0.00002 -0.00012 0.00008 -0.00004 2.04776 R11 2.85180 0.00009 0.00007 0.00036 0.00043 2.85223 R12 2.03047 -0.00001 -0.00010 0.00010 0.00000 2.03047 R13 2.02849 0.00002 0.00003 0.00001 0.00004 2.02852 R14 2.48761 0.00017 -0.00012 0.00046 0.00034 2.48795 R15 2.03569 0.00000 -0.00006 0.00007 0.00001 2.03570 A1 2.02933 -0.00002 0.00030 -0.00044 -0.00013 2.02919 A2 2.12525 0.00001 -0.00007 0.00016 0.00009 2.12534 A3 2.12861 0.00001 -0.00024 0.00028 0.00004 2.12865 A4 2.09292 0.00002 -0.00015 0.00018 0.00003 2.09295 A5 2.17373 -0.00005 -0.00016 -0.00017 -0.00033 2.17340 A6 2.01636 0.00003 0.00034 0.00002 0.00037 2.01673 A7 1.91556 -0.00003 0.00040 -0.00115 -0.00076 1.91480 A8 1.91541 -0.00004 -0.00048 0.00049 0.00001 1.91542 A9 1.95062 0.00002 -0.00047 0.00071 0.00024 1.95086 A10 1.87732 -0.00004 0.00011 -0.00066 -0.00055 1.87677 A11 1.89612 0.00002 0.00019 -0.00010 0.00009 1.89621 A12 1.90725 0.00007 0.00029 0.00065 0.00094 1.90819 A13 1.89279 -0.00003 0.00032 -0.00016 0.00016 1.89295 A14 1.90554 0.00002 -0.00002 0.00022 0.00020 1.90574 A15 1.95169 0.00011 0.00010 0.00074 0.00084 1.95253 A16 1.88316 -0.00001 0.00003 -0.00052 -0.00049 1.88268 A17 1.90399 -0.00003 -0.00021 -0.00019 -0.00040 1.90359 A18 1.92512 -0.00006 -0.00021 -0.00014 -0.00035 1.92477 A19 2.03140 -0.00004 0.00027 -0.00054 -0.00026 2.03114 A20 2.12540 0.00000 -0.00021 0.00027 0.00007 2.12546 A21 2.12639 0.00004 -0.00008 0.00027 0.00019 2.12658 A22 2.18206 0.00004 -0.00010 0.00023 0.00014 2.18219 A23 2.01234 -0.00002 0.00027 -0.00028 -0.00001 2.01232 A24 2.08875 -0.00002 -0.00016 0.00006 -0.00009 2.08865 D1 -0.00824 -0.00002 0.00016 0.00161 0.00176 -0.00647 D2 -3.12840 -0.00015 -0.00317 -0.00007 -0.00325 -3.13165 D3 3.13142 0.00019 0.00254 0.00310 0.00564 3.13706 D4 0.01126 0.00005 -0.00079 0.00142 0.00063 0.01189 D5 -2.06438 0.00008 0.00070 -0.00593 -0.00523 -2.06961 D6 -0.00482 -0.00001 0.00079 -0.00713 -0.00635 -0.01117 D7 2.11396 0.00007 0.00051 -0.00550 -0.00499 2.10898 D8 1.09779 -0.00005 -0.00249 -0.00754 -0.01004 1.08775 D9 -3.12584 -0.00014 -0.00241 -0.00874 -0.01116 -3.13699 D10 -1.00705 -0.00006 -0.00269 -0.00711 -0.00980 -1.01685 D11 -2.99813 -0.00001 0.00080 -0.00531 -0.00451 -3.00263 D12 -0.95041 -0.00003 0.00101 -0.00590 -0.00489 -0.95530 D13 1.18489 -0.00002 0.00079 -0.00543 -0.00464 1.18025 D14 1.16892 0.00001 0.00048 -0.00425 -0.00378 1.16515 D15 -3.06655 -0.00001 0.00069 -0.00484 -0.00416 -3.07071 D16 -0.93125 -0.00001 0.00046 -0.00437 -0.00391 -0.93516 D17 -0.87463 0.00001 0.00008 -0.00377 -0.00369 -0.87832 D18 1.17309 -0.00001 0.00029 -0.00436 -0.00407 1.16901 D19 -2.97479 -0.00001 0.00007 -0.00389 -0.00382 -2.97862 D20 -2.03600 -0.00009 0.00097 -0.01241 -0.01144 -2.04743 D21 1.09531 0.00002 0.00413 -0.01126 -0.00713 1.08818 D22 2.15358 -0.00011 0.00065 -0.01255 -0.01190 2.14167 D23 -0.99830 0.00000 0.00381 -0.01141 -0.00760 -1.00590 D24 0.08807 -0.00004 0.00086 -0.01172 -0.01086 0.07721 D25 -3.06381 0.00008 0.00402 -0.01057 -0.00655 -3.07036 D26 -0.00663 -0.00007 0.00012 -0.00023 -0.00011 -0.00673 D27 -3.13751 -0.00019 -0.00316 -0.00142 -0.00459 3.14108 D28 3.13452 0.00016 0.00317 0.00070 0.00388 3.13840 D29 0.00363 0.00004 -0.00011 -0.00049 -0.00060 0.00303 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.030263 0.001800 NO RMS Displacement 0.007733 0.001200 NO Predicted change in Energy=-4.000247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060620 0.200068 0.056787 2 1 0 0.145447 0.051335 1.116518 3 1 0 0.853823 0.754638 -0.410658 4 6 0 -0.959753 -0.269511 -0.629553 5 1 0 -1.733144 -0.823671 -0.128985 6 6 0 -1.135206 -0.107921 -2.119078 7 1 0 -2.044500 0.452081 -2.322531 8 1 0 -0.304894 0.458184 -2.526486 9 6 0 -1.225220 -1.480429 -2.841000 10 1 0 -1.207595 -1.306820 -3.913593 11 1 0 -0.355711 -2.074725 -2.586022 12 6 0 -2.534687 -3.383470 -1.863010 13 1 0 -1.641382 -3.901511 -1.566121 14 1 0 -3.465168 -3.865385 -1.630084 15 6 0 -2.489626 -2.222535 -2.482327 16 1 0 -3.406632 -1.733018 -2.765048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073475 0.000000 3 H 1.074814 1.824472 0.000000 4 C 1.316331 2.091214 2.094244 0.000000 5 H 2.073679 2.417855 3.043485 1.075079 0.000000 6 C 2.501848 3.483463 2.760243 1.508502 2.197794 7 H 3.186878 4.096770 3.485265 2.136245 2.556585 8 H 2.621740 3.693211 2.430481 2.134650 3.071003 9 C 3.588122 4.459482 3.901860 2.535210 2.836255 10 H 4.432041 5.383059 4.557368 3.452875 3.851349 11 H 3.511759 4.298848 3.768352 2.729732 3.082124 12 C 4.823171 5.278124 5.542136 3.701158 3.194039 13 H 4.727958 5.100422 5.407483 3.812243 3.398069 14 H 5.639559 5.993418 6.440909 4.495384 3.808573 15 C 4.338186 5.006574 4.932953 3.096383 2.840300 16 H 4.870463 5.555874 5.466541 3.562220 3.252122 6 7 8 9 10 6 C 0.000000 7 H 1.087111 0.000000 8 H 1.084377 1.751531 0.000000 9 C 1.553400 2.162088 2.168903 0.000000 10 H 2.159371 2.515078 2.419540 1.086695 0.000000 11 H 2.166557 3.050603 2.534118 1.083626 1.754374 12 C 3.571182 3.893956 4.491156 2.508532 3.206015 13 H 3.866950 4.437163 4.659982 2.767696 3.525792 14 H 4.448188 4.597640 5.429928 3.488796 4.105765 15 C 2.537321 2.716108 3.458505 1.509334 2.128534 16 H 2.866635 2.612639 3.805136 2.197301 2.517253 11 12 13 14 15 11 H 0.000000 12 C 2.642630 0.000000 13 H 2.455666 1.074478 0.000000 14 H 3.713355 1.073449 1.825265 0.000000 15 C 2.141540 1.316569 2.092345 2.092118 0.000000 16 H 3.075213 2.073151 3.042350 2.416311 1.077246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537618 -0.684063 0.181811 2 1 0 -2.954270 -1.671774 0.125462 3 1 0 -3.142615 0.060409 0.666542 4 6 0 -1.352710 -0.402112 -0.317415 5 1 0 -0.773398 -1.173512 -0.791899 6 6 0 -0.703332 0.958343 -0.262197 7 1 0 -0.537229 1.326561 -1.271471 8 1 0 -1.363291 1.659323 0.236757 9 6 0 0.659673 0.916549 0.481794 10 1 0 1.010390 1.936440 0.614938 11 1 0 0.515885 0.483398 1.464622 12 6 0 2.276875 -0.969169 0.133285 13 1 0 2.046670 -1.399925 1.090342 14 1 0 3.007692 -1.486228 -0.459039 15 6 0 1.696576 0.135065 -0.287755 16 1 0 1.953382 0.537628 -1.253391 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0067639 1.9297676 1.6593689 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 217.6518014115 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) = -231.692661021 A.U. after 9 cycles Convg = 0.6327D-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 -0.000046990 0.000003591 -0.000001056 2 1 0.000000263 0.000015704 0.000009534 3 1 0.000015271 -0.000041968 -0.000004277 4 6 0.000035786 0.000048868 -0.000020862 5 1 0.000033697 -0.000041778 -0.000008020 6 6 -0.000017433 -0.000061785 0.000039040 7 1 -0.000038131 0.000009041 -0.000037753 8 1 -0.000004893 -0.000032989 -0.000008322 9 6 -0.000008577 0.000019040 0.000009510 10 1 -0.000006672 0.000016558 -0.000011230 11 1 -0.000000751 0.000002701 0.000014937 12 6 0.000023568 0.000099532 -0.000086034 13 1 -0.000008663 0.000025741 0.000033240 14 1 -0.000000875 -0.000007953 -0.000022749 15 6 0.000031429 -0.000062963 0.000089097 16 1 -0.000007030 0.000008661 0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099532 RMS 0.000034138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139467 RMS 0.000027857 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 8.30D-01 RLast= 3.46D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00216 0.00242 0.00266 0.01281 0.01688 Eigenvalues --- 0.02642 0.02682 0.02879 0.03972 0.04029 Eigenvalues --- 0.04482 0.05260 0.05351 0.09007 0.09759 Eigenvalues --- 0.12246 0.12856 0.13577 0.15870 0.16000 Eigenvalues --- 0.16002 0.16014 0.16032 0.20363 0.21461 Eigenvalues --- 0.22034 0.22944 0.27530 0.28509 0.30629 Eigenvalues --- 0.36644 0.37127 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37263 0.37346 0.37480 Eigenvalues --- 0.54397 0.610631000.000001000.000001000.00000 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=-2.70249882D-07. Quartic linear search produced a step of -0.14392. Iteration 1 RMS(Cart)= 0.00140196 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 R2 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03109 R3 2.48751 -0.00003 0.00001 -0.00007 -0.00006 2.48745 R4 2.03161 -0.00001 -0.00002 0.00001 0.00000 2.03160 R5 2.85066 -0.00002 0.00003 -0.00013 -0.00011 2.85055 R6 2.05434 0.00004 0.00002 0.00007 0.00009 2.05443 R7 2.04918 -0.00002 -0.00001 -0.00002 -0.00003 2.04914 R8 2.93550 -0.00011 -0.00008 -0.00018 -0.00026 2.93524 R9 2.05356 0.00001 0.00002 0.00000 0.00003 2.05358 R10 2.04776 0.00000 0.00001 0.00000 0.00000 2.04776 R11 2.85223 -0.00006 -0.00006 -0.00012 -0.00018 2.85205 R12 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R13 2.02852 0.00000 -0.00001 0.00001 0.00001 2.02853 R14 2.48795 -0.00014 -0.00005 -0.00015 -0.00020 2.48776 R15 2.03570 0.00001 0.00000 0.00003 0.00003 2.03573 A1 2.02919 0.00000 0.00002 -0.00008 -0.00007 2.02913 A2 2.12534 0.00001 -0.00001 0.00009 0.00008 2.12542 A3 2.12865 -0.00001 -0.00001 -0.00001 -0.00001 2.12864 A4 2.09295 -0.00002 -0.00001 -0.00007 -0.00008 2.09287 A5 2.17340 0.00003 0.00005 0.00007 0.00011 2.17351 A6 2.01673 -0.00001 -0.00005 0.00001 -0.00005 2.01668 A7 1.91480 0.00003 0.00011 0.00019 0.00030 1.91510 A8 1.91542 0.00001 0.00000 -0.00001 -0.00001 1.91541 A9 1.95086 -0.00001 -0.00003 -0.00004 -0.00007 1.95079 A10 1.87677 0.00001 0.00008 -0.00004 0.00004 1.87680 A11 1.89621 -0.00002 -0.00001 -0.00004 -0.00005 1.89615 A12 1.90819 -0.00002 -0.00014 -0.00006 -0.00020 1.90799 A13 1.89295 0.00001 -0.00002 0.00005 0.00003 1.89298 A14 1.90574 0.00000 -0.00003 -0.00003 -0.00006 1.90568 A15 1.95253 -0.00003 -0.00012 0.00004 -0.00008 1.95245 A16 1.88268 0.00001 0.00007 0.00002 0.00009 1.88277 A17 1.90359 0.00001 0.00006 -0.00008 -0.00003 1.90357 A18 1.92477 0.00001 0.00005 0.00000 0.00005 1.92482 A19 2.03114 0.00000 0.00004 -0.00007 -0.00003 2.03111 A20 2.12546 0.00000 -0.00001 0.00004 0.00003 2.12549 A21 2.12658 0.00000 -0.00003 0.00003 0.00000 2.12658 A22 2.18219 -0.00001 -0.00002 0.00003 0.00001 2.18220 A23 2.01232 0.00000 0.00000 -0.00002 -0.00001 2.01231 A24 2.08865 0.00001 0.00001 0.00000 0.00001 2.08866 D1 -0.00647 -0.00002 -0.00025 -0.00060 -0.00085 -0.00733 D2 -3.13165 0.00000 0.00047 -0.00049 -0.00003 -3.13168 D3 3.13706 -0.00005 -0.00081 -0.00064 -0.00145 3.13561 D4 0.01189 -0.00003 -0.00009 -0.00054 -0.00063 0.01126 D5 -2.06961 -0.00002 0.00075 -0.00108 -0.00032 -2.06994 D6 -0.01117 0.00001 0.00091 -0.00102 -0.00011 -0.01128 D7 2.10898 -0.00001 0.00072 -0.00113 -0.00041 2.10856 D8 1.08775 0.00000 0.00144 -0.00098 0.00047 1.08822 D9 -3.13699 0.00003 0.00161 -0.00092 0.00069 -3.13630 D10 -1.01685 0.00000 0.00141 -0.00103 0.00038 -1.01647 D11 -3.00263 0.00001 0.00065 0.00044 0.00109 -3.00155 D12 -0.95530 0.00002 0.00070 0.00048 0.00118 -0.95412 D13 1.18025 0.00002 0.00067 0.00049 0.00115 1.18140 D14 1.16515 -0.00001 0.00054 0.00025 0.00079 1.16594 D15 -3.07071 0.00000 0.00060 0.00029 0.00089 -3.06982 D16 -0.93516 -0.00001 0.00056 0.00030 0.00086 -0.93430 D17 -0.87832 0.00000 0.00053 0.00036 0.00089 -0.87743 D18 1.16901 0.00001 0.00059 0.00040 0.00098 1.17000 D19 -2.97862 0.00000 0.00055 0.00040 0.00095 -2.97766 D20 -2.04743 0.00001 0.00165 -0.00009 0.00156 -2.04588 D21 1.08818 0.00001 0.00103 0.00117 0.00220 1.09037 D22 2.14167 0.00001 0.00171 -0.00012 0.00159 2.14327 D23 -1.00590 0.00002 0.00109 0.00114 0.00223 -1.00367 D24 0.07721 -0.00001 0.00156 -0.00010 0.00146 0.07868 D25 -3.07036 0.00000 0.00094 0.00116 0.00210 -3.06826 D26 -0.00673 0.00004 0.00002 0.00124 0.00125 -0.00548 D27 3.14108 0.00003 0.00066 -0.00007 0.00059 -3.14151 D28 3.13840 0.00003 -0.00056 0.00153 0.00098 3.13937 D29 0.00303 0.00002 0.00009 0.00022 0.00031 0.00334 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006142 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-2.310662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060954 0.199765 0.056581 2 1 0 0.146354 0.050761 1.116240 3 1 0 0.854054 0.754246 -0.411125 4 6 0 -0.959552 -0.269885 -0.629455 5 1 0 -1.732124 -0.825096 -0.128792 6 6 0 -1.135847 -0.107937 -2.118785 7 1 0 -2.045587 0.451545 -2.321936 8 1 0 -0.306000 0.458639 -2.526439 9 6 0 -1.225186 -1.480205 -2.840954 10 1 0 -1.207098 -1.306406 -3.913522 11 1 0 -0.355681 -2.074334 -2.585569 12 6 0 -2.534832 -3.382654 -1.862500 13 1 0 -1.641691 -3.899373 -1.562871 14 1 0 -3.465341 -3.865198 -1.630977 15 6 0 -2.489581 -2.222502 -2.483044 16 1 0 -3.406471 -1.734056 -2.768044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073486 0.000000 3 H 1.074805 1.824437 0.000000 4 C 1.316301 2.091241 2.094201 0.000000 5 H 2.073604 2.417831 3.043411 1.075077 0.000000 6 C 2.501845 3.483476 2.760284 1.508446 2.197712 7 H 3.187201 4.097107 3.485792 2.136452 2.556942 8 H 2.621767 3.693250 2.430569 2.134578 3.070915 9 C 3.587780 4.459189 3.901293 2.534988 2.835838 10 H 4.431504 5.382587 4.556471 3.452644 3.851168 11 H 3.510850 4.297843 3.767297 2.728934 3.080738 12 C 4.822313 5.277308 5.541207 3.700167 3.192364 13 H 4.724887 5.096891 5.404760 3.809168 3.393514 14 H 5.639728 5.993853 6.440844 4.495364 3.808257 15 C 4.338468 5.007067 4.932928 3.096691 2.840597 16 H 4.872495 5.558399 5.467979 3.564376 3.255042 6 7 8 9 10 6 C 0.000000 7 H 1.087160 0.000000 8 H 1.084359 1.751580 0.000000 9 C 1.553265 2.161965 2.168626 0.000000 10 H 2.159280 2.515274 2.418959 1.086708 0.000000 11 H 2.166394 3.050467 2.534149 1.083628 1.754446 12 C 3.570240 3.892495 4.490438 2.508357 3.206302 13 H 3.865218 4.435064 4.658841 2.767552 3.526742 14 H 4.447642 4.596455 5.429443 3.488629 4.105738 15 C 2.537059 2.715440 3.458095 1.509238 2.128441 16 H 2.867322 2.613019 3.805155 2.197216 2.516395 11 12 13 14 15 11 H 0.000000 12 C 2.642580 0.000000 13 H 2.455708 1.074466 0.000000 14 H 3.713277 1.073452 1.825241 0.000000 15 C 2.141494 1.316463 2.092256 2.092027 0.000000 16 H 3.075127 2.073076 3.042284 2.416228 1.077261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537627 -0.683619 0.181500 2 1 0 -2.954519 -1.671252 0.125346 3 1 0 -3.142364 0.060970 0.666358 4 6 0 -1.352570 -0.402020 -0.317491 5 1 0 -0.773005 -1.173880 -0.790912 6 6 0 -0.702861 0.958227 -0.262579 7 1 0 -0.535986 1.326212 -1.271864 8 1 0 -1.362789 1.659555 0.235887 9 6 0 0.659551 0.916317 0.482209 10 1 0 1.010031 1.936208 0.616082 11 1 0 0.515155 0.482577 1.464690 12 6 0 2.275946 -0.969708 0.132882 13 1 0 2.043338 -1.402517 1.088416 14 1 0 3.007908 -1.485779 -0.458897 15 6 0 1.696965 0.135485 -0.287123 16 1 0 1.955807 0.539815 -1.251493 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071946 1.9302443 1.6596568 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 217.6645701110 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) = -231.692661211 A.U. after 8 cycles Convg = 0.8514D-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 0.000013355 -0.000004974 0.000006363 2 1 -0.000001698 -0.000001263 -0.000001910 3 1 -0.000006086 0.000011260 -0.000000002 4 6 -0.000000806 -0.000015964 -0.000007032 5 1 -0.000006390 0.000009506 0.000001640 6 6 0.000007039 -0.000002061 -0.000001547 7 1 -0.000003006 0.000003030 -0.000000726 8 1 0.000001107 0.000001306 -0.000000712 9 6 0.000004781 0.000010935 0.000016925 10 1 -0.000003347 0.000001007 0.000001371 11 1 -0.000001019 -0.000001037 0.000001466 12 6 -0.000001501 -0.000010138 0.000013344 13 1 0.000002144 -0.000001505 -0.000005925 14 1 -0.000000198 0.000006211 0.000008445 15 6 -0.000006913 -0.000008616 -0.000038343 16 1 0.000002538 0.000002303 0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038343 RMS 0.000008494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014272 RMS 0.000004197 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 8.23D-01 RLast= 6.14D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00221 0.00242 0.00259 0.01400 0.01707 Eigenvalues --- 0.02643 0.02666 0.03303 0.03996 0.04087 Eigenvalues --- 0.04490 0.05253 0.05337 0.08986 0.09733 Eigenvalues --- 0.12271 0.12832 0.13586 0.15870 0.15999 Eigenvalues --- 0.16004 0.16006 0.16032 0.20312 0.21383 Eigenvalues --- 0.21977 0.22950 0.27447 0.28486 0.30321 Eigenvalues --- 0.36643 0.37055 0.37217 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37273 0.37300 0.37441 Eigenvalues --- 0.54278 0.612701000.000001000.000001000.00000 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=-2.17535369D-08. Quartic linear search produced a step of -0.15142. Iteration 1 RMS(Cart)= 0.00035603 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R3 2.48745 0.00001 0.00001 0.00000 0.00001 2.48746 R4 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85055 0.00000 0.00002 -0.00003 -0.00001 2.85054 R6 2.05443 0.00000 -0.00001 0.00003 0.00002 2.05445 R7 2.04914 0.00000 0.00001 0.00000 0.00000 2.04914 R8 2.93524 0.00000 0.00004 -0.00006 -0.00002 2.93523 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R11 2.85205 0.00001 0.00003 -0.00003 0.00000 2.85204 R12 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R13 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R14 2.48776 0.00001 0.00003 -0.00003 0.00000 2.48776 R15 2.03573 0.00000 0.00000 0.00000 -0.00001 2.03572 A1 2.02913 0.00000 0.00001 0.00000 0.00001 2.02914 A2 2.12542 0.00000 -0.00001 0.00001 -0.00001 2.12541 A3 2.12864 0.00000 0.00000 -0.00001 0.00000 2.12863 A4 2.09287 0.00000 0.00001 -0.00001 0.00000 2.09288 A5 2.17351 0.00000 -0.00002 0.00003 0.00002 2.17353 A6 2.01668 0.00000 0.00001 -0.00002 -0.00002 2.01666 A7 1.91510 0.00000 -0.00005 0.00006 0.00002 1.91512 A8 1.91541 0.00000 0.00000 0.00001 0.00001 1.91542 A9 1.95079 0.00000 0.00001 -0.00002 -0.00001 1.95078 A10 1.87680 0.00000 -0.00001 0.00001 0.00000 1.87680 A11 1.89615 0.00000 0.00001 -0.00003 -0.00002 1.89614 A12 1.90799 0.00000 0.00003 -0.00004 -0.00001 1.90799 A13 1.89298 0.00000 0.00000 -0.00002 -0.00003 1.89295 A14 1.90568 0.00000 0.00001 0.00000 0.00001 1.90569 A15 1.95245 0.00001 0.00001 -0.00002 0.00000 1.95244 A16 1.88277 0.00000 -0.00001 0.00004 0.00003 1.88280 A17 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A18 1.92482 0.00000 -0.00001 0.00000 0.00000 1.92482 A19 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 A20 2.12549 0.00000 0.00000 -0.00001 -0.00001 2.12548 A21 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A22 2.18220 0.00000 0.00000 -0.00001 -0.00001 2.18219 A23 2.01231 0.00000 0.00000 -0.00001 0.00000 2.01231 A24 2.08866 0.00000 0.00000 0.00001 0.00001 2.08868 D1 -0.00733 0.00000 0.00013 -0.00001 0.00012 -0.00720 D2 -3.13168 0.00000 0.00000 -0.00023 -0.00022 -3.13190 D3 3.13561 0.00001 0.00022 0.00022 0.00044 3.13605 D4 0.01126 0.00001 0.00010 0.00000 0.00009 0.01135 D5 -2.06994 0.00000 0.00005 0.00062 0.00067 -2.06927 D6 -0.01128 0.00000 0.00002 0.00067 0.00068 -0.01059 D7 2.10856 0.00000 0.00006 0.00062 0.00068 2.10924 D8 1.08822 0.00000 -0.00007 0.00040 0.00033 1.08855 D9 -3.13630 0.00000 -0.00010 0.00046 0.00035 -3.13595 D10 -1.01647 0.00000 -0.00006 0.00041 0.00035 -1.01612 D11 -3.00155 0.00000 -0.00016 0.00014 -0.00002 -3.00157 D12 -0.95412 0.00000 -0.00018 0.00018 0.00000 -0.95412 D13 1.18140 0.00000 -0.00017 0.00017 0.00000 1.18140 D14 1.16594 0.00000 -0.00012 0.00009 -0.00003 1.16591 D15 -3.06982 0.00000 -0.00013 0.00013 0.00000 -3.06983 D16 -0.93430 0.00000 -0.00013 0.00012 -0.00001 -0.93430 D17 -0.87743 0.00000 -0.00013 0.00012 -0.00001 -0.87744 D18 1.17000 0.00000 -0.00015 0.00016 0.00001 1.17001 D19 -2.97766 0.00000 -0.00014 0.00015 0.00001 -2.97766 D20 -2.04588 0.00000 -0.00024 0.00063 0.00040 -2.04548 D21 1.09037 -0.00001 -0.00033 0.00015 -0.00018 1.09019 D22 2.14327 0.00001 -0.00024 0.00067 0.00043 2.14370 D23 -1.00367 -0.00001 -0.00034 0.00019 -0.00015 -1.00381 D24 0.07868 0.00001 -0.00022 0.00062 0.00040 0.07908 D25 -3.06826 0.00000 -0.00032 0.00014 -0.00018 -3.06844 D26 -0.00548 -0.00001 -0.00019 -0.00024 -0.00043 -0.00591 D27 -3.14151 0.00000 -0.00009 0.00026 0.00017 -3.14134 D28 3.13937 -0.00001 -0.00015 -0.00036 -0.00051 3.13886 D29 0.00334 0.00000 -0.00005 0.00013 0.00009 0.00343 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.713107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,15) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0745 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0735 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3165 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2605 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7776 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9618 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9128 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5331 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5474 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7274 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7448 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7721 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.533 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6416 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3199 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4595 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1876 -DE/DX = 0.0 ! ! A15 A(6,9,15) 111.867 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8749 -DE/DX = 0.0 ! ! A17 A(10,9,15) 109.0665 -DE/DX = 0.0 ! ! A18 A(11,9,15) 110.2842 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3738 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.7816 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8443 -DE/DX = 0.0 ! ! A22 A(9,15,12) 125.0309 -DE/DX = 0.0 ! ! A23 A(9,15,16) 115.2968 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6716 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4197 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.4318 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6572 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6452 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5987 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6461 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8116 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3504 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.697 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2393 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9759 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6671 -DE/DX = 0.0 ! ! D13 D(4,6,9,15) 67.6894 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8033 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8879 -DE/DX = 0.0 ! ! D16 D(7,6,9,15) -53.5313 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2729 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0359 -DE/DX = 0.0 ! ! D19 D(8,6,9,15) -170.6076 -DE/DX = 0.0 ! ! D20 D(6,9,15,12) -117.2201 -DE/DX = 0.0 ! ! D21 D(6,9,15,16) 62.4738 -DE/DX = 0.0 ! ! D22 D(10,9,15,12) 122.8001 -DE/DX = 0.0 ! ! D23 D(10,9,15,16) -57.506 -DE/DX = 0.0 ! ! D24 D(11,9,15,12) 4.5079 -DE/DX = 0.0 ! ! D25 D(11,9,15,16) -175.7982 -DE/DX = 0.0 ! ! D26 D(13,12,15,9) -0.3141 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -179.9955 -DE/DX = 0.0 ! ! D28 D(14,12,15,9) 179.8729 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 0.1915 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060954 0.199765 0.056581 2 1 0 0.146354 0.050761 1.116240 3 1 0 0.854054 0.754246 -0.411125 4 6 0 -0.959552 -0.269885 -0.629455 5 1 0 -1.732124 -0.825096 -0.128792 6 6 0 -1.135847 -0.107937 -2.118785 7 1 0 -2.045587 0.451545 -2.321936 8 1 0 -0.306000 0.458639 -2.526439 9 6 0 -1.225186 -1.480205 -2.840954 10 1 0 -1.207098 -1.306406 -3.913522 11 1 0 -0.355681 -2.074334 -2.585569 12 6 0 -2.534832 -3.382654 -1.862500 13 1 0 -1.641691 -3.899373 -1.562871 14 1 0 -3.465341 -3.865198 -1.630977 15 6 0 -2.489581 -2.222502 -2.483044 16 1 0 -3.406471 -1.734056 -2.768044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073486 0.000000 3 H 1.074805 1.824437 0.000000 4 C 1.316301 2.091241 2.094201 0.000000 5 H 2.073604 2.417831 3.043411 1.075077 0.000000 6 C 2.501845 3.483476 2.760284 1.508446 2.197712 7 H 3.187201 4.097107 3.485792 2.136452 2.556942 8 H 2.621767 3.693250 2.430569 2.134578 3.070915 9 C 3.587780 4.459189 3.901293 2.534988 2.835838 10 H 4.431504 5.382587 4.556471 3.452644 3.851168 11 H 3.510850 4.297843 3.767297 2.728934 3.080738 12 C 4.822313 5.277308 5.541207 3.700167 3.192364 13 H 4.724887 5.096891 5.404760 3.809168 3.393514 14 H 5.639728 5.993853 6.440844 4.495364 3.808257 15 C 4.338468 5.007067 4.932928 3.096691 2.840597 16 H 4.872495 5.558399 5.467979 3.564376 3.255042 6 7 8 9 10 6 C 0.000000 7 H 1.087160 0.000000 8 H 1.084359 1.751580 0.000000 9 C 1.553265 2.161965 2.168626 0.000000 10 H 2.159280 2.515274 2.418959 1.086708 0.000000 11 H 2.166394 3.050467 2.534149 1.083628 1.754446 12 C 3.570240 3.892495 4.490438 2.508357 3.206302 13 H 3.865218 4.435064 4.658841 2.767552 3.526742 14 H 4.447642 4.596455 5.429443 3.488629 4.105738 15 C 2.537059 2.715440 3.458095 1.509238 2.128441 16 H 2.867322 2.613019 3.805155 2.197216 2.516395 11 12 13 14 15 11 H 0.000000 12 C 2.642580 0.000000 13 H 2.455708 1.074466 0.000000 14 H 3.713277 1.073452 1.825241 0.000000 15 C 2.141494 1.316463 2.092256 2.092027 0.000000 16 H 3.075127 2.073076 3.042284 2.416228 1.077261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537627 -0.683619 0.181500 2 1 0 -2.954519 -1.671252 0.125346 3 1 0 -3.142364 0.060970 0.666358 4 6 0 -1.352570 -0.402020 -0.317491 5 1 0 -0.773005 -1.173880 -0.790912 6 6 0 -0.702861 0.958227 -0.262579 7 1 0 -0.535986 1.326212 -1.271864 8 1 0 -1.362789 1.659555 0.235887 9 6 0 0.659551 0.916317 0.482209 10 1 0 1.010031 1.936208 0.616082 11 1 0 0.515155 0.482577 1.464690 12 6 0 2.275946 -0.969708 0.132882 13 1 0 2.043338 -1.402517 1.088416 14 1 0 3.007908 -1.485779 -0.458897 15 6 0 1.696965 0.135485 -0.287123 16 1 0 1.955807 0.539815 -1.251493 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071946 1.9302443 1.6596568 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18424 0.19628 0.29151 0.30099 0.30626 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35810 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59833 0.60602 0.86674 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96969 1.01302 1.02701 1.04080 Alpha virt. eigenvalues -- 1.08679 1.10364 1.11574 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40322 1.43618 Alpha virt. eigenvalues -- 1.44694 1.53742 1.59655 1.63878 1.66019 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01319 2.08161 2.33008 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195734 0.396777 0.399797 0.544564 -0.038971 -0.080366 2 H 0.396777 0.467844 -0.021973 -0.051772 -0.001941 0.002671 3 H 0.399797 -0.021973 0.472547 -0.054819 0.002189 -0.001841 4 C 0.544564 -0.051772 -0.054819 5.290702 0.394989 0.265667 5 H -0.038971 -0.001941 0.002189 0.394989 0.441883 -0.039530 6 C -0.080366 0.002671 -0.001841 0.265667 -0.039530 5.462615 7 H 0.000667 -0.000066 0.000083 -0.048367 -0.000050 0.383748 8 H 0.001973 0.000058 0.002396 -0.050608 0.002173 0.393964 9 C 0.000538 -0.000070 0.000013 -0.090475 -0.001723 0.248853 10 H -0.000026 0.000001 -0.000001 0.004085 0.000020 -0.044833 11 H 0.000864 -0.000011 0.000046 -0.000314 0.000338 -0.041344 12 C 0.000054 0.000000 0.000000 0.000110 0.001671 0.000617 13 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 14 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 15 C 0.000198 0.000001 -0.000001 -0.000166 0.004259 -0.091477 16 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 7 8 9 10 11 12 1 C 0.000667 0.001973 0.000538 -0.000026 0.000864 0.000054 2 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000000 3 H 0.000083 0.002396 0.000013 -0.000001 0.000046 0.000000 4 C -0.048367 -0.050608 -0.090475 0.004085 -0.000314 0.000110 5 H -0.000050 0.002173 -0.001723 0.000020 0.000338 0.001671 6 C 0.383748 0.393964 0.248853 -0.044833 -0.041344 0.000617 7 H 0.514255 -0.023285 -0.048715 -0.000457 0.003157 0.000180 8 H -0.023285 0.491676 -0.037509 -0.002192 -0.000745 -0.000048 9 C -0.048715 -0.037509 5.455959 0.386854 0.388731 -0.078896 10 H -0.000457 -0.002192 0.386854 0.503822 -0.021921 0.001058 11 H 0.003157 -0.000745 0.388731 -0.021921 0.489416 0.001850 12 C 0.000180 -0.000048 -0.078896 0.001058 0.001850 5.195639 13 H 0.000006 0.000000 -0.001786 0.000055 0.002247 0.399408 14 H 0.000000 0.000001 0.002579 -0.000063 0.000054 0.395995 15 C -0.001454 0.003525 0.270151 -0.048694 -0.048854 0.541984 16 H 0.001978 -0.000037 -0.040631 -0.000655 0.002209 -0.041058 13 14 15 16 1 C 0.000004 0.000000 0.000198 0.000000 2 H 0.000000 0.000000 0.000001 0.000000 3 H 0.000000 0.000000 -0.000001 0.000000 4 C 0.000066 0.000002 -0.000166 0.000154 5 H 0.000050 0.000035 0.004259 0.000078 6 C 0.000001 -0.000071 -0.091477 0.000038 7 H 0.000006 0.000000 -0.001454 0.001978 8 H 0.000000 0.000001 0.003525 -0.000037 9 C -0.001786 0.002579 0.270151 -0.040631 10 H 0.000055 -0.000063 -0.048694 -0.000655 11 H 0.002247 0.000054 -0.048854 0.002209 12 C 0.399408 0.395995 0.541984 -0.041058 13 H 0.464954 -0.021371 -0.054377 0.002299 14 H -0.021371 0.466348 -0.051579 -0.002096 15 C -0.054377 -0.051579 5.288894 0.397757 16 H 0.002299 -0.002096 0.397757 0.460408 Mulliken atomic charges: 1 1 C -0.421809 2 H 0.208480 3 H 0.201564 4 C -0.203819 5 H 0.234530 6 C -0.458712 7 H 0.218319 8 H 0.218660 9 C -0.453871 10 H 0.222947 11 H 0.224275 12 C -0.418564 13 H 0.208445 14 H 0.210165 15 C -0.210167 16 H 0.219558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011765 2 H 0.000000 3 H 0.000000 4 C 0.030711 5 H 0.000000 6 C -0.021733 7 H 0.000000 8 H 0.000000 9 C -0.006649 10 H 0.000000 11 H 0.000000 12 C 0.000046 13 H 0.000000 14 H 0.000000 15 C 0.009391 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1590 Y= 0.2969 Z= -0.0513 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0492 YY= -37.4382 ZZ= -39.2180 XY= -0.8886 XZ= -2.1026 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4636 ZZ= -0.3162 XY= -0.8886 XZ= -2.1026 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7346 YYY= -0.4721 ZZZ= -0.0843 XYY= -0.1305 XXY= -4.9280 XXZ= 1.0556 XZZ= 4.0011 YZZ= 0.8151 YYZ= 0.1332 XYZ= -1.8112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8034 YYYY= -212.8961 ZZZZ= -90.0234 XXXY= -11.2137 XXXZ= -30.3073 YYYX= 2.8102 YYYZ= 1.4218 ZZZX= -2.5833 ZZZY= -2.9693 XXYY= -148.5246 XXZZ= -145.8644 YYZZ= -50.9600 XXYZ= 1.2986 YYXZ= 0.0249 ZZXY= -3.3503 N-N= 2.176645701110D+02 E-N=-9.735459856493D+02 KE= 2.312810881668D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 H,12,B13,9,A12,6,D11,0 C,12,B14,9,A13,6,D12,0 H,15,B15,12,A14,9,D13,0 Variables: B1=1.07348556 B2=1.07480499 B3=1.31630125 B4=1.07507744 B5=1.50844642 B6=1.08716004 B7=1.08435901 B8=1.55326458 B9=1.08670842 B10=1.08362834 B11=2.50835708 B12=1.07446578 B13=1.07345198 B14=1.31646331 B15=1.07726141 A1=116.26053233 A2=121.96180869 A3=119.91278053 A4=124.53311789 A5=109.72741897 A6=109.74481029 A7=111.77210855 A8=108.45950006 A9=109.18759185 A10=121.24742274 A11=92.26481768 A12=151.36133406 A13=29.51717042 A14=119.67164839 D1=179.92704338 D2=179.65723303 D3=0.64515057 D4=-118.59871444 D5=-0.64611916 D6=120.81162698 D7=-171.97589506 D8=-54.66709731 D9=41.13764355 D10=-105.4034378 D11=74.63850018 D12=74.86374187 D13=-179.68146585 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|09-Mar-2010|0||# opt hf/3-21g geom=connectivity||New Hexadiene Optimisation Gauche||0,1|C,0.0609539 079,0.1997650417,0.056581245|H,0.1463538614,0.0507610217,1.1162396349| H,0.8540543479,0.7542456766,-0.4111245144|C,-0.9595519521,-0.269885030 8,-0.6294548947|H,-1.7321242591,-0.8250964518,-0.1287915193|C,-1.13584 66904,-0.1079365952,-2.1187847631|H,-2.0455869627,0.4515445075,-2.3219 361531|H,-0.3060002651,0.4586385235,-2.5264390305|C,-1.2251864745,-1.4 80205032,-2.8409541284|H,-1.2070981139,-1.3064064518,-3.9135221017|H,- 0.3556806864,-2.0743335842,-2.5855694838|C,-2.5348315336,-3.382654089, -1.8624999284|H,-1.6416906537,-3.8993730868,-1.56287089|H,-3.465340645 8,-3.8651984456,-1.6309769355|C,-2.4895810916,-2.2225021731,-2.4830444 983|H,-3.4064711094,-1.7340558056,-2.7680444848||Version=IA32W-G03RevE .01|State=1-A|HF=-231.6926612|RMSD=8.514e-009|RMSF=8.494e-006|Thermal= 0.|Dipole=-0.0397588,0.0214036,-0.1262125|PG=C01 [X(C6H10)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 09 18:59:33 2010.