Entering Link 1 = C:\G03W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.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, 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-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=gauche3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # 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(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; ------- gauche3 ------- 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 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 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 1.54 B12 1.07 B13 1.3552 B14 1.07 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 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 0. D3 -180. D4 -90. D5 30. D6 150. D7 180. D8 -60. D9 60. D10 90. D11 -90. D12 0. D13 180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 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(4,6,9,12) 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(7,6,9,12) -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(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -1.173638 0.000000 -1.747600 6 6 0 -2.507317 0.000000 0.092400 7 1 0 -2.816199 -1.008806 0.270733 8 1 0 -2.379373 0.504403 1.027338 9 6 0 -3.580579 0.725963 -0.739878 10 1 0 -4.507226 0.725963 -0.204878 11 1 0 -3.271696 1.734769 -0.918211 12 6 0 -3.764721 0.000000 -2.085489 13 1 0 -4.483932 -0.787201 -2.174656 14 6 0 -3.015857 0.358176 -3.156693 15 1 0 -2.296647 1.145378 -3.067527 16 1 0 -3.143800 -0.146227 -4.091631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096368 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.569911 4.739981 5.492083 3.444314 3.744306 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 5.045241 5.590449 5.708110 3.717379 3.429302 14 C 4.380456 5.204673 4.748148 3.109335 2.346829 15 H 3.999525 4.868840 4.256196 2.878331 2.077317 16 H 5.162006 6.045436 5.407361 3.944430 3.065519 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 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 2.483995 14 C 3.308098 3.695370 4.234691 2.509019 3.327561 15 H 3.367701 4.006797 4.145553 2.691159 3.641061 16 H 4.234691 4.458877 5.216465 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.510009 -0.597307 0.023553 2 1 0 -3.171476 0.243725 0.018249 3 1 0 -2.904760 -1.587870 0.112191 4 6 0 -1.172265 -0.407918 -0.081993 5 1 0 -0.510798 -1.248949 -0.076688 6 6 0 -0.604119 1.017752 -0.209565 7 1 0 -0.543037 1.286156 -1.243552 8 1 0 -1.247009 1.704808 0.299893 9 6 0 0.801395 1.068275 0.417792 10 1 0 1.196146 2.058838 0.329154 11 1 0 0.740313 0.799872 1.451779 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 1.264437 -1.525433 0.966070 16 1 0 2.470513 -1.888348 -0.393479 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169759 2.2334483 1.7705371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050721617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.676752113 A.U. after 12 cycles Convg = 0.5389D-08 -V/T = 2.0022 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.400058 0.395432 0.533945 -0.037175 -0.084854 2 H 0.400058 0.469008 -0.019343 -0.054636 0.001835 -0.001427 3 H 0.395432 -0.019343 0.467298 -0.051971 -0.000871 0.002626 4 C 0.533945 -0.054636 -0.051971 5.327861 0.391795 0.278474 5 H -0.037175 0.001835 -0.000871 0.391795 0.421471 -0.031979 6 C -0.084854 -0.001427 0.002626 0.278474 -0.031979 5.454204 7 H -0.001183 0.000259 -0.000061 -0.047190 0.001069 0.383575 8 H 0.000227 0.001543 0.000056 -0.045841 0.001719 0.391913 9 C 0.002572 0.000010 -0.000077 -0.086644 -0.002845 0.238590 10 H -0.000046 -0.000001 0.000001 0.003946 0.000022 -0.042348 11 H 0.000224 0.000006 -0.000003 -0.000737 0.000623 -0.044586 12 C 0.000353 -0.000008 0.000003 -0.010218 0.001800 -0.098249 13 H -0.000001 0.000000 0.000000 0.000035 0.000092 0.001051 14 C 0.000239 -0.000004 0.000009 -0.008251 -0.000667 0.001246 15 H 0.000071 -0.000001 0.000000 -0.000752 -0.001373 0.000337 16 H -0.000001 0.000000 0.000000 0.000148 0.000296 -0.000066 7 8 9 10 11 12 1 C -0.001183 0.000227 0.002572 -0.000046 0.000224 0.000353 2 H 0.000259 0.001543 0.000010 -0.000001 0.000006 -0.000008 3 H -0.000061 0.000056 -0.000077 0.000001 -0.000003 0.000003 4 C -0.047190 -0.045841 -0.086644 0.003946 -0.000737 -0.010218 5 H 0.001069 0.001719 -0.002845 0.000022 0.000623 0.001800 6 C 0.383575 0.391913 0.238590 -0.042348 -0.044586 -0.098249 7 H 0.498790 -0.021920 -0.045897 -0.001221 0.003191 -0.001067 8 H -0.021920 0.484523 -0.039045 -0.001685 -0.001289 0.004044 9 C -0.045897 -0.039045 5.452833 0.389766 0.392583 0.282186 10 H -0.001221 -0.001685 0.389766 0.491407 -0.021227 -0.041960 11 H 0.003191 -0.001289 0.392583 -0.021227 0.481330 -0.045882 12 C -0.001067 0.004044 0.282186 -0.041960 -0.045882 5.314398 13 H 0.000496 -0.000031 -0.029946 -0.001477 0.001593 0.400334 14 C 0.000365 -0.000082 -0.090268 0.002704 -0.000395 0.520198 15 H 0.000022 -0.000012 -0.001637 0.000026 0.001537 -0.054743 16 H 0.000001 0.000001 0.002470 -0.000055 0.000054 -0.049547 13 14 15 16 1 C -0.000001 0.000239 0.000071 -0.000001 2 H 0.000000 -0.000004 -0.000001 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000035 -0.008251 -0.000752 0.000148 5 H 0.000092 -0.000667 -0.001373 0.000296 6 C 0.001051 0.001246 0.000337 -0.000066 7 H 0.000496 0.000365 0.000022 0.000001 8 H -0.000031 -0.000082 -0.000012 0.000001 9 C -0.029946 -0.090268 -0.001637 0.002470 10 H -0.001477 0.002704 0.000026 -0.000055 11 H 0.001593 -0.000395 0.001537 0.000054 12 C 0.400334 0.520198 -0.054743 -0.049547 13 H 0.440352 -0.039669 0.001916 -0.001310 14 C -0.039669 5.248869 0.402259 0.394429 15 H 0.001916 0.402259 0.461584 -0.018301 16 H -0.001310 0.394429 -0.018301 0.458660 Mulliken atomic charges: 1 1 C -0.428676 2 H 0.202700 3 H 0.206900 4 C -0.229963 5 H 0.254186 6 C -0.448507 7 H 0.230769 8 H 0.225879 9 C -0.464651 10 H 0.222150 11 H 0.232980 12 C -0.221642 13 H 0.226565 14 C -0.430982 15 H 0.209068 16 H 0.213220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 2 H 0.000000 3 H 0.000000 4 C 0.024224 5 H 0.000000 6 C 0.008142 7 H 0.000000 8 H 0.000000 9 C -0.009521 10 H 0.000000 11 H 0.000000 12 C 0.004923 13 H 0.000000 14 C -0.008693 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050721617D+02 E-N=-9.779556035879D+02 KE= 2.311595870470D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043376412 0.000814863 -0.031687347 2 1 0.005517165 0.000225151 0.002461049 3 1 0.004514326 -0.000298840 0.003436203 4 6 0.040693225 -0.000531727 0.047964463 5 1 -0.001758512 -0.003511559 0.005034990 6 6 0.013588820 0.006142361 -0.026995167 7 1 -0.003676110 -0.009987710 0.002681893 8 1 0.002260535 0.001996398 0.009392004 9 6 -0.004478514 -0.022554910 -0.015425137 10 1 -0.009180761 0.002910784 0.005242585 11 1 0.001316116 0.008695319 -0.001144608 12 6 0.029912773 0.032515437 -0.028453401 13 1 -0.001685230 -0.002373535 0.003395641 14 6 -0.037156930 -0.018222872 0.034383453 15 1 -0.000529453 0.002780004 -0.006399105 16 1 0.004038962 0.001400835 -0.003887518 ------------------------------------------------------------------- Cartesian Forces: Max 0.047964463 RMS 0.017586737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041772596 RMS 0.011908193 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=-3.59500842D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.18933999 RMS(Int)= 0.00578851 Iteration 2 RMS(Cart)= 0.01034014 RMS(Int)= 0.00048296 Iteration 3 RMS(Cart)= 0.00003288 RMS(Int)= 0.00048244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00246 0.00000 0.00358 0.00358 2.02559 R2 2.02201 0.00219 0.00000 0.00319 0.00319 2.02520 R3 2.56096 -0.04177 0.00000 -0.04317 -0.04317 2.51779 R4 2.02201 -0.00503 0.00000 -0.00733 -0.00733 2.01468 R5 2.91018 -0.00876 0.00000 -0.01622 -0.01622 2.89396 R6 2.02201 0.01092 0.00000 0.01591 0.01591 2.03791 R7 2.02201 0.00942 0.00000 0.01371 0.01371 2.03572 R8 2.91018 0.02145 0.00000 0.03970 0.03970 2.94988 R9 2.02201 0.01057 0.00000 0.01539 0.01539 2.03740 R10 2.02201 0.00877 0.00000 0.01277 0.01277 2.03478 R11 2.91018 -0.00610 0.00000 -0.01130 -0.01130 2.89888 R12 2.02201 0.00260 0.00000 0.00378 0.00378 2.02579 R13 2.56096 -0.04135 0.00000 -0.04273 -0.04273 2.51822 R14 2.02201 0.00116 0.00000 0.00168 0.00168 2.02369 R15 2.02201 0.00225 0.00000 0.00328 0.00328 2.02529 A1 2.09440 -0.00725 0.00000 -0.02198 -0.02198 2.07241 A2 2.09440 0.00391 0.00000 0.01186 0.01186 2.10626 A3 2.09440 0.00334 0.00000 0.01012 0.01012 2.10451 A4 2.09440 -0.00384 0.00000 -0.00765 -0.00768 2.08672 A5 2.09440 0.01124 0.00000 0.02610 0.02607 2.12047 A6 2.09440 -0.00740 0.00000 -0.01844 -0.01846 2.07593 A7 1.91063 -0.00918 0.00000 -0.00846 -0.00961 1.90103 A8 1.91063 -0.01453 0.00000 -0.03995 -0.03974 1.87089 A9 1.91063 0.03918 0.00000 0.09782 0.09757 2.00820 A10 1.91063 0.00415 0.00000 -0.01270 -0.01353 1.89710 A11 1.91063 -0.00979 0.00000 -0.01329 -0.01440 1.89623 A12 1.91063 -0.00983 0.00000 -0.02342 -0.02282 1.88781 A13 1.91063 -0.01235 0.00000 -0.04094 -0.04009 1.87054 A14 1.91063 -0.00361 0.00000 0.01069 0.00920 1.91983 A15 1.91063 0.03171 0.00000 0.07974 0.07918 1.98981 A16 1.91063 0.00290 0.00000 -0.01323 -0.01356 1.89708 A17 1.91063 -0.01072 0.00000 -0.03442 -0.03347 1.87716 A18 1.91063 -0.00793 0.00000 -0.00183 -0.00387 1.90676 A19 2.09440 -0.01499 0.00000 -0.03726 -0.03741 2.05698 A20 2.09440 0.02311 0.00000 0.05367 0.05352 2.14791 A21 2.09440 -0.00812 0.00000 -0.01641 -0.01656 2.07783 A22 2.09440 0.00412 0.00000 0.01250 0.01241 2.10681 A23 2.09440 0.00325 0.00000 0.00986 0.00976 2.10416 A24 2.09440 -0.00737 0.00000 -0.02236 -0.02245 2.07194 D1 3.14159 0.00031 0.00000 0.00435 0.00437 -3.13722 D2 0.00000 -0.00070 0.00000 -0.00808 -0.00810 -0.00810 D3 0.00000 0.00024 0.00000 0.00374 0.00376 0.00376 D4 3.14159 -0.00076 0.00000 -0.00869 -0.00872 3.13288 D5 -1.57080 0.00441 0.00000 0.01293 0.01294 -1.55785 D6 0.52360 -0.00503 0.00000 -0.03227 -0.03178 0.49182 D7 2.61799 -0.00197 0.00000 -0.02552 -0.02607 2.59192 D8 1.57080 0.00340 0.00000 0.00050 0.00054 1.57134 D9 -2.61799 -0.00603 0.00000 -0.04470 -0.04418 -2.66217 D10 -0.52360 -0.00297 0.00000 -0.03795 -0.03847 -0.56207 D11 3.14159 0.00540 0.00000 0.04460 0.04451 -3.09709 D12 -1.04720 -0.00082 0.00000 0.00986 0.00961 -1.03758 D13 1.04720 0.00667 0.00000 0.06300 0.06378 1.11098 D14 1.04720 -0.00135 0.00000 0.00320 0.00291 1.05011 D15 3.14159 -0.00757 0.00000 -0.03154 -0.03198 3.10961 D16 -1.04720 -0.00008 0.00000 0.02159 0.02218 -1.02502 D17 -1.04720 0.00558 0.00000 0.04123 0.04089 -1.00631 D18 1.04720 -0.00064 0.00000 0.00649 0.00600 1.05320 D19 -3.14159 0.00685 0.00000 0.05963 0.06016 -3.08143 D20 1.57080 -0.00718 0.00000 -0.07914 -0.07958 1.49121 D21 -1.57080 -0.00984 0.00000 -0.11212 -0.11241 -1.68320 D22 -0.52360 -0.00491 0.00000 -0.05675 -0.05654 -0.58014 D23 2.61799 -0.00758 0.00000 -0.08973 -0.08937 2.52862 D24 -2.61799 0.00296 0.00000 -0.01834 -0.01833 -2.63632 D25 0.52360 0.00029 0.00000 -0.05132 -0.05115 0.47245 D26 0.00000 -0.00209 0.00000 -0.01597 -0.01585 -0.01585 D27 3.14159 0.00059 0.00000 0.00941 0.00952 -3.13207 D28 3.14159 -0.00476 0.00000 -0.04894 -0.04905 3.09254 D29 0.00000 -0.00208 0.00000 -0.02357 -0.02368 -0.02368 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.626755 0.001800 NO RMS Displacement 0.185098 0.001200 NO Predicted change in Energy=-1.665546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067840 -0.013690 0.180902 2 1 0 -0.003382 0.029289 1.249565 3 1 0 1.039634 -0.039751 -0.270158 4 6 0 -1.030293 -0.035052 -0.573300 5 1 0 -0.938722 -0.081948 -1.634445 6 6 0 -2.429147 -0.009997 0.049446 7 1 0 -2.746472 -1.023397 0.237354 8 1 0 -2.349298 0.507075 0.991116 9 6 0 -3.521462 0.704366 -0.806875 10 1 0 -4.435311 0.688176 -0.235021 11 1 0 -3.241162 1.729381 -0.980606 12 6 0 -3.805014 0.022727 -2.151566 13 1 0 -4.513077 -0.782028 -2.165747 14 6 0 -3.241620 0.409165 -3.295699 15 1 0 -2.565025 1.238906 -3.319281 16 1 0 -3.475465 -0.090804 -4.214376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071896 0.000000 3 H 1.071689 1.844507 0.000000 4 C 1.332357 2.093209 2.092012 0.000000 5 H 2.076851 3.033933 2.403529 1.066120 0.000000 6 C 2.500448 2.706689 3.483601 1.531415 2.249896 7 H 2.990493 3.107614 3.944582 2.139920 2.767295 8 H 2.601961 2.407986 3.657142 2.116855 3.038132 9 C 3.791359 4.130565 4.652459 2.609065 2.823776 10 H 4.576459 4.720182 5.523236 3.497376 3.844166 11 H 3.916235 4.283363 4.686126 2.857807 3.001607 12 C 4.521142 5.100994 5.197519 3.192700 2.914446 13 H 5.204028 5.714888 5.914121 3.901749 3.680816 14 C 4.818516 5.593740 5.261612 3.535358 2.881718 15 H 4.555465 5.375830 4.891388 3.393933 2.688529 16 H 5.646187 6.474908 5.995463 4.386274 3.618174 6 7 8 9 10 6 C 0.000000 7 H 1.078418 0.000000 8 H 1.077257 1.751642 0.000000 9 C 1.561010 2.162450 2.155381 0.000000 10 H 2.143142 2.450469 2.426450 1.078146 0.000000 11 H 2.178488 3.050562 2.485385 1.076757 1.750998 12 C 2.595868 2.814573 3.497163 1.534023 2.124439 13 H 3.137814 2.992331 4.038504 2.244816 2.428014 14 C 3.467824 3.844460 4.379796 2.521844 3.297044 15 H 3.595350 4.219075 4.377401 2.740929 3.648827 16 H 4.391069 4.606414 5.359371 3.499353 4.166939 11 12 13 14 15 11 H 0.000000 12 C 2.145167 0.000000 13 H 3.054423 1.072000 0.000000 14 C 2.665075 1.332587 2.076616 0.000000 15 H 2.483371 2.092899 3.034752 1.070891 0.000000 16 H 3.718230 2.092051 2.398188 1.071736 1.843427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.651418 -0.584928 0.034881 2 1 0 -3.284133 0.278922 0.083850 3 1 0 -3.100226 -1.556372 0.093053 4 6 0 -1.331975 -0.454615 -0.096507 5 1 0 -0.719876 -1.326025 -0.147413 6 6 0 -0.669770 0.922852 -0.192963 7 1 0 -0.629138 1.219544 -1.228969 8 1 0 -1.298241 1.616377 0.340450 9 6 0 0.768575 1.008558 0.407513 10 1 0 1.092068 2.032773 0.314049 11 1 0 0.747813 0.747117 1.451842 12 6 0 1.799202 0.130245 -0.313319 13 1 0 2.283382 0.534800 -1.179973 14 6 0 2.140337 -1.086501 0.109700 15 1 0 1.706394 -1.498362 0.997884 16 1 0 2.872252 -1.662444 -0.420593 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9970946 1.9160587 1.6030545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1201568689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.686688518 A.U. after 13 cycles Convg = 0.5966D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019037657 0.000408430 -0.017205042 2 1 0.003868215 0.000585662 0.001881061 3 1 0.002388036 -0.000506459 0.002964685 4 6 0.008817785 0.002818686 0.022619356 5 1 -0.003310109 -0.001550980 -0.005597241 6 6 0.006150899 0.003238927 -0.015093035 7 1 -0.002365576 -0.004640681 0.001237278 8 1 -0.002500887 -0.000208003 0.005881674 9 6 0.000593014 -0.013504118 -0.009023601 10 1 -0.003765604 0.003650547 0.003728331 11 1 0.002131674 0.004166932 0.000364284 12 6 0.015562261 0.014805514 -0.009373524 13 1 0.000432313 -0.003617469 0.003573568 14 6 -0.013398800 -0.008279816 0.020005345 15 1 0.002180030 0.001010043 -0.003401546 16 1 0.002254407 0.001622784 -0.002561593 ------------------------------------------------------------------- Cartesian Forces: Max 0.022619356 RMS 0.008244576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017522846 RMS 0.004564147 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= 5.97D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00236 0.00237 0.00275 0.01222 0.01259 Eigenvalues --- 0.02680 0.02681 0.02683 0.02718 0.03775 Eigenvalues --- 0.04198 0.05318 0.05563 0.09397 0.09589 Eigenvalues --- 0.12895 0.13012 0.15219 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.20907 0.22003 Eigenvalues --- 0.22066 0.26933 0.27918 0.28519 0.36260 Eigenvalues --- 0.36372 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44558 Eigenvalues --- 0.50790 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=-8.54336030D-03. Quartic linear search produced a step of 0.16611. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.05628860 RMS(Int)= 0.00170485 Iteration 2 RMS(Cart)= 0.00205667 RMS(Int)= 0.00008754 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00008751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02559 0.00164 0.00060 0.00236 0.00296 2.02855 R2 2.02520 0.00093 0.00053 0.00125 0.00178 2.02698 R3 2.51779 -0.01752 -0.00717 -0.01610 -0.02327 2.49452 R4 2.01468 0.00536 -0.00122 0.00909 0.00788 2.02255 R5 2.89396 -0.00857 -0.00269 -0.01665 -0.01935 2.87461 R6 2.03791 0.00527 0.00264 0.00727 0.00991 2.04782 R7 2.03572 0.00486 0.00228 0.00676 0.00904 2.04476 R8 2.94988 -0.00607 0.00660 -0.01529 -0.00869 2.94119 R9 2.03740 0.00511 0.00256 0.00705 0.00961 2.04701 R10 2.03478 0.00446 0.00212 0.00620 0.00832 2.04310 R11 2.89888 -0.01099 -0.00188 -0.02200 -0.02388 2.87501 R12 2.02579 0.00238 0.00063 0.00353 0.00416 2.02995 R13 2.51822 -0.01748 -0.00710 -0.01609 -0.02319 2.49504 R14 2.02369 0.00223 0.00028 0.00345 0.00373 2.02742 R15 2.02529 0.00095 0.00055 0.00127 0.00182 2.02711 A1 2.07241 -0.00517 -0.00365 -0.01753 -0.02119 2.05123 A2 2.10626 0.00290 0.00197 0.00984 0.01181 2.11807 A3 2.10451 0.00228 0.00168 0.00769 0.00937 2.11389 A4 2.08672 -0.00012 -0.00128 0.00379 0.00248 2.08920 A5 2.12047 0.00787 0.00433 0.01932 0.02362 2.14409 A6 2.07593 -0.00776 -0.00307 -0.02323 -0.02632 2.04961 A7 1.90103 0.00226 -0.00160 0.00622 0.00442 1.90545 A8 1.87089 0.00428 -0.00660 0.02202 0.01545 1.88634 A9 2.00820 -0.00728 0.01621 -0.02372 -0.00755 2.00065 A10 1.89710 -0.00200 -0.00225 -0.00995 -0.01237 1.88473 A11 1.89623 0.00188 -0.00239 0.00208 -0.00050 1.89573 A12 1.88781 0.00098 -0.00379 0.00364 -0.00003 1.88778 A13 1.87054 0.00135 -0.00666 0.00554 -0.00095 1.86959 A14 1.91983 0.00127 0.00153 -0.00097 0.00032 1.92015 A15 1.98981 -0.00679 0.01315 -0.02178 -0.00870 1.98111 A16 1.89708 -0.00178 -0.00225 -0.00804 -0.01039 1.88669 A17 1.87716 0.00356 -0.00556 0.01832 0.01291 1.89007 A18 1.90676 0.00252 -0.00064 0.00754 0.00655 1.91331 A19 2.05698 -0.00544 -0.00621 -0.01513 -0.02140 2.03559 A20 2.14791 0.00465 0.00889 0.00917 0.01801 2.16592 A21 2.07783 0.00082 -0.00275 0.00648 0.00368 2.08151 A22 2.10681 0.00224 0.00206 0.00750 0.00954 2.11635 A23 2.10416 0.00258 0.00162 0.00888 0.01048 2.11464 A24 2.07194 -0.00481 -0.00373 -0.01615 -0.01990 2.05205 D1 -3.13722 -0.00031 0.00073 -0.00254 -0.00175 -3.13897 D2 -0.00810 -0.00064 -0.00135 -0.01406 -0.01547 -0.02358 D3 0.00376 -0.00036 0.00062 -0.00353 -0.00284 0.00092 D4 3.13288 -0.00069 -0.00145 -0.01505 -0.01656 3.11631 D5 -1.55785 -0.00140 0.00215 -0.05653 -0.05443 -1.61228 D6 0.49182 -0.00024 -0.00528 -0.05297 -0.05819 0.43363 D7 2.59192 -0.00050 -0.00433 -0.04742 -0.05188 2.54004 D8 1.57134 -0.00168 0.00009 -0.06779 -0.06767 1.50367 D9 -2.66217 -0.00051 -0.00734 -0.06423 -0.07143 -2.73360 D10 -0.56207 -0.00077 -0.00639 -0.05868 -0.06512 -0.62719 D11 -3.09709 0.00004 0.00739 0.01715 0.02453 -3.07255 D12 -1.03758 -0.00063 0.00160 0.01021 0.01177 -1.02581 D13 1.11098 -0.00126 0.01059 0.00358 0.01430 1.12528 D14 1.05011 0.00071 0.00048 0.02395 0.02439 1.07450 D15 3.10961 0.00005 -0.00531 0.01701 0.01162 3.12124 D16 -1.02502 -0.00058 0.00368 0.01038 0.01416 -1.01086 D17 -1.00631 0.00152 0.00679 0.03264 0.03937 -0.96694 D18 1.05320 0.00085 0.00100 0.02569 0.02661 1.07980 D19 -3.08143 0.00022 0.00999 0.01906 0.02914 -3.05229 D20 1.49121 -0.00120 -0.01322 -0.10224 -0.11550 1.37571 D21 -1.68320 -0.00028 -0.01867 -0.08365 -0.10241 -1.78562 D22 -0.58014 -0.00122 -0.00939 -0.10848 -0.11777 -0.69792 D23 2.52862 -0.00030 -0.01484 -0.08989 -0.10468 2.42394 D24 -2.63632 -0.00246 -0.00304 -0.11329 -0.11631 -2.75264 D25 0.47245 -0.00154 -0.00850 -0.09469 -0.10322 0.36922 D26 -0.01585 0.00005 -0.00263 -0.00418 -0.00685 -0.02270 D27 -3.13207 -0.00069 0.00158 -0.01471 -0.01317 3.13795 D28 3.09254 0.00087 -0.00815 0.01424 0.00613 3.09867 D29 -0.02368 0.00013 -0.00393 0.00371 -0.00019 -0.02387 Item Value Threshold Converged? Maximum Force 0.017523 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.196748 0.001800 NO RMS Displacement 0.056200 0.001200 NO Predicted change in Energy=-2.891770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058172 -0.005348 0.186853 2 1 0 0.010228 0.093010 1.254724 3 1 0 1.030517 -0.056810 -0.263078 4 6 0 -1.037226 -0.062974 -0.547513 5 1 0 -0.958605 -0.163570 -1.610159 6 6 0 -2.435028 -0.025894 0.051447 7 1 0 -2.774408 -1.040106 0.226141 8 1 0 -2.377244 0.476555 1.008012 9 6 0 -3.494643 0.709548 -0.819619 10 1 0 -4.417682 0.725651 -0.252936 11 1 0 -3.187780 1.732002 -0.990885 12 6 0 -3.764302 0.026951 -2.152273 13 1 0 -4.408962 -0.832056 -2.131522 14 6 0 -3.275904 0.439567 -3.307456 15 1 0 -2.660855 1.316365 -3.370522 16 1 0 -3.494253 -0.080473 -4.219907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073462 0.000000 3 H 1.072632 1.834981 0.000000 4 C 1.320042 2.090346 2.087224 0.000000 5 H 2.070778 3.035131 2.404710 1.070288 0.000000 6 C 2.496959 2.727873 3.479925 1.521176 2.227041 7 H 3.015921 3.177441 3.960260 2.138020 2.727170 8 H 2.614915 2.430637 3.676000 2.122827 3.045836 9 C 3.761191 4.119118 4.623214 2.590314 2.796208 10 H 4.556428 4.720133 5.504109 3.483702 3.820730 11 H 3.865444 4.237489 4.639351 2.836089 2.990973 12 C 4.481502 5.085181 5.154257 3.165483 2.863935 13 H 5.100353 5.643726 5.803449 3.803837 3.552979 14 C 4.850176 5.633138 5.297158 3.589082 2.935042 15 H 4.668506 5.479432 5.016776 3.536683 2.861248 16 H 5.660821 6.502542 6.010873 4.418570 3.639671 6 7 8 9 10 6 C 0.000000 7 H 1.083662 0.000000 8 H 1.082040 1.751948 0.000000 9 C 1.556411 2.161861 2.154786 0.000000 10 H 2.142051 2.459219 2.411519 1.083231 0.000000 11 H 2.177910 3.055587 2.495738 1.081161 1.752133 12 C 2.574129 2.788432 3.480442 1.521388 2.126633 13 H 3.051502 2.876391 3.961946 2.221174 2.440412 14 C 3.493703 3.863578 4.408200 2.511986 3.273469 15 H 3.682734 4.301375 4.467357 2.751460 3.626944 16 H 4.401068 4.605042 5.374861 3.490859 4.152038 11 12 13 14 15 11 H 0.000000 12 C 2.142055 0.000000 13 H 3.060512 1.074202 0.000000 14 C 2.654177 1.320316 2.069702 0.000000 15 H 2.472463 2.089094 3.034256 1.072864 0.000000 16 H 3.715585 2.087960 2.400609 1.072699 1.834983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.638503 -0.605298 0.056209 2 1 0 -3.293381 0.237475 0.171044 3 1 0 -3.078667 -1.582968 0.087141 4 6 0 -1.339681 -0.447144 -0.118611 5 1 0 -0.711456 -1.306117 -0.232693 6 6 0 -0.678695 0.920455 -0.200767 7 1 0 -0.623293 1.227217 -1.238625 8 1 0 -1.306191 1.628763 0.323979 9 6 0 0.749339 0.988676 0.414439 10 1 0 1.073057 2.020711 0.355278 11 1 0 0.716812 0.706132 1.457521 12 6 0 1.767100 0.126282 -0.317040 13 1 0 2.165649 0.523380 -1.232126 14 6 0 2.191183 -1.046581 0.116295 15 1 0 1.844076 -1.455479 1.045465 16 1 0 2.908935 -1.617460 -0.440132 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1052037 1.9081146 1.6090428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7194816408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.689749048 A.U. after 11 cycles Convg = 0.9439D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005158531 0.000680083 -0.005753641 2 1 0.002194004 0.000295730 0.000909259 3 1 0.001306527 0.000085365 0.001702027 4 6 -0.000540099 0.001076811 0.007707131 5 1 -0.002109998 -0.001186335 -0.002961878 6 6 0.003214067 0.001893753 -0.006214561 7 1 -0.001119425 -0.001835219 -0.000042152 8 1 -0.001486903 -0.001207658 0.002771024 9 6 -0.000563334 -0.005640552 -0.004292756 10 1 -0.001555470 0.002460083 0.000895061 11 1 0.001879484 0.001338282 0.000542901 12 6 0.004604003 0.005650145 0.000268187 13 1 0.001241909 -0.002684016 0.002151021 14 6 -0.004252207 -0.002452203 0.005614022 15 1 0.001377350 0.000295316 -0.001874156 16 1 0.000968623 0.001230414 -0.001421489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707131 RMS 0.002930113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006369101 RMS 0.002128065 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.06D+00 RLast= 3.29D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00207 0.00239 0.00241 0.01257 0.01278 Eigenvalues --- 0.02680 0.02682 0.02705 0.02716 0.03786 Eigenvalues --- 0.04208 0.05309 0.05380 0.09335 0.09575 Eigenvalues --- 0.12846 0.12990 0.14088 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.20175 0.22003 Eigenvalues --- 0.22037 0.26970 0.27771 0.28520 0.36209 Eigenvalues --- 0.36844 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37278 0.46196 Eigenvalues --- 0.53930 0.599241000.000001000.000001000.00000 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=-2.36089166D-03. Quartic linear search produced a step of 1.11370. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.11010112 RMS(Int)= 0.01616233 Iteration 2 RMS(Cart)= 0.02364675 RMS(Int)= 0.00040009 Iteration 3 RMS(Cart)= 0.00045186 RMS(Int)= 0.00010625 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 0.00083 0.00329 -0.00027 0.00302 2.03157 R2 2.02698 0.00047 0.00199 -0.00026 0.00173 2.02871 R3 2.49452 -0.00308 -0.02592 0.01760 -0.00832 2.48620 R4 2.02255 0.00290 0.00877 0.00114 0.00991 2.03246 R5 2.87461 -0.00461 -0.02155 0.00000 -0.02155 2.85306 R6 2.04782 0.00206 0.01104 -0.00337 0.00766 2.05549 R7 2.04476 0.00181 0.01007 -0.00335 0.00672 2.05148 R8 2.94119 -0.00348 -0.00968 -0.00454 -0.01422 2.92697 R9 2.04701 0.00183 0.01070 -0.00387 0.00684 2.05385 R10 2.04310 0.00171 0.00927 -0.00292 0.00635 2.04945 R11 2.87501 -0.00576 -0.02659 0.00003 -0.02656 2.84845 R12 2.02995 0.00144 0.00463 0.00053 0.00516 2.03511 R13 2.49504 -0.00302 -0.02583 0.01765 -0.00818 2.48686 R14 2.02742 0.00114 0.00415 -0.00011 0.00404 2.03146 R15 2.02711 0.00042 0.00203 -0.00048 0.00155 2.02866 A1 2.05123 -0.00292 -0.02359 -0.00106 -0.02466 2.02657 A2 2.11807 0.00160 0.01315 0.00033 0.01348 2.13155 A3 2.11389 0.00132 0.01044 0.00073 0.01117 2.12505 A4 2.08920 0.00015 0.00276 0.00297 0.00567 2.09487 A5 2.14409 0.00446 0.02631 0.00108 0.02733 2.17142 A6 2.04961 -0.00460 -0.02931 -0.00340 -0.03277 2.01684 A7 1.90545 0.00181 0.00492 0.00116 0.00588 1.91132 A8 1.88634 0.00310 0.01721 0.01055 0.02786 1.91420 A9 2.00065 -0.00637 -0.00841 -0.02256 -0.03091 1.96975 A10 1.88473 -0.00146 -0.01378 -0.00045 -0.01435 1.87038 A11 1.89573 0.00161 -0.00056 0.00207 0.00144 1.89717 A12 1.88778 0.00148 -0.00004 0.01032 0.01052 1.89830 A13 1.86959 0.00190 -0.00106 0.01298 0.01210 1.88169 A14 1.92015 0.00048 0.00036 -0.00543 -0.00503 1.91512 A15 1.98111 -0.00538 -0.00969 -0.01719 -0.02682 1.95429 A16 1.88669 -0.00112 -0.01157 0.00202 -0.00968 1.87701 A17 1.89007 0.00199 0.01438 0.00222 0.01665 1.90672 A18 1.91331 0.00228 0.00729 0.00644 0.01352 1.92682 A19 2.03559 -0.00267 -0.02383 0.00270 -0.02130 2.01429 A20 2.16592 0.00181 0.02006 -0.00674 0.01316 2.17908 A21 2.08151 0.00087 0.00410 0.00432 0.00825 2.08977 A22 2.11635 0.00121 0.01063 -0.00014 0.01046 2.12681 A23 2.11464 0.00150 0.01167 0.00091 0.01255 2.12718 A24 2.05205 -0.00270 -0.02216 -0.00070 -0.02288 2.02917 D1 -3.13897 -0.00029 -0.00195 -0.01319 -0.01516 3.12905 D2 -0.02358 -0.00012 -0.01723 0.01681 -0.00040 -0.02397 D3 0.00092 -0.00014 -0.00317 -0.00508 -0.00827 -0.00735 D4 3.11631 0.00004 -0.01845 0.02492 0.00650 3.12281 D5 -1.61228 -0.00155 -0.06062 -0.12782 -0.18848 -1.80076 D6 0.43363 -0.00057 -0.06481 -0.12183 -0.18648 0.24715 D7 2.54004 -0.00057 -0.05778 -0.11566 -0.17351 2.36653 D8 1.50367 -0.00132 -0.07536 -0.09838 -0.17381 1.32987 D9 -2.73360 -0.00034 -0.07955 -0.09238 -0.17181 -2.90541 D10 -0.62719 -0.00034 -0.07252 -0.08622 -0.15884 -0.78603 D11 -3.07255 -0.00029 0.02732 0.02342 0.05079 -3.02177 D12 -1.02581 -0.00030 0.01311 0.03031 0.04340 -0.98241 D13 1.12528 -0.00083 0.01593 0.02222 0.03828 1.16356 D14 1.07450 0.00053 0.02716 0.03590 0.06302 1.13751 D15 3.12124 0.00053 0.01295 0.04279 0.05563 -3.10632 D16 -1.01086 0.00000 0.01577 0.03471 0.05051 -0.96035 D17 -0.96694 0.00059 0.04385 0.02970 0.07353 -0.89341 D18 1.07980 0.00059 0.02963 0.03658 0.06614 1.14594 D19 -3.05229 0.00006 0.03245 0.02850 0.06102 -2.99127 D20 1.37571 -0.00062 -0.12864 -0.12738 -0.25588 1.11983 D21 -1.78562 0.00012 -0.11406 -0.11087 -0.22507 -2.01068 D22 -0.69792 -0.00103 -0.13116 -0.13455 -0.26546 -0.96337 D23 2.42394 -0.00030 -0.11659 -0.11804 -0.23464 2.18930 D24 -2.75264 -0.00211 -0.12954 -0.14187 -0.27139 -3.02403 D25 0.36922 -0.00137 -0.11496 -0.12536 -0.24058 0.12864 D26 -0.02270 0.00026 -0.00763 0.00627 -0.00155 -0.02426 D27 3.13795 -0.00028 -0.01466 0.00142 -0.01344 3.12450 D28 3.09867 0.00098 0.00682 0.02317 0.03019 3.12886 D29 -0.02387 0.00044 -0.00021 0.01832 0.01830 -0.00556 Item Value Threshold Converged? Maximum Force 0.006369 0.000450 NO RMS Force 0.002128 0.000300 NO Maximum Displacement 0.416662 0.001800 NO RMS Displacement 0.125281 0.001200 NO Predicted change in Energy=-2.727226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037059 0.030154 0.193899 2 1 0 0.014442 0.270030 1.241612 3 1 0 1.010490 -0.049162 -0.251793 4 6 0 -1.061947 -0.150818 -0.506345 5 1 0 -1.000162 -0.378363 -1.555715 6 6 0 -2.458318 -0.076770 0.062935 7 1 0 -2.851700 -1.082575 0.192296 8 1 0 -2.428583 0.384418 1.045247 9 6 0 -3.432361 0.725734 -0.834989 10 1 0 -4.370194 0.832096 -0.296105 11 1 0 -3.037849 1.721659 -1.004347 12 6 0 -3.689835 0.032267 -2.148331 13 1 0 -4.188474 -0.919699 -2.078289 14 6 0 -3.341768 0.501586 -3.327488 15 1 0 -2.853090 1.452705 -3.437916 16 1 0 -3.535687 -0.040844 -4.233362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075060 0.000000 3 H 1.073545 1.823253 0.000000 4 C 1.315639 2.095490 2.090485 0.000000 5 H 2.074575 3.045467 2.418948 1.075533 0.000000 6 C 2.501098 2.761175 3.483166 1.509774 2.199365 7 H 3.095658 3.338469 4.022645 2.135296 2.641903 8 H 2.632430 2.453572 3.701018 2.135793 3.063858 9 C 3.685013 4.049739 4.547473 2.548572 2.766599 10 H 4.506339 4.680333 5.452554 3.457574 3.795911 11 H 3.708375 4.058083 4.482320 2.767376 2.977628 12 C 4.401793 5.026918 5.069176 3.104100 2.784627 13 H 4.890827 5.486501 5.578813 3.582926 3.275891 14 C 4.902947 5.674014 5.357740 3.685385 3.065389 15 H 4.854554 5.614218 5.228216 3.791252 3.213850 16 H 5.689480 6.532640 6.043235 4.474610 3.703052 6 7 8 9 10 6 C 0.000000 7 H 1.087717 0.000000 8 H 1.085594 1.748892 0.000000 9 C 1.548884 2.159274 2.158554 0.000000 10 H 2.147141 2.492052 2.401976 1.086848 0.000000 11 H 2.170091 3.054560 2.521955 1.084523 1.751592 12 C 2.533420 2.724679 3.451623 1.507334 2.129168 13 H 2.879029 2.639895 3.815024 2.196577 2.505591 14 C 3.551049 3.890837 4.468606 2.504197 3.218102 15 H 3.840716 4.427876 4.628196 2.763923 3.543690 16 H 4.429467 4.597769 5.410197 3.485291 4.118303 11 12 13 14 15 11 H 0.000000 12 C 2.141922 0.000000 13 H 3.074746 1.076934 0.000000 14 C 2.641577 1.315987 2.073032 0.000000 15 H 2.455347 2.093040 3.043048 1.075001 0.000000 16 H 3.712249 2.091999 2.417200 1.073518 1.824653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.607091 -0.645667 0.115411 2 1 0 -3.270393 0.153624 0.392753 3 1 0 -3.031595 -1.631705 0.110210 4 6 0 -1.346356 -0.432911 -0.194727 5 1 0 -0.709571 -1.259293 -0.456201 6 6 0 -0.694207 0.928305 -0.229521 7 1 0 -0.587656 1.253796 -1.261911 8 1 0 -1.331020 1.651576 0.270343 9 6 0 0.701086 0.944344 0.442743 10 1 0 1.039474 1.976432 0.481811 11 1 0 0.619592 0.588135 1.463852 12 6 0 1.705285 0.120823 -0.322407 13 1 0 1.934179 0.474856 -1.313394 14 6 0 2.285089 -0.970031 0.131122 15 1 0 2.090533 -1.347317 1.118761 16 1 0 2.983621 -1.529281 -0.461948 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2409042 1.8957590 1.6252218 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 217.3995694754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692173122 A.U. after 13 cycles Convg = 0.2251D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240085 0.001380514 0.000062791 2 1 -0.000249240 -0.000421824 -0.000066110 3 1 -0.000037490 0.000150954 -0.000154959 4 6 -0.001128004 -0.000507590 -0.000447420 5 1 0.000069043 -0.000679132 0.000552934 6 6 0.000582095 0.000443796 0.002439473 7 1 -0.000112291 0.000010574 -0.000929731 8 1 0.000633715 -0.001018882 -0.000144600 9 6 -0.001582646 0.001375487 0.000593125 10 1 -0.000366543 0.000292723 -0.000747479 11 1 0.000674364 -0.000738143 -0.000111505 12 6 0.000040555 -0.000061385 0.000095900 13 1 0.000487076 -0.000372709 0.000045492 14 6 -0.000134253 0.000491184 -0.001483474 15 1 0.000279835 -0.000478343 0.000274466 16 1 -0.000396300 0.000132777 0.000021096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439473 RMS 0.000721925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001720792 RMS 0.000499488 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.89D-01 RLast= 7.74D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00219 0.00239 0.00327 0.01279 0.01305 Eigenvalues --- 0.02681 0.02686 0.02709 0.02714 0.03919 Eigenvalues --- 0.04296 0.05346 0.05453 0.09103 0.09339 Eigenvalues --- 0.12372 0.12825 0.13625 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16017 0.19527 0.21998 Eigenvalues --- 0.22030 0.27084 0.27548 0.28529 0.36225 Eigenvalues --- 0.36687 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37273 0.46298 Eigenvalues --- 0.53931 0.582441000.000001000.000001000.00000 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=-5.32409532D-04. Quartic linear search produced a step of 0.22414. Iteration 1 RMS(Cart)= 0.08386476 RMS(Int)= 0.00377817 Iteration 2 RMS(Cart)= 0.00584563 RMS(Int)= 0.00003441 Iteration 3 RMS(Cart)= 0.00001397 RMS(Int)= 0.00003220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03157 -0.00015 0.00068 -0.00090 -0.00022 2.03135 R2 2.02871 0.00002 0.00039 -0.00020 0.00018 2.02889 R3 2.48620 0.00086 -0.00187 0.00188 0.00001 2.48621 R4 2.03246 -0.00039 0.00222 -0.00207 0.00015 2.03261 R5 2.85306 -0.00007 -0.00483 0.00247 -0.00236 2.85070 R6 2.05549 -0.00008 0.00172 -0.00116 0.00056 2.05604 R7 2.05148 -0.00055 0.00151 -0.00248 -0.00097 2.05050 R8 2.92697 0.00172 -0.00319 0.00761 0.00442 2.93139 R9 2.05385 -0.00003 0.00153 -0.00081 0.00073 2.05457 R10 2.04945 -0.00042 0.00142 -0.00205 -0.00062 2.04883 R11 2.84845 0.00100 -0.00595 0.00724 0.00129 2.84973 R12 2.03511 0.00011 0.00116 -0.00040 0.00075 2.03586 R13 2.48686 0.00105 -0.00183 0.00225 0.00041 2.48727 R14 2.03146 -0.00032 0.00091 -0.00149 -0.00058 2.03088 R15 2.02866 -0.00001 0.00035 -0.00026 0.00009 2.02874 A1 2.02657 0.00026 -0.00553 0.00541 -0.00013 2.02645 A2 2.13155 -0.00027 0.00302 -0.00385 -0.00084 2.13071 A3 2.12505 0.00001 0.00250 -0.00152 0.00098 2.12603 A4 2.09487 -0.00035 0.00127 -0.00264 -0.00141 2.09346 A5 2.17142 0.00057 0.00613 -0.00079 0.00529 2.17672 A6 2.01684 -0.00022 -0.00735 0.00355 -0.00384 2.01300 A7 1.91132 0.00044 0.00132 -0.00125 -0.00003 1.91130 A8 1.91420 -0.00004 0.00624 -0.00445 0.00186 1.91606 A9 1.96975 -0.00145 -0.00693 -0.00650 -0.01343 1.95632 A10 1.87038 -0.00011 -0.00322 0.00528 0.00203 1.87241 A11 1.89717 0.00013 0.00032 -0.00146 -0.00121 1.89596 A12 1.89830 0.00110 0.00236 0.00907 0.01148 1.90979 A13 1.88169 0.00080 0.00271 0.00951 0.01227 1.89396 A14 1.91512 -0.00060 -0.00113 -0.00642 -0.00757 1.90755 A15 1.95429 0.00014 -0.00601 0.00205 -0.00398 1.95031 A16 1.87701 0.00017 -0.00217 0.00449 0.00232 1.87933 A17 1.90672 -0.00054 0.00373 -0.00358 0.00016 1.90688 A18 1.92682 0.00005 0.00303 -0.00556 -0.00262 1.92420 A19 2.01429 -0.00032 -0.00477 0.00152 -0.00329 2.01100 A20 2.17908 0.00066 0.00295 0.00118 0.00409 2.18317 A21 2.08977 -0.00034 0.00185 -0.00257 -0.00075 2.08901 A22 2.12681 -0.00022 0.00235 -0.00313 -0.00079 2.12603 A23 2.12718 0.00003 0.00281 -0.00157 0.00124 2.12843 A24 2.02917 0.00019 -0.00513 0.00470 -0.00044 2.02873 D1 3.12905 0.00023 -0.00340 0.00912 0.00569 3.13474 D2 -0.02397 0.00045 -0.00009 0.02169 0.02163 -0.00235 D3 -0.00735 0.00005 -0.00185 -0.00084 -0.00272 -0.01007 D4 3.12281 0.00027 0.00146 0.01174 0.01322 3.13603 D5 -1.80076 -0.00079 -0.04225 -0.14736 -0.18958 -1.99034 D6 0.24715 -0.00069 -0.04180 -0.14429 -0.18605 0.06110 D7 2.36653 -0.00030 -0.03889 -0.14026 -0.17916 2.18738 D8 1.32987 -0.00058 -0.03896 -0.13532 -0.17430 1.15557 D9 -2.90541 -0.00048 -0.03851 -0.13226 -0.17076 -3.07617 D10 -0.78603 -0.00008 -0.03560 -0.12823 -0.16387 -0.94990 D11 -3.02177 -0.00010 0.01138 0.00975 0.02117 -3.00059 D12 -0.98241 0.00024 0.00973 0.01699 0.02672 -0.95570 D13 1.16356 -0.00003 0.00858 0.00671 0.01536 1.17891 D14 1.13751 0.00021 0.01412 0.01663 0.03075 1.16826 D15 -3.10632 0.00054 0.01247 0.02388 0.03630 -3.07002 D16 -0.96035 0.00028 0.01132 0.01360 0.02493 -0.93542 D17 -0.89341 -0.00033 0.01648 0.00621 0.02267 -0.87073 D18 1.14594 0.00001 0.01482 0.01345 0.02822 1.17416 D19 -2.99127 -0.00026 0.01368 0.00317 0.01686 -2.97441 D20 1.11983 0.00033 -0.05735 0.02252 -0.03481 1.08502 D21 -2.01068 0.00027 -0.05045 0.00854 -0.04193 -2.05262 D22 -0.96337 -0.00040 -0.05950 0.01173 -0.04773 -1.01110 D23 2.18930 -0.00046 -0.05259 -0.00225 -0.05485 2.13445 D24 -3.02403 -0.00031 -0.06083 0.01173 -0.04910 -3.07313 D25 0.12864 -0.00037 -0.05392 -0.00226 -0.05622 0.07242 D26 -0.02426 0.00045 -0.00035 0.02180 0.02143 -0.00283 D27 3.12450 0.00039 -0.00301 0.02100 0.01796 -3.14073 D28 3.12886 0.00039 0.00677 0.00723 0.01403 -3.14030 D29 -0.00556 0.00032 0.00410 0.00642 0.01056 0.00499 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.385978 0.001800 NO RMS Displacement 0.084049 0.001200 NO Predicted change in Energy=-4.198729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018097 0.096996 0.167866 2 1 0 -0.008326 0.463267 1.178138 3 1 0 0.991259 0.006163 -0.276445 4 6 0 -1.076284 -0.225386 -0.487361 5 1 0 -1.010396 -0.582613 -1.499779 6 6 0 -2.473222 -0.130443 0.074064 7 1 0 -2.896221 -1.128574 0.166666 8 1 0 -2.440387 0.299388 1.069837 9 6 0 -3.406612 0.721879 -0.825171 10 1 0 -4.347524 0.872262 -0.301584 11 1 0 -2.958900 1.696429 -0.984163 12 6 0 -3.675425 0.048982 -2.147689 13 1 0 -4.181965 -0.899802 -2.085453 14 6 0 -3.337195 0.531494 -3.324627 15 1 0 -2.830098 1.473564 -3.426221 16 1 0 -3.554776 0.008813 -4.236769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074943 0.000000 3 H 1.073642 1.823165 0.000000 4 C 1.315645 2.094914 2.091133 0.000000 5 H 2.073814 3.044544 2.418641 1.075613 0.000000 6 C 2.503437 2.765354 3.484846 1.508525 2.195746 7 H 3.161530 3.449198 4.073878 2.134402 2.575161 8 H 2.626530 2.439981 3.697926 2.135657 3.070135 9 C 3.620115 3.953286 4.489390 2.538081 2.810454 10 H 4.458707 4.602770 5.408638 3.455483 3.832592 11 H 3.570415 3.860326 4.354494 2.735768 3.042460 12 C 4.359611 4.967934 5.028054 3.096369 2.814441 13 H 4.869453 5.470671 5.554776 3.557245 3.240753 14 C 4.862539 5.600082 5.320047 3.706031 3.159953 15 H 4.787967 5.493926 5.164990 3.820890 3.354156 16 H 5.672214 6.488841 6.029146 4.500648 3.783487 6 7 8 9 10 6 C 0.000000 7 H 1.088012 0.000000 8 H 1.085079 1.750022 0.000000 9 C 1.551223 2.160652 2.168673 0.000000 10 H 2.158596 2.515728 2.417881 1.087232 0.000000 11 H 2.166377 3.051062 2.537616 1.084192 1.753124 12 C 2.532523 2.711095 3.455502 1.508014 2.130168 13 H 2.859236 2.603367 3.798289 2.195298 2.519883 14 C 3.568713 3.890940 4.491041 2.507658 3.205570 15 H 3.866807 4.436704 4.663165 2.768188 3.525267 16 H 4.446620 4.595388 5.430135 3.488470 4.106054 11 12 13 14 15 11 H 0.000000 12 C 2.140393 0.000000 13 H 3.073946 1.077333 0.000000 14 C 2.641581 1.316207 2.073113 0.000000 15 H 2.455587 2.092524 3.042708 1.074693 0.000000 16 H 3.712487 2.092946 2.418080 1.073564 1.824182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.564347 -0.670755 0.163492 2 1 0 -3.191725 0.092314 0.587316 3 1 0 -2.985214 -1.657453 0.118701 4 6 0 -1.352334 -0.413014 -0.278679 5 1 0 -0.751515 -1.204348 -0.690689 6 6 0 -0.700053 0.946979 -0.254289 7 1 0 -0.548758 1.295734 -1.273725 8 1 0 -1.354908 1.659612 0.236338 9 6 0 0.671478 0.923206 0.470026 10 1 0 1.020956 1.946708 0.581301 11 1 0 0.544646 0.508740 1.463808 12 6 0 1.696202 0.128719 -0.299933 13 1 0 1.933847 0.512044 -1.278317 14 6 0 2.289306 -0.963122 0.134246 15 1 0 2.077173 -1.375808 1.103604 16 1 0 3.013988 -1.489625 -0.457507 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1148517 1.9124307 1.6455122 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 217.5542664842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692613134 A.U. after 12 cycles Convg = 0.8196D-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 0.000890873 0.000450614 0.000609681 2 1 -0.000261690 -0.000136656 -0.000032777 3 1 -0.000190851 0.000202817 -0.000246195 4 6 -0.000794880 -0.000651444 -0.000971440 5 1 0.000220385 -0.000046557 0.000361647 6 6 0.000106723 -0.000519020 0.001748082 7 1 0.000044944 0.000322625 -0.000331180 8 1 0.000135640 -0.000016518 -0.000427136 9 6 0.000354833 0.001302668 0.000193069 10 1 0.000194537 -0.000439102 -0.000370098 11 1 0.000056222 -0.000271588 0.000038091 12 6 -0.000917291 -0.000390303 -0.000207975 13 1 -0.000019857 0.000027777 -0.000149076 14 6 0.000301293 0.000408235 -0.000612491 15 1 -0.000146687 -0.000021661 0.000173478 16 1 0.000025806 -0.000221887 0.000224320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748082 RMS 0.000493312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000733790 RMS 0.000265311 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= 1.05D+00 RLast= 4.60D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00198 0.00239 0.00342 0.01269 0.01315 Eigenvalues --- 0.02666 0.02687 0.02702 0.02783 0.03992 Eigenvalues --- 0.04430 0.05336 0.05405 0.09052 0.09276 Eigenvalues --- 0.12482 0.12776 0.13501 0.15996 0.16000 Eigenvalues --- 0.16001 0.16010 0.16020 0.19657 0.21783 Eigenvalues --- 0.22001 0.26788 0.27514 0.28502 0.36211 Eigenvalues --- 0.36661 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37270 0.46220 Eigenvalues --- 0.53953 0.580851000.000001000.000001000.00000 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=-5.99801083D-05. Quartic linear search produced a step of 0.24063. Iteration 1 RMS(Cart)= 0.03597998 RMS(Int)= 0.00066945 Iteration 2 RMS(Cart)= 0.00114090 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03135 -0.00007 -0.00005 -0.00022 -0.00027 2.03107 R2 2.02889 -0.00009 0.00004 -0.00036 -0.00031 2.02858 R3 2.48621 0.00066 0.00000 0.00126 0.00127 2.48747 R4 2.03261 -0.00031 0.00004 -0.00081 -0.00078 2.03184 R5 2.85070 -0.00001 -0.00057 0.00041 -0.00016 2.85054 R6 2.05604 -0.00034 0.00013 -0.00127 -0.00114 2.05490 R7 2.05050 -0.00039 -0.00023 -0.00115 -0.00139 2.04911 R8 2.93139 0.00072 0.00106 0.00150 0.00257 2.93395 R9 2.05457 -0.00041 0.00017 -0.00149 -0.00132 2.05326 R10 2.04883 -0.00023 -0.00015 -0.00067 -0.00082 2.04801 R11 2.84973 0.00072 0.00031 0.00279 0.00310 2.85283 R12 2.03586 -0.00002 0.00018 -0.00025 -0.00007 2.03579 R13 2.48727 0.00030 0.00010 0.00036 0.00046 2.48773 R14 2.03088 -0.00010 -0.00014 -0.00022 -0.00036 2.03051 R15 2.02874 -0.00009 0.00002 -0.00033 -0.00031 2.02843 A1 2.02645 0.00033 -0.00003 0.00280 0.00276 2.02921 A2 2.13071 -0.00022 -0.00020 -0.00164 -0.00186 2.12885 A3 2.12603 -0.00011 0.00023 -0.00113 -0.00091 2.12512 A4 2.09346 0.00001 -0.00034 -0.00012 -0.00050 2.09296 A5 2.17672 -0.00047 0.00127 -0.00384 -0.00261 2.17411 A6 2.01300 0.00047 -0.00092 0.00392 0.00296 2.01595 A7 1.91130 0.00018 -0.00001 0.00205 0.00203 1.91333 A8 1.91606 0.00005 0.00045 -0.00093 -0.00048 1.91558 A9 1.95632 -0.00042 -0.00323 -0.00237 -0.00561 1.95070 A10 1.87241 0.00010 0.00049 0.00359 0.00408 1.87649 A11 1.89596 0.00007 -0.00029 0.00112 0.00081 1.89678 A12 1.90979 0.00004 0.00276 -0.00317 -0.00041 1.90938 A13 1.89396 -0.00016 0.00295 -0.00363 -0.00067 1.89328 A14 1.90755 -0.00028 -0.00182 0.00096 -0.00087 1.90668 A15 1.95031 0.00073 -0.00096 0.00323 0.00227 1.95258 A16 1.87933 0.00026 0.00056 0.00242 0.00299 1.88232 A17 1.90688 -0.00047 0.00004 -0.00459 -0.00455 1.90233 A18 1.92420 -0.00010 -0.00063 0.00149 0.00085 1.92505 A19 2.01100 0.00022 -0.00079 0.00251 0.00171 2.01270 A20 2.18317 -0.00015 0.00099 -0.00217 -0.00120 2.18197 A21 2.08901 -0.00008 -0.00018 -0.00036 -0.00055 2.08846 A22 2.12603 -0.00005 -0.00019 -0.00038 -0.00057 2.12546 A23 2.12843 -0.00025 0.00030 -0.00223 -0.00193 2.12649 A24 2.02873 0.00030 -0.00011 0.00261 0.00250 2.03123 D1 3.13474 0.00000 0.00137 -0.00475 -0.00337 3.13137 D2 -0.00235 0.00017 0.00520 0.00714 0.01233 0.00999 D3 -0.01007 0.00016 -0.00065 0.00380 0.00315 -0.00692 D4 3.13603 0.00033 0.00318 0.01568 0.01886 -3.12830 D5 -1.99034 -0.00032 -0.04562 -0.03265 -0.07827 -2.06861 D6 0.06110 -0.00007 -0.04477 -0.02762 -0.07240 -0.01129 D7 2.18738 -0.00026 -0.04311 -0.03390 -0.07702 2.11036 D8 1.15557 -0.00016 -0.04194 -0.02124 -0.06318 1.09239 D9 -3.07617 0.00010 -0.04109 -0.01622 -0.05730 -3.13348 D10 -0.94990 -0.00010 -0.03943 -0.02250 -0.06193 -1.01182 D11 -3.00059 -0.00003 0.00509 -0.00606 -0.00096 -3.00156 D12 -0.95570 0.00004 0.00643 -0.00468 0.00175 -0.95395 D13 1.17891 0.00020 0.00370 0.00003 0.00373 1.18264 D14 1.16826 -0.00004 0.00740 -0.00787 -0.00047 1.16779 D15 -3.07002 0.00003 0.00873 -0.00649 0.00224 -3.06779 D16 -0.93542 0.00019 0.00600 -0.00178 0.00422 -0.93119 D17 -0.87073 -0.00022 0.00546 -0.01104 -0.00559 -0.87632 D18 1.17416 -0.00015 0.00679 -0.00966 -0.00288 1.17129 D19 -2.97441 0.00002 0.00406 -0.00495 -0.00090 -2.97531 D20 1.08502 -0.00007 -0.00838 0.00308 -0.00530 1.07972 D21 -2.05262 -0.00001 -0.01009 0.01135 0.00126 -2.05135 D22 -1.01110 -0.00003 -0.01148 0.00861 -0.00287 -1.01397 D23 2.13445 0.00003 -0.01320 0.01688 0.00369 2.13814 D24 -3.07313 0.00000 -0.01182 0.00755 -0.00426 -3.07739 D25 0.07242 0.00006 -0.01353 0.01582 0.00230 0.07472 D26 -0.00283 -0.00012 0.00516 -0.01138 -0.00622 -0.00905 D27 -3.14073 -0.00015 0.00432 -0.01286 -0.00853 3.13393 D28 -3.14030 -0.00006 0.00338 -0.00277 0.00060 -3.13970 D29 0.00499 -0.00009 0.00254 -0.00425 -0.00171 0.00328 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.156375 0.001800 NO RMS Displacement 0.036151 0.001200 NO Predicted change in Energy=-5.104446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006481 0.122895 0.149032 2 1 0 -0.025533 0.541006 1.138653 3 1 0 0.978105 0.037160 -0.299240 4 6 0 -1.083712 -0.259964 -0.481511 5 1 0 -1.014265 -0.665364 -1.474933 6 6 0 -2.479508 -0.153448 0.080453 7 1 0 -2.916100 -1.145809 0.164508 8 1 0 -2.441849 0.271998 1.077138 9 6 0 -3.396999 0.718894 -0.818290 10 1 0 -4.337679 0.878079 -0.298344 11 1 0 -2.933168 1.686629 -0.969572 12 6 0 -3.675546 0.058250 -2.146828 13 1 0 -4.194100 -0.884486 -2.092839 14 6 0 -3.325021 0.542709 -3.319635 15 1 0 -2.805368 1.478554 -3.412951 16 1 0 -3.543715 0.025316 -4.234330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074798 0.000000 3 H 1.073477 1.824469 0.000000 4 C 1.316315 2.094332 2.091075 0.000000 5 H 2.073773 3.043641 2.417712 1.075202 0.000000 6 C 2.502241 2.761168 3.483617 1.508442 2.197322 7 H 3.186114 3.485638 4.096255 2.135347 2.556476 8 H 2.622581 2.432022 3.694002 2.134692 3.070783 9 C 3.588119 3.902313 4.458218 2.534340 2.832803 10 H 4.431949 4.557760 5.381886 3.452100 3.848591 11 H 3.512559 3.769801 4.297458 2.729087 3.077246 12 C 4.339639 4.934575 5.007044 3.097118 2.838569 13 H 4.866794 5.463654 5.551409 3.558219 3.246718 14 C 4.827712 5.546437 5.281596 3.704416 3.194050 15 H 4.736246 5.415125 5.107590 3.818361 3.400051 16 H 5.641566 6.443018 5.994324 4.496293 3.806498 6 7 8 9 10 6 C 0.000000 7 H 1.087408 0.000000 8 H 1.084345 1.751566 0.000000 9 C 1.552581 2.162006 2.169026 0.000000 10 H 2.158780 2.516196 2.419392 1.086536 0.000000 11 H 2.166620 3.051087 2.536060 1.083761 1.754124 12 C 2.536947 2.714551 3.458562 1.509653 2.127776 13 H 2.863117 2.607142 3.802183 2.197880 2.519417 14 C 3.572132 3.893271 4.492760 2.508576 3.204083 15 H 3.869559 4.438215 4.663563 2.767558 3.522687 16 H 4.447679 4.595129 5.430161 3.488826 4.104823 11 12 13 14 15 11 H 0.000000 12 C 2.142119 0.000000 13 H 3.076087 1.077295 0.000000 14 C 2.642896 1.316452 2.072972 0.000000 15 H 2.455550 2.092257 3.042242 1.074502 0.000000 16 H 3.713673 2.091920 2.415932 1.073400 1.825300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.539227 -0.683665 0.180865 2 1 0 -3.144421 0.060746 0.665411 3 1 0 -2.954372 -1.672166 0.127279 4 6 0 -1.353451 -0.402266 -0.316563 5 1 0 -0.771810 -1.175003 -0.786275 6 6 0 -0.703244 0.957754 -0.261995 7 1 0 -0.536833 1.323819 -1.272321 8 1 0 -1.363410 1.659936 0.234921 9 6 0 0.658753 0.915331 0.482096 10 1 0 1.009930 1.934804 0.615922 11 1 0 0.515506 0.481630 1.464909 12 6 0 1.696533 0.135272 -0.288341 13 1 0 1.947938 0.534606 -1.256789 14 6 0 2.279930 -0.966970 0.133270 15 1 0 2.053640 -1.395844 1.092131 16 1 0 3.008069 -1.485261 -0.461185 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0182967 1.9276125 1.6584580 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 217.6494813552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692657131 A.U. after 11 cycles Convg = 0.2861D-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 -0.000058675 0.000283843 -0.000171788 2 1 0.000000448 -0.000157561 0.000068683 3 1 0.000030669 -0.000122819 0.000071186 4 6 0.000034623 0.000276753 -0.000194854 5 1 0.000060142 -0.000109662 0.000128787 6 6 0.000286039 -0.000536208 0.000110437 7 1 -0.000123300 0.000193037 0.000019365 8 1 -0.000039254 0.000086387 -0.000038959 9 6 -0.000517982 0.000139152 -0.000287120 10 1 -0.000087911 0.000036572 0.000191025 11 1 0.000012645 -0.000122287 -0.000015663 12 6 0.000587003 -0.000121995 0.000107930 13 1 -0.000115529 0.000103273 0.000062222 14 6 0.000077366 0.000013195 0.000009816 15 1 0.000006169 -0.000038469 -0.000008375 16 1 -0.000152454 0.000076790 -0.000052692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587003 RMS 0.000184097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223822 RMS 0.000086099 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 8.62D-01 RLast= 1.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00185 0.00239 0.00354 0.01276 0.01436 Eigenvalues --- 0.02620 0.02690 0.02717 0.03005 0.04008 Eigenvalues --- 0.04534 0.05357 0.05392 0.09030 0.09229 Eigenvalues --- 0.12470 0.12758 0.13500 0.15979 0.16000 Eigenvalues --- 0.16001 0.16016 0.16026 0.19643 0.21652 Eigenvalues --- 0.22088 0.26719 0.27495 0.28693 0.36182 Eigenvalues --- 0.36604 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37241 0.37399 0.46029 Eigenvalues --- 0.53977 0.580641000.000001000.000001000.00000 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=-1.10092145D-05. Quartic linear search produced a step of -0.08531. Iteration 1 RMS(Cart)= 0.00514825 RMS(Int)= 0.00002105 Iteration 2 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 0.00000 0.00002 -0.00003 -0.00001 2.03107 R2 2.02858 0.00001 0.00003 -0.00004 -0.00001 2.02857 R3 2.48747 -0.00004 -0.00011 0.00016 0.00005 2.48752 R4 2.03184 -0.00007 0.00007 -0.00034 -0.00028 2.03156 R5 2.85054 0.00009 0.00001 0.00022 0.00023 2.85077 R6 2.05490 -0.00013 0.00010 -0.00051 -0.00041 2.05449 R7 2.04911 0.00000 0.00012 -0.00023 -0.00011 2.04900 R8 2.93395 0.00016 -0.00022 0.00099 0.00077 2.93473 R9 2.05326 0.00017 0.00011 0.00018 0.00029 2.05355 R10 2.04801 -0.00010 0.00007 -0.00037 -0.00030 2.04771 R11 2.85283 -0.00019 -0.00026 -0.00011 -0.00037 2.85246 R12 2.03579 -0.00003 0.00001 -0.00009 -0.00008 2.03571 R13 2.48773 0.00005 -0.00004 0.00013 0.00009 2.48782 R14 2.03051 -0.00003 0.00003 -0.00012 -0.00009 2.03042 R15 2.02843 0.00004 0.00003 0.00004 0.00007 2.02850 A1 2.02921 0.00000 -0.00024 0.00041 0.00017 2.02938 A2 2.12885 -0.00004 0.00016 -0.00049 -0.00034 2.12851 A3 2.12512 0.00004 0.00008 0.00010 0.00017 2.12529 A4 2.09296 -0.00002 0.00004 -0.00017 -0.00013 2.09284 A5 2.17411 -0.00007 0.00022 -0.00078 -0.00056 2.17355 A6 2.01595 0.00009 -0.00025 0.00102 0.00076 2.01672 A7 1.91333 0.00015 -0.00017 0.00222 0.00205 1.91537 A8 1.91558 0.00001 0.00004 -0.00034 -0.00030 1.91529 A9 1.95070 0.00001 0.00048 -0.00064 -0.00017 1.95054 A10 1.87649 0.00002 -0.00035 0.00079 0.00044 1.87693 A11 1.89678 -0.00011 -0.00007 -0.00041 -0.00048 1.89630 A12 1.90938 -0.00008 0.00004 -0.00156 -0.00153 1.90785 A13 1.89328 -0.00003 0.00006 -0.00028 -0.00022 1.89306 A14 1.90668 -0.00002 0.00007 -0.00095 -0.00088 1.90580 A15 1.95258 -0.00008 -0.00019 0.00023 0.00004 1.95262 A16 1.88232 0.00001 -0.00025 0.00083 0.00058 1.88289 A17 1.90233 0.00014 0.00039 0.00070 0.00109 1.90342 A18 1.92505 -0.00002 -0.00007 -0.00050 -0.00057 1.92448 A19 2.01270 -0.00010 -0.00015 -0.00024 -0.00040 2.01231 A20 2.18197 0.00006 0.00010 0.00010 0.00019 2.18216 A21 2.08846 0.00004 0.00005 0.00022 0.00026 2.08872 A22 2.12546 0.00001 0.00005 -0.00001 0.00004 2.12550 A23 2.12649 0.00001 0.00016 -0.00028 -0.00012 2.12638 A24 2.03123 -0.00002 -0.00021 0.00028 0.00006 2.03130 D1 3.13137 0.00020 0.00029 0.00774 0.00803 3.13940 D2 0.00999 0.00010 -0.00105 0.00342 0.00237 0.01235 D3 -0.00692 -0.00007 -0.00027 0.00008 -0.00019 -0.00710 D4 -3.12830 -0.00017 -0.00161 -0.00424 -0.00585 -3.13415 D5 -2.06861 0.00000 0.00668 -0.01209 -0.00541 -2.07402 D6 -0.01129 0.00011 0.00618 -0.01001 -0.00383 -0.01513 D7 2.11036 0.00003 0.00657 -0.01265 -0.00608 2.10428 D8 1.09239 -0.00010 0.00539 -0.01623 -0.01084 1.08154 D9 -3.13348 0.00002 0.00489 -0.01416 -0.00927 3.14044 D10 -1.01182 -0.00007 0.00528 -0.01680 -0.01152 -1.02334 D11 -3.00156 0.00009 0.00008 0.00002 0.00010 -3.00146 D12 -0.95395 0.00007 -0.00015 0.00032 0.00017 -0.95377 D13 1.18264 -0.00002 -0.00032 -0.00081 -0.00113 1.18151 D14 1.16779 -0.00003 0.00004 -0.00207 -0.00203 1.16576 D15 -3.06779 -0.00005 -0.00019 -0.00177 -0.00196 -3.06974 D16 -0.93119 -0.00014 -0.00036 -0.00291 -0.00327 -0.93446 D17 -0.87632 0.00005 0.00048 -0.00191 -0.00143 -0.87776 D18 1.17129 0.00003 0.00025 -0.00160 -0.00136 1.16993 D19 -2.97531 -0.00005 0.00008 -0.00274 -0.00267 -2.97797 D20 1.07972 0.00013 0.00045 0.01155 0.01200 1.09172 D21 -2.05135 -0.00001 -0.00011 0.00287 0.00276 -2.04859 D22 -1.01397 0.00012 0.00025 0.01129 0.01154 -1.00244 D23 2.13814 -0.00002 -0.00031 0.00261 0.00229 2.14044 D24 -3.07739 0.00004 0.00036 0.01015 0.01051 -3.06688 D25 0.07472 -0.00010 -0.00020 0.00146 0.00127 0.07599 D26 -0.00905 0.00009 0.00053 0.00429 0.00482 -0.00423 D27 3.13393 0.00022 0.00073 0.00831 0.00904 -3.14022 D28 -3.13970 -0.00005 -0.00005 -0.00474 -0.00479 3.13869 D29 0.00328 0.00008 0.00015 -0.00072 -0.00057 0.00271 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.019374 0.001800 NO RMS Displacement 0.005152 0.001200 NO Predicted change in Energy=-5.898326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005832 0.128370 0.146321 2 1 0 -0.027385 0.549105 1.134785 3 1 0 0.978203 0.038717 -0.299547 4 6 0 -1.083343 -0.260917 -0.482094 5 1 0 -1.012218 -0.675616 -1.471392 6 6 0 -2.479123 -0.155719 0.080486 7 1 0 -2.916582 -1.147391 0.165356 8 1 0 -2.441266 0.271072 1.076525 9 6 0 -3.397528 0.717015 -0.817650 10 1 0 -4.338197 0.875276 -0.297081 11 1 0 -2.933506 1.684644 -0.967903 12 6 0 -3.674714 0.058040 -2.147077 13 1 0 -4.202377 -0.879683 -2.094896 14 6 0 -3.321787 0.542977 -3.319019 15 1 0 -2.796997 1.476071 -3.410583 16 1 0 -3.546988 0.030456 -4.234919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074795 0.000000 3 H 1.073472 1.824558 0.000000 4 C 1.316340 2.094155 2.091190 0.000000 5 H 2.073599 3.043353 2.417698 1.075055 0.000000 6 C 2.502007 2.760316 3.483580 1.508564 2.197824 7 H 3.188797 3.487886 4.097845 2.136771 2.555018 8 H 2.621818 2.430539 3.693282 2.134540 3.070876 9 C 3.585889 3.898469 4.458199 2.534640 2.838398 10 H 4.430017 4.554089 5.381816 3.452425 3.853103 11 H 3.507590 3.762484 4.296189 2.728428 3.084748 12 C 4.337169 4.931002 5.006334 3.096628 2.843183 13 H 4.873217 5.468349 5.559239 3.565441 3.256918 14 C 4.822191 5.539810 5.278390 3.702029 3.198875 15 H 4.724798 5.402814 5.098693 3.811796 3.402302 16 H 5.641576 6.441299 5.997047 4.498682 3.815846 6 7 8 9 10 6 C 0.000000 7 H 1.087192 0.000000 8 H 1.084286 1.751625 0.000000 9 C 1.552991 2.161855 2.168225 0.000000 10 H 2.159089 2.515157 2.418719 1.086691 0.000000 11 H 2.166222 3.050407 2.533806 1.083604 1.754490 12 C 2.537158 2.715727 3.458090 1.509456 2.128514 13 H 2.868103 2.614130 3.805740 2.197403 2.516041 14 C 3.571400 3.893893 4.491109 2.508560 3.205561 15 H 3.866698 4.436687 4.659689 2.767689 3.525641 16 H 4.449463 4.598604 5.430650 3.488758 4.104425 11 12 13 14 15 11 H 0.000000 12 C 2.141420 0.000000 13 H 3.075047 1.077253 0.000000 14 C 2.642330 1.316499 2.073133 0.000000 15 H 2.455366 2.092283 3.042318 1.074454 0.000000 16 H 3.712962 2.091927 2.416110 1.073437 1.825327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.536569 -0.684532 0.182960 2 1 0 -3.139948 0.058910 0.671234 3 1 0 -2.954493 -1.671506 0.123256 4 6 0 -1.353213 -0.401419 -0.319300 5 1 0 -0.776397 -1.171295 -0.799215 6 6 0 -0.703231 0.958754 -0.262592 7 1 0 -0.535954 1.328190 -1.271315 8 1 0 -1.363089 1.659392 0.236777 9 6 0 0.658597 0.915381 0.482610 10 1 0 1.009447 1.934921 0.618031 11 1 0 0.513788 0.480173 1.464355 12 6 0 1.696405 0.135156 -0.287233 13 1 0 1.956868 0.541377 -1.250362 14 6 0 2.276954 -0.969176 0.132986 15 1 0 2.044762 -1.402286 1.088472 16 1 0 3.011354 -1.482858 -0.457822 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058531 1.9299432 1.6598190 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 217.6576989091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692659369 A.U. after 9 cycles Convg = 0.6313D-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 -0.000051212 -0.000238797 0.000060655 2 1 0.000006653 0.000113597 -0.000041070 3 1 0.000002877 0.000102118 -0.000025933 4 6 -0.000008423 -0.000227003 0.000130213 5 1 -0.000013686 0.000128530 -0.000077068 6 6 0.000118564 0.000058249 -0.000012575 7 1 0.000048357 0.000018412 -0.000004229 8 1 0.000005368 0.000010527 0.000060692 9 6 0.000032342 -0.000081029 -0.000185429 10 1 -0.000025255 -0.000000136 -0.000019125 11 1 0.000010101 0.000013658 0.000028575 12 6 -0.000304163 0.000241305 0.000036105 13 1 0.000129953 -0.000074744 0.000006437 14 6 -0.000119076 0.000009672 0.000061171 15 1 0.000065109 -0.000033853 -0.000002694 16 1 0.000102491 -0.000040504 -0.000015725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304163 RMS 0.000097774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155463 RMS 0.000050614 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= 3.79D-01 RLast= 3.31D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00195 0.00239 0.00350 0.01272 0.01697 Eigenvalues --- 0.02596 0.02691 0.02786 0.03708 0.04356 Eigenvalues --- 0.04578 0.05362 0.05387 0.09015 0.09108 Eigenvalues --- 0.12534 0.12770 0.13475 0.15935 0.16000 Eigenvalues --- 0.16003 0.16015 0.16020 0.19624 0.21528 Eigenvalues --- 0.22078 0.26616 0.27442 0.28594 0.36176 Eigenvalues --- 0.36537 0.37159 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37264 0.37339 0.45876 Eigenvalues --- 0.53976 0.581071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.44518551D-07. Quartic linear search produced a step of -0.38278. Iteration 1 RMS(Cart)= 0.00241809 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 0.00001 0.00000 0.00002 0.00002 2.03109 R2 2.02857 0.00000 0.00000 0.00002 0.00003 2.02860 R3 2.48752 -0.00004 -0.00002 -0.00017 -0.00019 2.48733 R4 2.03156 0.00002 0.00011 -0.00011 0.00000 2.03156 R5 2.85077 -0.00007 -0.00009 -0.00004 -0.00013 2.85064 R6 2.05449 -0.00004 0.00016 -0.00016 0.00000 2.05449 R7 2.04900 0.00006 0.00004 0.00012 0.00016 2.04917 R8 2.93473 0.00014 -0.00030 0.00071 0.00041 2.93514 R9 2.05355 0.00001 -0.00011 0.00024 0.00013 2.05368 R10 2.04771 0.00001 0.00011 -0.00006 0.00005 2.04777 R11 2.85246 -0.00010 0.00014 -0.00046 -0.00032 2.85214 R12 2.03571 0.00000 0.00003 -0.00003 0.00000 2.03572 R13 2.48782 -0.00005 -0.00003 -0.00012 -0.00015 2.48767 R14 2.03042 0.00000 0.00003 -0.00003 0.00001 2.03043 R15 2.02850 0.00001 -0.00003 0.00007 0.00004 2.02854 A1 2.02938 -0.00003 -0.00006 -0.00016 -0.00022 2.02916 A2 2.12851 0.00001 0.00013 -0.00003 0.00010 2.12861 A3 2.12529 0.00002 -0.00006 0.00019 0.00012 2.12541 A4 2.09284 0.00001 0.00005 -0.00007 -0.00002 2.09282 A5 2.17355 -0.00002 0.00021 -0.00016 0.00006 2.17360 A6 2.01672 0.00001 -0.00029 0.00022 -0.00007 2.01664 A7 1.91537 -0.00004 -0.00078 0.00045 -0.00034 1.91504 A8 1.91529 -0.00001 0.00011 -0.00018 -0.00007 1.91522 A9 1.95054 0.00004 0.00006 0.00058 0.00064 1.95118 A10 1.87693 0.00000 -0.00017 -0.00002 -0.00019 1.87674 A11 1.89630 0.00000 0.00018 -0.00039 -0.00021 1.89609 A12 1.90785 0.00001 0.00058 -0.00046 0.00013 1.90798 A13 1.89306 0.00002 0.00009 -0.00006 0.00003 1.89309 A14 1.90580 -0.00003 0.00034 -0.00046 -0.00012 1.90568 A15 1.95262 0.00001 -0.00001 0.00023 0.00022 1.95284 A16 1.88289 0.00000 -0.00022 0.00009 -0.00013 1.88277 A17 1.90342 -0.00003 -0.00042 0.00039 -0.00002 1.90340 A18 1.92448 0.00002 0.00022 -0.00021 0.00001 1.92449 A19 2.01231 0.00001 0.00015 -0.00033 -0.00018 2.01213 A20 2.18216 -0.00001 -0.00007 0.00028 0.00021 2.18237 A21 2.08872 0.00000 -0.00010 0.00005 -0.00004 2.08867 A22 2.12550 -0.00001 -0.00002 0.00003 0.00002 2.12551 A23 2.12638 0.00003 0.00004 0.00015 0.00019 2.12657 A24 2.03130 -0.00002 -0.00002 -0.00018 -0.00020 2.03110 D1 3.13940 -0.00015 -0.00307 -0.00039 -0.00346 3.13594 D2 0.01235 -0.00006 -0.00091 0.00041 -0.00049 0.01186 D3 -0.00710 0.00005 0.00007 -0.00027 -0.00019 -0.00730 D4 -3.13415 0.00013 0.00224 0.00053 0.00277 -3.13138 D5 -2.07402 -0.00002 0.00207 0.00157 0.00365 -2.07038 D6 -0.01513 -0.00005 0.00147 0.00171 0.00317 -0.01196 D7 2.10428 -0.00001 0.00233 0.00139 0.00371 2.10799 D8 1.08154 0.00006 0.00415 0.00234 0.00649 1.08804 D9 3.14044 0.00003 0.00355 0.00247 0.00602 -3.13672 D10 -1.02334 0.00007 0.00441 0.00215 0.00656 -1.01678 D11 -3.00146 -0.00003 -0.00004 -0.00053 -0.00057 -3.00203 D12 -0.95377 -0.00003 -0.00007 -0.00071 -0.00077 -0.95455 D13 1.18151 -0.00001 0.00043 -0.00113 -0.00070 1.18081 D14 1.16576 0.00001 0.00078 -0.00120 -0.00042 1.16534 D15 -3.06974 0.00000 0.00075 -0.00137 -0.00062 -3.07037 D16 -0.93446 0.00002 0.00125 -0.00180 -0.00055 -0.93501 D17 -0.87776 0.00000 0.00055 -0.00070 -0.00015 -0.87790 D18 1.16993 0.00000 0.00052 -0.00087 -0.00035 1.16958 D19 -2.97797 0.00001 0.00102 -0.00129 -0.00027 -2.97825 D20 1.09172 -0.00005 -0.00459 0.00294 -0.00166 1.09007 D21 -2.04859 0.00007 -0.00106 0.00379 0.00273 -2.04586 D22 -1.00244 -0.00007 -0.00442 0.00260 -0.00181 -1.00425 D23 2.14044 0.00005 -0.00088 0.00345 0.00257 2.14301 D24 -3.06688 -0.00006 -0.00402 0.00237 -0.00165 -3.06854 D25 0.07599 0.00006 -0.00049 0.00322 0.00273 0.07872 D26 -0.00423 0.00000 -0.00185 0.00105 -0.00080 -0.00503 D27 -3.14022 -0.00016 -0.00346 -0.00025 -0.00371 3.13925 D28 3.13869 0.00013 0.00183 0.00193 0.00377 -3.14073 D29 0.00271 -0.00003 0.00022 0.00063 0.00085 0.00356 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.011625 0.001800 NO RMS Displacement 0.002418 0.001200 NO Predicted change in Energy=-1.870003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006161 0.126055 0.146708 2 1 0 -0.026334 0.544468 1.136195 3 1 0 0.978189 0.038758 -0.300410 4 6 0 -1.083503 -0.260005 -0.482635 5 1 0 -1.013283 -0.669464 -1.474177 6 6 0 -2.479054 -0.154615 0.080297 7 1 0 -2.916101 -1.146419 0.165706 8 1 0 -2.440801 0.272316 1.076355 9 6 0 -3.398717 0.717452 -0.817574 10 1 0 -4.339308 0.875070 -0.296526 11 1 0 -2.935495 1.685480 -0.967920 12 6 0 -3.676099 0.058549 -2.146803 13 1 0 -4.201629 -0.880350 -2.094194 14 6 0 -3.321748 0.542248 -3.318735 15 1 0 -2.795988 1.474772 -3.410568 16 1 0 -3.544267 0.028103 -4.234407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073487 1.824458 0.000000 4 C 1.316239 2.094134 2.091182 0.000000 5 H 2.073496 3.043311 2.417699 1.075055 0.000000 6 C 2.501895 2.760339 3.483512 1.508496 2.197713 7 H 3.187345 3.485930 4.097244 2.136467 2.556838 8 H 2.621691 2.430493 3.693173 2.134496 3.070826 9 C 3.587867 3.901295 4.459304 2.535315 2.836364 10 H 4.431770 4.556723 5.382863 3.453012 3.851609 11 H 3.511060 3.767284 4.298161 2.729521 3.081713 12 C 4.338640 4.933050 5.007191 3.097174 2.841306 13 H 4.872370 5.467962 5.558142 3.564359 3.254911 14 C 4.822602 5.541314 5.277617 3.700920 3.193689 15 H 4.724965 5.404582 5.097022 3.809836 3.394908 16 H 5.639974 6.440951 5.994085 4.496016 3.809377 6 7 8 9 10 6 C 0.000000 7 H 1.087189 0.000000 8 H 1.084373 1.751571 0.000000 9 C 1.553208 2.161891 2.168575 0.000000 10 H 2.159350 2.515073 2.419182 1.086760 0.000000 11 H 2.166345 3.050433 2.533933 1.083632 1.754488 12 C 2.537387 2.716108 3.458382 1.509286 2.128398 13 H 2.867467 2.613527 3.805461 2.197134 2.516360 14 C 3.570598 3.893260 4.490629 2.508471 3.206236 15 H 3.865423 4.435629 4.658813 2.767749 3.526860 16 H 4.448004 4.597291 5.429684 3.488715 4.105649 11 12 13 14 15 11 H 0.000000 12 C 2.141300 0.000000 13 H 3.074911 1.077256 0.000000 14 C 2.642442 1.316418 2.073036 0.000000 15 H 2.455685 2.092221 3.042247 1.074457 0.000000 16 H 3.713144 2.091984 2.416179 1.073459 1.825235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.537614 -0.683784 0.181727 2 1 0 -3.142178 0.060597 0.667124 3 1 0 -2.954485 -1.671412 0.125311 4 6 0 -1.352947 -0.401874 -0.317848 5 1 0 -0.773713 -1.173471 -0.792052 6 6 0 -0.702984 0.958284 -0.262373 7 1 0 -0.536408 1.326765 -1.271558 8 1 0 -1.362887 1.659349 0.236528 9 6 0 0.659597 0.916364 0.481986 10 1 0 1.010291 1.936253 0.615726 11 1 0 0.515475 0.482666 1.464530 12 6 0 1.697122 0.135358 -0.287113 13 1 0 1.955617 0.539403 -1.251690 14 6 0 2.276262 -0.969649 0.133022 15 1 0 2.043487 -1.402576 1.088453 16 1 0 3.008185 -1.485767 -0.458777 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0067811 1.9299284 1.6594232 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 217.6575869830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661098 A.U. after 9 cycles Convg = 0.3616D-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 0.000064780 0.000009686 0.000064278 2 1 0.000003516 0.000010463 -0.000003213 3 1 -0.000002142 -0.000006496 0.000005571 4 6 -0.000121790 0.000038092 -0.000096847 5 1 -0.000000565 -0.000013807 -0.000019672 6 6 0.000009103 -0.000073320 0.000051695 7 1 0.000008090 0.000007290 0.000000798 8 1 -0.000018769 0.000003493 -0.000005968 9 6 0.000017739 0.000080492 -0.000068399 10 1 0.000043584 -0.000012550 0.000001602 11 1 0.000001010 0.000010801 0.000024092 12 6 -0.000020306 -0.000089062 0.000106174 13 1 -0.000022029 0.000002555 -0.000015529 14 6 0.000061997 0.000005627 -0.000050732 15 1 -0.000027690 0.000025910 -0.000000550 16 1 0.000003471 0.000000826 0.000006699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121790 RMS 0.000042340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097085 RMS 0.000027112 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= 9.25D-01 RLast= 1.56D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00199 0.00240 0.00360 0.01281 0.01739 Eigenvalues --- 0.02645 0.02691 0.02935 0.03779 0.04371 Eigenvalues --- 0.04779 0.05361 0.05385 0.09003 0.09046 Eigenvalues --- 0.12696 0.12773 0.13548 0.15953 0.15994 Eigenvalues --- 0.16001 0.16008 0.16042 0.19575 0.21531 Eigenvalues --- 0.22050 0.26121 0.27141 0.28691 0.36179 Eigenvalues --- 0.36585 0.37170 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37242 0.37502 0.46979 Eigenvalues --- 0.54009 0.593231000.000001000.000001000.00000 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=-2.61880854D-07. Quartic linear search produced a step of -0.07034. Iteration 1 RMS(Cart)= 0.00108101 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 -0.00001 -0.00001 2.03109 R2 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02858 R3 2.48733 0.00009 0.00001 0.00017 0.00018 2.48751 R4 2.03156 0.00002 0.00000 0.00004 0.00004 2.03160 R5 2.85064 -0.00004 0.00001 -0.00005 -0.00005 2.85060 R6 2.05449 -0.00001 0.00000 -0.00006 -0.00006 2.05443 R7 2.04917 0.00000 -0.00001 -0.00001 -0.00002 2.04915 R8 2.93514 -0.00002 -0.00003 0.00001 -0.00002 2.93512 R9 2.05368 -0.00004 -0.00001 -0.00009 -0.00010 2.05358 R10 2.04777 0.00001 0.00000 -0.00001 -0.00001 2.04776 R11 2.85214 -0.00002 0.00002 -0.00004 -0.00002 2.85212 R12 2.03572 0.00001 0.00000 0.00000 0.00000 2.03572 R13 2.48767 0.00006 0.00001 0.00013 0.00015 2.48781 R14 2.03043 0.00001 0.00000 0.00001 0.00001 2.03044 R15 2.02854 -0.00001 0.00000 -0.00001 -0.00002 2.02853 A1 2.02916 0.00000 0.00002 0.00002 0.00004 2.02920 A2 2.12861 0.00001 -0.00001 0.00000 -0.00001 2.12861 A3 2.12541 0.00000 -0.00001 -0.00002 -0.00003 2.12538 A4 2.09282 0.00002 0.00000 0.00006 0.00006 2.09287 A5 2.17360 -0.00003 0.00000 -0.00019 -0.00019 2.17341 A6 2.01664 0.00001 0.00001 0.00014 0.00014 2.01678 A7 1.91504 0.00002 0.00002 0.00002 0.00004 1.91508 A8 1.91522 0.00004 0.00000 0.00016 0.00017 1.91538 A9 1.95118 -0.00010 -0.00005 -0.00029 -0.00033 1.95085 A10 1.87674 -0.00001 0.00001 0.00004 0.00005 1.87679 A11 1.89609 0.00003 0.00001 0.00008 0.00009 1.89618 A12 1.90798 0.00001 -0.00001 0.00001 0.00000 1.90797 A13 1.89309 0.00000 0.00000 -0.00019 -0.00019 1.89290 A14 1.90568 0.00002 0.00001 0.00008 0.00009 1.90577 A15 1.95284 -0.00008 -0.00002 -0.00031 -0.00032 1.95251 A16 1.88277 -0.00001 0.00001 0.00000 0.00001 1.88277 A17 1.90340 0.00003 0.00000 0.00009 0.00009 1.90349 A18 1.92449 0.00004 0.00000 0.00033 0.00033 1.92482 A19 2.01213 0.00004 0.00001 0.00022 0.00024 2.01236 A20 2.18237 -0.00005 -0.00001 -0.00023 -0.00024 2.18213 A21 2.08867 0.00001 0.00000 0.00000 0.00000 2.08868 A22 2.12551 0.00000 0.00000 -0.00005 -0.00005 2.12546 A23 2.12657 0.00000 -0.00001 0.00000 -0.00002 2.12655 A24 2.03110 0.00000 0.00001 0.00005 0.00007 2.03117 D1 3.13594 0.00000 0.00024 -0.00039 -0.00015 3.13579 D2 0.01186 -0.00002 0.00003 -0.00087 -0.00083 0.01103 D3 -0.00730 0.00000 0.00001 0.00022 0.00023 -0.00707 D4 -3.13138 -0.00001 -0.00019 -0.00026 -0.00045 -3.13183 D5 -2.07038 0.00000 -0.00026 0.00196 0.00171 -2.06867 D6 -0.01196 0.00002 -0.00022 0.00211 0.00189 -0.01007 D7 2.10799 0.00001 -0.00026 0.00204 0.00178 2.10977 D8 1.08804 -0.00001 -0.00046 0.00151 0.00105 1.08909 D9 -3.13672 0.00001 -0.00042 0.00166 0.00123 -3.13549 D10 -1.01678 -0.00001 -0.00046 0.00159 0.00112 -1.01565 D11 -3.00203 -0.00001 0.00004 0.00048 0.00052 -3.00151 D12 -0.95455 -0.00001 0.00005 0.00042 0.00047 -0.95407 D13 1.18081 0.00000 0.00005 0.00069 0.00074 1.18155 D14 1.16534 0.00001 0.00003 0.00059 0.00062 1.16596 D15 -3.07037 0.00000 0.00004 0.00053 0.00057 -3.06980 D16 -0.93501 0.00001 0.00004 0.00080 0.00084 -0.93417 D17 -0.87790 0.00000 0.00001 0.00050 0.00051 -0.87739 D18 1.16958 -0.00001 0.00002 0.00044 0.00046 1.17004 D19 -2.97825 0.00000 0.00002 0.00071 0.00073 -2.97752 D20 1.09007 -0.00001 0.00012 -0.00118 -0.00107 1.08900 D21 -2.04586 -0.00001 -0.00019 -0.00076 -0.00095 -2.04681 D22 -1.00425 0.00002 0.00013 -0.00081 -0.00068 -1.00493 D23 2.14301 0.00002 -0.00018 -0.00039 -0.00057 2.14244 D24 -3.06854 -0.00001 0.00012 -0.00106 -0.00094 -3.06948 D25 0.07872 -0.00001 -0.00019 -0.00063 -0.00083 0.07790 D26 -0.00503 -0.00003 0.00006 -0.00100 -0.00095 -0.00598 D27 3.13925 0.00000 0.00026 -0.00056 -0.00030 3.13896 D28 -3.14073 -0.00003 -0.00026 -0.00056 -0.00083 -3.14155 D29 0.00356 0.00000 -0.00006 -0.00012 -0.00018 0.00338 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003844 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-1.408896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006316 0.125341 0.147483 2 1 0 -0.026373 0.542611 1.137443 3 1 0 0.978451 0.038158 -0.299409 4 6 0 -1.083398 -0.259200 -0.482907 5 1 0 -1.013057 -0.667430 -1.474967 6 6 0 -2.478930 -0.154272 0.080093 7 1 0 -2.915780 -1.146147 0.165263 8 1 0 -2.440933 0.272554 1.076194 9 6 0 -3.398449 0.717822 -0.817883 10 1 0 -4.338855 0.875633 -0.296672 11 1 0 -2.935120 1.685757 -0.968462 12 6 0 -3.676030 0.058210 -2.146709 13 1 0 -4.200854 -0.881063 -2.093725 14 6 0 -3.322358 0.541927 -3.318926 15 1 0 -2.797971 1.475193 -3.411119 16 1 0 -3.544635 0.027322 -4.234387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074804 0.000000 3 H 1.073480 1.824469 0.000000 4 C 1.316336 2.094215 2.091247 0.000000 5 H 2.073633 3.043425 2.417829 1.075074 0.000000 6 C 2.501834 2.760194 3.483466 1.508472 2.197800 7 H 3.186792 3.485070 4.096771 2.136451 2.557318 8 H 2.621680 2.430388 3.693157 2.134586 3.070964 9 C 3.588230 3.901910 4.459597 2.535003 2.835626 10 H 4.431786 4.556874 5.382854 3.452612 3.851020 11 H 3.511735 3.768612 4.298634 2.729011 3.080319 12 C 4.339067 4.933589 5.007706 3.096891 2.840636 13 H 4.871976 5.467503 5.557853 3.563703 3.254312 14 C 4.823858 5.542810 5.279036 3.701047 3.193054 15 H 4.727555 5.407484 5.099919 3.810815 3.394913 16 H 5.640891 6.442069 5.995204 4.495930 3.808669 6 7 8 9 10 6 C 0.000000 7 H 1.087156 0.000000 8 H 1.084362 1.751567 0.000000 9 C 1.553198 2.161926 2.168555 0.000000 10 H 2.159161 2.515178 2.418797 1.086706 0.000000 11 H 2.166399 3.050473 2.534163 1.083626 1.754444 12 C 2.537094 2.715450 3.458109 1.509277 2.128416 13 H 2.866833 2.612415 3.804805 2.197284 2.516828 14 C 3.570629 3.892874 4.490718 2.508374 3.206032 15 H 3.865942 4.435742 4.659378 2.767500 3.526128 16 H 4.447858 4.596673 5.429602 3.488647 4.105608 11 12 13 14 15 11 H 0.000000 12 C 2.141524 0.000000 13 H 3.075201 1.077255 0.000000 14 C 2.642533 1.316495 2.073106 0.000000 15 H 2.455549 2.092263 3.042293 1.074461 0.000000 16 H 3.713245 2.092037 2.416241 1.073450 1.825269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.538282 -0.683374 0.181309 2 1 0 -3.143179 0.061644 0.665305 3 1 0 -2.955316 -1.670955 0.125400 4 6 0 -1.352739 -0.402332 -0.316932 5 1 0 -0.773077 -1.174548 -0.789646 6 6 0 -0.702958 0.957925 -0.262419 7 1 0 -0.536386 1.325725 -1.271817 8 1 0 -1.362756 1.659347 0.236094 9 6 0 0.659589 0.916188 0.481992 10 1 0 1.009999 1.936140 0.615563 11 1 0 0.515557 0.482612 1.464596 12 6 0 1.696969 0.135388 -0.287496 13 1 0 1.954641 0.538883 -1.252522 14 6 0 2.276860 -0.969174 0.133014 15 1 0 2.045422 -1.401092 1.089230 16 1 0 3.008453 -1.485480 -0.459013 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0107399 1.9294314 1.6591956 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 217.6571294345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661199 A.U. after 8 cycles Convg = 0.6342D-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 -0.000031293 0.000008452 -0.000036938 2 1 0.000004309 -0.000009495 0.000004083 3 1 0.000003763 -0.000001183 0.000003529 4 6 0.000025654 0.000002824 0.000047275 5 1 -0.000007875 -0.000001596 -0.000002869 6 6 0.000028664 0.000004543 -0.000008735 7 1 -0.000005676 -0.000007712 -0.000001523 8 1 0.000003014 -0.000003581 0.000000304 9 6 -0.000042018 -0.000005906 -0.000015467 10 1 -0.000004689 0.000005445 0.000003629 11 1 0.000001428 -0.000000257 -0.000001868 12 6 0.000038372 0.000019931 -0.000016862 13 1 -0.000003577 0.000002161 0.000004288 14 6 -0.000018290 -0.000015995 0.000025512 15 1 0.000008364 -0.000001616 -0.000002443 16 1 -0.000000150 0.000003985 -0.000001915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047275 RMS 0.000015953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033919 RMS 0.000008689 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= 7.16D-01 RLast= 4.97D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00240 0.00367 0.01326 0.01733 Eigenvalues --- 0.02673 0.02708 0.02989 0.03801 0.04428 Eigenvalues --- 0.05003 0.05351 0.05377 0.08721 0.09009 Eigenvalues --- 0.12761 0.12816 0.14187 0.15938 0.15973 Eigenvalues --- 0.16000 0.16009 0.16074 0.20224 0.21461 Eigenvalues --- 0.22059 0.24186 0.27109 0.28715 0.36130 Eigenvalues --- 0.36580 0.37178 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37279 0.37515 0.44998 Eigenvalues --- 0.54031 0.608071000.000001000.000001000.00000 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=-2.29819035D-08. Quartic linear search produced a step of -0.22096. Iteration 1 RMS(Cart)= 0.00046107 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R3 2.48751 -0.00003 -0.00004 -0.00002 -0.00006 2.48745 R4 2.03160 0.00000 -0.00001 0.00001 0.00000 2.03160 R5 2.85060 -0.00001 0.00001 -0.00008 -0.00007 2.85053 R6 2.05443 0.00001 0.00001 0.00001 0.00003 2.05445 R7 2.04915 0.00000 0.00000 0.00000 0.00001 2.04916 R8 2.93512 0.00002 0.00000 0.00011 0.00011 2.93523 R9 2.05358 0.00001 0.00002 -0.00001 0.00002 2.05359 R10 2.04776 0.00000 0.00000 0.00001 0.00001 2.04777 R11 2.85212 -0.00002 0.00000 -0.00006 -0.00006 2.85206 R12 2.03572 0.00000 0.00000 0.00001 0.00001 2.03572 R13 2.48781 -0.00003 -0.00003 -0.00003 -0.00006 2.48776 R14 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02920 0.00000 -0.00001 -0.00004 -0.00005 2.02915 A2 2.12861 0.00000 0.00000 0.00002 0.00002 2.12863 A3 2.12538 0.00000 0.00001 0.00002 0.00003 2.12541 A4 2.09287 0.00000 -0.00001 0.00001 0.00000 2.09287 A5 2.17341 0.00002 0.00004 0.00004 0.00009 2.17350 A6 2.01678 -0.00002 -0.00003 -0.00006 -0.00009 2.01670 A7 1.91508 0.00000 -0.00001 0.00000 -0.00001 1.91507 A8 1.91538 0.00000 -0.00004 0.00003 0.00000 1.91538 A9 1.95085 -0.00001 0.00007 -0.00005 0.00002 1.95087 A10 1.87679 0.00000 -0.00001 0.00001 0.00000 1.87679 A11 1.89618 0.00000 -0.00002 -0.00001 -0.00003 1.89615 A12 1.90797 0.00001 0.00000 0.00002 0.00002 1.90799 A13 1.89290 0.00001 0.00004 -0.00002 0.00002 1.89292 A14 1.90577 0.00000 -0.00002 -0.00003 -0.00005 1.90573 A15 1.95251 -0.00002 0.00007 -0.00008 -0.00001 1.95251 A16 1.88277 0.00000 0.00000 0.00000 -0.00001 1.88277 A17 1.90349 0.00001 -0.00002 0.00006 0.00004 1.90353 A18 1.92482 0.00000 -0.00007 0.00007 -0.00001 1.92481 A19 2.01236 -0.00001 -0.00005 -0.00001 -0.00006 2.01230 A20 2.18213 0.00001 0.00005 0.00002 0.00007 2.18220 A21 2.08868 0.00000 0.00000 -0.00001 -0.00001 2.08866 A22 2.12546 0.00000 0.00001 0.00001 0.00002 2.12548 A23 2.12655 0.00000 0.00000 0.00002 0.00003 2.12658 A24 2.03117 0.00000 -0.00001 -0.00003 -0.00004 2.03112 D1 3.13579 0.00001 0.00003 0.00007 0.00010 3.13589 D2 0.01103 0.00001 0.00018 0.00015 0.00033 0.01136 D3 -0.00707 0.00000 -0.00005 -0.00010 -0.00015 -0.00722 D4 -3.13183 0.00000 0.00010 -0.00002 0.00008 -3.13175 D5 -2.06867 0.00000 -0.00038 -0.00014 -0.00051 -2.06919 D6 -0.01007 0.00000 -0.00042 -0.00010 -0.00052 -0.01059 D7 2.10977 0.00000 -0.00039 -0.00009 -0.00048 2.10929 D8 1.08909 0.00000 -0.00023 -0.00006 -0.00029 1.08880 D9 -3.13549 0.00000 -0.00027 -0.00003 -0.00030 -3.13579 D10 -1.01565 0.00000 -0.00025 -0.00001 -0.00026 -1.01591 D11 -3.00151 0.00000 -0.00012 -0.00005 -0.00016 -3.00167 D12 -0.95407 0.00000 -0.00010 -0.00008 -0.00018 -0.95426 D13 1.18155 -0.00001 -0.00016 -0.00006 -0.00023 1.18133 D14 1.16596 0.00000 -0.00014 -0.00001 -0.00014 1.16581 D15 -3.06980 0.00000 -0.00013 -0.00004 -0.00016 -3.06996 D16 -0.93417 0.00000 -0.00018 -0.00002 -0.00021 -0.93438 D17 -0.87739 0.00000 -0.00011 -0.00002 -0.00014 -0.87753 D18 1.17004 0.00000 -0.00010 -0.00005 -0.00016 1.16988 D19 -2.97752 -0.00001 -0.00016 -0.00004 -0.00020 -2.97772 D20 1.08900 0.00001 0.00024 0.00054 0.00078 1.08978 D21 -2.04681 0.00001 0.00021 0.00043 0.00065 -2.04617 D22 -1.00493 0.00000 0.00015 0.00058 0.00073 -1.00421 D23 2.14244 0.00000 0.00013 0.00047 0.00059 2.14303 D24 -3.06948 0.00000 0.00021 0.00050 0.00071 -3.06877 D25 0.07790 0.00000 0.00018 0.00039 0.00058 0.07847 D26 -0.00598 0.00001 0.00021 -0.00011 0.00010 -0.00587 D27 3.13896 0.00000 0.00007 0.00001 0.00007 3.13903 D28 -3.14155 0.00001 0.00018 -0.00022 -0.00004 -3.14159 D29 0.00338 0.00000 0.00004 -0.00011 -0.00007 0.00331 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-2.032587D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006215 0.125626 0.147080 2 1 0 -0.026294 0.543042 1.136987 3 1 0 0.978286 0.038463 -0.299961 4 6 0 -1.083538 -0.259323 -0.482928 5 1 0 -1.013346 -0.667770 -1.474910 6 6 0 -2.478995 -0.154396 0.080164 7 1 0 -2.915860 -1.146282 0.165307 8 1 0 -2.440914 0.272369 1.076292 9 6 0 -3.398633 0.717757 -0.817736 10 1 0 -4.339069 0.875426 -0.296518 11 1 0 -2.935365 1.685754 -0.968149 12 6 0 -3.676069 0.058331 -2.146649 13 1 0 -4.201432 -0.880652 -2.093812 14 6 0 -3.321860 0.541853 -3.318749 15 1 0 -2.796955 1.474844 -3.410830 16 1 0 -3.544145 0.027374 -4.234280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073483 1.824445 0.000000 4 C 1.316304 2.094201 2.091237 0.000000 5 H 2.073604 3.043409 2.417823 1.075074 0.000000 6 C 2.501831 2.760260 3.483458 1.508437 2.197711 7 H 3.186942 3.485336 4.096885 2.136424 2.557116 8 H 2.621718 2.430501 3.693198 2.134557 3.070902 9 C 3.588102 3.901812 4.459479 2.535044 2.835693 10 H 4.431757 4.556911 5.382823 3.452664 3.851038 11 H 3.511499 3.768299 4.298454 2.729108 3.080591 12 C 4.338771 4.933362 5.007361 3.096787 2.840519 13 H 4.872215 5.467791 5.558071 3.564023 3.254573 14 C 4.822997 5.542052 5.278043 3.700521 3.192517 15 H 4.726190 5.406242 5.098347 3.809954 3.394089 16 H 5.640127 6.441405 5.994279 4.495490 3.808188 6 7 8 9 10 6 C 0.000000 7 H 1.087169 0.000000 8 H 1.084366 1.751581 0.000000 9 C 1.553258 2.161963 2.168626 0.000000 10 H 2.159236 2.515176 2.418942 1.086714 0.000000 11 H 2.166423 3.050497 2.534143 1.083633 1.754453 12 C 2.537111 2.715539 3.458145 1.509245 2.128426 13 H 2.867125 2.612829 3.805055 2.197218 2.516550 14 C 3.570405 3.892722 4.490554 2.508366 3.206223 15 H 3.865561 4.435448 4.659075 2.767550 3.526522 16 H 4.447697 4.596584 5.429486 3.488635 4.105736 11 12 13 14 15 11 H 0.000000 12 C 2.141497 0.000000 13 H 3.075140 1.077259 0.000000 14 C 2.642576 1.316464 2.073074 0.000000 15 H 2.455674 2.092249 3.042278 1.074466 0.000000 16 H 3.713281 2.092025 2.416224 1.073451 1.825249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.537944 -0.683516 0.181400 2 1 0 -3.142906 0.061315 0.665608 3 1 0 -2.954871 -1.671139 0.125377 4 6 0 -1.352642 -0.402163 -0.317154 5 1 0 -0.772964 -1.174193 -0.790152 6 6 0 -0.702919 0.958077 -0.262465 7 1 0 -0.536272 1.325968 -1.271832 8 1 0 -1.362788 1.659437 0.236049 9 6 0 0.659643 0.916337 0.482043 10 1 0 1.010096 1.936285 0.615593 11 1 0 0.515498 0.482824 1.464666 12 6 0 1.696983 0.135408 -0.287306 13 1 0 1.955226 0.539251 -1.252039 14 6 0 2.276322 -0.969501 0.132953 15 1 0 2.044353 -1.401778 1.088884 16 1 0 3.007977 -1.485822 -0.458985 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087125 1.9298800 1.6594234 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 217.6610113288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 4495564. SCF Done: E(RHF) = -231.692661221 A.U. after 8 cycles Convg = 0.2315D-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 0.000006958 0.000000924 0.000001755 2 1 -0.000000113 -0.000000403 0.000000325 3 1 -0.000000347 -0.000000330 -0.000000264 4 6 -0.000002025 0.000008994 -0.000006693 5 1 -0.000000772 -0.000003611 -0.000002583 6 6 -0.000001881 -0.000003542 0.000004621 7 1 -0.000002687 0.000000741 -0.000000831 8 1 -0.000003520 -0.000000979 -0.000003275 9 6 -0.000006026 0.000006449 0.000005840 10 1 0.000003066 0.000000507 -0.000000154 11 1 0.000001022 -0.000003613 -0.000000159 12 6 -0.000002482 -0.000009946 0.000010281 13 1 0.000002835 -0.000000747 0.000000694 14 6 0.000001508 0.000007118 -0.000010622 15 1 0.000004692 -0.000001727 0.000000592 16 1 -0.000000229 0.000000167 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010622 RMS 0.000004133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014381 RMS 0.000004000 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.08D+00 RLast= 2.07D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00205 0.00238 0.00330 0.01425 0.01748 Eigenvalues --- 0.02675 0.02682 0.02983 0.03907 0.04452 Eigenvalues --- 0.04764 0.05326 0.05376 0.08547 0.09122 Eigenvalues --- 0.12775 0.12801 0.14462 0.15949 0.15987 Eigenvalues --- 0.16001 0.16017 0.16066 0.20139 0.21455 Eigenvalues --- 0.21845 0.22591 0.27889 0.28765 0.36210 Eigenvalues --- 0.36591 0.37152 0.37222 0.37230 0.37230 Eigenvalues --- 0.37233 0.37234 0.37249 0.37557 0.43226 Eigenvalues --- 0.54038 0.642361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.09265. Iteration 1 RMS(Cart)= 0.00024617 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48745 0.00001 -0.00001 0.00001 0.00000 2.48746 R4 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85053 0.00001 -0.00001 0.00002 0.00001 2.85055 R6 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R7 2.04916 0.00000 0.00000 -0.00001 -0.00001 2.04915 R8 2.93523 -0.00001 0.00001 0.00002 0.00003 2.93526 R9 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R10 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R11 2.85206 0.00000 -0.00001 0.00000 0.00000 2.85206 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48776 0.00001 -0.00001 0.00002 0.00001 2.48777 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02915 0.00000 0.00000 0.00001 0.00000 2.02915 A2 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A3 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A4 2.09287 0.00000 0.00000 -0.00001 -0.00001 2.09287 A5 2.17350 0.00000 0.00001 0.00001 0.00002 2.17352 A6 2.01670 0.00000 -0.00001 0.00000 -0.00001 2.01668 A7 1.91507 0.00001 0.00000 0.00004 0.00003 1.91510 A8 1.91538 0.00001 0.00000 0.00003 0.00003 1.91541 A9 1.95087 -0.00001 0.00000 -0.00003 -0.00003 1.95084 A10 1.87679 0.00000 0.00000 0.00001 0.00001 1.87680 A11 1.89615 0.00000 0.00000 -0.00002 -0.00002 1.89613 A12 1.90799 0.00000 0.00000 -0.00002 -0.00002 1.90798 A13 1.89292 0.00001 0.00000 0.00001 0.00001 1.89293 A14 1.90573 0.00000 0.00000 -0.00003 -0.00003 1.90569 A15 1.95251 -0.00001 0.00000 -0.00004 -0.00004 1.95246 A16 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A17 1.90353 0.00001 0.00000 0.00004 0.00005 1.90358 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 2.01230 0.00000 -0.00001 0.00001 0.00000 2.01231 A20 2.18220 0.00000 0.00001 -0.00001 0.00000 2.18220 A21 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A22 2.12548 0.00000 0.00000 0.00000 0.00000 2.12548 A23 2.12658 0.00000 0.00000 0.00000 0.00000 2.12658 A24 2.03112 0.00000 0.00000 0.00001 0.00000 2.03112 D1 3.13589 0.00000 0.00001 0.00008 0.00009 3.13598 D2 0.01136 0.00000 0.00003 -0.00004 -0.00001 0.01135 D3 -0.00722 0.00000 -0.00001 0.00007 0.00005 -0.00717 D4 -3.13175 0.00000 0.00001 -0.00005 -0.00005 -3.13180 D5 -2.06919 0.00000 -0.00005 -0.00009 -0.00014 -2.06932 D6 -0.01059 0.00000 -0.00005 -0.00004 -0.00008 -0.01067 D7 2.10929 0.00000 -0.00004 -0.00007 -0.00011 2.10918 D8 1.08880 0.00000 -0.00003 -0.00020 -0.00023 1.08857 D9 -3.13579 0.00000 -0.00003 -0.00015 -0.00018 -3.13597 D10 -1.01591 0.00000 -0.00002 -0.00018 -0.00021 -1.01612 D11 -3.00167 0.00000 -0.00001 0.00011 0.00010 -3.00157 D12 -0.95426 0.00000 -0.00002 0.00013 0.00011 -0.95415 D13 1.18133 0.00000 -0.00002 0.00008 0.00006 1.18139 D14 1.16581 0.00000 -0.00001 0.00010 0.00009 1.16590 D15 -3.06996 0.00000 -0.00002 0.00012 0.00010 -3.06986 D16 -0.93438 0.00000 -0.00002 0.00007 0.00005 -0.93433 D17 -0.87753 0.00000 -0.00001 0.00011 0.00010 -0.87743 D18 1.16988 0.00000 -0.00001 0.00012 0.00011 1.16999 D19 -2.97772 0.00000 -0.00002 0.00008 0.00006 -2.97766 D20 1.08978 0.00000 0.00007 0.00025 0.00032 1.09010 D21 -2.04617 0.00000 0.00006 0.00035 0.00041 -2.04576 D22 -1.00421 0.00000 0.00007 0.00023 0.00030 -1.00391 D23 2.14303 0.00000 0.00006 0.00034 0.00039 2.14342 D24 -3.06877 0.00000 0.00007 0.00018 0.00025 -3.06852 D25 0.07847 0.00000 0.00005 0.00029 0.00034 0.07881 D26 -0.00587 0.00000 0.00001 0.00005 0.00006 -0.00581 D27 3.13903 0.00000 0.00001 -0.00008 -0.00007 3.13896 D28 -3.14159 0.00001 0.00000 0.00016 0.00015 -3.14144 D29 0.00331 0.00000 -0.00001 0.00003 0.00002 0.00333 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-3.589941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -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(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9614 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7771 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9128 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5324 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5482 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7254 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7433 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7767 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5319 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6414 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.32 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4562 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.19 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8704 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8747 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0645 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2837 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2965 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.031 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6717 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.781 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8441 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3747 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6732 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6507 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4135 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.436 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.5556 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6065 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8534 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3835 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.6674 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2075 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9829 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6748 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.685 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7962 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8958 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.536 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2787 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0294 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6108 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4397 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2368 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5369 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.7867 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8274 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.4962 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3366 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8531 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9999 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006215 0.125626 0.147080 2 1 0 -0.026294 0.543042 1.136987 3 1 0 0.978286 0.038463 -0.299961 4 6 0 -1.083538 -0.259323 -0.482928 5 1 0 -1.013346 -0.667770 -1.474910 6 6 0 -2.478995 -0.154396 0.080164 7 1 0 -2.915860 -1.146282 0.165307 8 1 0 -2.440914 0.272369 1.076292 9 6 0 -3.398633 0.717757 -0.817736 10 1 0 -4.339069 0.875426 -0.296518 11 1 0 -2.935365 1.685754 -0.968149 12 6 0 -3.676069 0.058331 -2.146649 13 1 0 -4.201432 -0.880652 -2.093812 14 6 0 -3.321860 0.541853 -3.318749 15 1 0 -2.796955 1.474844 -3.410830 16 1 0 -3.544145 0.027374 -4.234280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073483 1.824445 0.000000 4 C 1.316304 2.094201 2.091237 0.000000 5 H 2.073604 3.043409 2.417823 1.075074 0.000000 6 C 2.501831 2.760260 3.483458 1.508437 2.197711 7 H 3.186942 3.485336 4.096885 2.136424 2.557116 8 H 2.621718 2.430501 3.693198 2.134557 3.070902 9 C 3.588102 3.901812 4.459479 2.535044 2.835693 10 H 4.431757 4.556911 5.382823 3.452664 3.851038 11 H 3.511499 3.768299 4.298454 2.729108 3.080591 12 C 4.338771 4.933362 5.007361 3.096787 2.840519 13 H 4.872215 5.467791 5.558071 3.564023 3.254573 14 C 4.822997 5.542052 5.278043 3.700521 3.192517 15 H 4.726190 5.406242 5.098347 3.809954 3.394089 16 H 5.640127 6.441405 5.994279 4.495490 3.808188 6 7 8 9 10 6 C 0.000000 7 H 1.087169 0.000000 8 H 1.084366 1.751581 0.000000 9 C 1.553258 2.161963 2.168626 0.000000 10 H 2.159236 2.515176 2.418942 1.086714 0.000000 11 H 2.166423 3.050497 2.534143 1.083633 1.754453 12 C 2.537111 2.715539 3.458145 1.509245 2.128426 13 H 2.867125 2.612829 3.805055 2.197218 2.516550 14 C 3.570405 3.892722 4.490554 2.508366 3.206223 15 H 3.865561 4.435448 4.659075 2.767550 3.526522 16 H 4.447697 4.596584 5.429486 3.488635 4.105736 11 12 13 14 15 11 H 0.000000 12 C 2.141497 0.000000 13 H 3.075140 1.077259 0.000000 14 C 2.642576 1.316464 2.073074 0.000000 15 H 2.455674 2.092249 3.042278 1.074466 0.000000 16 H 3.713281 2.092025 2.416224 1.073451 1.825249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -2.537944 -0.683516 0.181400 2 1 0 -3.142906 0.061315 0.665608 3 1 0 -2.954871 -1.671139 0.125377 4 6 0 -1.352642 -0.402163 -0.317154 5 1 0 -0.772964 -1.174193 -0.790152 6 6 0 -0.702919 0.958077 -0.262465 7 1 0 -0.536272 1.325968 -1.271832 8 1 0 -1.362788 1.659437 0.236049 9 6 0 0.659643 0.916337 0.482043 10 1 0 1.010096 1.936285 0.615593 11 1 0 0.515498 0.482824 1.464666 12 6 0 1.696983 0.135408 -0.287306 13 1 0 1.955226 0.539251 -1.252039 14 6 0 2.276322 -0.969501 0.132953 15 1 0 2.044353 -1.401778 1.088884 16 1 0 3.007977 -1.485822 -0.458985 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087125 1.9298800 1.6594234 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86674 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01302 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10366 1.11574 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53739 1.59660 1.63878 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77059 2.01324 2.08156 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195732 0.399798 0.396778 0.544571 -0.038969 -0.080366 2 H 0.399798 0.472546 -0.021972 -0.054820 0.002189 -0.001840 3 H 0.396778 -0.021972 0.467843 -0.051773 -0.001941 0.002671 4 C 0.544571 -0.054820 -0.051773 5.290707 0.394989 0.265649 5 H -0.038969 0.002189 -0.001941 0.394989 0.441879 -0.039529 6 C -0.080366 -0.001840 0.002671 0.265649 -0.039529 5.462598 7 H 0.000664 0.000083 -0.000066 -0.048375 -0.000048 0.383743 8 H 0.001973 0.002397 0.000058 -0.050614 0.002173 0.393968 9 C 0.000541 0.000012 -0.000070 -0.090453 -0.001728 0.248870 10 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044840 11 H 0.000862 0.000046 -0.000011 -0.000313 0.000339 -0.041339 12 C 0.000198 -0.000001 0.000001 -0.000165 0.004259 -0.091459 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000037 14 C 0.000054 0.000000 0.000000 0.000110 0.001672 0.000616 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000664 0.001973 0.000541 -0.000026 0.000862 0.000198 2 H 0.000083 0.002397 0.000012 -0.000001 0.000046 -0.000001 3 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 4 C -0.048375 -0.050614 -0.090453 0.004085 -0.000313 -0.000165 5 H -0.000048 0.002173 -0.001728 0.000020 0.000339 0.004259 6 C 0.383743 0.393968 0.248870 -0.044840 -0.041339 -0.091459 7 H 0.514266 -0.023284 -0.048717 -0.000458 0.003157 -0.001453 8 H -0.023284 0.491672 -0.037508 -0.002192 -0.000745 0.003525 9 C -0.048717 -0.037508 5.455929 0.386848 0.388729 0.270156 10 H -0.000458 -0.002192 0.386848 0.503838 -0.021921 -0.048701 11 H 0.003157 -0.000745 0.388729 -0.021921 0.489419 -0.048854 12 C -0.001453 0.003525 0.270156 -0.048701 -0.048854 5.288873 13 H 0.001979 -0.000037 -0.040633 -0.000653 0.002209 0.397755 14 C 0.000180 -0.000048 -0.078894 0.001058 0.001850 0.541987 15 H 0.000006 0.000000 -0.001786 0.000055 0.002247 -0.054379 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051579 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000066 0.000002 5 H 0.000078 0.001672 0.000050 0.000035 6 C 0.000037 0.000616 0.000001 -0.000071 7 H 0.001979 0.000180 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040633 -0.078894 -0.001786 0.002579 10 H -0.000653 0.001058 0.000055 -0.000063 11 H 0.002209 0.001850 0.002247 0.000054 12 C 0.397755 0.541987 -0.054379 -0.051579 13 H 0.460410 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195639 0.399409 0.395995 15 H 0.002299 0.399409 0.464957 -0.021370 16 H -0.002096 0.395995 -0.021370 0.466345 Mulliken atomic charges: 1 1 C -0.421814 2 H 0.201565 3 H 0.208481 4 C -0.203819 5 H 0.234532 6 C -0.458710 7 H 0.218322 8 H 0.218664 9 C -0.453876 10 H 0.222950 11 H 0.224269 12 C -0.210161 13 H 0.219556 14 C -0.418568 15 H 0.208442 16 H 0.210168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011769 2 H 0.000000 3 H 0.000000 4 C 0.030713 5 H 0.000000 6 C -0.021724 7 H 0.000000 8 H 0.000000 9 C -0.006657 10 H 0.000000 11 H 0.000000 12 C 0.009394 13 H 0.000000 14 C 0.000042 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.4392 ZZ= -39.2177 XY= -0.8907 XZ= -2.1000 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4627 ZZ= -0.3158 XY= -0.8907 XZ= -2.1000 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7489 YYY= -0.4715 ZZZ= -0.0852 XYY= -0.1327 XXY= -4.9304 XXZ= 1.0569 XZZ= 4.0084 YZZ= 0.8148 YYZ= 0.1321 XYZ= -1.8102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9512 YYYY= -212.8653 ZZZZ= -90.0048 XXXY= -11.2344 XXXZ= -30.2799 YYYX= 2.8102 YYYZ= 1.4242 ZZZX= -2.5766 ZZZY= -2.9706 XXYY= -148.5448 XXZZ= -145.8893 YYZZ= -50.9547 XXYZ= 1.2984 YYXZ= 0.0230 ZZXY= -3.3568 N-N= 2.176610113288D+02 E-N=-9.735387722743D+02 KE= 2.312810484854D+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 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07480614 B2=1.07348307 B3=1.31630384 B4=1.07507398 B5=1.50843719 B6=1.08716937 B7=1.08436637 B8=1.55325772 B9=1.08671417 B10=1.08363301 B11=1.50924505 B12=1.07725913 B13=1.31646378 B14=1.07446593 B15=1.07345097 A1=116.26145049 A2=121.77709835 A3=119.91281615 A4=124.53240249 A5=109.72535185 A6=109.74328713 A7=111.77672609 A8=108.45623245 A9=109.1900076 A10=111.8703679 A11=115.29652158 A12=125.03103512 A13=121.7809504 A14=121.84411325 D1=-179.91798307 D2=-0.41348362 D3=-179.43596929 D4=-118.55560702 D5=-0.60652089 D6=120.8533738 D7=-171.98285712 D8=-54.67479982 D9=67.68500535 D10=62.43966872 D11=-117.23676264 D12=-0.33655705 D13=179.85313296 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||gauche3||0,1|C,2.3312662617,-0.0570186975,1.226053 8204|H,2.2987572916,0.3603974396,2.2159604701|H,3.303337546,-0.1441813 927,0.7790124478|C,1.2415138894,-0.4419675001,0.5960459017|H,1.3117053 629,-0.8504144173,-0.3959361241|C,-0.1539435372,-0.3370409326,1.159137 1507|H,-0.5908082518,-1.3289265218,1.2442808295|H,-0.1158623675,0.0897 242785,2.1552655115|C,-1.0735815446,0.5351120765,0.2612370416|H,-2.014 0173911,0.6927815715,0.7824552667|H,-0.6103135723,1.5031097192,0.11082 47892|C,-1.3510170358,-0.12431387,-1.0676751463|H,-1.8763798169,-1.063 2971093,-1.0148390743|C,-0.9968084011,0.3592085076,-2.2397754962|H,-0. 4719028846,1.2921995224,-2.331856992|H,-1.2190937098,-0.1552705937,-3. 1553067559||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6926612|RMSD=2. 315e-009|RMSF=4.133e-006|Dipole=-0.1263256,-0.0152135,0.0420525|PG=C01 [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 19:39:50 2012.