Entering Link 1 = C:\G03W\l1.exe PID= 2472. 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=gauche5.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; ------- gauche5 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 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 120.08684 A12 120.06724 A13 120. A14 120. D1 180. D2 0. D3 180. D4 -30. D5 -150. D6 90. D7 180. D8 -60. D9 60. D10 177.79508 D11 2.20492 D12 177.80364 D13 -2.19636 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) 120.0868 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0672 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 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) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 177.7951 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 2.2049 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.7951 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -117.7951 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -62.2049 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.2049 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 177.8036 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -2.1964 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 2.1964 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -177.8036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -0.299986 0.504403 -2.574267 8 1 0 -2.047289 0.504403 -2.574267 9 6 0 -1.173638 -1.451926 -2.730933 10 1 0 -1.173638 -1.451926 -3.800933 11 1 0 -0.299986 -1.956329 -2.374267 12 6 0 -2.431042 -2.177889 -2.217600 13 1 0 -2.619757 -3.191428 -2.504002 14 6 0 -3.346306 -1.508291 -1.475644 15 1 0 -4.236543 -2.004082 -1.149195 16 1 0 -3.178716 -0.483819 -1.216281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691218 2.432624 2.148263 3.067328 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 3.308098 4.234691 3.367701 2.514809 3.109057 10 H 4.234691 5.216465 4.145553 3.444314 4.043534 11 H 3.091012 3.972428 2.952076 2.732978 3.471114 12 C 3.946000 4.632654 4.341477 2.948875 3.026256 13 H 4.828909 5.460936 5.161314 3.951230 4.003908 14 C 3.956037 4.466879 4.627946 2.762663 2.367386 15 H 4.825484 5.185506 5.572443 3.690547 3.097286 16 H 3.437682 3.945301 4.189539 2.131806 1.596836 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 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.515465 4.364107 3.740564 2.273461 2.607519 14 C 2.746985 3.812869 2.635404 2.509864 3.182866 15 H 3.813034 4.880554 3.621624 3.491155 4.088763 16 H 2.292828 3.332836 2.025052 2.692906 3.411452 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.631280 1.070000 0.000000 14 C 3.207542 1.355200 2.101985 0.000000 15 H 4.123052 2.105120 2.420597 1.070000 0.000000 16 H 3.434575 2.105120 3.049887 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 2.268632 -0.344863 -0.500669 2 1 0 2.790496 -1.198504 -0.879951 3 1 0 2.634620 0.639823 -0.704006 4 6 0 1.144130 -0.510837 0.237244 5 1 0 0.778142 -1.495523 0.440582 6 6 0 0.393036 0.717768 0.783126 7 1 0 1.088443 1.511641 0.959403 8 1 0 -0.093688 0.459720 1.700411 9 6 0 -0.658406 1.175184 -0.244901 10 1 0 -1.180270 2.028825 0.134381 11 1 0 -0.171681 1.433232 -1.162185 12 6 0 -1.659272 0.032600 -0.498607 13 1 0 -2.485835 0.180904 -1.161706 14 6 0 -1.547182 -1.132423 0.184564 15 1 0 -2.263797 -1.912458 0.033210 16 1 0 -0.742065 -1.272234 0.875318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9537863 2.5230333 2.1301427 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 225.1495975320 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) = -231.662049526 A.U. after 12 cycles Convg = 0.5743D-08 -V/T = 2.0020 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 -- -11.17736 -11.17368 -11.16690 -11.16546 -11.15658 Alpha occ. eigenvalues -- -11.15579 -1.10422 -1.02968 -0.96663 -0.87947 Alpha occ. eigenvalues -- -0.76090 -0.74662 -0.66993 -0.64024 -0.59262 Alpha occ. eigenvalues -- -0.58436 -0.54655 -0.53079 -0.50007 -0.47808 Alpha occ. eigenvalues -- -0.46500 -0.36059 -0.34040 Alpha virt. eigenvalues -- 0.18072 0.18587 0.28387 0.28712 0.31995 Alpha virt. eigenvalues -- 0.33745 0.34036 0.35684 0.36582 0.37792 Alpha virt. eigenvalues -- 0.38699 0.41716 0.43862 0.48735 0.51496 Alpha virt. eigenvalues -- 0.57600 0.61659 0.89848 0.93239 0.95008 Alpha virt. eigenvalues -- 0.96601 0.99337 1.01123 1.03135 1.05719 Alpha virt. eigenvalues -- 1.07641 1.09143 1.10453 1.11943 1.13905 Alpha virt. eigenvalues -- 1.20117 1.21884 1.27761 1.33275 1.34189 Alpha virt. eigenvalues -- 1.35741 1.38994 1.40911 1.42571 1.44885 Alpha virt. eigenvalues -- 1.45854 1.47804 1.62171 1.65763 1.70259 Alpha virt. eigenvalues -- 1.78098 1.78732 2.01081 2.08434 2.27486 Alpha virt. eigenvalues -- 2.62063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206792 0.396489 0.400792 0.535564 -0.037231 -0.085153 2 H 0.396489 0.463045 -0.019011 -0.051839 -0.001047 0.002471 3 H 0.400792 -0.019011 0.469139 -0.055597 0.001977 -0.001850 4 C 0.535564 -0.051839 -0.055597 5.344887 0.406418 0.275018 5 H -0.037231 -0.001047 0.001977 0.406418 0.443840 -0.033535 6 C -0.085153 0.002471 -0.001850 0.275018 -0.033535 5.473998 7 H -0.001410 0.000053 0.001349 -0.039890 0.001396 0.398550 8 H 0.002516 -0.000050 0.000051 -0.045486 -0.001964 0.387289 9 C 0.000192 -0.000054 0.000228 -0.104300 0.001549 0.250405 10 H -0.000029 0.000001 -0.000008 0.004588 -0.000032 -0.040966 11 H 0.003144 -0.000017 0.000423 -0.002106 0.000007 -0.041796 12 C -0.000207 -0.000005 -0.000011 0.002449 0.000622 -0.080827 13 H -0.000004 0.000000 0.000000 -0.000072 -0.000019 0.002032 14 C 0.000970 -0.000001 -0.000030 -0.028368 -0.012735 -0.017630 15 H -0.000009 0.000000 0.000000 0.000264 0.000354 0.000104 16 H 0.000845 -0.000029 -0.000008 -0.015546 -0.004402 -0.006979 7 8 9 10 11 12 1 C -0.001410 0.002516 0.000192 -0.000029 0.003144 -0.000207 2 H 0.000053 -0.000050 -0.000054 0.000001 -0.000017 -0.000005 3 H 0.001349 0.000051 0.000228 -0.000008 0.000423 -0.000011 4 C -0.039890 -0.045486 -0.104300 0.004588 -0.002106 0.002449 5 H 0.001396 -0.001964 0.001549 -0.000032 0.000007 0.000622 6 C 0.398550 0.387289 0.250405 -0.040966 -0.041796 -0.080827 7 H 0.467348 -0.020821 -0.040812 -0.001508 -0.000955 0.003429 8 H -0.020821 0.495849 -0.046364 -0.001614 0.003368 -0.000590 9 C -0.040812 -0.046364 5.448300 0.382398 0.378953 0.274730 10 H -0.001508 -0.001614 0.382398 0.503168 -0.024141 -0.045347 11 H -0.000955 0.003368 0.378953 -0.024141 0.496032 -0.045202 12 C 0.003429 -0.000590 0.274730 -0.045347 -0.045202 5.269834 13 H -0.000025 -0.000019 -0.030531 -0.000409 -0.000572 0.402247 14 C 0.000170 -0.000497 -0.080480 0.001325 0.001346 0.534994 15 H -0.000001 -0.000013 0.002675 -0.000057 -0.000049 -0.047803 16 H 0.000298 0.000858 -0.002533 -0.000084 0.000183 -0.055036 13 14 15 16 1 C -0.000004 0.000970 -0.000009 0.000845 2 H 0.000000 -0.000001 0.000000 -0.000029 3 H 0.000000 -0.000030 0.000000 -0.000008 4 C -0.000072 -0.028368 0.000264 -0.015546 5 H -0.000019 -0.012735 0.000354 -0.004402 6 C 0.002032 -0.017630 0.000104 -0.006979 7 H -0.000025 0.000170 -0.000001 0.000298 8 H -0.000019 -0.000497 -0.000013 0.000858 9 C -0.030531 -0.080480 0.002675 -0.002533 10 H -0.000409 0.001325 -0.000057 -0.000084 11 H -0.000572 0.001346 -0.000049 0.000183 12 C 0.402247 0.534994 -0.047803 -0.055036 13 H 0.444390 -0.040941 -0.001595 0.001878 14 C -0.040941 5.265337 0.395681 0.409599 15 H -0.001595 0.395681 0.457473 -0.019508 16 H 0.001878 0.409599 -0.019508 0.481609 Mulliken atomic charges: 1 1 C -0.423262 2 H 0.209994 3 H 0.202557 4 C -0.225985 5 H 0.234801 6 C -0.481130 7 H 0.232830 8 H 0.227490 9 C -0.434356 10 H 0.222715 11 H 0.231381 12 C -0.213276 13 H 0.223640 14 C -0.428739 15 H 0.212484 16 H 0.208857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010711 2 H 0.000000 3 H 0.000000 4 C 0.008816 5 H 0.000000 6 C -0.020811 7 H 0.000000 8 H 0.000000 9 C 0.019740 10 H 0.000000 11 H 0.000000 12 C 0.010364 13 H 0.000000 14 C -0.007398 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 653.3617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2595 Y= 0.3628 Z= 0.0432 Tot= 0.4481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5736 YY= -36.6765 ZZ= -40.2632 XY= 0.5160 XZ= 0.0972 YZ= -0.8500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7358 YY= 2.1612 ZZ= -1.4254 XY= 0.5160 XZ= 0.0972 YZ= -0.8500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5763 YYY= -1.2185 ZZZ= 1.0723 XYY= 0.4493 XXY= 0.0795 XXZ= -9.5471 XZZ= -1.2764 YZZ= 1.5998 YYZ= 1.0975 XYZ= 1.2081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.4195 YYYY= -220.3595 ZZZZ= -119.3611 XXXY= 5.8427 XXXZ= -0.6103 YYYX= 2.4233 YYYZ= -0.1082 ZZZX= 1.4497 ZZZY= -2.4053 XXYY= -118.4111 XXZZ= -114.0603 YYZZ= -58.1869 XXYZ= 3.7690 YYXZ= -2.7075 ZZXY= -1.0998 N-N= 2.251495975320D+02 E-N=-9.884488238300D+02 KE= 2.312093566483D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049518623 0.000281319 -0.022257998 2 1 0.005150982 -0.000730250 0.001961396 3 1 0.004758003 0.000057297 0.003089295 4 6 0.064023941 0.014055755 0.016235670 5 1 0.011626776 0.005541241 0.003664744 6 6 -0.000485229 -0.010940106 0.021983872 7 1 0.006593934 0.005873733 -0.002342032 8 1 -0.004709207 0.006407882 -0.007135533 9 6 -0.024630308 -0.003235965 0.012010363 10 1 0.001528880 -0.002881693 -0.011802789 11 1 0.009362946 -0.004447766 0.001958243 12 6 -0.025355943 0.039581701 0.017583505 13 1 0.004426585 -0.003676196 0.000233736 14 6 0.021563214 -0.033953962 -0.031807162 15 1 -0.003051567 0.002069572 0.002367700 16 1 -0.021284382 -0.014002561 -0.005743010 ------------------------------------------------------------------- Cartesian Forces: Max 0.064023941 RMS 0.017944628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108042191 RMS 0.024109350 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25948095D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.22495522 RMS(Int)= 0.00969517 Iteration 2 RMS(Cart)= 0.01487129 RMS(Int)= 0.00058965 Iteration 3 RMS(Cart)= 0.00013630 RMS(Int)= 0.00058481 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00196 0.00000 0.00172 0.00172 2.02373 R2 2.02201 0.00258 0.00000 0.00226 0.00226 2.02427 R3 2.56096 -0.04291 0.00000 -0.02819 -0.02819 2.53276 R4 2.02201 -0.00824 0.00000 -0.00723 -0.00723 2.01478 R5 2.91018 0.00269 0.00000 0.00286 0.00286 2.91304 R6 2.02201 0.00893 0.00000 0.00784 0.00784 2.02984 R7 2.02201 0.00924 0.00000 0.00811 0.00811 2.03012 R8 2.91018 0.02444 0.00000 0.02598 0.02598 2.93616 R9 2.02201 0.01180 0.00000 0.01035 0.01035 2.03236 R10 2.02201 0.01039 0.00000 0.00912 0.00912 2.03113 R11 2.91018 0.01827 0.00000 0.01942 0.01942 2.92960 R12 2.02201 0.00264 0.00000 0.00232 0.00232 2.02432 R13 2.56096 -0.04006 0.00000 -0.02632 -0.02632 2.53463 R14 2.02201 0.00230 0.00000 0.00202 0.00202 2.02403 R15 2.02201 -0.01813 0.00000 -0.01591 -0.01591 2.00610 A1 2.09440 -0.00688 0.00000 -0.01051 -0.01052 2.08388 A2 2.09440 0.00354 0.00000 0.00541 0.00541 2.09980 A3 2.09440 0.00334 0.00000 0.00511 0.00511 2.09950 A4 2.09440 -0.01018 0.00000 -0.01527 -0.01527 2.07912 A5 2.09440 0.00218 0.00000 0.00276 0.00276 2.09715 A6 2.09440 0.00799 0.00000 0.01251 0.01251 2.10690 A7 1.91063 -0.02729 0.00000 -0.04883 -0.04821 1.86243 A8 1.91063 0.00363 0.00000 0.02181 0.02085 1.93148 A9 1.91063 0.04150 0.00000 0.05469 0.05423 1.96487 A10 1.91063 0.00366 0.00000 -0.00274 -0.00269 1.90794 A11 1.91063 -0.01295 0.00000 -0.02343 -0.02278 1.88785 A12 1.91063 -0.00854 0.00000 -0.00150 -0.00293 1.90770 A13 1.91063 -0.01583 0.00000 -0.01255 -0.01168 1.89895 A14 1.91063 -0.04076 0.00000 -0.05327 -0.05432 1.85631 A15 1.91063 0.10804 0.00000 0.14128 0.14145 2.05208 A16 1.91063 0.01293 0.00000 0.00084 -0.00089 1.90975 A17 1.91063 -0.04649 0.00000 -0.06488 -0.06572 1.84492 A18 1.91063 -0.01789 0.00000 -0.01142 -0.01114 1.89949 A19 2.09591 -0.04379 0.00000 -0.05637 -0.05639 2.03952 A20 2.09557 0.08148 0.00000 0.10273 0.10271 2.19828 A21 2.08915 -0.03799 0.00000 -0.04758 -0.04761 2.04154 A22 2.09440 -0.00539 0.00000 -0.00823 -0.00834 2.08606 A23 2.09440 0.01831 0.00000 0.02799 0.02789 2.12228 A24 2.09440 -0.01292 0.00000 -0.01976 -0.01986 2.07454 D1 0.00000 0.00139 0.00000 0.00422 0.00420 0.00420 D2 3.14159 -0.00012 0.00000 -0.00056 -0.00054 3.14105 D3 3.14159 0.00081 0.00000 0.00254 0.00251 -3.13908 D4 0.00000 -0.00071 0.00000 -0.00225 -0.00223 -0.00223 D5 -0.52360 -0.00194 0.00000 -0.00182 -0.00164 -0.52524 D6 -2.61799 0.00807 0.00000 0.01809 0.01862 -2.59938 D7 1.57080 -0.00910 0.00000 -0.02692 -0.02759 1.54320 D8 2.61799 -0.00345 0.00000 -0.00661 -0.00645 2.61154 D9 0.52360 0.00656 0.00000 0.01330 0.01380 0.53740 D10 -1.57080 -0.01061 0.00000 -0.03171 -0.03241 -1.60320 D11 3.14159 0.02978 0.00000 0.08076 0.08115 -3.06044 D12 -1.04720 0.01097 0.00000 0.04149 0.04231 -1.00488 D13 1.04720 0.03026 0.00000 0.08139 0.08067 1.12787 D14 -1.04720 0.01384 0.00000 0.04010 0.04023 -1.00697 D15 1.04720 -0.00498 0.00000 0.00083 0.00139 1.04859 D16 3.14159 0.01431 0.00000 0.04074 0.03975 -3.10184 D17 1.04720 0.00516 0.00000 0.02148 0.02164 1.06884 D18 3.14159 -0.01366 0.00000 -0.01779 -0.01720 3.12440 D19 -1.04720 0.00564 0.00000 0.02211 0.02116 -1.02604 D20 3.10311 0.01253 0.00000 0.03400 0.03248 3.13559 D21 0.03848 0.01876 0.00000 0.05447 0.05293 0.09141 D22 1.00871 -0.00577 0.00000 0.00258 0.00387 1.01259 D23 -2.05591 0.00046 0.00000 0.02306 0.02433 -2.03159 D24 -1.08568 0.01782 0.00000 0.04827 0.04853 -1.03715 D25 2.13288 0.02404 0.00000 0.06875 0.06899 2.20186 D26 3.10326 -0.00328 0.00000 -0.01051 -0.01053 3.09273 D27 -0.03833 0.00613 0.00000 0.01642 0.01640 -0.02193 D28 0.03833 0.00321 0.00000 0.01030 0.01032 0.04866 D29 -3.10326 0.01262 0.00000 0.03724 0.03725 -3.06601 Item Value Threshold Converged? Maximum Force 0.108042 0.000450 NO RMS Force 0.024109 0.000300 NO Maximum Displacement 0.814394 0.001800 NO RMS Displacement 0.225979 0.001200 NO Predicted change in Energy=-4.865468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168236 0.078007 -0.004638 2 1 0 0.233596 0.151005 1.061781 3 1 0 1.063243 -0.052354 -0.578597 4 6 0 -1.022667 0.147167 -0.615637 5 1 0 -1.901314 0.279458 -0.026393 6 6 0 -1.112619 0.042396 -2.150955 7 1 0 -0.196950 0.445250 -2.542172 8 1 0 -1.940928 0.616952 -2.522295 9 6 0 -1.244731 -1.425788 -2.641995 10 1 0 -1.220261 -1.435226 -3.717155 11 1 0 -0.388036 -1.950872 -2.260404 12 6 0 -2.525936 -2.202907 -2.244547 13 1 0 -2.607663 -3.212244 -2.593953 14 6 0 -3.584477 -1.696434 -1.594947 15 1 0 -4.437632 -2.317391 -1.411298 16 1 0 -3.609675 -0.683902 -1.276984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070911 0.000000 3 H 1.071196 1.849462 0.000000 4 C 1.340281 2.095696 2.095757 0.000000 5 H 2.079446 2.399680 3.033748 1.066176 0.000000 6 C 2.499707 3.485077 2.686199 1.541515 2.278596 7 H 2.589848 3.641487 2.385650 2.117121 3.043270 8 H 3.328308 4.217969 3.640189 2.167775 2.518928 9 C 3.348661 4.288320 3.386839 2.574806 3.190664 10 H 4.242709 5.240998 4.120348 3.487466 4.126221 11 H 3.084521 3.980104 2.922167 2.740398 3.500741 12 C 4.180709 4.907925 4.503607 3.230482 3.387108 13 H 5.023536 5.722638 5.246152 4.208513 4.391272 14 C 4.445287 5.004889 5.033613 3.304661 3.032745 15 H 5.378721 5.833479 6.006947 4.285920 3.885163 16 H 4.058569 4.575765 4.766840 2.796546 2.326056 6 7 8 9 10 6 C 0.000000 7 H 1.074147 0.000000 8 H 1.074292 1.752522 0.000000 9 C 1.553750 2.146763 2.161435 0.000000 10 H 2.155907 2.442118 2.481629 1.075480 0.000000 11 H 2.123703 2.420187 3.012271 1.074826 1.755166 12 C 2.654734 3.539137 2.893265 1.550279 2.112509 13 H 3.608889 4.380808 3.887468 2.247513 2.518781 14 C 3.072906 4.118177 2.985461 2.577589 3.187712 15 H 4.143838 5.185985 4.009764 3.536126 4.055449 16 H 2.743469 3.810824 2.455145 2.829595 3.496888 11 12 13 14 15 11 H 0.000000 12 C 2.152763 0.000000 13 H 2.574695 1.071225 0.000000 14 C 3.274874 1.341270 2.061519 0.000000 15 H 4.153859 2.088538 2.355467 1.071069 0.000000 16 H 3.598789 2.101915 3.021746 1.061582 1.836256 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 2.394028 -0.389186 -0.523164 2 1 0 2.939872 -1.233236 -0.892599 3 1 0 2.717333 0.599313 -0.779686 4 6 0 1.315017 -0.567854 0.251540 5 1 0 1.011078 -1.559822 0.497207 6 6 0 0.532318 0.649631 0.781992 7 1 0 1.241422 1.449068 0.890921 8 1 0 0.093541 0.431089 1.737930 9 6 0 -0.578679 1.117768 -0.198147 10 1 0 -1.029023 2.013657 0.190735 11 1 0 -0.088013 1.339218 -1.128446 12 6 0 -1.752410 0.142487 -0.471177 13 1 0 -2.514758 0.479153 -1.144234 14 6 0 -1.954225 -1.036345 0.135973 15 1 0 -2.827408 -1.609500 -0.101161 16 1 0 -1.280331 -1.407955 0.867225 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3252883 2.1130556 1.8593053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9281547606 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) = -231.682208425 A.U. after 13 cycles Convg = 0.5320D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034227704 0.002451916 -0.012011182 2 1 0.004729187 -0.001055096 0.001153747 3 1 0.004271443 0.000544547 0.002766752 4 6 0.037467640 -0.003041401 -0.002558667 5 1 -0.006134209 -0.000346772 -0.001019231 6 6 -0.011412106 -0.010501059 0.020142318 7 1 0.003354664 0.002612422 -0.006476307 8 1 -0.003808271 0.005691093 -0.002505373 9 6 -0.018037569 -0.004972114 0.011610884 10 1 0.005443207 -0.000296162 -0.008090268 11 1 0.005115092 -0.007365859 -0.001254072 12 6 -0.017297118 0.030687062 0.012366513 13 1 0.007348118 -0.004019986 -0.000344356 14 6 0.029232077 -0.018578043 -0.020794305 15 1 -0.002954239 0.002379916 0.002073157 16 1 -0.003090212 0.005809537 0.004940391 ------------------------------------------------------------------- Cartesian Forces: Max 0.037467640 RMS 0.012445916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028896928 RMS 0.006599935 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= 4.14D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00237 0.00278 0.01197 0.01244 Eigenvalues --- 0.02681 0.02681 0.02682 0.02714 0.03559 Eigenvalues --- 0.04348 0.05373 0.05501 0.09142 0.09903 Eigenvalues --- 0.12764 0.13462 0.15834 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16138 0.21810 0.22030 Eigenvalues --- 0.22069 0.27686 0.28452 0.28519 0.36777 Eigenvalues --- 0.36917 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51414 Eigenvalues --- 0.53896 0.766421000.000001000.000001000.00000 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=-9.70920930D-03. Quartic linear search produced a step of -0.00651. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.04935244 RMS(Int)= 0.00142671 Iteration 2 RMS(Cart)= 0.00154555 RMS(Int)= 0.00021759 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00021759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02373 0.00137 -0.00001 0.00304 0.00303 2.02675 R2 2.02427 0.00202 -0.00001 0.00448 0.00446 2.02873 R3 2.53276 -0.02620 0.00018 -0.04075 -0.04057 2.49219 R4 2.01478 0.00445 0.00005 0.00935 0.00940 2.02418 R5 2.91304 -0.01136 -0.00002 -0.03183 -0.03185 2.88119 R6 2.02984 0.00620 -0.00005 0.01378 0.01373 2.04358 R7 2.03012 0.00685 -0.00005 0.01520 0.01515 2.04526 R8 2.93616 -0.00409 -0.00017 -0.01042 -0.01059 2.92557 R9 2.03236 0.00821 -0.00007 0.01826 0.01820 2.05056 R10 2.03113 0.00723 -0.00006 0.01608 0.01602 2.04714 R11 2.92960 -0.01955 -0.00013 -0.05416 -0.05428 2.87532 R12 2.02432 0.00334 -0.00002 0.00735 0.00733 2.03165 R13 2.53463 -0.02890 0.00017 -0.04474 -0.04457 2.49006 R14 2.02403 0.00133 -0.00001 0.00297 0.00296 2.02698 R15 2.00610 0.00709 0.00010 0.01473 0.01484 2.02093 A1 2.08388 -0.00633 0.00007 -0.03138 -0.03131 2.05257 A2 2.09980 0.00326 -0.00004 0.01618 0.01614 2.11594 A3 2.09950 0.00307 -0.00003 0.01521 0.01517 2.11468 A4 2.07912 -0.00075 0.00010 0.00217 0.00222 2.08134 A5 2.09715 0.01009 -0.00002 0.03656 0.03649 2.13364 A6 2.10690 -0.00934 -0.00008 -0.03865 -0.03878 2.06812 A7 1.86243 0.00256 0.00031 0.01481 0.01513 1.87756 A8 1.93148 0.00029 -0.00014 0.00502 0.00485 1.93633 A9 1.96487 -0.00182 -0.00035 -0.00051 -0.00087 1.96399 A10 1.90794 -0.00178 0.00002 -0.01925 -0.01924 1.88870 A11 1.88785 -0.00107 0.00015 -0.01011 -0.00997 1.87788 A12 1.90770 0.00175 0.00002 0.00884 0.00884 1.91654 A13 1.89895 0.00149 0.00008 0.00269 0.00284 1.90179 A14 1.85631 0.00610 0.00035 0.02874 0.02915 1.88546 A15 2.05208 -0.00979 -0.00092 -0.02555 -0.02635 2.02573 A16 1.90975 -0.00381 0.00001 -0.02738 -0.02739 1.88236 A17 1.84492 0.00487 0.00043 0.01845 0.01891 1.86383 A18 1.89949 0.00100 0.00007 0.00047 0.00073 1.90022 A19 2.03952 -0.00793 0.00037 -0.03809 -0.03821 2.00131 A20 2.19828 0.00289 -0.00067 0.01576 0.01462 2.21290 A21 2.04154 0.00517 0.00031 0.02696 0.02683 2.06837 A22 2.08606 0.00296 0.00005 0.01431 0.01424 2.10030 A23 2.12228 0.00243 -0.00018 0.01324 0.01293 2.13522 A24 2.07454 -0.00536 0.00013 -0.02686 -0.02687 2.04767 D1 0.00420 0.00036 -0.00003 0.00447 0.00432 0.00852 D2 3.14105 0.00082 0.00000 0.02249 0.02263 -3.11951 D3 -3.13908 0.00042 -0.00002 0.00585 0.00570 -3.13338 D4 -0.00223 0.00089 0.00001 0.02387 0.02401 0.02179 D5 -0.52524 0.00035 0.00001 0.02320 0.02330 -0.50194 D6 -2.59938 0.00082 -0.00012 0.03476 0.03473 -2.56465 D7 1.54320 -0.00036 0.00018 0.01997 0.02024 1.56345 D8 2.61154 0.00085 0.00004 0.04163 0.04158 2.65312 D9 0.53740 0.00131 -0.00009 0.05319 0.05301 0.59041 D10 -1.60320 0.00013 0.00021 0.03840 0.03853 -1.56468 D11 -3.06044 0.00092 -0.00053 0.06773 0.06721 -2.99323 D12 -1.00488 0.00050 -0.00028 0.05248 0.05227 -0.95261 D13 1.12787 0.00009 -0.00053 0.05888 0.05830 1.18617 D14 -1.00697 0.00231 -0.00026 0.07920 0.07893 -0.92803 D15 1.04859 0.00189 -0.00001 0.06394 0.06399 1.11258 D16 -3.10184 0.00148 -0.00026 0.07035 0.07002 -3.03182 D17 1.06884 0.00053 -0.00014 0.05519 0.05504 1.12388 D18 3.12440 0.00011 0.00011 0.03993 0.04010 -3.11869 D19 -1.02604 -0.00030 -0.00014 0.04634 0.04613 -0.97991 D20 3.13559 0.00078 -0.00021 0.07598 0.07531 -3.07229 D21 0.09141 -0.00105 -0.00034 0.01623 0.01622 0.10763 D22 1.01259 0.00140 -0.00003 0.07462 0.07423 1.08682 D23 -2.03159 -0.00043 -0.00016 0.01487 0.01514 -2.01645 D24 -1.03715 0.00277 -0.00032 0.09653 0.09585 -0.94129 D25 2.20186 0.00094 -0.00045 0.03678 0.03676 2.23863 D26 3.09273 0.00061 0.00007 0.02864 0.02929 3.12202 D27 -0.02193 -0.00077 -0.00011 -0.00122 -0.00075 -0.02268 D28 0.04866 -0.00057 -0.00007 -0.02795 -0.02859 0.02006 D29 -3.06601 -0.00195 -0.00024 -0.05781 -0.05863 -3.12464 Item Value Threshold Converged? Maximum Force 0.028897 0.000450 NO RMS Force 0.006600 0.000300 NO Maximum Displacement 0.176995 0.001800 NO RMS Displacement 0.049502 0.001200 NO Predicted change in Energy=-5.233342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177433 0.091826 -0.013099 2 1 0 0.256197 0.136846 1.055568 3 1 0 1.088851 0.027908 -0.576802 4 6 0 -0.996409 0.113806 -0.613830 5 1 0 -1.886136 0.185796 -0.021742 6 6 0 -1.136580 0.022624 -2.129293 7 1 0 -0.242192 0.445487 -2.565998 8 1 0 -1.986046 0.597606 -2.474536 9 6 0 -1.254730 -1.438496 -2.627217 10 1 0 -1.199632 -1.447304 -3.710890 11 1 0 -0.404716 -1.992062 -2.246977 12 6 0 -2.531254 -2.173563 -2.246054 13 1 0 -2.560992 -3.205781 -2.545202 14 6 0 -3.584168 -1.663979 -1.639435 15 1 0 -4.440869 -2.276268 -1.435211 16 1 0 -3.626571 -0.641330 -1.329470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072511 0.000000 3 H 1.073559 1.835704 0.000000 4 C 1.318812 2.087209 2.087357 0.000000 5 H 2.065725 2.398454 3.030440 1.071151 0.000000 6 C 2.491926 3.477961 2.713448 1.524661 2.242817 7 H 2.611217 3.668704 2.429599 2.118919 3.040268 8 H 3.315889 4.207325 3.657997 2.162330 2.489130 9 C 3.350609 4.281064 3.441935 2.555406 3.134565 10 H 4.235432 5.229540 4.151616 3.474211 4.092446 11 H 3.109935 3.984452 3.016705 2.729826 3.448092 12 C 4.177925 4.899855 4.553904 3.201868 3.306103 13 H 4.978426 5.663502 5.258584 4.147020 4.280897 14 C 4.458414 5.025377 5.082202 3.302859 2.986957 15 H 5.381354 5.838623 6.051768 4.272168 3.819203 16 H 4.091552 4.622754 4.821783 2.828449 2.328821 6 7 8 9 10 6 C 0.000000 7 H 1.081414 0.000000 8 H 1.082307 1.752864 0.000000 9 C 1.548147 2.139713 2.168834 0.000000 10 H 2.160118 2.410421 2.515685 1.085109 0.000000 11 H 2.146726 2.463703 3.042822 1.083301 1.752625 12 C 2.604224 3.493078 2.833519 1.521553 2.108652 13 H 3.553102 4.325394 3.847247 2.199170 2.510851 14 C 3.012520 4.059208 2.892430 2.540244 3.166052 15 H 4.084725 5.129865 3.919885 3.503459 4.046173 16 H 2.698260 3.763535 2.353181 2.818732 3.494393 11 12 13 14 15 11 H 0.000000 12 C 2.134270 0.000000 13 H 2.492304 1.075104 0.000000 14 C 3.253561 1.317684 2.060208 0.000000 15 H 4.126775 2.077172 2.372765 1.072633 0.000000 16 H 3.612014 2.094655 3.031480 1.069432 1.829558 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 2.411819 -0.363384 -0.493247 2 1 0 2.959301 -1.188439 -0.905349 3 1 0 2.788473 0.624986 -0.677054 4 6 0 1.315129 -0.555239 0.213666 5 1 0 0.970848 -1.555028 0.384709 6 6 0 0.503507 0.601499 0.786221 7 1 0 1.185308 1.421511 0.965614 8 1 0 0.049834 0.326203 1.729503 9 6 0 -0.585411 1.103913 -0.192858 10 1 0 -1.023442 2.014028 0.203727 11 1 0 -0.104541 1.348739 -1.132201 12 6 0 -1.734998 0.144640 -0.463723 13 1 0 -2.442569 0.487905 -1.196772 14 6 0 -1.955070 -1.010953 0.129963 15 1 0 -2.813127 -1.599357 -0.130921 16 1 0 -1.299940 -1.403407 0.878609 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5678782 2.1184373 1.8759729 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 220.4397505258 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) = -231.687392588 A.U. after 11 cycles Convg = 0.5826D-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 -0.006196159 0.000700687 -0.000999634 2 1 0.002297832 -0.000109393 0.000300629 3 1 0.002075454 0.000149266 0.001508565 4 6 0.006312489 -0.000655992 -0.004322029 5 1 -0.002353499 -0.000918225 -0.000728962 6 6 -0.000580923 -0.002979679 0.006848119 7 1 0.000199857 0.001792711 -0.002946658 8 1 -0.000288311 0.001077752 -0.000310872 9 6 -0.007740215 -0.000955841 0.003157367 10 1 0.002946509 0.000298914 -0.001805181 11 1 0.001049837 -0.001433240 -0.000738833 12 6 0.000766932 0.005622681 0.000595837 13 1 0.001586967 -0.001318073 0.000237277 14 6 0.003758460 -0.004185150 -0.002591106 15 1 -0.001692815 0.001803817 0.000753948 16 1 -0.002142414 0.001109765 0.001041534 ------------------------------------------------------------------- Cartesian Forces: Max 0.007740215 RMS 0.002748019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004122623 RMS 0.001453230 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= 9.91D-01 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00296 0.01225 0.01305 Eigenvalues --- 0.02676 0.02681 0.02687 0.02750 0.03642 Eigenvalues --- 0.04334 0.05315 0.05413 0.09146 0.09794 Eigenvalues --- 0.12799 0.13244 0.14203 0.15999 0.16000 Eigenvalues --- 0.16000 0.16124 0.16166 0.20706 0.22006 Eigenvalues --- 0.22184 0.27193 0.28403 0.28672 0.36490 Eigenvalues --- 0.36892 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.53875 Eigenvalues --- 0.57849 0.766531000.000001000.000001000.00000 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=-1.50416357D-03. Quartic linear search produced a step of 0.31222. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.12242750 RMS(Int)= 0.00656985 Iteration 2 RMS(Cart)= 0.00896906 RMS(Int)= 0.00009733 Iteration 3 RMS(Cart)= 0.00003767 RMS(Int)= 0.00009167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02675 0.00046 0.00094 0.00034 0.00128 2.02804 R2 2.02873 0.00096 0.00139 0.00143 0.00283 2.03156 R3 2.49219 -0.00127 -0.01267 0.01317 0.00050 2.49269 R4 2.02418 0.00149 0.00294 0.00334 0.00628 2.03046 R5 2.88119 -0.00407 -0.00994 -0.00839 -0.01833 2.86286 R6 2.04358 0.00206 0.00429 0.00138 0.00567 2.04925 R7 2.04526 0.00090 0.00473 -0.00276 0.00197 2.04724 R8 2.92557 -0.00099 -0.00331 -0.00557 -0.00887 2.91670 R9 2.05056 0.00195 0.00568 -0.00064 0.00505 2.05560 R10 2.04714 0.00130 0.00500 -0.00190 0.00310 2.05024 R11 2.87532 -0.00337 -0.01695 -0.00194 -0.01889 2.85643 R12 2.03165 0.00116 0.00229 0.00124 0.00353 2.03518 R13 2.49006 -0.00080 -0.01392 0.01500 0.00108 2.49115 R14 2.02698 0.00047 0.00092 0.00032 0.00124 2.02822 R15 2.02093 0.00145 0.00463 0.00316 0.00779 2.02872 A1 2.05257 -0.00314 -0.00978 -0.01212 -0.02190 2.03067 A2 2.11594 0.00146 0.00504 0.00509 0.01012 2.12606 A3 2.11468 0.00168 0.00474 0.00703 0.01176 2.12644 A4 2.08134 -0.00010 0.00069 0.00537 0.00605 2.08739 A5 2.13364 0.00412 0.01139 0.01121 0.02259 2.15623 A6 2.06812 -0.00403 -0.01211 -0.01659 -0.02872 2.03941 A7 1.87756 0.00114 0.00472 0.02414 0.02887 1.90642 A8 1.93633 0.00040 0.00152 -0.00870 -0.00737 1.92896 A9 1.96399 -0.00117 -0.00027 -0.01285 -0.01328 1.95072 A10 1.88870 -0.00108 -0.00601 -0.00966 -0.01557 1.87313 A11 1.87788 0.00063 -0.00311 0.01866 0.01553 1.89341 A12 1.91654 0.00010 0.00276 -0.00991 -0.00732 1.90922 A13 1.90179 -0.00051 0.00089 -0.00113 -0.00010 1.90170 A14 1.88546 0.00035 0.00910 0.00104 0.01015 1.89561 A15 2.02573 0.00001 -0.00823 -0.01304 -0.02118 2.00455 A16 1.88236 -0.00100 -0.00855 -0.01118 -0.01977 1.86259 A17 1.86383 0.00113 0.00590 0.02265 0.02860 1.89242 A18 1.90022 -0.00008 0.00023 0.00137 0.00166 1.90189 A19 2.00131 -0.00244 -0.01193 0.00548 -0.00660 1.99471 A20 2.21290 0.00237 0.00457 -0.00938 -0.00497 2.20793 A21 2.06837 0.00007 0.00838 0.00345 0.01169 2.08006 A22 2.10030 0.00191 0.00445 0.01147 0.01583 2.11612 A23 2.13522 0.00125 0.00404 0.00047 0.00442 2.13963 A24 2.04767 -0.00316 -0.00839 -0.01187 -0.02035 2.02732 D1 0.00852 -0.00004 0.00135 -0.00522 -0.00394 0.00458 D2 -3.11951 0.00008 0.00706 -0.00487 0.00226 -3.11724 D3 -3.13338 0.00009 0.00178 -0.00016 0.00155 -3.13183 D4 0.02179 0.00020 0.00750 0.00019 0.00775 0.02954 D5 -0.50194 0.00010 0.00727 0.11578 0.12306 -0.37888 D6 -2.56465 0.00048 0.01084 0.11781 0.12877 -2.43588 D7 1.56345 0.00092 0.00632 0.14672 0.15306 1.71651 D8 2.65312 0.00018 0.01298 0.11596 0.12886 2.78198 D9 0.59041 0.00057 0.01655 0.11800 0.13457 0.72498 D10 -1.56468 0.00100 0.01203 0.14691 0.15886 -1.40582 D11 -2.99323 0.00090 0.02099 0.06032 0.08135 -2.91188 D12 -0.95261 -0.00036 0.01632 0.04701 0.06339 -0.88922 D13 1.18617 -0.00018 0.01820 0.04052 0.05872 1.24489 D14 -0.92803 0.00202 0.02464 0.09448 0.11916 -0.80888 D15 1.11258 0.00076 0.01998 0.08117 0.10120 1.21378 D16 -3.03182 0.00094 0.02186 0.07469 0.09652 -2.93530 D17 1.12388 0.00115 0.01719 0.08820 0.10534 1.22922 D18 -3.11869 -0.00012 0.01252 0.07488 0.08738 -3.03130 D19 -0.97991 0.00006 0.01440 0.06840 0.08271 -0.89719 D20 -3.07229 0.00056 0.02351 0.06883 0.09212 -2.98017 D21 0.10763 0.00042 0.00506 0.08276 0.08786 0.19549 D22 1.08682 0.00036 0.02318 0.06162 0.08475 1.17157 D23 -2.01645 0.00022 0.00473 0.07555 0.08049 -1.93595 D24 -0.94129 0.00097 0.02993 0.06203 0.09184 -0.84946 D25 2.23863 0.00083 0.01148 0.07596 0.08758 2.32621 D26 3.12202 -0.00034 0.00914 -0.02377 -0.01444 3.10758 D27 -0.02268 0.00022 -0.00023 0.00495 0.00490 -0.01778 D28 0.02006 -0.00044 -0.00893 -0.00939 -0.01851 0.00155 D29 -3.12464 0.00012 -0.01831 0.01933 0.00084 -3.12380 Item Value Threshold Converged? Maximum Force 0.004123 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.516328 0.001800 NO RMS Displacement 0.121782 0.001200 NO Predicted change in Energy=-1.341280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236420 0.164176 -0.014557 2 1 0 0.349926 0.169133 1.052603 3 1 0 1.135925 0.285679 -0.590637 4 6 0 -0.943133 0.022498 -0.587747 5 1 0 -1.820231 -0.087433 0.023077 6 6 0 -1.144743 -0.020669 -2.088611 7 1 0 -0.298294 0.450045 -2.576368 8 1 0 -2.029941 0.537366 -2.369093 9 6 0 -1.265858 -1.468889 -2.608450 10 1 0 -1.173696 -1.464199 -3.692307 11 1 0 -0.429513 -2.044915 -2.226587 12 6 0 -2.553719 -2.169980 -2.241444 13 1 0 -2.565811 -3.222393 -2.469802 14 6 0 -3.629305 -1.612771 -1.721410 15 1 0 -4.512917 -2.188180 -1.521204 16 1 0 -3.682923 -0.566349 -1.487652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073191 0.000000 3 H 1.075054 1.825272 0.000000 4 C 1.319077 2.093861 2.095651 0.000000 5 H 2.072326 2.415643 3.042157 1.074473 0.000000 6 C 2.498695 3.483861 2.745764 1.514959 2.218100 7 H 2.632587 3.697098 2.455021 2.133829 3.059786 8 H 3.289301 4.184181 3.639912 2.149287 2.481296 9 C 3.413506 4.324024 3.594251 2.532119 3.023357 10 H 4.262145 5.244366 4.244618 3.449887 4.014670 11 H 3.196346 4.032694 3.249399 2.687713 3.290414 12 C 4.265230 4.975274 4.729577 3.183655 3.162762 13 H 5.034836 5.693094 5.435134 4.087118 4.074103 14 C 4.584181 5.167651 5.252635 3.342876 2.939837 15 H 5.509969 5.985704 6.236613 4.301372 3.748133 16 H 4.250285 4.822624 4.975127 2.943301 2.445667 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.083350 1.746193 0.000000 9 C 1.543452 2.149306 2.160133 0.000000 10 H 2.157883 2.382431 2.547609 1.087779 0.000000 11 H 2.151317 2.522774 3.041357 1.084942 1.743381 12 C 2.574511 3.473276 2.760500 1.511557 2.123109 13 H 3.523603 4.317382 3.799090 2.187207 2.554162 14 C 2.973663 4.010211 2.756909 2.528521 3.152225 15 H 4.045324 5.082976 3.783211 3.498982 4.048238 16 H 2.664822 3.697847 2.174276 2.813000 3.458736 11 12 13 14 15 11 H 0.000000 12 C 2.127937 0.000000 13 H 2.451403 1.076971 0.000000 14 C 3.268122 1.318258 2.069298 0.000000 15 H 4.146358 2.087471 2.400138 1.073288 0.000000 16 H 3.649228 2.101175 3.044196 1.073553 1.822183 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 2.498565 -0.336727 -0.416647 2 1 0 3.052550 -1.120326 -0.897076 3 1 0 2.967359 0.630290 -0.387464 4 6 0 1.309939 -0.550052 0.114036 5 1 0 0.878823 -1.533357 0.072279 6 6 0 0.481219 0.532933 0.773936 7 1 0 1.132028 1.345327 1.077940 8 1 0 0.001295 0.152434 1.667547 9 6 0 -0.590657 1.096499 -0.182995 10 1 0 -0.996431 2.012423 0.240908 11 1 0 -0.111371 1.370429 -1.116991 12 6 0 -1.737606 0.156701 -0.476413 13 1 0 -2.395404 0.491815 -1.260549 14 6 0 -2.005972 -0.972352 0.148903 15 1 0 -2.864761 -1.561699 -0.110137 16 1 0 -1.397015 -1.349351 0.948628 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9768766 2.0547047 1.8362444 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 220.4450915382 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) = -231.688563934 A.U. after 12 cycles Convg = 0.6863D-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 -0.003421135 0.000374156 -0.001308106 2 1 0.000102932 -0.000102935 0.000132450 3 1 0.000025053 -0.000062350 0.000106674 4 6 0.003645336 0.001928088 0.000396272 5 1 0.000523575 -0.001282977 -0.000415115 6 6 0.002216636 0.000675276 0.001613865 7 1 0.000211316 -0.000096867 0.000353684 8 1 0.000458275 0.001119493 -0.000423142 9 6 -0.000342483 0.000465924 0.000369075 10 1 -0.000690670 -0.000553158 -0.000315364 11 1 0.000351023 0.000122744 0.000192659 12 6 -0.002808830 0.000410170 -0.000431715 13 1 -0.000736685 0.000086909 0.000883893 14 6 0.001103339 -0.001679285 -0.001939943 15 1 0.000118919 0.000046881 0.000452350 16 1 -0.000756601 -0.001452068 0.000332464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003645336 RMS 0.001159905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006853989 RMS 0.001506123 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= 8.73D-01 RLast= 4.92D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00143 0.00237 0.00685 0.01246 0.01337 Eigenvalues --- 0.02679 0.02682 0.02687 0.02875 0.03650 Eigenvalues --- 0.03894 0.05311 0.05583 0.09071 0.09668 Eigenvalues --- 0.11697 0.12742 0.13521 0.16000 0.16000 Eigenvalues --- 0.16054 0.16128 0.16267 0.19826 0.21988 Eigenvalues --- 0.22214 0.27023 0.28509 0.28858 0.36285 Eigenvalues --- 0.36919 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37337 0.53868 Eigenvalues --- 0.58179 0.847731000.000001000.000001000.00000 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=-1.87602755D-03. Quartic linear search produced a step of 0.10581. Iteration 1 RMS(Cart)= 0.10025304 RMS(Int)= 0.01423205 Iteration 2 RMS(Cart)= 0.02347567 RMS(Int)= 0.00039042 Iteration 3 RMS(Cart)= 0.00046003 RMS(Int)= 0.00011971 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00014 0.00014 0.00246 0.00259 2.03063 R2 2.03156 -0.00004 0.00030 0.00372 0.00402 2.03558 R3 2.49269 -0.00339 0.00005 -0.02020 -0.02014 2.47255 R4 2.03046 -0.00053 0.00066 0.00315 0.00382 2.03428 R5 2.86286 -0.00094 -0.00194 -0.02275 -0.02469 2.83817 R6 2.04925 -0.00004 0.00060 0.00928 0.00988 2.05913 R7 2.04724 0.00031 0.00021 0.00713 0.00734 2.05458 R8 2.91670 0.00284 -0.00094 0.00824 0.00730 2.92400 R9 2.05560 0.00025 0.00053 0.01085 0.01139 2.06699 R10 2.05024 0.00027 0.00033 0.00848 0.00881 2.05905 R11 2.85643 0.00365 -0.00200 -0.00570 -0.00770 2.84873 R12 2.03518 -0.00026 0.00037 0.00418 0.00455 2.03973 R13 2.49115 -0.00214 0.00011 -0.01736 -0.01725 2.47390 R14 2.02822 -0.00004 0.00013 0.00204 0.00217 2.03039 R15 2.02872 -0.00131 0.00082 0.00044 0.00126 2.02998 A1 2.03067 -0.00012 -0.00232 -0.02708 -0.02940 2.00127 A2 2.12606 0.00003 0.00107 0.01276 0.01383 2.13990 A3 2.12644 0.00008 0.00124 0.01432 0.01556 2.14201 A4 2.08739 -0.00029 0.00064 0.00027 0.00079 2.08818 A5 2.15623 0.00089 0.00239 0.02946 0.03174 2.18797 A6 2.03941 -0.00060 -0.00304 -0.03019 -0.03333 2.00607 A7 1.90642 -0.00075 0.00305 0.01259 0.01542 1.92184 A8 1.92896 -0.00011 -0.00078 -0.00526 -0.00602 1.92294 A9 1.95072 0.00092 -0.00140 0.00813 0.00656 1.95727 A10 1.87313 -0.00016 -0.00165 -0.01881 -0.02036 1.85277 A11 1.89341 0.00013 0.00164 0.01139 0.01281 1.90622 A12 1.90922 -0.00007 -0.00077 -0.00876 -0.00952 1.89970 A13 1.90170 -0.00105 -0.00001 -0.00423 -0.00467 1.89702 A14 1.89561 -0.00247 0.00107 -0.01557 -0.01452 1.88109 A15 2.00455 0.00685 -0.00224 0.04925 0.04681 2.05136 A16 1.86259 0.00094 -0.00209 -0.01878 -0.02107 1.84152 A17 1.89242 -0.00290 0.00303 -0.00441 -0.00176 1.89067 A18 1.90189 -0.00171 0.00018 -0.01093 -0.01068 1.89120 A19 1.99471 -0.00132 -0.00070 -0.03114 -0.03204 1.96267 A20 2.20793 0.00468 -0.00053 0.04821 0.04749 2.25542 A21 2.08006 -0.00335 0.00124 -0.01600 -0.01497 2.06509 A22 2.11612 -0.00048 0.00167 0.01092 0.01257 2.12870 A23 2.13963 0.00125 0.00047 0.02067 0.02111 2.16075 A24 2.02732 -0.00077 -0.00215 -0.03141 -0.03359 1.99373 D1 0.00458 -0.00004 -0.00042 -0.01041 -0.01097 -0.00639 D2 -3.11724 0.00024 0.00024 0.01848 0.01886 -3.09839 D3 -3.13183 -0.00019 0.00016 -0.01049 -0.01047 3.14089 D4 0.02954 0.00008 0.00082 0.01840 0.01936 0.04890 D5 -0.37888 0.00013 0.01302 0.19769 0.21073 -0.16815 D6 -2.43588 0.00085 0.01362 0.21613 0.22988 -2.20601 D7 1.71651 0.00038 0.01620 0.22543 0.24178 1.95829 D8 2.78198 0.00040 0.01363 0.22554 0.23899 3.02097 D9 0.72498 0.00112 0.01424 0.24398 0.25814 0.98312 D10 -1.40582 0.00065 0.01681 0.25328 0.27005 -1.13577 D11 -2.91188 0.00057 0.00861 -0.03922 -0.03065 -2.94252 D12 -0.88922 -0.00022 0.00671 -0.07231 -0.06557 -0.95479 D13 1.24489 0.00040 0.00621 -0.06435 -0.05826 1.18663 D14 -0.80888 0.00030 0.01261 -0.01097 0.00170 -0.80718 D15 1.21378 -0.00049 0.01071 -0.04406 -0.03323 1.18055 D16 -2.93530 0.00013 0.01021 -0.03610 -0.02591 -2.96121 D17 1.22922 0.00015 0.01115 -0.03188 -0.02074 1.20849 D18 -3.03130 -0.00065 0.00925 -0.06497 -0.05567 -3.08697 D19 -0.89719 -0.00003 0.00875 -0.05701 -0.04835 -0.94554 D20 -2.98017 0.00060 0.00975 0.00571 0.01548 -2.96469 D21 0.19549 0.00039 0.00930 -0.03106 -0.02164 0.17385 D22 1.17157 -0.00053 0.00897 -0.01917 -0.01032 1.16125 D23 -1.93595 -0.00074 0.00852 -0.05594 -0.04744 -1.98339 D24 -0.84946 0.00084 0.00972 0.01136 0.02102 -0.82843 D25 2.32621 0.00064 0.00927 -0.02541 -0.01610 2.31011 D26 3.10758 0.00052 -0.00153 0.01835 0.01689 3.12446 D27 -0.01778 -0.00015 0.00052 0.00492 0.00550 -0.01228 D28 0.00155 0.00026 -0.00196 -0.01986 -0.02189 -0.02034 D29 -3.12380 -0.00040 0.00009 -0.03329 -0.03327 3.12611 Item Value Threshold Converged? Maximum Force 0.006854 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.500556 0.001800 NO RMS Displacement 0.117537 0.001200 NO Predicted change in Energy=-1.291018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228050 0.262347 0.019257 2 1 0 0.312646 0.231774 1.090050 3 1 0 1.129695 0.550562 -0.494837 4 6 0 -0.884097 -0.022133 -0.608561 5 1 0 -1.756318 -0.305366 -0.044780 6 6 0 -1.057431 -0.050410 -2.100150 7 1 0 -0.175335 0.363629 -2.587799 8 1 0 -1.890641 0.583719 -2.392934 9 6 0 -1.308193 -1.481972 -2.631126 10 1 0 -1.222735 -1.471378 -3.721535 11 1 0 -0.492769 -2.114251 -2.281062 12 6 0 -2.612510 -2.142796 -2.264276 13 1 0 -2.631356 -3.190256 -2.524147 14 6 0 -3.671102 -1.625276 -1.693854 15 1 0 -4.553174 -2.206634 -1.497921 16 1 0 -3.742544 -0.598443 -1.386515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074564 0.000000 3 H 1.077183 1.811370 0.000000 4 C 1.308417 2.093309 2.096728 0.000000 5 H 2.064973 2.420118 3.043720 1.076494 0.000000 6 C 2.498433 3.483406 2.778797 1.501893 2.185861 7 H 2.640023 3.712423 2.473567 2.137415 3.068226 8 H 3.226577 4.136365 3.567393 2.136393 2.514426 9 C 3.525226 4.405814 3.825993 2.530169 2.876526 10 H 4.370824 5.330053 4.475907 3.450448 3.893947 11 H 3.385153 4.185322 3.595026 2.706908 3.141588 12 C 4.366694 5.044465 4.938541 3.197814 3.005891 13 H 5.154180 5.782721 5.679553 4.093823 3.903274 14 C 4.658461 5.202788 5.405512 3.393423 2.850966 15 H 5.590867 6.026577 6.395569 4.361781 3.680876 16 H 4.299159 4.823608 5.084683 3.017956 2.414796 6 7 8 9 10 6 C 0.000000 7 H 1.089644 0.000000 8 H 1.087235 1.740312 0.000000 9 C 1.547316 2.165985 2.159412 0.000000 10 H 2.162259 2.397844 2.536671 1.093804 0.000000 11 H 2.147327 2.516891 3.040658 1.089604 1.738131 12 C 2.612142 3.510934 2.823391 1.507484 2.122705 13 H 3.537746 4.320439 3.848216 2.163432 2.524380 14 C 3.078401 4.120105 2.922056 2.546046 3.182714 15 H 4.151168 5.192260 3.959318 3.512718 4.071472 16 H 2.831862 3.885054 2.416595 2.873281 3.544540 11 12 13 14 15 11 H 0.000000 12 C 2.119999 0.000000 13 H 2.406332 1.079379 0.000000 14 C 3.268900 1.309132 2.054171 0.000000 15 H 4.136270 2.087475 2.390405 1.074439 0.000000 16 H 3.695798 2.105343 3.040796 1.074220 1.804387 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 2.553575 -0.413805 -0.348738 2 1 0 3.061669 -1.236766 -0.816995 3 1 0 3.143695 0.482078 -0.251388 4 6 0 1.318327 -0.496702 0.074637 5 1 0 0.773827 -1.417103 -0.048733 6 6 0 0.532603 0.626562 0.688312 7 1 0 1.186099 1.475111 0.888890 8 1 0 0.130093 0.320557 1.650822 9 6 0 -0.634272 1.085475 -0.218324 10 1 0 -1.036833 2.022926 0.176060 11 1 0 -0.219083 1.334438 -1.194476 12 6 0 -1.779079 0.125672 -0.420076 13 1 0 -2.456783 0.449490 -1.195266 14 6 0 -2.035411 -0.998992 0.198996 15 1 0 -2.902951 -1.589794 -0.030668 16 1 0 -1.414195 -1.410206 0.972909 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0873743 1.9996570 1.7608850 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 219.4799789956 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) = -231.688347626 A.U. after 13 cycles Convg = 0.1577D-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 0.013128433 0.004663626 0.005141682 2 1 -0.002617112 -0.000117851 -0.000376149 3 1 -0.001978824 -0.001120223 -0.001602642 4 6 -0.010166869 -0.005636088 0.000678505 5 1 0.002026866 0.000388734 0.000675615 6 6 -0.002924106 0.005230710 -0.006851235 7 1 -0.001454085 -0.003576334 0.002131693 8 1 -0.000404458 -0.000333243 0.001059538 9 6 0.009920336 0.001189468 -0.003499631 10 1 -0.002156044 0.000349129 0.003490595 11 1 -0.002024497 0.000701852 0.000034681 12 6 0.005982334 -0.009676525 -0.002887042 13 1 -0.001701751 0.001301300 -0.000379677 14 6 -0.009869390 0.008170904 0.004963674 15 1 0.001819643 -0.001986764 -0.000841173 16 1 0.002419526 0.000451304 -0.001738433 ------------------------------------------------------------------- Cartesian Forces: Max 0.013128433 RMS 0.004475059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009515017 RMS 0.002481010 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 3 5 4 Trust test=-1.68D-01 RLast= 6.24D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00161 0.00237 0.00884 0.01272 0.01557 Eigenvalues --- 0.02682 0.02686 0.02698 0.02925 0.03468 Eigenvalues --- 0.05050 0.05315 0.05534 0.09158 0.10106 Eigenvalues --- 0.12793 0.13689 0.15472 0.16000 0.16006 Eigenvalues --- 0.16050 0.16113 0.16171 0.20946 0.22075 Eigenvalues --- 0.22258 0.27535 0.28467 0.28701 0.36650 Eigenvalues --- 0.37021 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37278 0.37513 0.53930 Eigenvalues --- 0.61817 0.818891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.09391698D-04. Quartic linear search produced a step of -0.55587. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.05186739 RMS(Int)= 0.00101389 Iteration 2 RMS(Cart)= 0.00159141 RMS(Int)= 0.00002220 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00002218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00058 -0.00144 -0.00017 -0.00161 2.02902 R2 2.03558 -0.00119 -0.00224 -0.00075 -0.00299 2.03259 R3 2.47255 0.00952 0.01120 0.00219 0.01339 2.48594 R4 2.03428 -0.00139 -0.00212 -0.00069 -0.00281 2.03147 R5 2.83817 0.00450 0.01373 0.00045 0.01417 2.85234 R6 2.05913 -0.00349 -0.00549 -0.00231 -0.00780 2.05132 R7 2.05458 -0.00017 -0.00408 0.00028 -0.00381 2.05077 R8 2.92400 -0.00088 -0.00406 0.00187 -0.00219 2.92181 R9 2.06699 -0.00364 -0.00633 -0.00212 -0.00845 2.05854 R10 2.05905 -0.00191 -0.00490 -0.00097 -0.00587 2.05319 R11 2.84873 0.00172 0.00428 0.00454 0.00882 2.85755 R12 2.03973 -0.00114 -0.00253 -0.00092 -0.00345 2.03628 R13 2.47390 0.00821 0.00959 0.00259 0.01218 2.48608 R14 2.03039 -0.00057 -0.00121 -0.00043 -0.00164 2.02876 R15 2.02998 -0.00023 -0.00070 -0.00022 -0.00092 2.02906 A1 2.00127 0.00336 0.01634 0.00378 0.02012 2.02139 A2 2.13990 -0.00175 -0.00769 -0.00214 -0.00983 2.13007 A3 2.14201 -0.00160 -0.00865 -0.00163 -0.01028 2.13172 A4 2.08818 0.00016 -0.00044 0.00040 -0.00001 2.08818 A5 2.18797 -0.00368 -0.01764 -0.00030 -0.01790 2.17006 A6 2.00607 0.00354 0.01853 -0.00017 0.01839 2.02446 A7 1.92184 -0.00080 -0.00857 -0.00134 -0.00991 1.91194 A8 1.92294 0.00006 0.00335 0.00004 0.00339 1.92633 A9 1.95727 0.00063 -0.00364 -0.00218 -0.00581 1.95146 A10 1.85277 0.00119 0.01132 0.00189 0.01320 1.86596 A11 1.90622 -0.00135 -0.00712 -0.00130 -0.00841 1.89781 A12 1.89970 0.00030 0.00529 0.00316 0.00845 1.90815 A13 1.89702 0.00188 0.00260 0.00092 0.00350 1.90053 A14 1.88109 0.00167 0.00807 0.00301 0.01109 1.89219 A15 2.05136 -0.00508 -0.02602 -0.00196 -0.02796 2.02340 A16 1.84152 0.00006 0.01171 0.00260 0.01435 1.85587 A17 1.89067 0.00015 0.00098 -0.00465 -0.00362 1.88704 A18 1.89120 0.00180 0.00594 0.00065 0.00663 1.89783 A19 1.96267 0.00477 0.01781 0.00651 0.02437 1.98703 A20 2.25542 -0.00679 -0.02640 -0.00406 -0.03041 2.22502 A21 2.06509 0.00202 0.00832 -0.00245 0.00592 2.07102 A22 2.12870 -0.00174 -0.00699 -0.00242 -0.00941 2.11929 A23 2.16075 -0.00207 -0.01174 -0.00088 -0.01261 2.14813 A24 1.99373 0.00381 0.01867 0.00335 0.02203 2.01576 D1 -0.00639 -0.00019 0.00610 -0.00382 0.00232 -0.00407 D2 -3.09839 -0.00082 -0.01048 -0.00201 -0.01253 -3.11092 D3 3.14089 -0.00020 0.00582 -0.00605 -0.00019 3.14071 D4 0.04890 -0.00083 -0.01076 -0.00424 -0.01504 0.03385 D5 -0.16815 0.00149 -0.11714 0.11855 0.00139 -0.16676 D6 -2.20601 0.00048 -0.12778 0.11702 -0.01079 -2.21679 D7 1.95829 -0.00037 -0.13440 0.11445 -0.01998 1.93831 D8 3.02097 0.00096 -0.13285 0.12027 -0.01255 3.00842 D9 0.98312 -0.00005 -0.14349 0.11874 -0.02473 0.95839 D10 -1.13577 -0.00090 -0.15011 0.11616 -0.03392 -1.16969 D11 -2.94252 -0.00007 0.01704 0.01388 0.03090 -2.91162 D12 -0.95479 0.00180 0.03645 0.01892 0.05538 -0.89941 D13 1.18663 0.00194 0.03238 0.02087 0.05326 1.23990 D14 -0.80718 -0.00162 -0.00094 0.00980 0.00884 -0.79834 D15 1.18055 0.00025 0.01847 0.01484 0.03331 1.21387 D16 -2.96121 0.00039 0.01440 0.01679 0.03120 -2.93001 D17 1.20849 -0.00077 0.01153 0.01307 0.02459 1.23307 D18 -3.08697 0.00109 0.03094 0.01811 0.04906 -3.03790 D19 -0.94554 0.00124 0.02688 0.02006 0.04695 -0.89860 D20 -2.96469 -0.00049 -0.00861 0.02383 0.01524 -2.94945 D21 0.17385 0.00042 0.01203 0.02342 0.03547 0.20932 D22 1.16125 0.00062 0.00573 0.02799 0.03368 1.19494 D23 -1.98339 0.00154 0.02637 0.02758 0.05392 -1.92947 D24 -0.82843 -0.00045 -0.01169 0.02698 0.01531 -0.81312 D25 2.31011 0.00047 0.00895 0.02657 0.03554 2.34565 D26 3.12446 -0.00015 -0.00939 0.00968 0.00030 3.12477 D27 -0.01228 0.00019 -0.00306 -0.00458 -0.00763 -0.01990 D28 -0.02034 0.00082 0.01217 0.00926 0.02142 0.00108 D29 3.12611 0.00115 0.01849 -0.00500 0.01349 3.13960 Item Value Threshold Converged? Maximum Force 0.009515 0.000450 NO RMS Force 0.002481 0.000300 NO Maximum Displacement 0.184854 0.001800 NO RMS Displacement 0.052214 0.001200 NO Predicted change in Energy=-7.592949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249411 0.263720 0.006248 2 1 0 0.365684 0.232836 1.073199 3 1 0 1.118104 0.566558 -0.551047 4 6 0 -0.885998 -0.046263 -0.581382 5 1 0 -1.729190 -0.344692 0.014944 6 6 0 -1.095785 -0.057344 -2.076082 7 1 0 -0.234944 0.385782 -2.566930 8 1 0 -1.956621 0.547943 -2.341215 9 6 0 -1.292510 -1.492019 -2.617939 10 1 0 -1.204650 -1.474158 -3.703575 11 1 0 -0.476242 -2.110726 -2.255465 12 6 0 -2.602327 -2.159117 -2.263035 13 1 0 -2.631169 -3.211729 -2.491729 14 6 0 -3.671255 -1.597322 -1.740997 15 1 0 -4.560523 -2.164505 -1.540846 16 1 0 -3.719801 -0.555846 -1.484335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073713 0.000000 3 H 1.075601 1.820902 0.000000 4 C 1.315504 2.093381 2.095924 0.000000 5 H 2.070048 2.417010 3.042665 1.075005 0.000000 6 C 2.499747 3.483973 2.759763 1.509392 2.203670 7 H 2.621210 3.692518 2.434585 2.133762 3.071228 8 H 3.233873 4.141330 3.557946 2.143904 2.529823 9 C 3.513758 4.398776 3.784289 2.530420 2.905016 10 H 4.347103 5.310118 4.415670 3.447973 3.921507 11 H 3.358558 4.157058 3.551736 2.689324 3.137437 12 C 4.376322 5.065668 4.919534 3.199671 3.040345 13 H 5.159106 5.792656 5.665576 4.088425 3.913678 14 C 4.678457 5.250338 5.388536 3.392366 2.902417 15 H 5.605822 6.070254 6.378496 4.348523 3.707917 16 H 4.318353 4.884075 5.053331 3.017522 2.500991 6 7 8 9 10 6 C 0.000000 7 H 1.085514 0.000000 8 H 1.085221 1.743966 0.000000 9 C 1.546157 2.155733 2.163114 0.000000 10 H 2.160543 2.385722 2.551545 1.089333 0.000000 11 H 2.152299 2.527408 3.044240 1.086499 1.741499 12 C 2.592695 3.489036 2.784102 1.512149 2.120808 13 H 3.532748 4.323152 3.822670 2.182966 2.553954 14 C 3.019413 4.052543 2.811119 2.537428 3.154524 15 H 4.090356 5.125178 3.844251 3.506034 4.051649 16 H 2.735714 3.768675 2.249755 2.837819 3.477688 11 12 13 14 15 11 H 0.000000 12 C 2.126649 0.000000 13 H 2.431407 1.077555 0.000000 14 C 3.276640 1.315578 2.061962 0.000000 15 H 4.146676 2.087132 2.392335 1.073571 0.000000 16 H 3.678719 2.103712 3.041986 1.073734 1.815982 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 2.569242 -0.369514 -0.341336 2 1 0 3.105623 -1.153278 -0.842202 3 1 0 3.119301 0.538623 -0.169175 4 6 0 1.318632 -0.513276 0.040580 5 1 0 0.806646 -1.438538 -0.152803 6 6 0 0.504534 0.565192 0.713199 7 1 0 1.151059 1.395600 0.979223 8 1 0 0.073310 0.192420 1.636666 9 6 0 -0.624601 1.088916 -0.204062 10 1 0 -1.026426 2.007982 0.220792 11 1 0 -0.190382 1.359664 -1.162513 12 6 0 -1.776267 0.138709 -0.443575 13 1 0 -2.446149 0.454573 -1.226271 14 6 0 -2.037818 -0.979922 0.197519 15 1 0 -2.897140 -1.576124 -0.044687 16 1 0 -1.418177 -1.361550 0.987019 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2177800 1.9908456 1.7702443 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 219.6066971492 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) = -231.689388212 A.U. after 11 cycles Convg = 0.4704D-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 0.002141420 0.001288363 0.000531008 2 1 -0.000792953 -0.000020631 -0.000044292 3 1 -0.000632342 -0.000370107 -0.000382707 4 6 -0.000777016 -0.000786775 0.000604426 5 1 0.000605255 -0.000312193 -0.000123565 6 6 -0.000298915 0.001167963 -0.001087906 7 1 -0.000027637 -0.000932411 0.000802790 8 1 0.000020213 0.000168333 0.000094636 9 6 0.002085549 0.000620520 -0.001114453 10 1 -0.000720648 -0.000042107 0.000693840 11 1 -0.000434264 0.000392582 0.000091760 12 6 0.000139783 -0.002238407 -0.000061279 13 1 -0.000560483 0.000442753 0.000004232 14 6 -0.001591785 0.001649884 0.001132562 15 1 0.000381704 -0.000543946 -0.000477253 16 1 0.000462117 -0.000483820 -0.000663800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238407 RMS 0.000854752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001514625 RMS 0.000476682 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 4 6 Trust test= 1.09D+00 RLast= 5.57D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00131 0.00238 0.00873 0.01261 0.01576 Eigenvalues --- 0.02680 0.02682 0.02731 0.03064 0.03639 Eigenvalues --- 0.05135 0.05386 0.05553 0.09081 0.09862 Eigenvalues --- 0.12778 0.13532 0.15504 0.15929 0.16001 Eigenvalues --- 0.16008 0.16158 0.16189 0.21040 0.22041 Eigenvalues --- 0.22419 0.27502 0.28517 0.28623 0.36684 Eigenvalues --- 0.37004 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37278 0.37483 0.53934 Eigenvalues --- 0.61929 0.813581000.000001000.000001000.00000 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=-3.42731573D-04. Quartic linear search produced a step of 0.29615. Iteration 1 RMS(Cart)= 0.09851144 RMS(Int)= 0.00555850 Iteration 2 RMS(Cart)= 0.00838233 RMS(Int)= 0.00002898 Iteration 3 RMS(Cart)= 0.00003072 RMS(Int)= 0.00001684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 -0.00013 0.00029 -0.00044 -0.00015 2.02888 R2 2.03259 -0.00042 0.00031 -0.00140 -0.00109 2.03150 R3 2.48594 0.00088 -0.00200 0.00177 -0.00023 2.48571 R4 2.03147 -0.00046 0.00030 -0.00067 -0.00037 2.03109 R5 2.85234 0.00065 -0.00312 0.00114 -0.00198 2.85036 R6 2.05132 -0.00077 0.00062 -0.00226 -0.00165 2.04968 R7 2.05077 0.00005 0.00105 -0.00004 0.00101 2.05178 R8 2.92181 0.00036 0.00151 -0.00049 0.00103 2.92284 R9 2.05854 -0.00075 0.00087 -0.00228 -0.00141 2.05713 R10 2.05319 -0.00052 0.00087 -0.00186 -0.00099 2.05220 R11 2.85755 0.00151 0.00033 0.00395 0.00428 2.86183 R12 2.03628 -0.00042 0.00033 -0.00132 -0.00099 2.03529 R13 2.48608 0.00087 -0.00150 0.00164 0.00014 2.48622 R14 2.02876 -0.00012 0.00016 -0.00037 -0.00021 2.02854 R15 2.02906 -0.00065 0.00010 -0.00099 -0.00089 2.02817 A1 2.02139 0.00098 -0.00275 0.00712 0.00438 2.02577 A2 2.13007 -0.00056 0.00119 -0.00413 -0.00294 2.12713 A3 2.13172 -0.00042 0.00156 -0.00300 -0.00144 2.13028 A4 2.08818 0.00012 0.00023 0.00200 0.00221 2.09039 A5 2.17006 -0.00060 0.00410 -0.00201 0.00206 2.17213 A6 2.02446 0.00049 -0.00443 0.00039 -0.00405 2.02041 A7 1.91194 -0.00065 0.00163 -0.00549 -0.00386 1.90807 A8 1.92633 0.00000 -0.00078 0.00121 0.00043 1.92676 A9 1.95146 0.00062 0.00022 -0.00107 -0.00086 1.95061 A10 1.86596 0.00034 -0.00212 0.00483 0.00271 1.86867 A11 1.89781 -0.00019 0.00130 -0.00104 0.00025 1.89806 A12 1.90815 -0.00015 -0.00032 0.00179 0.00148 1.90963 A13 1.90053 0.00017 -0.00035 0.00200 0.00164 1.90217 A14 1.89219 -0.00042 -0.00102 0.00154 0.00052 1.89270 A15 2.02340 0.00062 0.00558 -0.00673 -0.00115 2.02225 A16 1.85587 0.00030 -0.00199 0.00459 0.00259 1.85846 A17 1.88704 -0.00073 -0.00159 -0.00218 -0.00379 1.88325 A18 1.89783 0.00005 -0.00120 0.00175 0.00054 1.89837 A19 1.98703 0.00072 -0.00227 0.00680 0.00448 1.99151 A20 2.22502 -0.00041 0.00506 -0.00789 -0.00288 2.22213 A21 2.07102 -0.00031 -0.00268 0.00076 -0.00197 2.06905 A22 2.11929 -0.00067 0.00094 -0.00399 -0.00310 2.11619 A23 2.14813 -0.00026 0.00252 -0.00341 -0.00094 2.14719 A24 2.01576 0.00093 -0.00342 0.00745 0.00398 2.01974 D1 -0.00407 -0.00010 -0.00256 -0.00096 -0.00352 -0.00759 D2 -3.11092 -0.00026 0.00187 -0.01460 -0.01273 -3.12365 D3 3.14071 -0.00008 -0.00316 0.00078 -0.00238 3.13833 D4 0.03385 -0.00025 0.00128 -0.01286 -0.01158 0.02227 D5 -0.16676 0.00049 0.06282 0.12725 0.19006 0.02330 D6 -2.21679 0.00046 0.06488 0.12395 0.18883 -2.02796 D7 1.93831 0.00022 0.06569 0.12154 0.18723 2.12554 D8 3.00842 0.00034 0.06706 0.11403 0.18108 -3.09368 D9 0.95839 0.00031 0.06913 0.11073 0.17985 1.13824 D10 -1.16969 0.00007 0.06993 0.10832 0.17825 -0.99144 D11 -2.91162 0.00018 0.00008 0.01012 0.01019 -2.90143 D12 -0.89941 0.00040 -0.00302 0.01743 0.01441 -0.88500 D13 1.23990 0.00057 -0.00148 0.01619 0.01471 1.25461 D14 -0.79834 -0.00036 0.00312 0.00187 0.00499 -0.79335 D15 1.21387 -0.00014 0.00003 0.00918 0.00920 1.22307 D16 -2.93001 0.00002 0.00157 0.00794 0.00951 -2.92050 D17 1.23307 -0.00014 0.00114 0.00805 0.00919 1.24226 D18 -3.03790 0.00008 -0.00196 0.01536 0.01341 -3.02450 D19 -0.89860 0.00025 -0.00042 0.01413 0.01371 -0.88488 D20 -2.94945 0.00004 0.00910 0.01811 0.02720 -2.92225 D21 0.20932 0.00036 0.00410 0.04057 0.04467 0.25400 D22 1.19494 -0.00005 0.00692 0.02190 0.02881 1.22375 D23 -1.92947 0.00027 0.00192 0.04436 0.04629 -1.88318 D24 -0.81312 -0.00004 0.01076 0.01674 0.02749 -0.78564 D25 2.34565 0.00028 0.00576 0.03920 0.04496 2.39062 D26 3.12477 -0.00033 0.00509 -0.02385 -0.01875 3.10602 D27 -0.01990 0.00013 -0.00063 -0.00210 -0.00271 -0.02261 D28 0.00108 0.00000 -0.00014 -0.00049 -0.00064 0.00044 D29 3.13960 0.00046 -0.00586 0.02127 0.01540 -3.12819 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.445642 0.001800 NO RMS Displacement 0.097454 0.001200 NO Predicted change in Energy=-2.761361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252761 0.344208 0.018645 2 1 0 0.388538 0.291649 1.082363 3 1 0 1.050635 0.802382 -0.537368 4 6 0 -0.829124 -0.120953 -0.567341 5 1 0 -1.603185 -0.574943 0.024210 6 6 0 -1.070353 -0.097496 -2.056088 7 1 0 -0.209086 0.336419 -2.552458 8 1 0 -1.923861 0.531068 -2.291244 9 6 0 -1.306625 -1.517760 -2.621162 10 1 0 -1.231489 -1.484080 -3.706631 11 1 0 -0.503627 -2.162596 -2.276600 12 6 0 -2.632236 -2.158086 -2.265926 13 1 0 -2.685005 -3.211122 -2.485751 14 6 0 -3.696356 -1.565554 -1.768441 15 1 0 -4.601631 -2.111458 -1.581947 16 1 0 -3.727169 -0.518561 -1.534452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073635 0.000000 3 H 1.075024 1.822841 0.000000 4 C 1.315382 2.091522 2.094502 0.000000 5 H 2.071088 2.416119 3.042229 1.074807 0.000000 6 C 2.500050 3.482768 2.759508 1.508346 2.199888 7 H 2.612267 3.683895 2.421695 2.129396 3.068113 8 H 3.179338 4.097040 3.463715 2.143694 2.586005 9 C 3.587086 4.456863 3.909211 2.529280 2.823977 10 H 4.407189 5.358373 4.525508 3.446034 3.857961 11 H 3.482002 4.254634 3.772500 2.682503 3.003897 12 C 4.450163 5.131990 5.031484 3.207229 2.968167 13 H 5.248127 5.869200 5.818885 4.083349 3.797326 14 C 4.736707 5.316262 5.445786 3.427905 2.928527 15 H 5.670741 6.146158 6.444355 4.384443 3.732465 16 H 4.358477 4.944007 5.056331 3.080919 2.635131 6 7 8 9 10 6 C 0.000000 7 H 1.084642 0.000000 8 H 1.085756 1.745445 0.000000 9 C 1.546701 2.155758 2.165069 0.000000 10 H 2.161683 2.385716 2.558030 1.088587 0.000000 11 H 2.152776 2.531389 3.045177 1.085975 1.742169 12 C 2.594136 3.489458 2.781004 1.514416 2.119436 13 H 3.533607 4.326625 3.823762 2.187635 2.566307 14 C 3.022222 4.048857 2.794795 2.537761 3.136684 15 H 4.092771 5.121372 3.828380 3.505640 4.033081 16 H 2.740086 3.760883 2.219544 2.835202 3.446594 11 12 13 14 15 11 H 0.000000 12 C 2.128641 0.000000 13 H 2.429313 1.077029 0.000000 14 C 3.287583 1.315651 2.060403 0.000000 15 H 4.156777 2.085310 2.387378 1.073459 0.000000 16 H 3.693895 2.102849 3.039895 1.073263 1.817762 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 2.620364 -0.378533 -0.275158 2 1 0 3.161611 -1.138477 -0.806412 3 1 0 3.196884 0.463966 0.061737 4 6 0 1.328683 -0.476767 -0.046822 5 1 0 0.787433 -1.334239 -0.403194 6 6 0 0.507667 0.564256 0.672422 7 1 0 1.144245 1.399999 0.942148 8 1 0 0.106625 0.158081 1.596031 9 6 0 -0.653097 1.086692 -0.206197 10 1 0 -1.059508 1.990371 0.244600 11 1 0 -0.249192 1.378533 -1.171097 12 6 0 -1.798889 0.121876 -0.429231 13 1 0 -2.482141 0.422340 -1.205685 14 6 0 -2.049480 -0.985976 0.234700 15 1 0 -2.913196 -1.584052 0.014216 16 1 0 -1.424250 -1.345810 1.029370 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4286485 1.9484767 1.7343251 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 219.1937542026 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) = -231.689587644 A.U. after 12 cycles Convg = 0.9051D-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 0.001367896 0.001004540 0.000718537 2 1 -0.000331444 -0.000053864 -0.000058633 3 1 -0.000093458 -0.000306159 -0.000215578 4 6 -0.000909173 -0.000790838 0.000676431 5 1 -0.000082492 0.000070604 0.000110074 6 6 -0.000468389 -0.000065361 -0.001370376 7 1 -0.000058443 -0.000135396 0.000080116 8 1 0.000271820 -0.000063312 0.000130634 9 6 0.001115961 0.000460425 -0.000289806 10 1 -0.000239258 -0.000020297 0.000350476 11 1 -0.000081206 0.000140680 -0.000099916 12 6 0.000297528 -0.001032073 -0.000851611 13 1 0.000091905 0.000042177 0.000252170 14 6 -0.001564782 0.001451700 0.000172495 15 1 0.000274341 -0.000344844 0.000201689 16 1 0.000409196 -0.000357982 0.000193299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564782 RMS 0.000589569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001264618 RMS 0.000328040 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= 7.22D-01 RLast= 4.63D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00193 0.00244 0.00897 0.01271 0.01592 Eigenvalues --- 0.02649 0.02682 0.02744 0.03219 0.03654 Eigenvalues --- 0.04911 0.05319 0.05600 0.09067 0.09850 Eigenvalues --- 0.12793 0.12966 0.13707 0.15932 0.16002 Eigenvalues --- 0.16007 0.16156 0.16202 0.20423 0.21934 Eigenvalues --- 0.22209 0.27027 0.28519 0.28677 0.36373 Eigenvalues --- 0.36917 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37244 0.37268 0.37464 0.53920 Eigenvalues --- 0.60219 0.810791000.000001000.000001000.00000 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=-5.73972673D-05. Quartic linear search produced a step of -0.13201. Iteration 1 RMS(Cart)= 0.01424476 RMS(Int)= 0.00013637 Iteration 2 RMS(Cart)= 0.00015200 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02888 -0.00010 0.00002 -0.00042 -0.00040 2.02848 R2 2.03150 -0.00009 0.00014 -0.00067 -0.00053 2.03097 R3 2.48571 0.00120 0.00003 0.00273 0.00276 2.48847 R4 2.03109 0.00009 0.00005 -0.00030 -0.00025 2.03084 R5 2.85036 0.00121 0.00026 0.00531 0.00557 2.85594 R6 2.04968 -0.00014 0.00022 -0.00111 -0.00089 2.04879 R7 2.05178 -0.00028 -0.00013 -0.00092 -0.00106 2.05072 R8 2.92284 -0.00033 -0.00014 -0.00076 -0.00089 2.92195 R9 2.05713 -0.00037 0.00019 -0.00170 -0.00151 2.05562 R10 2.05220 -0.00018 0.00013 -0.00110 -0.00097 2.05123 R11 2.86183 0.00052 -0.00057 0.00372 0.00315 2.86499 R12 2.03529 -0.00010 0.00013 -0.00072 -0.00059 2.03470 R13 2.48622 0.00126 -0.00002 0.00277 0.00275 2.48897 R14 2.02854 -0.00002 0.00003 -0.00019 -0.00016 2.02838 R15 2.02817 -0.00032 0.00012 -0.00155 -0.00144 2.02674 A1 2.02577 0.00040 -0.00058 0.00495 0.00437 2.03013 A2 2.12713 -0.00024 0.00039 -0.00277 -0.00238 2.12475 A3 2.13028 -0.00016 0.00019 -0.00217 -0.00198 2.12830 A4 2.09039 0.00003 -0.00029 0.00019 -0.00013 2.09026 A5 2.17213 -0.00020 -0.00027 -0.00264 -0.00293 2.16919 A6 2.02041 0.00016 0.00054 0.00276 0.00327 2.02368 A7 1.90807 0.00001 0.00051 -0.00286 -0.00234 1.90573 A8 1.92676 -0.00032 -0.00006 -0.00072 -0.00078 1.92598 A9 1.95061 0.00040 0.00011 0.00274 0.00285 1.95346 A10 1.86867 0.00006 -0.00036 0.00141 0.00106 1.86973 A11 1.89806 -0.00022 -0.00003 -0.00233 -0.00236 1.89570 A12 1.90963 0.00006 -0.00019 0.00165 0.00146 1.91108 A13 1.90217 0.00008 -0.00022 0.00051 0.00029 1.90246 A14 1.89270 0.00011 -0.00007 0.00005 -0.00002 1.89268 A15 2.02225 -0.00028 0.00015 -0.00085 -0.00070 2.02155 A16 1.85846 0.00000 -0.00034 0.00218 0.00184 1.86030 A17 1.88325 0.00005 0.00050 -0.00239 -0.00189 1.88137 A18 1.89837 0.00006 -0.00007 0.00078 0.00070 1.89908 A19 1.99151 0.00015 -0.00059 0.00225 0.00164 1.99315 A20 2.22213 -0.00029 0.00038 -0.00220 -0.00184 2.22030 A21 2.06905 0.00015 0.00026 0.00025 0.00049 2.06954 A22 2.11619 -0.00026 0.00041 -0.00314 -0.00276 2.11343 A23 2.14719 -0.00016 0.00012 -0.00182 -0.00172 2.14547 A24 2.01974 0.00043 -0.00052 0.00510 0.00455 2.02428 D1 -0.00759 0.00000 0.00047 0.00333 0.00378 -0.00381 D2 -3.12365 -0.00016 0.00168 -0.01197 -0.01028 -3.13393 D3 3.13833 -0.00014 0.00031 -0.00103 -0.00072 3.13760 D4 0.02227 -0.00030 0.00153 -0.01632 -0.01479 0.00748 D5 0.02330 0.00000 -0.02509 0.01379 -0.01129 0.01201 D6 -2.02796 0.00011 -0.02493 0.01421 -0.01071 -2.03867 D7 2.12554 -0.00002 -0.02472 0.01072 -0.01399 2.11155 D8 -3.09368 -0.00015 -0.02390 -0.00092 -0.02483 -3.11851 D9 1.13824 -0.00004 -0.02374 -0.00050 -0.02425 1.11400 D10 -0.99144 -0.00016 -0.02353 -0.00399 -0.02753 -1.01897 D11 -2.90143 -0.00023 -0.00135 -0.01034 -0.01169 -2.91311 D12 -0.88500 -0.00013 -0.00190 -0.00746 -0.00936 -0.89436 D13 1.25461 -0.00016 -0.00194 -0.00700 -0.00894 1.24567 D14 -0.79335 -0.00011 -0.00066 -0.01373 -0.01439 -0.80774 D15 1.22307 -0.00002 -0.00121 -0.01084 -0.01206 1.21101 D16 -2.92050 -0.00005 -0.00126 -0.01038 -0.01164 -2.93214 D17 1.24226 -0.00014 -0.00121 -0.01243 -0.01364 1.22862 D18 -3.02450 -0.00004 -0.00177 -0.00955 -0.01132 -3.03582 D19 -0.88488 -0.00007 -0.00181 -0.00909 -0.01090 -0.89578 D20 -2.92225 0.00005 -0.00359 0.01539 0.01180 -2.91045 D21 0.25400 -0.00020 -0.00590 0.00519 -0.00071 0.25329 D22 1.22375 0.00009 -0.00380 0.01717 0.01337 1.23712 D23 -1.88318 -0.00015 -0.00611 0.00697 0.00086 -1.88233 D24 -0.78564 0.00004 -0.00363 0.01546 0.01184 -0.77380 D25 2.39062 -0.00020 -0.00594 0.00526 -0.00068 2.38994 D26 3.10602 0.00042 0.00247 0.01221 0.01468 3.12070 D27 -0.02261 -0.00020 0.00036 -0.00153 -0.00118 -0.02379 D28 0.00044 0.00017 0.00008 0.00158 0.00167 0.00211 D29 -3.12819 -0.00045 -0.00203 -0.01217 -0.01419 3.14080 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.062779 0.001800 NO RMS Displacement 0.014262 0.001200 NO Predicted change in Energy=-3.413635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250663 0.336956 0.020369 2 1 0 0.377132 0.294937 1.085488 3 1 0 1.060276 0.769160 -0.538919 4 6 0 -0.837330 -0.116861 -0.566478 5 1 0 -1.624129 -0.545727 0.026770 6 6 0 -1.071525 -0.095236 -2.059362 7 1 0 -0.205933 0.335781 -2.549674 8 1 0 -1.921548 0.535416 -2.298923 9 6 0 -1.305189 -1.514102 -2.627728 10 1 0 -1.236176 -1.476852 -3.712684 11 1 0 -0.499449 -2.157151 -2.287873 12 6 0 -2.629610 -2.159212 -2.269596 13 1 0 -2.678199 -3.213907 -2.480736 14 6 0 -3.693302 -1.567877 -1.765958 15 1 0 -4.591863 -2.119915 -1.566028 16 1 0 -3.721631 -0.522294 -1.528858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073423 0.000000 3 H 1.074745 1.824903 0.000000 4 C 1.316840 2.091288 2.094446 0.000000 5 H 2.072201 2.415087 3.042197 1.074673 0.000000 6 C 2.502049 3.484382 2.757445 1.511296 2.204600 7 H 2.610288 3.681852 2.415417 2.129933 3.070244 8 H 3.183866 4.098292 3.470379 2.145311 2.581894 9 C 3.586016 4.459910 3.895104 2.533757 2.843560 10 H 4.408660 5.363250 4.515645 3.450691 3.873115 11 H 3.480118 4.261537 3.748984 2.690753 3.036308 12 C 4.446433 5.130295 5.018552 3.206880 2.981211 13 H 5.238549 5.862166 5.797558 4.079814 3.810228 14 C 4.730139 5.307471 5.437267 3.420640 2.922352 15 H 5.657113 6.128047 6.430271 4.371252 3.717865 16 H 4.349429 4.929759 5.051185 3.067530 2.611521 6 7 8 9 10 6 C 0.000000 7 H 1.084173 0.000000 8 H 1.085197 1.745298 0.000000 9 C 1.546228 2.153259 2.165303 0.000000 10 H 2.160891 2.387390 2.552975 1.087787 0.000000 11 H 2.151972 2.523768 3.045063 1.085464 1.742314 12 C 2.594576 3.489647 2.786257 1.516085 2.118909 13 H 3.533422 4.326331 3.829230 2.190000 2.571865 14 C 3.021337 4.049675 2.801251 2.539414 3.136160 15 H 4.090903 5.121951 3.836470 3.506628 4.035133 16 H 2.736216 3.760118 2.225320 2.833794 3.443511 11 12 13 14 15 11 H 0.000000 12 C 2.130240 0.000000 13 H 2.429173 1.076719 0.000000 14 C 3.289428 1.317107 2.061737 0.000000 15 H 4.155755 2.084944 2.386550 1.073373 0.000000 16 H 3.692062 2.102547 3.039672 1.072503 1.819637 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 2.617113 -0.377882 -0.280595 2 1 0 3.158678 -1.147088 -0.797572 3 1 0 3.186097 0.479887 0.028545 4 6 0 1.326652 -0.481626 -0.039729 5 1 0 0.791090 -1.353594 -0.368008 6 6 0 0.506603 0.568541 0.673492 7 1 0 1.146365 1.404270 0.933670 8 1 0 0.107902 0.170418 1.600955 9 6 0 -0.653798 1.090103 -0.205292 10 1 0 -1.063820 1.990334 0.247198 11 1 0 -0.249542 1.384099 -1.168814 12 6 0 -1.798598 0.121959 -0.430335 13 1 0 -2.476313 0.414403 -1.214237 14 6 0 -2.045164 -0.988305 0.233962 15 1 0 -2.900408 -1.594282 0.002705 16 1 0 -1.416898 -1.345192 1.026538 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3840833 1.9535472 1.7360672 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 219.1332655726 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) = -231.689607029 A.U. after 10 cycles Convg = 0.5871D-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 -0.000520223 -0.000514884 -0.000369042 2 1 0.000102756 -0.000034154 0.000008152 3 1 0.000028561 0.000113548 0.000061526 4 6 0.000012032 0.001064161 0.000008705 5 1 0.000021175 -0.000239112 -0.000100288 6 6 0.000223815 -0.000785009 0.000228380 7 1 0.000136245 0.000169374 -0.000080923 8 1 -0.000003167 0.000103925 0.000116398 9 6 -0.000481032 0.000149576 0.000011739 10 1 0.000131925 0.000062424 -0.000190900 11 1 0.000007471 -0.000121428 -0.000012757 12 6 -0.000077705 0.000271751 0.000813187 13 1 -0.000045208 0.000002866 -0.000280226 14 6 0.000680197 -0.000532391 0.000048306 15 1 -0.000113839 0.000105533 -0.000163183 16 1 -0.000103002 0.000183820 -0.000099076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064161 RMS 0.000312914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000604812 RMS 0.000160282 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= 5.68D-01 RLast= 7.09D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00194 0.00241 0.00878 0.01502 0.01628 Eigenvalues --- 0.02668 0.02700 0.02769 0.03661 0.03704 Eigenvalues --- 0.05058 0.05322 0.05566 0.08956 0.09847 Eigenvalues --- 0.12719 0.13204 0.13752 0.15922 0.16002 Eigenvalues --- 0.16006 0.16163 0.16231 0.20235 0.21851 Eigenvalues --- 0.22129 0.27476 0.28407 0.28856 0.36468 Eigenvalues --- 0.36969 0.37211 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37314 0.37503 0.53938 Eigenvalues --- 0.62861 0.802601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.33244028D-06. Quartic linear search produced a step of -0.29817. Iteration 1 RMS(Cart)= 0.00271030 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00002 0.00012 -0.00008 0.00004 2.02852 R2 2.03097 0.00004 0.00016 -0.00007 0.00009 2.03107 R3 2.48847 -0.00060 -0.00082 0.00013 -0.00069 2.48778 R4 2.03084 0.00002 0.00008 -0.00006 0.00001 2.03085 R5 2.85594 -0.00045 -0.00166 0.00103 -0.00063 2.85530 R6 2.04879 0.00021 0.00026 0.00016 0.00042 2.04921 R7 2.05072 0.00004 0.00032 -0.00017 0.00014 2.05087 R8 2.92195 -0.00016 0.00027 -0.00060 -0.00034 2.92161 R9 2.05562 0.00020 0.00045 -0.00007 0.00038 2.05600 R10 2.05123 0.00007 0.00029 -0.00006 0.00023 2.05146 R11 2.86499 -0.00024 -0.00094 0.00037 -0.00057 2.86442 R12 2.03470 0.00005 0.00017 -0.00003 0.00014 2.03484 R13 2.48897 -0.00057 -0.00082 0.00015 -0.00067 2.48830 R14 2.02838 0.00001 0.00005 -0.00001 0.00004 2.02842 R15 2.02674 0.00016 0.00043 -0.00025 0.00018 2.02692 A1 2.03013 -0.00011 -0.00130 0.00080 -0.00050 2.02964 A2 2.12475 0.00005 0.00071 -0.00050 0.00021 2.12496 A3 2.12830 0.00006 0.00059 -0.00031 0.00029 2.12859 A4 2.09026 0.00008 0.00004 0.00004 0.00007 2.09033 A5 2.16919 0.00007 0.00087 -0.00073 0.00014 2.16933 A6 2.02368 -0.00015 -0.00097 0.00065 -0.00033 2.02334 A7 1.90573 0.00004 0.00070 -0.00053 0.00017 1.90590 A8 1.92598 -0.00019 0.00023 -0.00151 -0.00128 1.92470 A9 1.95346 0.00006 -0.00085 0.00180 0.00095 1.95441 A10 1.86973 -0.00002 -0.00032 -0.00009 -0.00041 1.86932 A11 1.89570 0.00005 0.00070 -0.00044 0.00026 1.89597 A12 1.91108 0.00007 -0.00043 0.00070 0.00027 1.91135 A13 1.90246 -0.00010 -0.00009 -0.00036 -0.00045 1.90201 A14 1.89268 0.00016 0.00001 0.00034 0.00035 1.89303 A15 2.02155 -0.00012 0.00021 0.00043 0.00064 2.02219 A16 1.86030 -0.00004 -0.00055 0.00005 -0.00050 1.85980 A17 1.88137 0.00021 0.00056 -0.00005 0.00051 1.88188 A18 1.89908 -0.00011 -0.00021 -0.00044 -0.00065 1.89843 A19 1.99315 -0.00004 -0.00049 -0.00030 -0.00079 1.99236 A20 2.22030 -0.00004 0.00055 0.00003 0.00057 2.22087 A21 2.06954 0.00007 -0.00015 0.00018 0.00003 2.06956 A22 2.11343 0.00008 0.00082 -0.00062 0.00021 2.11363 A23 2.14547 0.00001 0.00051 -0.00029 0.00023 2.14570 A24 2.02428 -0.00009 -0.00136 0.00092 -0.00044 2.02385 D1 -0.00381 -0.00004 -0.00113 -0.00235 -0.00348 -0.00729 D2 -3.13393 0.00017 0.00307 0.00310 0.00616 -3.12777 D3 3.13760 -0.00003 0.00022 -0.00364 -0.00343 3.13418 D4 0.00748 0.00019 0.00441 0.00180 0.00621 0.01369 D5 0.01201 -0.00017 0.00337 -0.01041 -0.00704 0.00497 D6 -2.03867 -0.00005 0.00319 -0.00909 -0.00590 -2.04457 D7 2.11155 -0.00004 0.00417 -0.01016 -0.00599 2.10556 D8 -3.11851 0.00003 0.00740 -0.00514 0.00226 -3.11624 D9 1.11400 0.00015 0.00723 -0.00383 0.00341 1.11740 D10 -1.01897 0.00017 0.00821 -0.00490 0.00331 -1.01566 D11 -2.91311 -0.00010 0.00348 -0.00702 -0.00353 -2.91665 D12 -0.89436 -0.00011 0.00279 -0.00697 -0.00418 -0.89854 D13 1.24567 -0.00021 0.00267 -0.00698 -0.00431 1.24136 D14 -0.80774 0.00003 0.00429 -0.00684 -0.00255 -0.81029 D15 1.21101 0.00001 0.00360 -0.00679 -0.00319 1.20782 D16 -2.93214 -0.00009 0.00347 -0.00679 -0.00332 -2.93547 D17 1.22862 0.00006 0.00407 -0.00681 -0.00274 1.22588 D18 -3.03582 0.00005 0.00337 -0.00676 -0.00338 -3.03920 D19 -0.89578 -0.00005 0.00325 -0.00677 -0.00352 -0.89930 D20 -2.91045 -0.00016 -0.00352 -0.00309 -0.00661 -2.91706 D21 0.25329 0.00001 0.00021 0.00194 0.00216 0.25544 D22 1.23712 -0.00011 -0.00399 -0.00288 -0.00686 1.23026 D23 -1.88233 0.00006 -0.00026 0.00216 0.00190 -1.88043 D24 -0.77380 -0.00011 -0.00353 -0.00268 -0.00621 -0.78001 D25 2.38994 0.00006 0.00020 0.00235 0.00255 2.39249 D26 3.12070 -0.00027 -0.00438 -0.00338 -0.00776 3.11294 D27 -0.02379 0.00005 0.00035 -0.00147 -0.00112 -0.02491 D28 0.00211 -0.00009 -0.00050 0.00186 0.00136 0.00347 D29 3.14080 0.00022 0.00423 0.00376 0.00800 -3.13439 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.008445 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-7.925638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250054 0.335784 0.019997 2 1 0 0.376864 0.291447 1.085002 3 1 0 1.061446 0.765764 -0.538521 4 6 0 -0.839661 -0.112392 -0.567172 5 1 0 -1.626724 -0.542023 0.025185 6 6 0 -1.071138 -0.094214 -2.060187 7 1 0 -0.204624 0.335845 -2.550201 8 1 0 -1.920327 0.537033 -2.301477 9 6 0 -1.305236 -1.513526 -2.626770 10 1 0 -1.237624 -1.476845 -3.712035 11 1 0 -0.498595 -2.156262 -2.288078 12 6 0 -2.628066 -2.159663 -2.265895 13 1 0 -2.677414 -3.213276 -2.482571 14 6 0 -3.692289 -1.569546 -1.762880 15 1 0 -4.591981 -2.121397 -1.567465 16 1 0 -3.722499 -0.523613 -1.527120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073444 0.000000 3 H 1.074794 1.824680 0.000000 4 C 1.316476 2.091100 2.094323 0.000000 5 H 2.071924 2.415005 3.042093 1.074680 0.000000 6 C 2.501522 3.483914 2.757344 1.510961 2.204083 7 H 2.610105 3.681684 2.415495 2.129928 3.070119 8 H 3.184383 4.099468 3.471499 2.144156 2.581457 9 C 3.583888 4.456977 3.893216 2.534143 2.842540 10 H 4.407593 5.361435 4.515109 3.451125 3.871963 11 H 3.478216 4.258566 3.746053 2.693557 3.038030 12 C 4.442537 5.125042 5.015421 3.205522 2.978001 13 H 5.237246 5.859972 5.795789 4.081859 3.811611 14 C 4.727684 5.303935 5.436057 3.419137 2.918824 15 H 5.657127 6.127546 6.430837 4.372253 3.718024 16 H 4.348945 4.928720 5.052322 3.066164 2.608115 6 7 8 9 10 6 C 0.000000 7 H 1.084395 0.000000 8 H 1.085272 1.745273 0.000000 9 C 1.546049 2.153459 2.165397 0.000000 10 H 2.160553 2.388052 2.551756 1.087988 0.000000 11 H 2.152159 2.523039 3.045544 1.085584 1.742247 12 C 2.594691 3.490195 2.788248 1.515784 2.119172 13 H 3.533706 4.326144 3.830247 2.189250 2.569002 14 C 3.022487 4.051443 2.804926 2.539185 3.135790 15 H 4.092503 5.123740 3.839760 3.506327 4.033155 16 H 2.738295 3.763085 2.229893 2.834134 3.443415 11 12 13 14 15 11 H 0.000000 12 C 2.129589 0.000000 13 H 2.429477 1.076793 0.000000 14 C 3.289339 1.316751 2.061498 0.000000 15 H 4.156478 2.084762 2.386459 1.073394 0.000000 16 H 3.692988 2.102435 3.039634 1.072600 1.819489 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 2.615110 -0.378605 -0.282591 2 1 0 3.154992 -1.147809 -0.801374 3 1 0 3.185157 0.479879 0.022748 4 6 0 1.326293 -0.483155 -0.035348 5 1 0 0.789145 -1.354453 -0.362836 6 6 0 0.507303 0.570094 0.673824 7 1 0 1.147913 1.406164 0.931732 8 1 0 0.109166 0.174611 1.602745 9 6 0 -0.653182 1.089926 -0.205560 10 1 0 -1.063967 1.990180 0.246674 11 1 0 -0.249097 1.384447 -1.169129 12 6 0 -1.796722 0.121026 -0.431720 13 1 0 -2.477237 0.417021 -1.211957 14 6 0 -2.044665 -0.988279 0.232961 15 1 0 -2.903052 -1.591125 0.005097 16 1 0 -1.417843 -1.344954 1.026905 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3770931 1.9552464 1.7373180 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 219.1613900769 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) = -231.689614017 A.U. after 9 cycles Convg = 0.5537D-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 -0.000147308 -0.000135163 -0.000099095 2 1 0.000029942 0.000050806 0.000014606 3 1 0.000005231 0.000065200 0.000038453 4 6 0.000123631 -0.000087020 -0.000113116 5 1 -0.000075315 0.000024854 -0.000049952 6 6 0.000033404 -0.000142332 0.000123401 7 1 0.000030160 0.000067631 -0.000020765 8 1 -0.000042993 0.000021660 -0.000042901 9 6 -0.000106568 0.000046644 0.000233232 10 1 0.000007222 0.000025218 -0.000051270 11 1 0.000038292 -0.000000897 -0.000001725 12 6 -0.000098349 0.000110313 -0.000142789 13 1 0.000042580 -0.000037372 0.000071141 14 6 0.000157912 -0.000149051 -0.000087826 15 1 -0.000018006 0.000041652 0.000037755 16 1 0.000020165 0.000097859 0.000090850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233232 RMS 0.000085410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215420 RMS 0.000076703 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 8.82D-01 RLast= 2.52D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00196 0.00246 0.00851 0.01509 0.01874 Eigenvalues --- 0.02685 0.02748 0.02767 0.03648 0.04141 Eigenvalues --- 0.05007 0.05326 0.05489 0.08978 0.09864 Eigenvalues --- 0.12884 0.13657 0.13886 0.15899 0.16003 Eigenvalues --- 0.16006 0.16154 0.16182 0.20490 0.21853 Eigenvalues --- 0.22483 0.27384 0.28253 0.28830 0.36478 Eigenvalues --- 0.36944 0.37205 0.37211 0.37230 0.37230 Eigenvalues --- 0.37234 0.37252 0.37278 0.37514 0.53908 Eigenvalues --- 0.62076 0.796011000.000001000.000001000.00000 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=-1.48398020D-06. Quartic linear search produced a step of -0.10590. Iteration 1 RMS(Cart)= 0.00175494 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 0.00002 0.00000 0.00005 0.00005 2.02856 R2 2.03107 0.00001 -0.00001 0.00005 0.00004 2.03111 R3 2.48778 -0.00012 0.00007 -0.00034 -0.00027 2.48751 R4 2.03085 0.00002 0.00000 -0.00002 -0.00002 2.03083 R5 2.85530 -0.00022 0.00007 -0.00072 -0.00065 2.85465 R6 2.04921 0.00006 -0.00004 0.00024 0.00020 2.04941 R7 2.05087 0.00006 -0.00001 0.00019 0.00017 2.05104 R8 2.92161 -0.00018 0.00004 -0.00045 -0.00042 2.92119 R9 2.05600 0.00005 -0.00004 0.00022 0.00018 2.05618 R10 2.05146 0.00003 -0.00002 0.00014 0.00011 2.05157 R11 2.86442 -0.00013 0.00006 -0.00029 -0.00023 2.86419 R12 2.03484 0.00002 -0.00001 0.00008 0.00007 2.03491 R13 2.48830 -0.00012 0.00007 -0.00032 -0.00025 2.48805 R14 2.02842 0.00000 0.00000 0.00002 0.00001 2.02843 R15 2.02692 0.00011 -0.00002 0.00020 0.00018 2.02710 A1 2.02964 -0.00006 0.00005 -0.00049 -0.00044 2.02920 A2 2.12496 0.00003 -0.00002 0.00024 0.00022 2.12518 A3 2.12859 0.00003 -0.00003 0.00025 0.00022 2.12881 A4 2.09033 0.00005 -0.00001 0.00021 0.00020 2.09053 A5 2.16933 0.00006 -0.00001 0.00025 0.00024 2.16957 A6 2.02334 -0.00011 0.00004 -0.00045 -0.00041 2.02293 A7 1.90590 0.00007 -0.00002 0.00014 0.00012 1.90602 A8 1.92470 0.00005 0.00014 -0.00014 -0.00001 1.92469 A9 1.95441 -0.00018 -0.00010 -0.00006 -0.00016 1.95425 A10 1.86932 -0.00004 0.00004 -0.00028 -0.00023 1.86909 A11 1.89597 0.00010 -0.00003 0.00057 0.00054 1.89651 A12 1.91135 0.00000 -0.00003 -0.00023 -0.00026 1.91110 A13 1.90201 0.00001 0.00005 -0.00035 -0.00030 1.90171 A14 1.89303 0.00007 -0.00004 0.00002 -0.00002 1.89301 A15 2.02219 -0.00021 -0.00007 0.00036 0.00029 2.02248 A16 1.85980 -0.00002 0.00005 -0.00021 -0.00016 1.85964 A17 1.88188 0.00010 -0.00005 0.00001 -0.00004 1.88183 A18 1.89843 0.00005 0.00007 0.00013 0.00020 1.89863 A19 1.99236 0.00007 0.00008 -0.00018 -0.00010 1.99226 A20 2.22087 -0.00018 -0.00006 0.00012 0.00006 2.22093 A21 2.06956 0.00011 0.00000 0.00009 0.00009 2.06965 A22 2.11363 0.00008 -0.00002 0.00037 0.00035 2.11398 A23 2.14570 -0.00004 -0.00002 0.00005 0.00003 2.14572 A24 2.02385 -0.00004 0.00005 -0.00042 -0.00038 2.02347 D1 -0.00729 -0.00001 0.00037 -0.00030 0.00007 -0.00722 D2 -3.12777 -0.00005 -0.00065 -0.00103 -0.00168 -3.12945 D3 3.13418 0.00007 0.00036 0.00219 0.00255 3.13673 D4 0.01369 0.00003 -0.00066 0.00146 0.00080 0.01450 D5 0.00497 0.00002 0.00075 0.00218 0.00292 0.00790 D6 -2.04457 0.00000 0.00062 0.00252 0.00314 -2.04143 D7 2.10556 0.00008 0.00063 0.00295 0.00358 2.10914 D8 -3.11624 -0.00002 -0.00024 0.00147 0.00123 -3.11502 D9 1.11740 -0.00004 -0.00036 0.00180 0.00144 1.11884 D10 -1.01566 0.00004 -0.00035 0.00224 0.00189 -1.01377 D11 -2.91665 -0.00006 0.00037 -0.00085 -0.00047 -2.91712 D12 -0.89854 -0.00005 0.00044 -0.00128 -0.00084 -0.89938 D13 1.24136 -0.00006 0.00046 -0.00084 -0.00038 1.24098 D14 -0.81029 -0.00002 0.00027 -0.00033 -0.00006 -0.81035 D15 1.20782 0.00000 0.00034 -0.00076 -0.00042 1.20740 D16 -2.93547 -0.00002 0.00035 -0.00032 0.00003 -2.93543 D17 1.22588 -0.00001 0.00029 -0.00046 -0.00017 1.22571 D18 -3.03920 0.00001 0.00036 -0.00089 -0.00054 -3.03974 D19 -0.89930 -0.00001 0.00037 -0.00046 -0.00008 -0.89938 D20 -2.91706 0.00000 0.00070 0.00010 0.00080 -2.91626 D21 0.25544 -0.00008 -0.00023 -0.00094 -0.00117 0.25427 D22 1.23026 0.00004 0.00073 0.00030 0.00103 1.23128 D23 -1.88043 -0.00003 -0.00020 -0.00074 -0.00094 -1.88137 D24 -0.78001 -0.00001 0.00066 0.00048 0.00114 -0.77887 D25 2.39249 -0.00008 -0.00027 -0.00056 -0.00083 2.39166 D26 3.11294 0.00006 0.00082 0.00033 0.00116 3.11410 D27 -0.02491 -0.00002 0.00012 0.00049 0.00061 -0.02430 D28 0.00347 -0.00002 -0.00014 -0.00074 -0.00089 0.00258 D29 -3.13439 -0.00010 -0.00085 -0.00059 -0.00144 -3.13582 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.007000 0.001800 NO RMS Displacement 0.001756 0.001200 NO Predicted change in Energy=-8.414169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249231 0.336213 0.020269 2 1 0 0.375239 0.292632 1.085426 3 1 0 1.059627 0.769468 -0.537206 4 6 0 -0.838981 -0.114054 -0.567767 5 1 0 -1.626036 -0.544787 0.023783 6 6 0 -1.070103 -0.095143 -2.060480 7 1 0 -0.203303 0.334826 -2.550301 8 1 0 -1.918944 0.536756 -2.301694 9 6 0 -1.305494 -1.513917 -2.627273 10 1 0 -1.238068 -1.476699 -3.712625 11 1 0 -0.499048 -2.157338 -2.289225 12 6 0 -2.628600 -2.159300 -2.266572 13 1 0 -2.678252 -3.212998 -2.482944 14 6 0 -3.691935 -1.569036 -1.762196 15 1 0 -4.591815 -2.120298 -1.565946 16 1 0 -3.721333 -0.523209 -1.525437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073469 0.000000 3 H 1.074816 1.824471 0.000000 4 C 1.316333 2.091117 2.094339 0.000000 5 H 2.071907 2.415255 3.042163 1.074671 0.000000 6 C 2.501245 3.483691 2.757474 1.510618 2.203496 7 H 2.610100 3.681712 2.415876 2.129794 3.069820 8 H 3.183193 4.098225 3.469792 2.143916 2.581351 9 C 3.584638 4.457871 3.895642 2.533538 2.840784 10 H 4.408311 5.362330 4.517516 3.450536 3.870365 11 H 3.480155 4.260867 3.750364 2.693321 3.036515 12 C 4.442875 5.125515 5.017111 3.204950 2.976158 13 H 5.237665 5.860590 5.798075 4.080965 3.809224 14 C 4.726515 5.302515 5.435673 3.418037 2.916633 15 H 5.655639 6.125653 6.430229 4.370942 3.715551 16 H 4.346630 4.925861 5.050266 3.064717 2.605920 6 7 8 9 10 6 C 0.000000 7 H 1.084500 0.000000 8 H 1.085363 1.745281 0.000000 9 C 1.545828 2.153741 2.165083 0.000000 10 H 2.160206 2.388170 2.551141 1.088081 0.000000 11 H 2.151993 2.523194 3.045391 1.085644 1.742266 12 C 2.594635 3.490449 2.788111 1.515662 2.119102 13 H 3.533503 4.326311 3.830151 2.189103 2.569238 14 C 3.022472 4.051710 2.805159 2.538995 3.135947 15 H 4.092465 5.124024 3.839987 3.506282 4.033617 16 H 2.738345 3.763390 2.230405 2.834047 3.443768 11 12 13 14 15 11 H 0.000000 12 C 2.129674 0.000000 13 H 2.429172 1.076830 0.000000 14 C 3.289132 1.316620 2.061466 0.000000 15 H 4.156350 2.084852 2.386755 1.073400 0.000000 16 H 3.692813 2.102413 3.039705 1.072694 1.819361 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 2.615000 -0.379276 -0.281932 2 1 0 3.154830 -1.149288 -0.799617 3 1 0 3.186390 0.477504 0.025758 4 6 0 1.325835 -0.482034 -0.036519 5 1 0 0.787859 -1.352710 -0.364275 6 6 0 0.507518 0.571218 0.672694 7 1 0 1.148280 1.407487 0.930022 8 1 0 0.110108 0.176056 1.602169 9 6 0 -0.653836 1.089924 -0.205818 10 1 0 -1.064610 1.990166 0.246676 11 1 0 -0.250622 1.384659 -1.169754 12 6 0 -1.797148 0.120664 -0.430778 13 1 0 -2.477873 0.415890 -1.211173 14 6 0 -2.043586 -0.989028 0.233557 15 1 0 -2.901367 -1.592925 0.006166 16 1 0 -1.415696 -1.345650 1.026809 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3772054 1.9558690 1.7374070 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 219.1785584762 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) = -231.689614907 A.U. after 8 cycles Convg = 0.6168D-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 -0.000017336 0.000098868 0.000041357 2 1 0.000020551 -0.000018011 -0.000000205 3 1 0.000022297 -0.000038965 0.000001327 4 6 -0.000056961 -0.000016834 -0.000019736 5 1 -0.000018483 -0.000045877 -0.000011096 6 6 -0.000019368 -0.000018195 -0.000006288 7 1 -0.000019766 -0.000010749 -0.000012373 8 1 -0.000011034 0.000006423 -0.000012058 9 6 0.000027859 0.000017313 -0.000022725 10 1 0.000007463 -0.000005503 -0.000003652 11 1 -0.000014777 -0.000004234 -0.000002151 12 6 0.000056023 -0.000054369 -0.000013155 13 1 0.000008122 0.000004973 0.000005181 14 6 -0.000012497 0.000026602 0.000009550 15 1 -0.000002361 0.000012428 0.000005913 16 1 0.000030269 0.000046130 0.000040112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098868 RMS 0.000027715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255769 RMS 0.000053953 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= 1.06D+00 RLast= 7.93D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00189 0.00243 0.00815 0.01456 0.01867 Eigenvalues --- 0.02696 0.02732 0.03374 0.03735 0.04156 Eigenvalues --- 0.04821 0.05303 0.05409 0.08965 0.09906 Eigenvalues --- 0.12848 0.13651 0.13785 0.15926 0.15969 Eigenvalues --- 0.16006 0.16014 0.16192 0.20468 0.21739 Eigenvalues --- 0.22616 0.27611 0.28215 0.29421 0.36547 Eigenvalues --- 0.36670 0.37162 0.37214 0.37230 0.37230 Eigenvalues --- 0.37236 0.37258 0.37315 0.37528 0.53100 Eigenvalues --- 0.55555 0.732831000.000001000.000001000.00000 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=-5.87234808D-07. Quartic linear search produced a step of 0.06089. Iteration 1 RMS(Cart)= 0.00138852 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00000 0.00000 0.00002 0.00002 2.02858 R2 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 R3 2.48751 0.00005 -0.00002 -0.00004 -0.00005 2.48746 R4 2.03083 0.00003 0.00000 -0.00001 -0.00001 2.03082 R5 2.85465 0.00000 -0.00004 -0.00004 -0.00008 2.85457 R6 2.04941 -0.00001 0.00001 0.00005 0.00006 2.04947 R7 2.05104 0.00002 0.00001 0.00010 0.00011 2.05115 R8 2.92119 -0.00006 -0.00003 -0.00026 -0.00028 2.92091 R9 2.05618 0.00000 0.00001 0.00008 0.00009 2.05627 R10 2.05157 -0.00001 0.00001 0.00001 0.00002 2.05159 R11 2.86419 -0.00007 -0.00001 -0.00005 -0.00007 2.86412 R12 2.03491 -0.00001 0.00000 -0.00001 0.00000 2.03491 R13 2.48805 0.00005 -0.00002 -0.00002 -0.00004 2.48801 R14 2.02843 0.00000 0.00000 0.00000 0.00000 2.02843 R15 2.02710 0.00005 0.00001 0.00007 0.00008 2.02718 A1 2.02920 -0.00001 -0.00003 -0.00014 -0.00017 2.02903 A2 2.12518 0.00001 0.00001 0.00009 0.00011 2.12528 A3 2.12881 0.00000 0.00001 0.00005 0.00006 2.12887 A4 2.09053 0.00001 0.00001 0.00004 0.00005 2.09058 A5 2.16957 0.00004 0.00001 0.00013 0.00014 2.16971 A6 2.02293 -0.00005 -0.00002 -0.00017 -0.00020 2.02274 A7 1.90602 0.00006 0.00001 0.00006 0.00007 1.90609 A8 1.92469 0.00000 0.00000 0.00000 0.00000 1.92469 A9 1.95425 -0.00007 -0.00001 0.00013 0.00012 1.95436 A10 1.86909 -0.00001 -0.00001 -0.00018 -0.00019 1.86890 A11 1.89651 0.00002 0.00003 0.00012 0.00015 1.89666 A12 1.91110 0.00001 -0.00002 -0.00014 -0.00015 1.91094 A13 1.90171 0.00005 -0.00002 0.00004 0.00002 1.90174 A14 1.89301 0.00010 0.00000 0.00008 0.00008 1.89309 A15 2.02248 -0.00026 0.00002 -0.00011 -0.00010 2.02239 A16 1.85964 -0.00003 -0.00001 -0.00007 -0.00008 1.85955 A17 1.88183 0.00011 0.00000 0.00003 0.00003 1.88186 A18 1.89863 0.00005 0.00001 0.00003 0.00004 1.89867 A19 1.99226 0.00008 -0.00001 0.00007 0.00006 1.99232 A20 2.22093 -0.00018 0.00000 -0.00020 -0.00020 2.22073 A21 2.06965 0.00010 0.00001 0.00015 0.00015 2.06981 A22 2.11398 0.00003 0.00002 0.00017 0.00019 2.11418 A23 2.14572 -0.00004 0.00000 -0.00009 -0.00009 2.14564 A24 2.02347 0.00000 -0.00002 -0.00008 -0.00010 2.02337 D1 -0.00722 0.00002 0.00000 0.00045 0.00046 -0.00676 D2 -3.12945 0.00003 -0.00010 0.00077 0.00067 -3.12878 D3 3.13673 -0.00004 0.00016 -0.00119 -0.00103 3.13570 D4 0.01450 -0.00003 0.00005 -0.00086 -0.00082 0.01368 D5 0.00790 0.00001 0.00018 0.00173 0.00191 0.00981 D6 -2.04143 -0.00002 0.00019 0.00191 0.00210 -2.03933 D7 2.10914 0.00002 0.00022 0.00200 0.00221 2.11136 D8 -3.11502 0.00001 0.00007 0.00204 0.00211 -3.11290 D9 1.11884 -0.00001 0.00009 0.00222 0.00230 1.12115 D10 -1.01377 0.00003 0.00011 0.00230 0.00242 -1.01135 D11 -2.91712 -0.00006 -0.00003 -0.00039 -0.00042 -2.91754 D12 -0.89938 -0.00002 -0.00005 -0.00041 -0.00046 -0.89984 D13 1.24098 -0.00006 -0.00002 -0.00039 -0.00042 1.24056 D14 -0.81035 -0.00002 0.00000 -0.00016 -0.00017 -0.81051 D15 1.20740 0.00002 -0.00003 -0.00018 -0.00021 1.20719 D16 -2.93543 -0.00002 0.00000 -0.00016 -0.00016 -2.93559 D17 1.22571 -0.00002 -0.00001 -0.00038 -0.00039 1.22531 D18 -3.03974 0.00002 -0.00003 -0.00040 -0.00044 -3.04017 D19 -0.89938 -0.00002 -0.00001 -0.00038 -0.00039 -0.89977 D20 -2.91626 -0.00002 0.00005 -0.00062 -0.00057 -2.91683 D21 0.25427 -0.00004 -0.00007 -0.00115 -0.00122 0.25305 D22 1.23128 0.00001 0.00006 -0.00062 -0.00055 1.23073 D23 -1.88137 -0.00001 -0.00006 -0.00115 -0.00121 -1.88258 D24 -0.77887 -0.00003 0.00007 -0.00056 -0.00050 -0.77937 D25 2.39166 -0.00005 -0.00005 -0.00110 -0.00115 2.39051 D26 3.11410 0.00001 0.00007 0.00024 0.00031 3.11441 D27 -0.02430 -0.00002 0.00004 -0.00017 -0.00013 -0.02444 D28 0.00258 -0.00001 -0.00005 -0.00031 -0.00037 0.00222 D29 -3.13582 -0.00004 -0.00009 -0.00072 -0.00081 -3.13663 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004441 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-2.965597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248062 0.337284 0.020590 2 1 0 0.373980 0.293076 1.085743 3 1 0 1.058337 0.771461 -0.536354 4 6 0 -0.839054 -0.114667 -0.568118 5 1 0 -1.625596 -0.547137 0.022838 6 6 0 -1.069655 -0.095770 -2.060867 7 1 0 -0.202631 0.334063 -2.550484 8 1 0 -1.918251 0.536432 -2.302422 9 6 0 -1.305485 -1.514275 -2.627739 10 1 0 -1.238090 -1.476991 -3.713139 11 1 0 -0.499230 -2.158045 -2.289861 12 6 0 -2.628788 -2.159146 -2.266993 13 1 0 -2.679122 -3.212698 -2.483910 14 6 0 -3.691281 -1.568507 -1.761337 15 1 0 -4.591510 -2.119084 -1.564774 16 1 0 -3.719500 -0.522880 -1.523362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073480 0.000000 3 H 1.074821 1.824389 0.000000 4 C 1.316305 2.091163 2.094355 0.000000 5 H 2.071907 2.415374 3.042185 1.074666 0.000000 6 C 2.501276 3.483740 2.757640 1.510575 2.203322 7 H 2.610279 3.681889 2.416211 2.129828 3.069744 8 H 3.182602 4.097952 3.469050 2.143923 2.581977 9 C 3.585447 4.458371 3.896939 2.533476 2.839609 10 H 4.409192 5.362945 4.518968 3.450553 3.869407 11 H 3.481853 4.262064 3.752706 2.693562 3.035177 12 C 4.443137 5.125509 5.017813 3.204562 2.974608 13 H 5.238635 5.861255 5.799577 4.080920 3.807744 14 C 4.725011 5.300727 5.434602 3.416522 2.914367 15 H 5.654076 6.123712 6.429126 4.369432 3.713243 16 H 4.343412 4.922377 5.047497 3.062042 2.603029 6 7 8 9 10 6 C 0.000000 7 H 1.084533 0.000000 8 H 1.085422 1.745233 0.000000 9 C 1.545677 2.153743 2.164882 0.000000 10 H 2.160126 2.388275 2.550806 1.088129 0.000000 11 H 2.151930 2.523192 3.045322 1.085656 1.742260 12 C 2.594398 3.490371 2.787877 1.515627 2.119129 13 H 3.533354 4.326309 3.829861 2.189110 2.569096 14 C 3.021853 4.051321 2.804849 2.538822 3.136248 15 H 4.091866 5.123652 3.839558 3.506229 4.034003 16 H 2.737337 3.762672 2.230152 2.833722 3.444248 11 12 13 14 15 11 H 0.000000 12 C 2.129680 0.000000 13 H 2.429378 1.076828 0.000000 14 C 3.288781 1.316600 2.061539 0.000000 15 H 4.156203 2.084945 2.387054 1.073398 0.000000 16 H 3.692075 2.102381 3.039762 1.072736 1.819335 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 2.614936 -0.379708 -0.281231 2 1 0 3.154487 -1.149610 -0.799395 3 1 0 3.186774 0.476648 0.026823 4 6 0 1.325471 -0.481366 -0.037088 5 1 0 0.786880 -1.351215 -0.366010 6 6 0 0.507354 0.572104 0.671940 7 1 0 1.148117 1.408577 0.928743 8 1 0 0.110414 0.177346 1.601857 9 6 0 -0.654523 1.090126 -0.206020 10 1 0 -1.065469 1.990333 0.246501 11 1 0 -0.251968 1.384899 -1.170233 12 6 0 -1.797466 0.120293 -0.430136 13 1 0 -2.479083 0.415227 -1.209861 14 6 0 -2.042099 -0.989950 0.233906 15 1 0 -2.899516 -1.594671 0.007339 16 1 0 -1.412669 -1.346530 1.026011 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3754388 1.9566624 1.7376208 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 219.1904749500 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) = -231.689615311 A.U. after 8 cycles Convg = 0.6159D-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 0.000083676 0.000011937 0.000048808 2 1 -0.000014578 0.000012508 -0.000002827 3 1 -0.000005257 0.000002366 -0.000005327 4 6 -0.000083890 -0.000043168 -0.000008534 5 1 -0.000018411 -0.000020108 0.000009704 6 6 -0.000029075 0.000099573 -0.000048933 7 1 -0.000027974 -0.000029167 0.000000368 8 1 0.000010238 -0.000008870 0.000006769 9 6 0.000058091 -0.000033476 -0.000082798 10 1 0.000003030 -0.000004409 0.000028573 11 1 -0.000019783 -0.000009313 0.000001758 12 6 0.000078163 -0.000073115 0.000024106 13 1 -0.000009434 0.000013356 -0.000022934 14 6 -0.000046373 0.000066317 0.000049421 15 1 0.000003989 -0.000002749 -0.000003710 16 1 0.000017587 0.000018318 0.000005554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099573 RMS 0.000038189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193267 RMS 0.000040162 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 1.36D+00 RLast= 6.22D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00183 0.00224 0.00642 0.01492 0.01888 Eigenvalues --- 0.02691 0.02780 0.03607 0.04089 0.04317 Eigenvalues --- 0.04773 0.05283 0.05438 0.09027 0.09922 Eigenvalues --- 0.12824 0.13539 0.14317 0.15926 0.16003 Eigenvalues --- 0.16008 0.16030 0.16287 0.20383 0.21854 Eigenvalues --- 0.22530 0.26442 0.28693 0.31348 0.34905 Eigenvalues --- 0.36905 0.37181 0.37213 0.37230 0.37231 Eigenvalues --- 0.37258 0.37281 0.37483 0.37801 0.40291 Eigenvalues --- 0.54111 0.690371000.000001000.000001000.00000 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=-5.45927409D-07. Quartic linear search produced a step of 0.56661. Iteration 1 RMS(Cart)= 0.00272290 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00001 0.00001 0.00000 0.00001 2.02859 R2 2.03112 0.00000 0.00001 0.00000 0.00001 2.03113 R3 2.48746 0.00008 -0.00003 0.00001 -0.00002 2.48744 R4 2.03082 0.00003 -0.00001 0.00001 0.00001 2.03083 R5 2.85457 0.00004 -0.00005 0.00014 0.00010 2.85467 R6 2.04947 -0.00003 0.00003 -0.00002 0.00001 2.04948 R7 2.05115 -0.00001 0.00006 0.00003 0.00010 2.05125 R8 2.92091 0.00001 -0.00016 -0.00009 -0.00025 2.92066 R9 2.05627 -0.00003 0.00005 -0.00001 0.00004 2.05631 R10 2.05159 -0.00001 0.00001 0.00002 0.00003 2.05162 R11 2.86412 -0.00004 -0.00004 0.00001 -0.00002 2.86409 R12 2.03491 -0.00001 0.00000 -0.00003 -0.00003 2.03488 R13 2.48801 0.00008 -0.00002 0.00003 0.00001 2.48802 R14 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R15 2.02718 0.00002 0.00004 0.00001 0.00005 2.02723 A1 2.02903 0.00001 -0.00010 0.00001 -0.00009 2.02894 A2 2.12528 -0.00001 0.00006 -0.00001 0.00005 2.12534 A3 2.12887 0.00000 0.00004 0.00000 0.00003 2.12891 A4 2.09058 0.00000 0.00003 -0.00002 0.00001 2.09059 A5 2.16971 0.00001 0.00008 0.00001 0.00009 2.16980 A6 2.02274 -0.00001 -0.00011 0.00003 -0.00008 2.02266 A7 1.90609 0.00005 0.00004 0.00002 0.00005 1.90614 A8 1.92469 0.00000 0.00000 0.00001 0.00001 1.92470 A9 1.95436 -0.00007 0.00007 0.00007 0.00013 1.95450 A10 1.86890 -0.00001 -0.00011 -0.00007 -0.00018 1.86872 A11 1.89666 0.00000 0.00008 -0.00002 0.00006 1.89672 A12 1.91094 0.00002 -0.00009 0.00000 -0.00009 1.91085 A13 1.90174 0.00004 0.00001 0.00005 0.00006 1.90179 A14 1.89309 0.00008 0.00005 0.00023 0.00028 1.89337 A15 2.02239 -0.00019 -0.00005 -0.00023 -0.00029 2.02210 A16 1.85955 -0.00002 -0.00005 -0.00001 -0.00005 1.85950 A17 1.88186 0.00008 0.00002 0.00004 0.00006 1.88192 A18 1.89867 0.00003 0.00002 -0.00007 -0.00005 1.89862 A19 1.99232 0.00006 0.00003 0.00007 0.00010 1.99242 A20 2.22073 -0.00011 -0.00011 -0.00019 -0.00031 2.22042 A21 2.06981 0.00006 0.00009 0.00011 0.00020 2.07001 A22 2.11418 0.00000 0.00011 0.00003 0.00014 2.11432 A23 2.14564 -0.00002 -0.00005 -0.00007 -0.00012 2.14551 A24 2.02337 0.00001 -0.00006 0.00004 -0.00002 2.02335 D1 -0.00676 -0.00001 0.00026 -0.00050 -0.00024 -0.00700 D2 -3.12878 -0.00002 0.00038 -0.00136 -0.00098 -3.12976 D3 3.13570 0.00000 -0.00058 0.00096 0.00038 3.13608 D4 0.01368 0.00000 -0.00046 0.00010 -0.00036 0.01332 D5 0.00981 0.00001 0.00108 0.00181 0.00289 0.01270 D6 -2.03933 -0.00001 0.00119 0.00189 0.00308 -2.03625 D7 2.11136 0.00001 0.00125 0.00184 0.00310 2.11445 D8 -3.11290 0.00001 0.00120 0.00098 0.00218 -3.11072 D9 1.12115 -0.00001 0.00131 0.00106 0.00237 1.12351 D10 -1.01135 0.00001 0.00137 0.00101 0.00239 -1.00897 D11 -2.91754 -0.00004 -0.00024 -0.00058 -0.00082 -2.91836 D12 -0.89984 -0.00001 -0.00026 -0.00044 -0.00070 -0.90054 D13 1.24056 -0.00004 -0.00024 -0.00051 -0.00074 1.23982 D14 -0.81051 -0.00002 -0.00010 -0.00053 -0.00063 -0.81114 D15 1.20719 0.00002 -0.00012 -0.00039 -0.00051 1.20668 D16 -2.93559 -0.00002 -0.00009 -0.00046 -0.00055 -2.93614 D17 1.22531 -0.00001 -0.00022 -0.00063 -0.00086 1.22446 D18 -3.04017 0.00002 -0.00025 -0.00049 -0.00074 -3.04091 D19 -0.89977 -0.00001 -0.00022 -0.00056 -0.00078 -0.90055 D20 -2.91683 -0.00002 -0.00032 -0.00305 -0.00338 -2.92020 D21 0.25305 -0.00002 -0.00069 -0.00248 -0.00317 0.24988 D22 1.23073 0.00000 -0.00031 -0.00299 -0.00330 1.22743 D23 -1.88258 0.00000 -0.00069 -0.00241 -0.00309 -1.88567 D24 -0.77937 -0.00003 -0.00028 -0.00297 -0.00325 -0.78262 D25 2.39051 -0.00003 -0.00065 -0.00239 -0.00304 2.38747 D26 3.11441 0.00000 0.00018 -0.00044 -0.00027 3.11415 D27 -0.02444 -0.00001 -0.00008 -0.00013 -0.00020 -0.02464 D28 0.00222 0.00000 -0.00021 0.00016 -0.00005 0.00217 D29 -3.13663 -0.00001 -0.00046 0.00048 0.00002 -3.13662 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009981 0.001800 NO RMS Displacement 0.002723 0.001200 NO Predicted change in Energy=-3.336924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246269 0.338491 0.021078 2 1 0 0.371087 0.294989 1.086394 3 1 0 1.056150 0.774477 -0.535032 4 6 0 -0.839304 -0.115751 -0.568694 5 1 0 -1.625624 -0.549660 0.021508 6 6 0 -1.068850 -0.096866 -2.061659 7 1 0 -0.201271 0.332457 -2.550757 8 1 0 -1.916864 0.535940 -2.303905 9 6 0 -1.305320 -1.515068 -2.628666 10 1 0 -1.237958 -1.477728 -3.714089 11 1 0 -0.499521 -2.159520 -2.290949 12 6 0 -2.629042 -2.158991 -2.267825 13 1 0 -2.681405 -3.211808 -2.487733 14 6 0 -3.689755 -1.567847 -1.759017 15 1 0 -4.590798 -2.117190 -1.562763 16 1 0 -3.715607 -0.522809 -1.518081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074826 1.824347 0.000000 4 C 1.316296 2.091189 2.094370 0.000000 5 H 2.071906 2.415423 3.042201 1.074669 0.000000 6 C 2.501373 3.483849 2.757798 1.510626 2.203316 7 H 2.610491 3.682101 2.416534 2.129918 3.069765 8 H 3.181772 4.097182 3.467653 2.144013 2.582807 9 C 3.586677 4.459632 3.898956 2.533525 2.838667 10 H 4.410561 5.364344 4.521256 3.450712 3.868627 11 H 3.484499 4.264858 3.756554 2.694180 3.034338 12 C 4.443412 5.125776 5.018809 3.203910 2.972850 13 H 5.241186 5.864274 5.802829 4.081864 3.807623 14 C 4.721774 5.296882 5.432148 3.413286 2.909916 15 H 5.651207 6.120208 6.426973 4.366651 3.709356 16 H 4.336739 4.914585 5.041726 3.056165 2.595975 6 7 8 9 10 6 C 0.000000 7 H 1.084540 0.000000 8 H 1.085475 1.745165 0.000000 9 C 1.545546 2.153682 2.164738 0.000000 10 H 2.160070 2.388479 2.550371 1.088151 0.000000 11 H 2.152034 2.523174 3.045412 1.085671 1.742256 12 C 2.594045 3.490192 2.787679 1.515614 2.119178 13 H 3.533375 4.326298 3.829351 2.189154 2.567980 14 C 3.020683 4.050621 2.804633 2.538623 3.137155 15 H 4.090810 5.122973 3.839051 3.506148 4.034682 16 H 2.735366 3.761443 2.230234 2.833278 3.445732 11 12 13 14 15 11 H 0.000000 12 C 2.129646 0.000000 13 H 2.430360 1.076812 0.000000 14 C 3.287951 1.316605 2.061651 0.000000 15 H 4.155790 2.085029 2.387371 1.073393 0.000000 16 H 3.690441 2.102340 3.039821 1.072764 1.819343 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 2.614611 -0.380121 -0.280592 2 1 0 3.153995 -1.150773 -0.797826 3 1 0 3.187155 0.475461 0.028314 4 6 0 1.324753 -0.480286 -0.037962 5 1 0 0.785559 -1.349567 -0.367407 6 6 0 0.507038 0.573763 0.670779 7 1 0 1.147840 1.410620 0.926260 8 1 0 0.111089 0.179876 1.601548 9 6 0 -0.655808 1.090627 -0.206349 10 1 0 -1.067045 1.990746 0.246137 11 1 0 -0.254531 1.385286 -1.171148 12 6 0 -1.798111 0.119687 -0.428843 13 1 0 -2.482595 0.415142 -1.205832 14 6 0 -2.038966 -0.992032 0.234119 15 1 0 -2.896248 -1.597663 0.009506 16 1 0 -1.406322 -1.348954 1.023543 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3705814 1.9583560 1.7380561 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 219.2086205866 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) = -231.689615654 A.U. after 9 cycles Convg = 0.2157D-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 0.000091270 0.000054550 0.000049087 2 1 -0.000011705 -0.000018168 -0.000007396 3 1 -0.000003370 -0.000012406 -0.000010873 4 6 -0.000109453 -0.000003714 -0.000015707 5 1 0.000009052 -0.000021990 0.000014297 6 6 0.000007743 0.000136519 -0.000046659 7 1 -0.000020306 -0.000032649 0.000013556 8 1 0.000019848 -0.000032799 0.000029638 9 6 0.000042667 -0.000084674 -0.000086184 10 1 -0.000006457 -0.000004586 0.000046989 11 1 -0.000008441 0.000003241 0.000009288 12 6 0.000055371 -0.000028751 -0.000023076 13 1 -0.000009870 0.000002332 -0.000009934 14 6 -0.000067675 0.000069956 0.000042532 15 1 0.000009775 -0.000015944 0.000004267 16 1 0.000001552 -0.000010917 -0.000009827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136519 RMS 0.000042761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084922 RMS 0.000022073 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 Trust test= 1.03D+00 RLast= 1.06D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00171 0.00212 0.00716 0.01442 0.01887 Eigenvalues --- 0.02745 0.02782 0.03661 0.04076 0.04575 Eigenvalues --- 0.04633 0.05255 0.05497 0.09072 0.09907 Eigenvalues --- 0.12864 0.13650 0.14223 0.15896 0.16002 Eigenvalues --- 0.16009 0.16126 0.16353 0.20494 0.22290 Eigenvalues --- 0.22529 0.25922 0.28811 0.30933 0.34084 Eigenvalues --- 0.36996 0.37181 0.37223 0.37230 0.37232 Eigenvalues --- 0.37255 0.37350 0.37449 0.37868 0.39740 Eigenvalues --- 0.54082 0.662931000.000001000.000001000.00000 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=-1.58109943D-07. Quartic linear search produced a step of 0.02749. Iteration 1 RMS(Cart)= 0.00064893 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R2 2.03113 0.00000 0.00000 -0.00001 -0.00001 2.03112 R3 2.48744 0.00008 0.00000 0.00011 0.00011 2.48755 R4 2.03083 0.00001 0.00000 0.00001 0.00001 2.03084 R5 2.85467 0.00003 0.00000 0.00005 0.00006 2.85473 R6 2.04948 -0.00004 0.00000 -0.00007 -0.00007 2.04942 R7 2.05125 -0.00004 0.00000 -0.00009 -0.00009 2.05116 R8 2.92066 0.00007 -0.00001 0.00015 0.00014 2.92080 R9 2.05631 -0.00005 0.00000 -0.00010 -0.00010 2.05621 R10 2.05162 -0.00001 0.00000 -0.00001 -0.00001 2.05161 R11 2.86409 0.00000 0.00000 0.00004 0.00004 2.86414 R12 2.03488 0.00000 0.00000 0.00000 -0.00001 2.03487 R13 2.48802 0.00008 0.00000 0.00011 0.00011 2.48813 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02723 -0.00001 0.00000 -0.00003 -0.00003 2.02720 A1 2.02894 0.00002 0.00000 0.00012 0.00011 2.02905 A2 2.12534 -0.00002 0.00000 -0.00009 -0.00008 2.12525 A3 2.12891 -0.00001 0.00000 -0.00003 -0.00003 2.12888 A4 2.09059 -0.00001 0.00000 -0.00002 -0.00002 2.09056 A5 2.16980 -0.00001 0.00000 -0.00009 -0.00008 2.16972 A6 2.02266 0.00002 0.00000 0.00010 0.00010 2.02275 A7 1.90614 0.00001 0.00000 0.00002 0.00002 1.90616 A8 1.92470 0.00000 0.00000 -0.00009 -0.00009 1.92461 A9 1.95450 -0.00002 0.00000 -0.00010 -0.00009 1.95440 A10 1.86872 0.00001 0.00000 0.00018 0.00017 1.86889 A11 1.89672 -0.00001 0.00000 0.00002 0.00002 1.89674 A12 1.91085 0.00001 0.00000 -0.00001 -0.00002 1.91083 A13 1.90179 0.00002 0.00000 0.00004 0.00004 1.90183 A14 1.89337 0.00001 0.00001 0.00003 0.00004 1.89341 A15 2.02210 -0.00005 -0.00001 -0.00017 -0.00018 2.02192 A16 1.85950 0.00000 0.00000 0.00009 0.00009 1.85959 A17 1.88192 0.00001 0.00000 0.00000 0.00000 1.88192 A18 1.89862 0.00001 0.00000 0.00003 0.00003 1.89865 A19 1.99242 0.00001 0.00000 0.00006 0.00006 1.99248 A20 2.22042 0.00000 -0.00001 -0.00003 -0.00004 2.22038 A21 2.07001 0.00000 0.00001 -0.00002 -0.00001 2.07000 A22 2.11432 -0.00002 0.00000 -0.00009 -0.00009 2.11423 A23 2.14551 0.00001 0.00000 0.00001 0.00001 2.14552 A24 2.02335 0.00001 0.00000 0.00008 0.00008 2.02343 D1 -0.00700 0.00000 -0.00001 -0.00022 -0.00023 -0.00723 D2 -3.12976 0.00002 -0.00003 0.00062 0.00059 -3.12917 D3 3.13608 -0.00002 0.00001 -0.00051 -0.00050 3.13558 D4 0.01332 0.00000 -0.00001 0.00033 0.00032 0.01364 D5 0.01270 0.00000 0.00008 0.00018 0.00026 0.01296 D6 -2.03625 -0.00001 0.00008 0.00001 0.00009 -2.03616 D7 2.11445 -0.00001 0.00009 0.00015 0.00024 2.11469 D8 -3.11072 0.00002 0.00006 0.00100 0.00106 -3.10966 D9 1.12351 0.00000 0.00007 0.00082 0.00088 1.12440 D10 -1.00897 0.00001 0.00007 0.00097 0.00103 -1.00793 D11 -2.91836 -0.00001 -0.00002 0.00043 0.00041 -2.91796 D12 -0.90054 0.00000 -0.00002 0.00058 0.00056 -0.89999 D13 1.23982 0.00000 -0.00002 0.00052 0.00050 1.24032 D14 -0.81114 -0.00001 -0.00002 0.00040 0.00039 -0.81075 D15 1.20668 0.00000 -0.00001 0.00055 0.00054 1.20722 D16 -2.93614 0.00000 -0.00002 0.00050 0.00048 -2.93566 D17 1.22446 0.00000 -0.00002 0.00062 0.00060 1.22505 D18 -3.04091 0.00002 -0.00002 0.00077 0.00075 -3.04016 D19 -0.90055 0.00001 -0.00002 0.00071 0.00069 -0.89985 D20 -2.92020 0.00000 -0.00009 -0.00097 -0.00106 -2.92126 D21 0.24988 0.00000 -0.00009 -0.00132 -0.00141 0.24847 D22 1.22743 0.00000 -0.00009 -0.00090 -0.00099 1.22644 D23 -1.88567 0.00000 -0.00009 -0.00125 -0.00134 -1.88701 D24 -0.78262 -0.00001 -0.00009 -0.00102 -0.00111 -0.78372 D25 2.38747 -0.00001 -0.00008 -0.00138 -0.00146 2.38601 D26 3.11415 0.00001 -0.00001 0.00047 0.00046 3.11461 D27 -0.02464 0.00001 -0.00001 0.00032 0.00031 -0.02433 D28 0.00217 0.00001 0.00000 0.00010 0.00010 0.00226 D29 -3.13662 0.00000 0.00000 -0.00005 -0.00005 -3.13667 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-7.932455D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245994 0.338887 0.021034 2 1 0 0.370952 0.294940 1.086306 3 1 0 1.055594 0.775389 -0.535074 4 6 0 -0.839458 -0.115769 -0.568771 5 1 0 -1.625304 -0.550616 0.021384 6 6 0 -1.068869 -0.096962 -2.061788 7 1 0 -0.201316 0.332393 -2.550826 8 1 0 -1.916994 0.535623 -2.304019 9 6 0 -1.305139 -1.515334 -2.628661 10 1 0 -1.237291 -1.478248 -3.714008 11 1 0 -0.499622 -2.159817 -2.290350 12 6 0 -2.629192 -2.158878 -2.268260 13 1 0 -2.682103 -3.211526 -2.488826 14 6 0 -3.689535 -1.567558 -1.758735 15 1 0 -4.590696 -2.116721 -1.562519 16 1 0 -3.714837 -0.522688 -1.517077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.074822 1.824401 0.000000 4 C 1.316354 2.091185 2.094402 0.000000 5 H 2.071949 2.415380 3.042227 1.074675 0.000000 6 C 2.501395 3.483844 2.757751 1.510656 2.203412 7 H 2.610477 3.682067 2.416469 2.129933 3.069805 8 H 3.181681 4.097186 3.467410 2.143941 2.583117 9 C 3.586787 4.459524 3.899177 2.533533 2.838296 10 H 4.410516 5.364108 4.521263 3.450672 3.868359 11 H 3.484532 4.264451 3.757011 2.693967 3.033283 12 C 4.443691 5.125934 5.019114 3.204014 2.972670 13 H 5.242002 5.864982 5.803707 4.082360 3.807679 14 C 4.721282 5.296293 5.431666 3.412718 2.909303 15 H 5.650772 6.119668 6.426549 4.366134 3.708771 16 H 4.335468 4.913226 5.040470 3.054942 2.594955 6 7 8 9 10 6 C 0.000000 7 H 1.084505 0.000000 8 H 1.085429 1.745212 0.000000 9 C 1.545623 2.153737 2.164760 0.000000 10 H 2.160127 2.388443 2.550636 1.088097 0.000000 11 H 2.152128 2.523479 3.045411 1.085666 1.742267 12 C 2.593981 3.490108 2.787264 1.515636 2.119158 13 H 3.533468 4.326374 3.828926 2.189212 2.567646 14 C 3.020329 4.050295 2.804034 2.538669 3.137605 15 H 4.090472 5.122652 3.838415 3.506167 4.035081 16 H 2.734794 3.760934 2.229695 2.833303 3.446423 11 12 13 14 15 11 H 0.000000 12 C 2.129685 0.000000 13 H 2.430783 1.076809 0.000000 14 C 3.287694 1.316663 2.061694 0.000000 15 H 4.155536 2.085029 2.387336 1.073392 0.000000 16 H 3.689952 2.102383 3.039849 1.072750 1.819377 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 2.614625 -0.380033 -0.280445 2 1 0 3.153896 -1.150365 -0.798253 3 1 0 3.187176 0.475307 0.029104 4 6 0 1.324650 -0.480201 -0.038126 5 1 0 0.785349 -1.349025 -0.368621 6 6 0 0.506920 0.573783 0.670760 7 1 0 1.147687 1.410586 0.926355 8 1 0 0.110878 0.179653 1.601335 9 6 0 -0.655914 1.090728 -0.206471 10 1 0 -1.066948 1.990991 0.245782 11 1 0 -0.254687 1.384956 -1.171415 12 6 0 -1.798382 0.119826 -0.428441 13 1 0 -2.483546 0.415533 -1.204730 14 6 0 -2.038414 -0.992410 0.234067 15 1 0 -2.895664 -1.598145 0.009614 16 1 0 -1.405052 -1.349641 1.022756 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3701608 1.9585746 1.7381131 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 219.2099386857 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) = -231.689615737 A.U. after 8 cycles Convg = 0.3668D-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 0.000016858 0.000015702 0.000015599 2 1 -0.000006548 -0.000000557 -0.000000672 3 1 -0.000003328 -0.000004178 -0.000004195 4 6 0.000005867 -0.000037786 -0.000001364 5 1 -0.000001571 0.000007131 0.000006878 6 6 -0.000007966 0.000084392 -0.000009695 7 1 -0.000009641 -0.000014991 0.000005890 8 1 0.000007701 -0.000013310 -0.000001566 9 6 -0.000000811 -0.000041741 -0.000045417 10 1 0.000003093 -0.000000878 0.000014423 11 1 -0.000005123 -0.000000587 0.000006511 12 6 0.000018482 0.000008415 0.000026294 13 1 -0.000006993 0.000001121 -0.000011989 14 6 -0.000007513 0.000011701 0.000010728 15 1 0.000001446 -0.000006003 -0.000004999 16 1 -0.000003955 -0.000008429 -0.000006426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084392 RMS 0.000018365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037604 RMS 0.000008573 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 Trust test= 1.05D+00 RLast= 4.05D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00162 0.00195 0.00689 0.01754 0.01968 Eigenvalues --- 0.02762 0.02847 0.03705 0.04064 0.04610 Eigenvalues --- 0.04817 0.05256 0.05406 0.09216 0.09914 Eigenvalues --- 0.12891 0.13635 0.14156 0.15912 0.16003 Eigenvalues --- 0.16022 0.16147 0.16165 0.21088 0.21838 Eigenvalues --- 0.22480 0.26359 0.28192 0.29767 0.34987 Eigenvalues --- 0.36887 0.37128 0.37226 0.37228 0.37231 Eigenvalues --- 0.37258 0.37313 0.37418 0.37499 0.41038 Eigenvalues --- 0.54066 0.643881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.20030504D-08. Quartic linear search produced a step of 0.04888. Iteration 1 RMS(Cart)= 0.00036054 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R2 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R3 2.48755 0.00001 0.00001 0.00002 0.00003 2.48758 R4 2.03084 0.00000 0.00000 0.00000 0.00000 2.03085 R5 2.85473 0.00002 0.00000 0.00004 0.00005 2.85477 R6 2.04942 -0.00002 0.00000 -0.00004 -0.00005 2.04937 R7 2.05116 -0.00001 0.00000 -0.00004 -0.00004 2.05112 R8 2.92080 0.00004 0.00001 0.00012 0.00013 2.92093 R9 2.05621 -0.00001 -0.00001 -0.00004 -0.00005 2.05616 R10 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R11 2.86414 0.00000 0.00000 -0.00002 -0.00002 2.86412 R12 2.03487 0.00000 0.00000 0.00001 0.00001 2.03488 R13 2.48813 0.00001 0.00001 0.00000 0.00001 2.48814 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02720 -0.00001 0.00000 -0.00002 -0.00002 2.02719 A1 2.02905 0.00001 0.00001 0.00005 0.00006 2.02911 A2 2.12525 0.00000 0.00000 -0.00003 -0.00003 2.12522 A3 2.12888 0.00000 0.00000 -0.00002 -0.00002 2.12885 A4 2.09056 -0.00001 0.00000 -0.00004 -0.00004 2.09052 A5 2.16972 0.00000 0.00000 0.00000 0.00000 2.16971 A6 2.02275 0.00000 0.00000 0.00004 0.00005 2.02280 A7 1.90616 0.00000 0.00000 0.00000 0.00000 1.90616 A8 1.92461 0.00001 0.00000 0.00009 0.00009 1.92470 A9 1.95440 -0.00002 0.00000 -0.00010 -0.00010 1.95430 A10 1.86889 0.00000 0.00001 0.00009 0.00010 1.86899 A11 1.89674 0.00000 0.00000 -0.00006 -0.00006 1.89669 A12 1.91083 0.00000 0.00000 -0.00002 -0.00002 1.91082 A13 1.90183 0.00000 0.00000 0.00002 0.00002 1.90186 A14 1.89341 0.00000 0.00000 -0.00002 -0.00002 1.89340 A15 2.02192 0.00000 -0.00001 -0.00004 -0.00004 2.02187 A16 1.85959 0.00000 0.00000 0.00004 0.00005 1.85964 A17 1.88192 0.00000 0.00000 0.00005 0.00005 1.88198 A18 1.89865 0.00000 0.00000 -0.00005 -0.00005 1.89860 A19 1.99248 -0.00001 0.00000 -0.00003 -0.00003 1.99245 A20 2.22038 0.00002 0.00000 0.00008 0.00008 2.22046 A21 2.07000 -0.00001 0.00000 -0.00006 -0.00006 2.06994 A22 2.11423 -0.00001 0.00000 -0.00007 -0.00007 2.11416 A23 2.14552 0.00001 0.00000 0.00004 0.00004 2.14556 A24 2.02343 0.00000 0.00000 0.00002 0.00003 2.02346 D1 -0.00723 0.00000 -0.00001 0.00023 0.00022 -0.00701 D2 -3.12917 -0.00001 0.00003 -0.00011 -0.00008 -3.12925 D3 3.13558 0.00000 -0.00002 0.00004 0.00002 3.13559 D4 0.01364 -0.00001 0.00002 -0.00030 -0.00029 0.01336 D5 0.01296 0.00001 0.00001 0.00011 0.00012 0.01308 D6 -2.03616 0.00000 0.00000 -0.00005 -0.00005 -2.03621 D7 2.11469 0.00000 0.00001 -0.00003 -0.00002 2.11468 D8 -3.10966 0.00000 0.00005 -0.00022 -0.00017 -3.10983 D9 1.12440 -0.00001 0.00004 -0.00038 -0.00034 1.12406 D10 -1.00793 -0.00001 0.00005 -0.00036 -0.00031 -1.00824 D11 -2.91796 0.00000 0.00002 0.00033 0.00035 -2.91761 D12 -0.89999 0.00001 0.00003 0.00038 0.00040 -0.89958 D13 1.24032 0.00000 0.00002 0.00027 0.00029 1.24061 D14 -0.81075 0.00000 0.00002 0.00022 0.00024 -0.81052 D15 1.20722 0.00000 0.00003 0.00027 0.00030 1.20752 D16 -2.93566 0.00000 0.00002 0.00016 0.00018 -2.93548 D17 1.22505 0.00000 0.00003 0.00029 0.00032 1.22537 D18 -3.04016 0.00000 0.00004 0.00034 0.00038 -3.03979 D19 -0.89985 0.00000 0.00003 0.00023 0.00026 -0.89959 D20 -2.92126 0.00000 -0.00005 -0.00096 -0.00101 -2.92228 D21 0.24847 0.00000 -0.00007 -0.00066 -0.00073 0.24775 D22 1.22644 -0.00001 -0.00005 -0.00100 -0.00105 1.22539 D23 -1.88701 0.00000 -0.00007 -0.00070 -0.00076 -1.88777 D24 -0.78372 -0.00001 -0.00005 -0.00105 -0.00111 -0.78483 D25 2.38601 0.00000 -0.00007 -0.00075 -0.00082 2.38519 D26 3.11461 -0.00001 0.00002 -0.00019 -0.00016 3.11444 D27 -0.02433 0.00000 0.00002 -0.00005 -0.00003 -0.02436 D28 0.00226 0.00000 0.00000 0.00013 0.00013 0.00240 D29 -3.13667 0.00001 0.00000 0.00027 0.00026 -3.13641 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.118151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5107 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0845 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0854 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5456 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0881 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0857 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5156 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2562 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.768 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9757 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7805 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3156 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8951 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.215 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2719 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.979 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.0796 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6754 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4828 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.967 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4845 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8474 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5467 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8263 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.7848 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1605 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2186 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.6021 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1365 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9292 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4144 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.288 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6554 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.7818 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.7426 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -116.6636 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 121.163 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.1706 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.4232 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -57.7503 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -167.1866 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.5653 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.0652 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -46.4528 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 69.1685 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -168.2009 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 70.1903 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -174.1884 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -51.5579 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -167.3761 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 14.2365 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 70.2698 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -108.1176 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -44.9041 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 136.7084 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 178.4538 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.3938 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1296 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245994 0.338887 0.021034 2 1 0 0.370952 0.294940 1.086306 3 1 0 1.055594 0.775389 -0.535074 4 6 0 -0.839458 -0.115769 -0.568771 5 1 0 -1.625304 -0.550616 0.021384 6 6 0 -1.068869 -0.096962 -2.061788 7 1 0 -0.201316 0.332393 -2.550826 8 1 0 -1.916994 0.535623 -2.304019 9 6 0 -1.305139 -1.515334 -2.628661 10 1 0 -1.237291 -1.478248 -3.714008 11 1 0 -0.499622 -2.159817 -2.290350 12 6 0 -2.629192 -2.158878 -2.268260 13 1 0 -2.682103 -3.211526 -2.488826 14 6 0 -3.689535 -1.567558 -1.758735 15 1 0 -4.590696 -2.116721 -1.562519 16 1 0 -3.714837 -0.522688 -1.517077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.074822 1.824401 0.000000 4 C 1.316354 2.091185 2.094402 0.000000 5 H 2.071949 2.415380 3.042227 1.074675 0.000000 6 C 2.501395 3.483844 2.757751 1.510656 2.203412 7 H 2.610477 3.682067 2.416469 2.129933 3.069805 8 H 3.181681 4.097186 3.467410 2.143941 2.583117 9 C 3.586787 4.459524 3.899177 2.533533 2.838296 10 H 4.410516 5.364108 4.521263 3.450672 3.868359 11 H 3.484532 4.264451 3.757011 2.693967 3.033283 12 C 4.443691 5.125934 5.019114 3.204014 2.972670 13 H 5.242002 5.864982 5.803707 4.082360 3.807679 14 C 4.721282 5.296293 5.431666 3.412718 2.909303 15 H 5.650772 6.119668 6.426549 4.366134 3.708771 16 H 4.335468 4.913226 5.040470 3.054942 2.594955 6 7 8 9 10 6 C 0.000000 7 H 1.084505 0.000000 8 H 1.085429 1.745212 0.000000 9 C 1.545623 2.153737 2.164760 0.000000 10 H 2.160127 2.388443 2.550636 1.088097 0.000000 11 H 2.152128 2.523479 3.045411 1.085666 1.742267 12 C 2.593981 3.490108 2.787264 1.515636 2.119158 13 H 3.533468 4.326374 3.828926 2.189212 2.567646 14 C 3.020329 4.050295 2.804034 2.538669 3.137605 15 H 4.090472 5.122652 3.838415 3.506167 4.035081 16 H 2.734794 3.760934 2.229695 2.833303 3.446423 11 12 13 14 15 11 H 0.000000 12 C 2.129685 0.000000 13 H 2.430783 1.076809 0.000000 14 C 3.287694 1.316663 2.061694 0.000000 15 H 4.155536 2.085029 2.387336 1.073392 0.000000 16 H 3.689952 2.102383 3.039849 1.072750 1.819377 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 2.614625 -0.380033 -0.280445 2 1 0 3.153896 -1.150365 -0.798253 3 1 0 3.187176 0.475307 0.029104 4 6 0 1.324650 -0.480201 -0.038126 5 1 0 0.785349 -1.349025 -0.368621 6 6 0 0.506920 0.573783 0.670760 7 1 0 1.147687 1.410586 0.926355 8 1 0 0.110878 0.179653 1.601335 9 6 0 -0.655914 1.090728 -0.206471 10 1 0 -1.066948 1.990991 0.245782 11 1 0 -0.254687 1.384956 -1.171415 12 6 0 -1.798382 0.119826 -0.428441 13 1 0 -2.483546 0.415533 -1.204730 14 6 0 -2.038414 -0.992410 0.234067 15 1 0 -2.895664 -1.598145 0.009614 16 1 0 -1.405052 -1.349641 1.022756 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3701608 1.9585746 1.7381131 ********************************************************************** 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 -- -11.17558 -11.17040 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10017 -1.04827 -0.97540 -0.87752 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66513 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52492 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27460 0.29109 0.30967 Alpha virt. eigenvalues -- 0.32085 0.33600 0.35592 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42003 0.51301 0.51743 Alpha virt. eigenvalues -- 0.59881 0.62281 0.84390 0.91478 0.93317 Alpha virt. eigenvalues -- 0.96472 0.98612 1.01180 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07264 1.10385 1.11517 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30083 1.33295 1.33919 Alpha virt. eigenvalues -- 1.37842 1.39153 1.39467 1.40809 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47228 1.59948 1.64418 1.66546 Alpha virt. eigenvalues -- 1.73585 1.75847 1.99739 2.06053 2.29487 Alpha virt. eigenvalues -- 2.54704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197622 0.396614 0.399623 0.543256 -0.039342 -0.080315 2 H 0.396614 0.467621 -0.021932 -0.051673 -0.001927 0.002684 3 H 0.399623 -0.021932 0.472496 -0.054723 0.002183 -0.001779 4 C 0.543256 -0.051673 -0.054723 5.292488 0.396217 0.270645 5 H -0.039342 -0.001927 0.002183 0.396217 0.440904 -0.037767 6 C -0.080315 0.002684 -0.001779 0.270645 -0.037767 5.435385 7 H 0.001764 0.000067 0.002423 -0.051089 0.002105 0.396049 8 H 0.000435 -0.000063 0.000082 -0.047959 -0.000476 0.384667 9 C 0.000545 -0.000076 0.000034 -0.092484 -0.001414 0.254569 10 H -0.000017 0.000001 -0.000002 0.003914 0.000018 -0.039106 11 H 0.000798 -0.000012 0.000054 -0.001034 0.000056 -0.042949 12 C 0.000150 0.000001 -0.000001 0.001983 0.002489 -0.071684 13 H 0.000000 0.000000 0.000000 -0.000077 -0.000002 0.002175 14 C 0.000082 0.000000 0.000000 -0.000783 0.001916 -0.004268 15 H 0.000000 0.000000 0.000000 -0.000007 0.000035 0.000041 16 H 0.000026 0.000000 0.000000 -0.000087 0.000118 -0.000063 7 8 9 10 11 12 1 C 0.001764 0.000435 0.000545 -0.000017 0.000798 0.000150 2 H 0.000067 -0.000063 -0.000076 0.000001 -0.000012 0.000001 3 H 0.002423 0.000082 0.000034 -0.000002 0.000054 -0.000001 4 C -0.051089 -0.047959 -0.092484 0.003914 -0.001034 0.001983 5 H 0.002105 -0.000476 -0.001414 0.000018 0.000056 0.002489 6 C 0.396049 0.384667 0.254569 -0.039106 -0.042949 -0.071684 7 H 0.491223 -0.023901 -0.039840 -0.002523 -0.000660 0.003142 8 H -0.023901 0.507703 -0.046601 -0.000848 0.003361 -0.002216 9 C -0.039840 -0.046601 5.452444 0.384876 0.381816 0.264604 10 H -0.002523 -0.000848 0.384876 0.502889 -0.026779 -0.049785 11 H -0.000660 0.003361 0.381816 -0.026779 0.505609 -0.047579 12 C 0.003142 -0.002216 0.264604 -0.049785 -0.047579 5.257858 13 H -0.000028 0.000005 -0.040832 0.000128 -0.001427 0.403745 14 C -0.000040 0.000828 -0.069959 -0.000078 0.001863 0.543299 15 H 0.000000 -0.000023 0.002439 -0.000059 -0.000046 -0.051099 16 H 0.000021 0.001450 -0.002594 0.000066 0.000039 -0.051219 13 14 15 16 1 C 0.000000 0.000082 0.000000 0.000026 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000077 -0.000783 -0.000007 -0.000087 5 H -0.000002 0.001916 0.000035 0.000118 6 C 0.002175 -0.004268 0.000041 -0.000063 7 H -0.000028 -0.000040 0.000000 0.000021 8 H 0.000005 0.000828 -0.000023 0.001450 9 C -0.040832 -0.069959 0.002439 -0.002594 10 H 0.000128 -0.000078 -0.000059 0.000066 11 H -0.001427 0.001863 -0.000046 0.000039 12 C 0.403745 0.543299 -0.051099 -0.051219 13 H 0.460141 -0.045082 -0.002685 0.002263 14 C -0.045082 5.213225 0.397764 0.398283 15 H -0.002685 0.397764 0.463651 -0.022116 16 H 0.002263 0.398283 -0.022116 0.465376 Mulliken atomic charges: 1 1 C -0.421240 2 H 0.208695 3 H 0.201541 4 C -0.208588 5 H 0.234888 6 C -0.468285 7 H 0.221285 8 H 0.223554 9 C -0.447527 10 H 0.227305 11 H 0.226890 12 C -0.203690 13 H 0.221676 14 C -0.437048 15 H 0.212106 16 H 0.208438 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 H 0.000000 3 H 0.000000 4 C 0.026300 5 H 0.000000 6 C -0.023445 7 H 0.000000 8 H 0.000000 9 C 0.006667 10 H 0.000000 11 H 0.000000 12 C 0.017986 13 H 0.000000 14 C -0.016504 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 750.5940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3782 Z= -0.0428 Tot= 0.4437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7204 YY= -37.6421 ZZ= -40.0106 XY= 0.8789 XZ= 0.6992 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0706 YY= 1.1489 ZZ= -1.2196 XY= 0.8789 XZ= 0.6992 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4579 YYY= 0.5157 ZZZ= 0.6878 XYY= -1.0247 XXY= -1.1222 XXZ= -6.7536 XZZ= -2.3405 YZZ= 0.7190 YYZ= 0.3010 XYZ= 4.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0734 YYYY= -195.5373 ZZZZ= -100.8876 XXXY= 13.6663 XXXZ= 6.6459 YYYX= 2.3390 YYYZ= 2.2314 ZZZX= 2.7178 ZZZY= -2.5343 XXYY= -146.2613 XXZZ= -145.7417 YYZZ= -49.1489 XXYZ= 6.1545 YYXZ= -3.9342 ZZXY= -1.4490 N-N= 2.192099386857D+02 E-N=-9.766077235454D+02 KE= 2.312732130529D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,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=1.07347562 B2=1.07482168 B3=1.31635444 B4=1.07467542 B5=1.51065637 B6=1.08450481 B7=1.08542913 B8=1.54562302 B9=1.08809725 B10=1.08566604 B11=1.51563599 B12=1.07680877 B13=1.31666329 B14=1.0733923 B15=1.07274961 A1=116.25624911 A2=121.76804359 A3=119.78047702 A4=124.31560018 A5=109.21497368 A6=110.27194902 A7=111.97904211 A8=108.96701787 A9=108.48453967 A10=115.84739068 A11=114.1605286 A12=127.21861934 A13=121.13653428 A14=122.92919603 D1=-179.93394872 D2=-0.41442906 D3=-179.28803846 D4=0.74261636 D5=-116.66357055 D6=121.16298336 D7=-167.18662046 D8=-51.56534708 D9=71.06523544 D10=-167.37607703 D11=14.23646453 D12=178.45376788 D13=-1.39376649 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||gauche5||0,1|C,1.7842291885,1.1822557321,1.5742101 675|H,1.9091873232,1.1383083408,2.6394819644|H,2.5938288,1.618757686,1 .0181021201|C,0.6987767741,0.7275996878,0.9844051642|H,-0.0870688522,0 .2927529044,1.5745595342|C,0.4693664222,0.7464068293,-0.5086118626|H,1 .3369187673,1.1757617583,-0.9976496445|H,-0.3787590068,1.3789918091,-0 .7508429645|C,0.2330957384,-0.671965937,-1.0754852128|H,0.3009441103,- 0.6348796576,-2.1608316221|H,1.0386130154,-1.3164489081,-0.7371741629| C,-1.0909569405,-1.3155092321,-0.7150840809|H,-1.1438677089,-2.3681574 957,-0.935649756|C,-2.1513001828,-0.7241895231,-0.2055593599|H,-3.0524 608322,-1.2733521416,-0.0093427922|H,-2.1766016159,0.3206803618,0.0360 984301||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6896157|RMSD=3.668e -009|RMSF=1.837e-005|Dipole=0.0276407,-0.0822617,-0.1514518|PG=C01 [X( C6H10)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 19:46:54 2012.