Entering Link 1 = C:\G03W\l1.exe PID= 1708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Mar-2011 ****************************************** %chk=anti2_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.59972 -0.53467 -0.88004 C 1.10486 -1.37384 0.31265 H 2.66879 -0.49214 -0.86707 H 1.27174 -0.98507 -1.79354 H 1.43283 -0.92345 1.22615 H 0.03578 -1.41637 0.29969 C 1.02794 0.89151 -0.77664 H 0.08 1.05519 -0.30812 C 1.72539 1.93922 -1.27906 H 1.32812 2.93014 -1.20721 H 2.67334 1.77554 -1.74756 C 1.67663 -2.80002 0.20926 H 2.62457 -2.96371 -0.25927 C 0.97919 -3.84774 0.71167 H 0.03124 -3.68405 1.18019 H 1.37645 -4.83865 0.63981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -90.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -179.9995 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -0.0011 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 0.0005 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 179.9989 estimate D2E/DX2 ! ! D26 D(2,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(2,12,14,16) 179.9989 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0011 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 1.599716 -0.534673 -0.880039 2 6 0 1.104859 -1.373839 0.312654 3 1 0 2.668791 -0.492139 -0.867072 4 1 0 1.271740 -0.985066 -1.793537 5 1 0 1.432835 -0.923446 1.226151 6 1 0 0.035783 -1.416374 0.299686 7 6 0 1.027943 0.891505 -0.776642 8 1 0 0.080001 1.055193 -0.308119 9 6 0 1.725390 1.939224 -1.279056 10 1 0 1.328123 2.930141 -1.207207 11 1 0 2.673339 1.775538 -1.747563 12 6 0 1.676632 -2.800018 0.209256 13 1 0 2.624574 -2.963706 -0.259267 14 6 0 0.979185 -3.847737 0.711670 15 1 0 0.031244 -3.684048 1.180193 16 1 0 1.376448 -4.838655 0.639813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 H 2.272510 2.708485 3.067328 2.790944 2.845902 9 C 2.509019 3.727598 2.640315 3.003658 3.815302 10 H 3.490808 4.569909 3.691217 3.959269 4.558765 11 H 2.691159 4.077156 2.432621 3.096373 4.203135 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 H 2.708485 2.272510 2.545589 2.845902 2.790944 14 C 3.727598 2.509019 4.075197 3.815302 3.003658 15 H 4.077159 2.691159 4.619116 4.203142 3.096367 16 H 4.569908 3.490808 4.778395 4.558761 3.959271 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.545589 1.070000 0.000000 9 C 4.075197 1.355200 2.105120 0.000000 10 H 4.778395 2.105120 2.425200 1.070000 0.000000 11 H 4.619116 2.105120 3.052261 1.070000 1.853294 12 C 2.148263 3.875582 4.204707 4.967682 5.912914 13 H 3.067328 4.204707 4.756972 5.087949 6.108748 14 C 2.640315 4.967682 5.087949 6.165121 7.052905 15 H 2.432624 5.075264 4.967682 6.367042 7.150460 16 H 3.691216 5.912912 6.108747 7.052904 7.985487 11 12 13 14 15 11 H 0.000000 12 C 5.075261 0.000000 13 H 4.967679 1.070000 0.000000 14 C 6.367040 1.355200 2.105120 0.000000 15 H 6.734946 2.105120 3.052261 1.070000 0.000000 16 H 7.150457 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604112 -0.413094 0.239380 2 6 0 0.604112 0.413094 -0.239379 3 1 0 -0.705598 -1.284487 -0.373218 4 1 0 -0.453883 -0.707970 1.256916 5 1 0 0.453883 0.707970 -1.256915 6 1 0 0.705598 1.284487 0.373218 7 6 0 -1.882488 0.439272 0.135329 8 1 0 -1.827576 1.501943 0.247649 9 6 0 -3.077006 -0.156562 -0.098494 10 1 0 -3.965227 0.435667 -0.170797 11 1 0 -3.131916 -1.219231 -0.210831 12 6 0 1.882487 -0.439272 -0.135328 13 1 0 1.827576 -1.501943 -0.247648 14 6 0 3.077006 0.156562 0.098494 15 1 0 3.131918 1.219233 0.210813 16 1 0 3.965226 -0.435668 0.170807 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4752942 1.3077884 1.2564108 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 210.9458831127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.680294538 A.U. after 11 cycles Convg = 0.5558D-08 -V/T = 2.0024 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16607 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451120 0.235494 0.392744 0.382889 -0.046820 -0.044334 2 C 0.235494 5.451121 -0.044333 -0.046820 0.382889 0.392744 3 H 0.392744 -0.044333 0.490198 -0.022753 -0.001510 0.003005 4 H 0.382889 -0.046820 -0.022753 0.492632 0.003303 -0.001510 5 H -0.046820 0.382889 -0.001510 0.003303 0.492632 -0.022753 6 H -0.044334 0.392744 0.003005 -0.001510 -0.022753 0.490198 7 C 0.277539 -0.079870 -0.045351 -0.045504 0.000297 -0.001007 8 H -0.032422 -0.002282 0.001724 0.001060 0.000477 0.001669 9 C -0.085311 0.002974 -0.000133 -0.001327 0.000133 0.000064 10 H 0.002666 -0.000074 0.000062 -0.000059 -0.000003 0.000001 11 H -0.001583 0.000020 0.001584 0.000271 0.000007 0.000001 12 C -0.079870 0.277539 -0.001007 0.000297 -0.045504 -0.045351 13 H -0.002282 -0.032422 0.001669 0.000477 0.001060 0.001724 14 C 0.002974 -0.085311 0.000064 0.000133 -0.001327 -0.000133 15 H 0.000020 -0.001583 0.000001 0.000007 0.000271 0.001584 16 H -0.000074 0.002666 0.000001 -0.000003 -0.000059 0.000062 7 8 9 10 11 12 1 C 0.277539 -0.032422 -0.085311 0.002666 -0.001583 -0.079870 2 C -0.079870 -0.002282 0.002974 -0.000074 0.000020 0.277539 3 H -0.045351 0.001724 -0.000133 0.000062 0.001584 -0.001007 4 H -0.045504 0.001060 -0.001327 -0.000059 0.000271 0.000297 5 H 0.000297 0.000477 0.000133 -0.000003 0.000007 -0.045504 6 H -0.001007 0.001669 0.000064 0.000001 0.000001 -0.045351 7 C 5.278820 0.398196 0.540405 -0.051049 -0.054113 0.004563 8 H 0.398196 0.446657 -0.038773 -0.001300 0.001977 0.000020 9 C 0.540405 -0.038773 5.213514 0.393662 0.400332 -0.000074 10 H -0.051049 -0.001300 0.393662 0.465117 -0.018968 0.000000 11 H -0.054113 0.001977 0.400332 -0.018968 0.463262 0.000000 12 C 0.004563 0.000020 -0.000074 0.000000 0.000000 5.278820 13 H 0.000020 0.000001 0.000000 0.000000 0.000000 0.398196 14 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 13 14 15 16 1 C -0.002282 0.002974 0.000020 -0.000074 2 C -0.032422 -0.085311 -0.001583 0.002666 3 H 0.001669 0.000064 0.000001 0.000001 4 H 0.000477 0.000133 0.000007 -0.000003 5 H 0.001060 -0.001327 0.000271 -0.000059 6 H 0.001724 -0.000133 0.001584 0.000062 7 C 0.000020 -0.000074 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.452752 2 C -0.452752 3 H 0.224036 4 H 0.236906 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.425466 10 H 0.209944 11 H 0.207209 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008191 2 C 0.008190 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000122 8 H 0.000000 9 C -0.008312 10 H 0.000000 11 H 0.000000 12 C 0.000122 13 H 0.000000 14 C -0.008312 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 948.8989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= 0.7876 YZ= 0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1269 YY= 3.2187 ZZ= -3.0918 XY= -0.1693 XZ= 0.7876 YZ= 0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3580 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6689 XXXZ= 18.9111 YYYX= 0.5440 YYYZ= 3.7502 ZZZX= -0.2717 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2058 YYZZ= -29.9209 XXYZ= 3.6347 YYXZ= 1.0084 ZZXY= 1.4116 N-N= 2.109458831127D+02 E-N=-9.599511059743D+02 KE= 2.311246841694D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024846222 0.020377343 0.018911014 2 6 0.024846437 -0.020377282 -0.018910477 3 1 0.009132348 0.001035366 -0.002308348 4 1 -0.002544658 -0.005689145 -0.009084382 5 1 0.002544638 0.005689260 0.009084376 6 1 -0.009132305 -0.001035393 0.002308320 7 6 0.045655746 0.028485111 -0.029156657 8 1 -0.003347705 -0.003559442 0.001005315 9 6 -0.033544312 -0.036211555 0.023032005 10 1 0.003401699 0.003881050 -0.002726812 11 1 0.002502603 0.004430561 -0.001300398 12 6 -0.045655793 -0.028485187 0.029156555 13 1 0.003347400 0.003559364 -0.001005887 14 6 0.033544658 0.036211616 -0.023031412 15 1 -0.002503029 -0.004430661 0.001299612 16 1 -0.003401506 -0.003881005 0.002727177 ------------------------------------------------------------------- Cartesian Forces: Max 0.045655793 RMS 0.018709213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840182 RMS 0.009138559 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52786083D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04011948 RMS(Int)= 0.00112761 Iteration 2 RMS(Cart)= 0.00151540 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A4 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05522 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01777 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90648 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A17 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D6 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D7 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D8 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 2.61799 -0.00039 0.00000 -0.03990 -0.04011 2.57788 D12 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D13 0.52360 -0.00255 0.00000 -0.05915 -0.05901 0.46458 D14 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D15 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D16 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D17 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D18 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D19 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D20 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D21 -0.52360 0.00255 0.00000 0.05915 0.05901 -0.46458 D22 -3.14158 -0.00041 0.00000 -0.01075 -0.01079 3.13081 D23 -0.00002 -0.00053 0.00000 -0.01351 -0.01355 -0.01357 D24 0.00001 -0.00027 0.00000 -0.00547 -0.00544 -0.00543 D25 3.14157 -0.00039 0.00000 -0.00824 -0.00820 3.13338 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 3.14157 0.00041 0.00000 0.01076 0.01080 -3.13081 D28 3.14159 0.00039 0.00000 0.00825 0.00822 -3.13338 D29 -0.00002 0.00027 0.00000 0.00548 0.00544 0.00543 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.115462 0.001800 NO RMS Displacement 0.039600 0.001200 NO Predicted change in Energy=-8.207744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583701 -0.521882 -0.885361 2 6 0 1.120875 -1.386630 0.317978 3 1 0 2.665478 -0.491916 -0.910121 4 1 0 1.231873 -0.983243 -1.802107 5 1 0 1.472703 -0.925269 1.234724 6 1 0 0.039098 -1.416596 0.342738 7 6 0 1.065373 0.909930 -0.812709 8 1 0 0.103172 1.053471 -0.357912 9 6 0 1.721973 1.950704 -1.274346 10 1 0 1.313946 2.940971 -1.210548 11 1 0 2.688188 1.836636 -1.726547 12 6 0 1.639202 -2.818442 0.245325 13 1 0 2.601403 -2.961983 -0.209473 14 6 0 0.982603 -3.859216 0.706961 15 1 0 0.016387 -3.745148 1.159162 16 1 0 1.390628 -4.849484 0.643159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552424 0.000000 3 H 1.082476 2.166689 0.000000 4 H 1.084924 2.160972 1.758484 0.000000 5 H 2.160972 1.084924 2.492161 3.046917 0.000000 6 H 2.166688 1.082476 3.053288 2.492161 1.758484 7 C 1.524476 2.560414 2.129553 2.142600 2.779542 8 H 2.225288 2.728853 3.042790 2.740049 2.885743 9 C 2.506813 3.746280 2.643720 3.021055 3.824760 10 H 3.488533 4.593669 3.701569 3.969400 4.577375 11 H 2.736803 4.126256 2.467634 3.174631 4.227842 12 C 2.560414 1.524476 2.793031 2.779541 2.142601 13 H 2.728853 2.225288 2.568316 2.885743 2.740050 14 C 3.746279 2.506813 4.097040 3.824759 3.021056 15 H 4.126256 2.736804 4.677942 4.227841 3.174632 16 H 4.593668 3.488534 4.798575 4.577373 3.969402 6 7 8 9 10 6 H 0.000000 7 C 2.793031 0.000000 8 H 2.568316 1.073907 0.000000 9 C 4.097040 1.314322 2.065283 0.000000 10 H 4.798575 2.084512 2.399087 1.072933 0.000000 11 H 4.677941 2.080243 3.028006 1.072879 1.836941 12 C 2.129553 3.917840 4.208918 5.006097 5.949470 13 H 3.042790 4.208918 4.731497 5.103121 6.124097 14 C 2.643720 5.006097 5.103122 6.182833 7.073131 15 H 2.467635 5.163178 5.033467 6.424462 7.211337 16 H 3.701568 5.949470 6.124097 7.073130 8.008327 11 12 13 14 15 11 H 0.000000 12 C 5.163177 0.000000 13 H 5.033467 1.073907 0.000000 14 C 6.424462 1.314322 2.065283 0.000000 15 H 6.828042 2.080243 3.028006 1.072879 0.000000 16 H 7.211336 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618239 -0.396741 -0.250761 2 6 0 -0.618239 0.396742 0.250763 3 1 0 0.723619 -1.302451 0.332626 4 1 0 0.458293 -0.672841 -1.287701 5 1 0 -0.458293 0.672842 1.287703 6 1 0 -0.723619 1.302451 -0.332624 7 6 0 1.912591 0.400635 -0.137311 8 1 0 1.838847 1.463815 -0.269547 9 6 0 3.086559 -0.139233 0.103073 10 1 0 3.974191 0.460309 0.165078 11 1 0 3.187527 -1.197661 0.246616 12 6 0 -1.912591 -0.400635 0.137311 13 1 0 -1.838846 -1.463815 0.269546 14 6 0 -3.086559 0.139232 -0.103074 15 1 0 -3.187527 1.197661 -0.246616 16 1 0 -3.974190 -0.460310 -0.165083 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162906 1.2881836 1.2438668 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 211.2487338614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688455778 A.U. after 12 cycles Convg = 0.5953D-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 -0.004687229 0.003337576 0.004210654 2 6 0.004687264 -0.003337580 -0.004210687 3 1 0.001525978 -0.002136924 -0.001905173 4 1 0.000210130 -0.000991011 -0.000601035 5 1 -0.000210118 0.000990899 0.000601020 6 1 -0.001526027 0.002136945 0.001905197 7 6 0.001802869 -0.006174997 0.000965920 8 1 -0.002504660 -0.001588776 -0.000073244 9 6 -0.000595278 -0.000395257 0.001549379 10 1 0.001606694 0.000756926 -0.001266482 11 1 0.001412633 0.002852066 -0.000854080 12 6 -0.001802804 0.006175078 -0.000965798 13 1 0.002504637 0.001588772 0.000073184 14 6 0.000595170 0.000395260 -0.001549531 15 1 -0.001412631 -0.002852069 0.000854065 16 1 -0.001606630 -0.000756907 0.001266610 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175078 RMS 0.002348739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004843809 RMS 0.001850559 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.606471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53122756D-03. Quartic linear search produced a step of 0.05130. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.06691963 RMS(Int)= 0.00168456 Iteration 2 RMS(Cart)= 0.00228353 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00435 0.00120 -0.01150 -0.01030 2.92336 R2 2.04558 0.00151 0.00121 0.00373 0.00494 2.05053 R3 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R4 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R5 2.05021 0.00086 0.00145 0.00247 0.00391 2.05412 R6 2.04558 0.00151 0.00121 0.00374 0.00494 2.05053 R7 2.88084 -0.00484 -0.00150 -0.01402 -0.01552 2.86532 R8 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R9 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R10 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 R11 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R12 2.02939 0.00200 0.00038 0.00441 0.00479 2.03418 R13 2.48371 0.00396 -0.00396 0.00398 0.00002 2.48373 R14 2.02745 0.00133 0.00028 0.00294 0.00322 2.03067 R15 2.02755 0.00001 0.00028 0.00015 0.00044 2.02799 A1 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A2 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A3 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A4 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A5 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A6 1.90647 0.00096 -0.00021 0.00272 0.00248 1.90896 A7 1.89803 0.00098 -0.00065 -0.00005 -0.00072 1.89731 A8 1.90825 0.00016 -0.00012 -0.00025 -0.00037 1.90788 A9 1.96586 -0.00319 0.00283 -0.00854 -0.00572 1.96014 A10 1.89286 -0.00127 -0.00091 -0.01043 -0.01138 1.88148 A11 1.90648 0.00096 -0.00021 0.00272 0.00248 1.90896 A12 1.89112 0.00239 -0.00100 0.01632 0.01531 1.90643 A13 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A14 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A15 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A16 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A17 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A18 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 A19 2.03796 -0.00288 -0.00289 -0.01377 -0.01668 2.02128 A20 2.16174 0.00225 0.00345 0.00944 0.01287 2.17461 A21 2.08347 0.00063 -0.00056 0.00428 0.00370 2.08718 A22 2.11035 0.00261 0.00082 0.01307 0.01389 2.12424 A23 2.11764 0.00088 0.00119 0.00475 0.00594 2.12358 A24 2.05519 -0.00349 -0.00201 -0.01782 -0.01983 2.03536 D1 1.07772 0.00087 0.00157 0.01275 0.01431 1.09203 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.03810 0.00105 0.00047 0.01490 0.01537 -1.02274 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07772 -0.00087 -0.00157 -0.01275 -0.01431 -1.09203 D6 1.02577 0.00018 -0.00110 0.00215 0.00106 1.02683 D7 -1.02577 -0.00018 0.00110 -0.00215 -0.00106 -1.02683 D8 1.03810 -0.00105 -0.00047 -0.01490 -0.01537 1.02274 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.56894 -0.00090 -0.00233 -0.12332 -0.12562 -0.69456 D11 2.57788 -0.00069 -0.00206 -0.11204 -0.11413 2.46375 D12 -2.68223 -0.00071 -0.00330 -0.12876 -0.13202 -2.81425 D13 0.46458 -0.00049 -0.00303 -0.11749 -0.12053 0.34406 D14 1.54206 -0.00108 -0.00147 -0.12710 -0.12856 1.41351 D15 -1.59430 -0.00087 -0.00121 -0.11583 -0.11707 -1.71137 D16 0.56894 0.00090 0.00233 0.12332 0.12562 0.69456 D17 -2.57788 0.00069 0.00206 0.11204 0.11413 -2.46375 D18 -1.54206 0.00108 0.00147 0.12710 0.12856 -1.41351 D19 1.59430 0.00087 0.00121 0.11583 0.11707 1.71137 D20 2.68223 0.00071 0.00330 0.12876 0.13202 2.81425 D21 -0.46458 0.00049 0.00303 0.11749 0.12053 -0.34406 D22 3.13081 -0.00041 -0.00055 -0.01382 -0.01441 3.11640 D23 -0.01357 -0.00028 -0.00070 -0.01033 -0.01106 -0.02463 D24 -0.00543 -0.00018 -0.00028 -0.00222 -0.00246 -0.00789 D25 3.13338 -0.00006 -0.00042 0.00127 0.00089 3.13427 D26 0.01357 0.00028 0.00070 0.01033 0.01106 0.02463 D27 -3.13081 0.00041 0.00055 0.01383 0.01442 -3.11640 D28 -3.13338 0.00006 0.00042 -0.00127 -0.00089 -3.13427 D29 0.00543 0.00018 0.00028 0.00223 0.00247 0.00789 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.166347 0.001800 NO RMS Displacement 0.067068 0.001200 NO Predicted change in Energy=-1.484848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554029 -0.542025 -0.906306 2 6 0 1.150546 -1.366488 0.338922 3 1 0 2.635214 -0.536468 -0.998148 4 1 0 1.147851 -1.025436 -1.791117 5 1 0 1.556725 -0.883076 1.223732 6 1 0 0.069362 -1.372044 0.430764 7 6 0 1.051263 0.886834 -0.838187 8 1 0 0.060066 1.016379 -0.438850 9 6 0 1.729915 1.936864 -1.243574 10 1 0 1.318774 2.926922 -1.194301 11 1 0 2.724098 1.847660 -1.641532 12 6 0 1.653312 -2.795347 0.270802 13 1 0 2.644509 -2.924891 -0.128535 14 6 0 0.974660 -3.845376 0.676188 15 1 0 -0.019522 -3.756173 1.074146 16 1 0 1.385802 -4.835435 0.626916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546975 0.000000 3 H 1.085092 2.163545 0.000000 4 H 1.086995 2.157171 1.755032 0.000000 5 H 2.157171 1.086995 2.493999 3.045777 0.000000 6 H 2.163545 1.085092 3.053453 2.493999 1.755032 7 C 1.516263 2.544190 2.135481 2.138734 2.763980 8 H 2.208860 2.733519 3.058682 2.679722 2.934637 9 C 2.507902 3.708381 2.645217 3.068195 3.750954 10 H 3.488822 4.562066 3.710332 4.000817 4.518805 11 H 2.760473 4.090111 2.471014 3.280489 4.126672 12 C 2.544189 1.516263 2.770721 2.763979 2.138734 13 H 2.733519 2.208860 2.541826 2.934637 2.679722 14 C 3.708381 2.507902 4.063214 3.750953 3.068196 15 H 4.090111 2.760473 4.659241 4.126671 3.280490 16 H 4.562065 3.488822 4.762665 4.518804 4.000818 6 7 8 9 10 6 H 0.000000 7 C 2.770721 0.000000 8 H 2.541826 1.076440 0.000000 9 C 4.063215 1.314332 2.069605 0.000000 10 H 4.762665 2.088142 2.409404 1.073164 0.000000 11 H 4.659241 2.089719 3.038838 1.074582 1.827500 12 C 2.135481 3.892399 4.191812 4.969207 5.916317 13 H 3.058682 4.191812 4.723267 5.071139 6.094026 14 C 2.645217 4.969207 5.071140 6.139234 7.034285 15 H 2.471014 5.134307 5.007269 6.390854 7.183359 16 H 3.710332 5.916317 6.094026 7.034285 7.973425 11 12 13 14 15 11 H 0.000000 12 C 5.134307 0.000000 13 H 5.007269 1.076440 0.000000 14 C 6.390854 1.314332 2.069605 0.000000 15 H 6.804800 2.089719 3.038838 1.074582 0.000000 16 H 7.183359 2.088142 2.409404 1.073164 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603267 -0.376888 -0.303820 2 6 0 -0.603267 0.376888 0.303821 3 1 0 0.706309 -1.341070 0.183172 4 1 0 0.407399 -0.556232 -1.357873 5 1 0 -0.407399 0.556233 1.357874 6 1 0 -0.706309 1.341070 -0.183171 7 6 0 1.898657 0.397464 -0.157541 8 1 0 1.829401 1.460386 -0.312852 9 6 0 3.063901 -0.143144 0.120700 10 1 0 3.956855 0.447911 0.191191 11 1 0 3.170988 -1.199111 0.288606 12 6 0 -1.898657 -0.397464 0.157541 13 1 0 -1.829401 -1.460386 0.312852 14 6 0 -3.063901 0.143143 -0.120700 15 1 0 -3.170988 1.199111 -0.288607 16 1 0 -3.956855 -0.447911 -0.191192 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7746084 1.3030735 1.2633682 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 211.7678414049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690134007 A.U. after 10 cycles Convg = 0.6469D-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 -0.000443711 0.001571606 0.000498719 2 6 0.000443694 -0.001571602 -0.000498803 3 1 -0.000158398 -0.000669477 -0.001248636 4 1 -0.000148740 -0.000177591 0.000454305 5 1 0.000148747 0.000177552 -0.000454298 6 1 0.000158385 0.000669488 0.001248645 7 6 -0.000674913 -0.003947275 0.000320375 8 1 -0.000785805 -0.000380693 -0.000859692 9 6 0.001205815 0.001375665 0.000524455 10 1 0.000503872 0.000303156 -0.000028019 11 1 0.000062246 0.000657971 -0.000153264 12 6 0.000674935 0.003947300 -0.000320331 13 1 0.000785812 0.000380693 0.000859706 14 6 -0.001205812 -0.001375663 -0.000524416 15 1 -0.000062240 -0.000657969 0.000153270 16 1 -0.000503887 -0.000303161 0.000027983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947300 RMS 0.001066089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002675974 RMS 0.000764006 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.13D+00 RLast= 4.33D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 1.38657. Iteration 1 RMS(Cart)= 0.09323504 RMS(Int)= 0.00325772 Iteration 2 RMS(Cart)= 0.00434900 RMS(Int)= 0.00005683 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00005653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92336 -0.00039 -0.01428 0.00000 -0.01428 2.90908 R2 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R3 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R4 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R5 2.05412 -0.00024 0.00543 0.00000 0.00543 2.05955 R6 2.05053 -0.00006 0.00686 0.00000 0.00686 2.05738 R7 2.86532 -0.00199 -0.02152 0.00000 -0.02152 2.84380 R8 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R9 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R10 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 R11 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R12 2.03418 0.00036 0.00664 0.00000 0.00664 2.04081 R13 2.48373 0.00268 0.00003 0.00000 0.00003 2.48375 R14 2.03067 0.00006 0.00446 0.00000 0.00446 2.03513 R15 2.02799 0.00009 0.00061 0.00000 0.00061 2.02859 A1 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A2 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A3 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A4 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A5 1.90643 0.00081 0.02122 0.00000 0.02122 1.92765 A6 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A7 1.89731 0.00043 -0.00099 0.00000 -0.00100 1.89631 A8 1.90788 0.00025 -0.00051 0.00000 -0.00051 1.90737 A9 1.96014 -0.00129 -0.00793 0.00000 -0.00792 1.95223 A10 1.88148 -0.00050 -0.01578 0.00000 -0.01585 1.86562 A11 1.90896 0.00031 0.00344 0.00000 0.00341 1.91237 A12 1.90643 0.00081 0.02123 0.00000 0.02123 1.92765 A13 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A14 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A15 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A16 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A17 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A18 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 A19 2.02128 -0.00064 -0.02313 0.00000 -0.02319 1.99809 A20 2.17461 0.00062 0.01785 0.00000 0.01779 2.19240 A21 2.08718 0.00002 0.00513 0.00000 0.00507 2.09225 A22 2.12424 0.00054 0.01926 0.00000 0.01925 2.14349 A23 2.12358 0.00028 0.00824 0.00000 0.00824 2.13182 A24 2.03536 -0.00083 -0.02750 0.00000 -0.02750 2.00786 D1 1.09203 0.00021 0.01984 0.00000 0.01982 1.11185 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.02274 0.00036 0.02131 0.00000 0.02129 -1.00145 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09203 -0.00021 -0.01984 0.00000 -0.01982 -1.11185 D6 1.02683 0.00014 0.00147 0.00000 0.00146 1.02829 D7 -1.02683 -0.00014 -0.00147 0.00000 -0.00146 -1.02829 D8 1.02274 -0.00036 -0.02131 0.00000 -0.02129 1.00145 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.69456 -0.00063 -0.17419 0.00000 -0.17410 -0.86866 D11 2.46375 -0.00079 -0.15826 0.00000 -0.15833 2.30542 D12 -2.81425 -0.00066 -0.18305 0.00000 -0.18296 -2.99721 D13 0.34406 -0.00082 -0.16712 0.00000 -0.16718 0.17687 D14 1.41351 -0.00072 -0.17825 0.00000 -0.17820 1.23531 D15 -1.71137 -0.00087 -0.16232 0.00000 -0.16243 -1.87380 D16 0.69456 0.00063 0.17418 0.00000 0.17410 0.86866 D17 -2.46375 0.00079 0.15825 0.00000 0.15833 -2.30542 D18 -1.41351 0.00072 0.17825 0.00000 0.17820 -1.23531 D19 1.71137 0.00087 0.16232 0.00000 0.16243 1.87380 D20 2.81425 0.00066 0.18305 0.00000 0.18296 2.99721 D21 -0.34406 0.00082 0.16712 0.00000 0.16718 -0.17687 D22 3.11640 0.00025 -0.01999 0.00000 -0.02010 3.09630 D23 -0.02463 0.00012 -0.01534 0.00000 -0.01545 -0.04008 D24 -0.00789 0.00009 -0.00342 0.00000 -0.00330 -0.01120 D25 3.13427 -0.00004 0.00123 0.00000 0.00134 3.13561 D26 0.02463 -0.00012 0.01534 0.00000 0.01545 0.04008 D27 -3.11640 -0.00025 0.01999 0.00000 0.02010 -3.09629 D28 -3.13427 0.00004 -0.00123 0.00000 -0.00134 -3.13561 D29 0.00789 -0.00009 0.00342 0.00000 0.00331 0.01120 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.236115 0.001800 NO RMS Displacement 0.093505 0.001200 NO Predicted change in Energy=-1.151710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511526 -0.570771 -0.931793 2 6 0 1.193049 -1.337742 0.364408 3 1 0 2.584248 -0.603801 -1.114791 4 1 0 1.032023 -1.082282 -1.766204 5 1 0 1.672552 -0.826231 1.198819 6 1 0 0.120327 -1.304712 0.547406 7 6 0 1.032144 0.854435 -0.871572 8 1 0 0.006163 0.968488 -0.554321 9 6 0 1.737761 1.913801 -1.199223 10 1 0 1.325815 2.904764 -1.173501 11 1 0 2.765219 1.855344 -1.516586 12 6 0 1.672431 -2.762947 0.304187 13 1 0 2.698413 -2.877000 -0.013065 14 6 0 0.966815 -3.822314 0.631838 15 1 0 -0.060644 -3.763856 0.949200 16 1 0 1.378763 -4.813276 0.606121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539419 0.000000 3 H 1.088720 2.159198 0.000000 4 H 1.089866 2.151905 1.750053 0.000000 5 H 2.151905 1.089866 2.496689 3.044208 0.000000 6 H 2.159198 1.088720 3.053700 2.496689 1.750053 7 C 1.504874 2.521740 2.143510 2.133363 2.742495 8 H 2.185846 2.751628 3.071278 2.593591 3.011871 9 C 2.509143 3.648860 2.657440 3.129864 3.641790 10 H 3.488876 4.514604 3.727885 4.041553 4.434913 11 H 2.792805 4.025625 2.498315 3.419930 3.969659 12 C 2.521740 1.504874 2.739858 2.742494 2.133363 13 H 2.751628 2.185846 2.528690 3.011871 2.593590 14 C 3.648860 2.509143 4.003202 3.641789 3.129863 15 H 4.025624 2.792805 4.608847 3.969658 3.419930 16 H 4.514605 3.488876 4.704723 4.434915 4.041550 6 7 8 9 10 6 H 0.000000 7 C 2.739859 0.000000 8 H 2.528690 1.079951 0.000000 9 C 4.003203 1.314346 2.075559 0.000000 10 H 4.704722 2.093144 2.423640 1.073484 0.000000 11 H 4.608847 2.102715 3.053664 1.076944 1.814077 12 C 2.143510 3.857179 4.175775 4.912890 5.867423 13 H 3.071278 4.175775 4.725352 5.028082 6.054704 14 C 2.657440 4.912890 5.028082 6.070433 6.974360 15 H 2.498315 5.083110 4.965896 6.331333 7.134327 16 H 3.727885 5.867424 6.054705 6.974361 7.920732 11 12 13 14 15 11 H 0.000000 12 C 5.083110 0.000000 13 H 4.965896 1.079951 0.000000 14 C 6.331333 1.314346 2.075559 0.000000 15 H 6.755813 2.102715 3.053664 1.076944 0.000000 16 H 7.134328 2.093144 2.423640 1.073484 1.814077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579980 -0.334261 0.379929 2 6 0 0.579980 0.334261 -0.379928 3 1 0 -0.672818 -1.369477 0.055860 4 1 0 -0.334760 -0.355560 1.441636 5 1 0 0.334760 0.355560 -1.441635 6 1 0 0.672818 1.369477 -0.055860 7 6 0 -1.878627 0.398561 0.177113 8 1 0 -1.822183 1.463962 0.344537 9 6 0 -3.028051 -0.154370 -0.140058 10 1 0 -3.931401 0.418310 -0.231519 11 1 0 -3.137173 -1.210126 -0.322484 12 6 0 1.878626 -0.398561 -0.177113 13 1 0 1.822182 -1.463962 -0.344537 14 6 0 3.028051 0.154370 0.140057 15 1 0 3.137173 1.210126 0.322486 16 1 0 3.931402 -0.418309 0.231513 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9492082 1.3261758 1.2944959 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 212.5428847281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691114371 A.U. after 12 cycles Convg = 0.6061D-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 0.005157052 -0.001777795 -0.004844294 2 6 -0.005157116 0.001777840 0.004844127 3 1 -0.002166298 0.001452582 0.000070198 4 1 -0.000302921 0.001208253 0.001947723 5 1 0.000302925 -0.001208190 -0.001947688 6 1 0.002166334 -0.001452593 -0.000070217 7 6 -0.004611427 -0.000297836 -0.001729177 8 1 0.001723080 0.001444903 -0.001242554 9 6 0.003724439 0.003872365 -0.000491928 10 1 -0.001238814 -0.000340495 0.001601556 11 1 -0.001746457 -0.002510670 0.000220834 12 6 0.004611385 0.000297775 0.001729126 13 1 -0.001723049 -0.001444898 0.001242676 14 6 -0.003724321 -0.003872373 0.000492259 15 1 0.001746459 0.002510679 -0.000220810 16 1 0.001238728 0.000340453 -0.001601833 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157116 RMS 0.002406992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005393447 RMS 0.001462353 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Eigenvalues --- 0.00172 0.00237 0.00237 0.01274 0.01336 Eigenvalues --- 0.02681 0.02681 0.02682 0.02791 0.03969 Eigenvalues --- 0.04001 0.05323 0.05336 0.09070 0.09155 Eigenvalues --- 0.12697 0.12745 0.15445 0.15995 0.16000 Eigenvalues --- 0.16000 0.16007 0.16121 0.20851 0.21934 Eigenvalues --- 0.22001 0.23411 0.27609 0.28519 0.30300 Eigenvalues --- 0.37089 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37421 Eigenvalues --- 0.53930 0.595181000.000001000.000001000.00000 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=-1.66224743D-03. Quartic linear search produced a step of 0.02927. Iteration 1 RMS(Cart)= 0.07976120 RMS(Int)= 0.00231298 Iteration 2 RMS(Cart)= 0.00364226 RMS(Int)= 0.00009576 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00009569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90908 0.00539 -0.00042 0.01445 0.01404 2.92312 R2 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R3 2.05955 -0.00192 0.00016 -0.00474 -0.00458 2.05497 R4 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R5 2.05955 -0.00192 0.00016 -0.00474 -0.00458 2.05497 R6 2.05738 -0.00219 0.00020 -0.00517 -0.00497 2.05242 R7 2.84380 0.00267 -0.00063 0.00689 0.00626 2.85006 R8 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R9 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R10 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 R11 2.03513 -0.00160 0.00013 -0.00351 -0.00338 2.03175 R12 2.04081 -0.00185 0.00019 -0.00397 -0.00378 2.03703 R13 2.48375 0.00089 0.00000 0.00354 0.00354 2.48730 R14 2.03513 -0.00159 0.00013 -0.00351 -0.00338 2.03175 R15 2.02859 0.00020 0.00002 0.00036 0.00038 2.02897 A1 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A2 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A3 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A4 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A5 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A6 1.91237 -0.00061 0.00010 -0.00384 -0.00374 1.90863 A7 1.89631 -0.00038 -0.00003 0.00037 0.00034 1.89665 A8 1.90737 0.00026 -0.00002 0.00376 0.00374 1.91111 A9 1.95223 0.00139 -0.00023 0.00235 0.00213 1.95435 A10 1.86562 0.00064 -0.00046 0.00530 0.00481 1.87044 A11 1.91237 -0.00061 0.00010 -0.00384 -0.00374 1.90863 A12 1.92765 -0.00131 0.00062 -0.00768 -0.00706 1.92059 A13 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A14 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A15 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A16 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A17 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A18 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 A19 1.99809 0.00261 -0.00068 0.01256 0.01160 2.00969 A20 2.19240 -0.00174 0.00052 -0.00674 -0.00649 2.18591 A21 2.09225 -0.00085 0.00015 -0.00459 -0.00472 2.08753 A22 2.14349 -0.00232 0.00056 -0.01126 -0.01072 2.13277 A23 2.13182 -0.00057 0.00024 -0.00291 -0.00270 2.12912 A24 2.00786 0.00289 -0.00080 0.01423 0.01340 2.02126 D1 1.11185 -0.00069 0.00058 -0.00859 -0.00802 1.10383 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00145 -0.00055 0.00062 -0.00554 -0.00492 -1.00637 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11185 0.00069 -0.00058 0.00859 0.00802 -1.10383 D6 1.02829 0.00015 0.00004 0.00306 0.00310 1.03139 D7 -1.02829 -0.00015 -0.00004 -0.00306 -0.00310 -1.03139 D8 1.00145 0.00055 -0.00062 0.00554 0.00492 1.00637 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.86866 -0.00002 -0.00510 -0.11631 -0.12133 -0.98999 D11 2.30542 -0.00077 -0.00463 -0.16058 -0.16529 2.14013 D12 -2.99721 -0.00039 -0.00535 -0.11732 -0.12260 -3.11980 D13 0.17687 -0.00114 -0.00489 -0.16159 -0.16655 0.01032 D14 1.23531 -0.00002 -0.00522 -0.11690 -0.12205 1.11326 D15 -1.87380 -0.00077 -0.00475 -0.16117 -0.16601 -2.03981 D16 0.86866 0.00002 0.00510 0.11631 0.12133 0.98999 D17 -2.30542 0.00077 0.00463 0.16058 0.16529 -2.14013 D18 -1.23531 0.00002 0.00522 0.11690 0.12205 -1.11326 D19 1.87380 0.00077 0.00475 0.16117 0.16601 2.03981 D20 2.99721 0.00039 0.00535 0.11732 0.12259 3.11980 D21 -0.17687 0.00114 0.00489 0.16159 0.16655 -0.01032 D22 3.09630 0.00138 -0.00059 0.05114 0.05044 -3.13644 D23 -0.04008 0.00090 -0.00045 0.03676 0.03619 -0.00389 D24 -0.01120 0.00054 -0.00010 0.00439 0.00440 -0.00679 D25 3.13561 0.00005 0.00004 -0.01000 -0.00985 3.12576 D26 0.04008 -0.00090 0.00045 -0.03676 -0.03620 0.00389 D27 -3.09629 -0.00138 0.00059 -0.05115 -0.05045 3.13644 D28 -3.13561 -0.00005 -0.00004 0.01000 0.00985 -3.12576 D29 0.01120 -0.00054 0.00010 -0.00440 -0.00441 0.00679 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.211501 0.001800 NO RMS Displacement 0.080176 0.001200 NO Predicted change in Energy=-1.044203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472117 -0.593256 -0.957119 2 6 0 1.232458 -1.315256 0.389734 3 1 0 2.529535 -0.625994 -1.202865 4 1 0 0.943808 -1.132365 -1.739925 5 1 0 1.760767 -0.776147 1.172540 6 1 0 0.175040 -1.282518 0.635480 7 6 0 0.993171 0.836479 -0.924112 8 1 0 -0.045463 0.965794 -0.666242 9 6 0 1.738919 1.893139 -1.168586 10 1 0 1.343681 2.890511 -1.125779 11 1 0 2.782322 1.813288 -1.415343 12 6 0 1.711405 -2.744991 0.356728 13 1 0 2.750038 -2.874306 0.098857 14 6 0 0.965657 -3.801651 0.601202 15 1 0 -0.077746 -3.721800 0.847958 16 1 0 1.360895 -4.799024 0.558395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546846 0.000000 3 H 1.086092 2.166532 0.000000 4 H 1.087444 2.156900 1.749107 0.000000 5 H 2.156900 1.087443 2.501219 3.045779 0.000000 6 H 2.166532 1.086092 3.058460 2.501219 1.749106 7 C 1.508185 2.532472 2.139379 2.131744 2.754218 8 H 2.195062 2.819815 3.074470 2.556115 3.110940 9 C 2.509594 3.602591 2.640507 3.179985 3.550554 10 H 3.490212 4.471871 3.711873 4.089084 4.347484 11 H 2.778140 3.930415 2.461533 3.487457 3.800775 12 C 2.532472 1.508185 2.755325 2.754219 2.131744 13 H 2.819815 2.195062 2.607299 3.110939 2.556115 14 C 3.602591 2.509594 3.973055 3.550555 3.179984 15 H 3.930416 2.778140 4.537379 3.800775 3.487457 16 H 4.471871 3.490212 4.677813 4.347484 4.089084 6 7 8 9 10 6 H 0.000000 7 C 2.755324 0.000000 8 H 2.607299 1.077952 0.000000 9 C 3.973055 1.316221 2.072761 0.000000 10 H 4.677813 2.093461 2.417733 1.073684 0.000000 11 H 4.537379 2.096789 3.045614 1.075154 1.820424 12 C 2.139379 3.870831 4.231191 4.882580 5.838830 13 H 3.074470 4.231190 4.811088 5.035603 6.058935 14 C 2.640507 4.882580 5.035604 6.013378 6.921734 15 H 2.461533 5.006496 4.926193 6.236526 7.045478 16 H 3.711873 5.838830 6.058935 6.921734 7.871829 11 12 13 14 15 11 H 0.000000 12 C 5.006496 0.000000 13 H 4.926193 1.077952 0.000000 14 C 6.236526 1.316221 2.072761 0.000000 15 H 6.628704 2.096789 3.045614 1.075154 0.000000 16 H 7.045478 2.093461 2.417734 1.073684 1.820424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563982 0.268451 0.456116 2 6 0 -0.563982 -0.268451 -0.456115 3 1 0 0.669178 1.339563 0.310348 4 1 0 0.276882 0.112320 1.493289 5 1 0 -0.276882 -0.112320 -1.493289 6 1 0 -0.669178 -1.339563 -0.310347 7 6 0 1.879316 -0.420718 0.192363 8 1 0 1.862563 -1.493793 0.293398 9 6 0 2.997289 0.182637 -0.151930 10 1 0 3.905195 -0.361515 -0.331931 11 1 0 3.057502 1.248612 -0.278531 12 6 0 -1.879316 0.420718 -0.192363 13 1 0 -1.862563 1.493793 -0.293397 14 6 0 -2.997289 -0.182637 0.151929 15 1 0 -3.057502 -1.248612 0.278531 16 1 0 -3.905195 0.361516 0.331931 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8538350 1.3394093 1.3161627 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 212.6060617803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692217985 A.U. after 12 cycles Convg = 0.4958D-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 0.001746453 -0.000733688 -0.003941229 2 6 -0.001746419 0.000733665 0.003941323 3 1 -0.000561353 0.000549027 0.000353571 4 1 -0.000197036 -0.000289491 0.001167425 5 1 0.000197027 0.000289553 -0.001167427 6 1 0.000561363 -0.000549036 -0.000353581 7 6 -0.000806764 0.000696221 0.001454616 8 1 0.000351023 0.000249991 -0.000994655 9 6 0.001132622 0.000598155 0.000919510 10 1 -0.000673396 -0.000431621 0.000010009 11 1 -0.000520567 -0.000983439 -0.000368754 12 6 0.000806718 -0.000696259 -0.001454694 13 1 -0.000351015 -0.000249989 0.000994682 14 6 -0.001132651 -0.000598157 -0.000919673 15 1 0.000520576 0.000983441 0.000368811 16 1 0.000673417 0.000431628 -0.000009934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003941323 RMS 0.001123167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001183911 RMS 0.000577092 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.06D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00237 0.00237 0.01263 0.01462 Eigenvalues --- 0.02637 0.02681 0.02682 0.02942 0.03921 Eigenvalues --- 0.04000 0.05109 0.05329 0.09095 0.09473 Eigenvalues --- 0.12073 0.12705 0.13784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16079 0.20547 0.21947 Eigenvalues --- 0.22000 0.24034 0.27751 0.28519 0.30341 Eigenvalues --- 0.36428 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37454 Eigenvalues --- 0.53930 0.596631000.000001000.000001000.00000 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=-4.72786781D-04. Quartic linear search produced a step of 0.47775. Iteration 1 RMS(Cart)= 0.07648969 RMS(Int)= 0.00210098 Iteration 2 RMS(Cart)= 0.00279084 RMS(Int)= 0.00006160 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92312 0.00113 0.00671 0.00168 0.00839 2.93150 R2 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R3 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R4 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R5 2.05497 -0.00060 -0.00219 -0.00091 -0.00310 2.05187 R6 2.05242 -0.00064 -0.00237 -0.00088 -0.00326 2.04916 R7 2.85006 0.00031 0.00299 -0.00118 0.00181 2.85186 R8 2.03703 -0.00055 -0.00181 -0.00081 -0.00261 2.03442 R9 2.48730 -0.00079 0.00169 -0.00294 -0.00125 2.48605 R10 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 R11 2.03175 -0.00035 -0.00162 -0.00028 -0.00189 2.02986 R12 2.03703 -0.00055 -0.00181 -0.00081 -0.00261 2.03442 R13 2.48730 -0.00079 0.00169 -0.00294 -0.00125 2.48605 R14 2.03175 -0.00035 -0.00162 -0.00027 -0.00189 2.02986 R15 2.02897 -0.00015 0.00018 -0.00062 -0.00044 2.02853 A1 1.91111 0.00041 0.00179 -0.00112 0.00063 1.91174 A2 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A3 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94478 A4 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A5 1.92059 -0.00002 -0.00337 -0.00150 -0.00492 1.91568 A6 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A7 1.89665 -0.00031 0.00016 -0.00469 -0.00450 1.89215 A8 1.91111 0.00041 0.00179 -0.00112 0.00063 1.91174 A9 1.95435 -0.00113 0.00102 -0.01056 -0.00957 1.94478 A10 1.87044 0.00022 0.00230 0.00758 0.00987 1.88031 A11 1.90863 0.00089 -0.00179 0.01109 0.00928 1.91791 A12 1.92059 -0.00002 -0.00337 -0.00150 -0.00492 1.91568 A13 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A14 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A15 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A16 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A17 2.13277 -0.00081 -0.00512 -0.00346 -0.00870 2.12407 A18 2.02126 0.00118 0.00640 0.00571 0.01199 2.03325 A19 2.00969 0.00094 0.00554 0.00289 0.00828 2.01798 A20 2.18591 -0.00112 -0.00310 -0.00447 -0.00772 2.17819 A21 2.08753 0.00019 -0.00225 0.00189 -0.00051 2.08702 A22 2.13277 -0.00081 -0.00512 -0.00345 -0.00870 2.12407 A23 2.12912 -0.00037 -0.00129 -0.00200 -0.00341 2.12571 A24 2.02126 0.00118 0.00640 0.00571 0.01199 2.03325 D1 1.10383 -0.00031 -0.00383 -0.00580 -0.00962 1.09421 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00637 -0.00050 -0.00235 -0.00982 -0.01217 -1.01854 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10383 0.00031 0.00383 0.00580 0.00962 -1.09421 D6 1.03139 -0.00019 0.00148 -0.00402 -0.00255 1.02884 D7 -1.03139 0.00019 -0.00148 0.00402 0.00255 -1.02884 D8 1.00637 0.00050 0.00235 0.00982 0.01217 1.01853 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.98999 -0.00027 -0.05796 -0.09380 -0.15171 -1.14170 D11 2.14013 -0.00009 -0.07897 -0.06168 -0.14064 1.99949 D12 -3.11980 0.00000 -0.05857 -0.08411 -0.14267 3.02071 D13 0.01032 0.00017 -0.07957 -0.05199 -0.13160 -0.12128 D14 1.11326 -0.00079 -0.05831 -0.09903 -0.15733 0.95593 D15 -2.03981 -0.00061 -0.07931 -0.06690 -0.14626 -2.18607 D16 0.98999 0.00027 0.05796 0.09381 0.15171 1.14170 D17 -2.14013 0.00009 0.07897 0.06168 0.14064 -1.99949 D18 -1.11326 0.00079 0.05831 0.09903 0.15733 -0.95593 D19 2.03981 0.00061 0.07931 0.06690 0.14626 2.18607 D20 3.11980 0.00000 0.05857 0.08412 0.14267 -3.02071 D21 -0.01032 -0.00017 0.07957 0.05199 0.13160 0.12128 D22 -3.13644 -0.00024 0.02410 -0.03171 -0.00765 3.13909 D23 -0.00389 0.00036 0.01729 0.00355 0.02080 0.01691 D24 -0.00679 -0.00005 0.00210 0.00174 0.00388 -0.00292 D25 3.12576 0.00055 -0.00471 0.03699 0.03233 -3.12510 D26 0.00389 -0.00036 -0.01729 -0.00355 -0.02080 -0.01692 D27 3.13644 0.00024 -0.02410 0.03172 0.00765 -3.13909 D28 -3.12576 -0.00055 0.00471 -0.03700 -0.03233 3.12510 D29 0.00679 0.00005 -0.00211 -0.00173 -0.00388 0.00292 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.205774 0.001800 NO RMS Displacement 0.076736 0.001200 NO Predicted change in Energy=-3.945836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433994 -0.616324 -0.977052 2 6 0 1.270581 -1.292188 0.409667 3 1 0 2.474726 -0.655373 -1.279058 4 1 0 0.857361 -1.180643 -1.703693 5 1 0 1.847215 -0.727869 1.136307 6 1 0 0.229849 -1.253139 0.711673 7 6 0 0.963919 0.817491 -0.950393 8 1 0 -0.088807 0.959087 -0.775132 9 6 0 1.740278 1.865495 -1.122586 10 1 0 1.353334 2.866432 -1.096228 11 1 0 2.792194 1.763250 -1.314478 12 6 0 1.740656 -2.726004 0.383007 13 1 0 2.793383 -2.867600 0.207748 14 6 0 0.964297 -3.774007 0.555201 15 1 0 -0.087619 -3.671762 0.747094 16 1 0 1.351241 -4.774945 0.528845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551285 0.000000 3 H 1.084369 2.169629 0.000000 4 H 1.085803 2.156265 1.752739 0.000000 5 H 2.156265 1.085803 2.496601 3.041449 0.000000 6 H 2.169629 1.084369 3.059380 2.496601 1.752739 7 C 1.509141 2.528745 2.135389 2.138073 2.742748 8 H 2.200368 2.884429 3.071177 2.517123 3.201188 9 C 2.504878 3.541098 2.630337 3.224312 3.440867 10 H 3.485728 4.423652 3.700549 4.122357 4.259945 11 H 2.760604 3.824093 2.439626 3.544231 3.620084 12 C 2.528745 1.509141 2.754783 2.742748 2.138073 13 H 2.884429 2.200368 2.684415 3.201188 2.517123 14 C 3.541098 2.504878 3.920687 3.440868 3.224312 15 H 3.824093 2.760604 4.446292 3.620085 3.544231 16 H 4.423652 3.485728 4.636982 4.259946 4.122357 6 7 8 9 10 6 H 0.000000 7 C 2.754783 0.000000 8 H 2.684414 1.076568 0.000000 9 C 3.920686 1.315559 2.070713 0.000000 10 H 4.636981 2.090711 2.412642 1.073451 0.000000 11 H 4.446291 2.090361 3.039366 1.074153 1.826189 12 C 2.135389 3.864923 4.274122 4.832046 5.797715 13 H 3.071177 4.274123 4.890461 5.028022 6.054191 14 C 2.630337 4.832046 5.028021 5.934737 6.853759 15 H 2.439626 4.913307 4.874622 6.123571 6.944218 16 H 3.700549 5.797715 6.054190 6.853759 7.812267 11 12 13 14 15 11 H 0.000000 12 C 4.913307 0.000000 13 H 4.874623 1.076568 0.000000 14 C 6.123571 1.315559 2.070713 0.000000 15 H 6.487122 2.090361 3.039366 1.074153 0.000000 16 H 6.944219 2.090711 2.412641 1.073451 1.826189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544001 -0.160738 0.529006 2 6 0 0.544001 0.160737 -0.529006 3 1 0 -0.652907 -1.235604 0.622050 4 1 0 -0.212378 0.222443 1.489301 5 1 0 0.212377 -0.222444 -1.489301 6 1 0 0.652907 1.235604 -0.622050 7 6 0 -1.870896 0.456526 0.160437 8 1 0 -1.898754 1.532728 0.156937 9 6 0 -2.955440 -0.222124 -0.145983 10 1 0 -3.876451 0.267701 -0.399175 11 1 0 -2.970090 -1.296153 -0.138723 12 6 0 1.870896 -0.456526 -0.160437 13 1 0 1.898755 -1.532728 -0.156937 14 6 0 2.955440 0.222125 0.145983 15 1 0 2.970090 1.296153 0.138722 16 1 0 3.876452 -0.267701 0.399174 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9224686 1.3639522 1.3466078 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 213.1273097087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692484780 A.U. after 12 cycles Convg = 0.5131D-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 -0.000280719 0.000813239 -0.000171614 2 6 0.000280675 -0.000813242 0.000171526 3 1 0.000320750 -0.000430913 0.000109863 4 1 0.000136173 0.000047925 0.000156650 5 1 -0.000136165 -0.000047991 -0.000156660 6 1 -0.000320765 0.000430923 -0.000109855 7 6 -0.000836894 -0.000510396 -0.001219782 8 1 -0.000197354 -0.000208611 0.000767907 9 6 -0.000118789 0.000274954 -0.000988690 10 1 0.000414104 0.000047775 0.000534569 11 1 0.000499104 0.000381059 0.000395753 12 6 0.000836969 0.000510445 0.001219948 13 1 0.000197342 0.000208605 -0.000767987 14 6 0.000118802 -0.000274931 0.000988846 15 1 -0.000499118 -0.000381063 -0.000395829 16 1 -0.000414115 -0.000047776 -0.000534648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219948 RMS 0.000512948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037108 RMS 0.000343888 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 6.76D-01 RLast= 5.08D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01575 Eigenvalues --- 0.02681 0.02682 0.02684 0.03340 0.04078 Eigenvalues --- 0.04082 0.05151 0.05361 0.08982 0.09233 Eigenvalues --- 0.12310 0.12630 0.13829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16080 0.20460 0.21958 Eigenvalues --- 0.22000 0.23748 0.27732 0.28519 0.30415 Eigenvalues --- 0.36487 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37262 0.37474 Eigenvalues --- 0.53930 0.602541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.54503987D-05. Quartic linear search produced a step of -0.20038. Iteration 1 RMS(Cart)= 0.00820266 RMS(Int)= 0.00006868 Iteration 2 RMS(Cart)= 0.00009353 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93150 0.00055 -0.00168 0.00255 0.00087 2.93237 R2 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R3 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R4 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R5 2.05187 -0.00020 0.00062 -0.00082 -0.00020 2.05167 R6 2.04916 0.00029 0.00065 0.00025 0.00090 2.05006 R7 2.85186 0.00005 -0.00036 -0.00053 -0.00089 2.85097 R8 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R9 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R10 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 R11 2.02986 0.00038 0.00038 0.00065 0.00103 2.03088 R12 2.03442 0.00029 0.00052 0.00031 0.00083 2.03525 R13 2.48605 0.00104 0.00025 0.00062 0.00087 2.48692 R14 2.02986 0.00038 0.00038 0.00065 0.00103 2.03088 R15 2.02853 -0.00009 0.00009 -0.00037 -0.00028 2.02825 A1 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A2 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A3 1.94478 -0.00001 0.00192 -0.00358 -0.00165 1.94313 A4 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A5 1.91568 0.00035 0.00099 0.00274 0.00373 1.91941 A6 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A7 1.89215 -0.00003 0.00090 -0.00264 -0.00174 1.89041 A8 1.91174 -0.00030 -0.00013 -0.00208 -0.00220 1.90954 A9 1.94478 -0.00001 0.00192 -0.00358 -0.00165 1.94313 A10 1.88031 -0.00001 -0.00198 0.00201 0.00003 1.88034 A11 1.91791 -0.00001 -0.00186 0.00366 0.00180 1.91971 A12 1.91568 0.00035 0.00099 0.00274 0.00373 1.91941 A13 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A14 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A15 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A16 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A17 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A18 2.03325 -0.00048 -0.00240 -0.00038 -0.00283 2.03042 A19 2.01798 -0.00027 -0.00166 -0.00042 -0.00216 2.01581 A20 2.17819 -0.00003 0.00155 -0.00149 -0.00002 2.17817 A21 2.08702 0.00030 0.00010 0.00191 0.00193 2.08895 A22 2.12407 0.00035 0.00174 0.00048 0.00218 2.12625 A23 2.12571 0.00014 0.00068 0.00016 0.00080 2.12651 A24 2.03325 -0.00048 -0.00240 -0.00038 -0.00283 2.03042 D1 1.09421 0.00019 0.00193 0.00025 0.00218 1.09639 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01854 0.00023 0.00244 -0.00032 0.00212 -1.01641 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09421 -0.00019 -0.00193 -0.00025 -0.00218 -1.09639 D6 1.02884 0.00004 0.00051 -0.00057 -0.00006 1.02879 D7 -1.02884 -0.00004 -0.00051 0.00057 0.00006 -1.02879 D8 1.01853 -0.00023 -0.00244 0.00032 -0.00212 1.01641 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.14170 0.00026 0.03040 -0.01728 0.01310 -1.12860 D11 1.99949 -0.00024 0.02818 -0.03904 -0.01086 1.98863 D12 3.02071 0.00040 0.02859 -0.01415 0.01444 3.03515 D13 -0.12128 -0.00010 0.02637 -0.03591 -0.00952 -0.13081 D14 0.95593 0.00021 0.03153 -0.02047 0.01104 0.96697 D15 -2.18607 -0.00029 0.02931 -0.04223 -0.01292 -2.19898 D16 1.14170 -0.00026 -0.03040 0.01728 -0.01311 1.12860 D17 -1.99949 0.00024 -0.02818 0.03904 0.01086 -1.98863 D18 -0.95593 -0.00021 -0.03153 0.02047 -0.01104 -0.96697 D19 2.18607 0.00029 -0.02931 0.04224 0.01292 2.19898 D20 -3.02071 -0.00040 -0.02859 0.01415 -0.01444 -3.03515 D21 0.12128 0.00010 -0.02637 0.03591 0.00952 0.13081 D22 3.13909 0.00078 0.00153 0.02250 0.02404 -3.12005 D23 0.01691 -0.00017 -0.00417 0.00613 0.00198 0.01889 D24 -0.00292 0.00026 -0.00078 -0.00006 -0.00085 -0.00377 D25 -3.12510 -0.00069 -0.00648 -0.01643 -0.02292 3.13517 D26 -0.01692 0.00017 0.00417 -0.00613 -0.00198 -0.01889 D27 -3.13909 -0.00078 -0.00153 -0.02250 -0.02404 3.12005 D28 3.12510 0.00069 0.00648 0.01643 0.02292 -3.13517 D29 0.00292 -0.00026 0.00078 0.00007 0.00085 0.00377 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.024234 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-6.113502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433565 -0.620648 -0.979448 2 6 0 1.271011 -1.287864 0.412064 3 1 0 2.474887 -0.663907 -1.280553 4 1 0 0.856718 -1.191249 -1.700834 5 1 0 1.847858 -0.717263 1.133450 6 1 0 0.229689 -1.244605 0.713168 7 6 0 0.961964 0.812280 -0.959504 8 1 0 -0.089264 0.951816 -0.771376 9 6 0 1.739174 1.861157 -1.125976 10 1 0 1.355510 2.862641 -1.083406 11 1 0 2.793397 1.761894 -1.309644 12 6 0 1.742611 -2.720793 0.392119 13 1 0 2.793840 -2.860328 0.203991 14 6 0 0.965401 -3.769669 0.558591 15 1 0 -0.088822 -3.670406 0.742258 16 1 0 1.349065 -4.771153 0.516020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551743 0.000000 3 H 1.084844 2.168776 0.000000 4 H 1.085696 2.155299 1.753053 0.000000 5 H 2.155298 1.085696 2.494678 3.039768 0.000000 6 H 2.168776 1.084844 3.058275 2.494678 1.753054 7 C 1.508671 2.527314 2.138021 2.138873 2.739482 8 H 2.198851 2.875247 3.073222 2.520219 3.188515 9 C 2.504840 3.535686 2.634599 3.228990 3.430024 10 H 3.485714 4.412512 3.705187 4.130864 4.239407 11 H 2.763092 3.818764 2.446795 3.553141 3.606795 12 C 2.527314 1.508671 2.750425 2.739482 2.138873 13 H 2.875247 2.198851 2.670181 3.188514 2.520219 14 C 3.535686 2.504840 3.912385 3.430024 3.228990 15 H 3.818764 2.763092 4.438851 3.606794 3.553141 16 H 4.412512 3.485714 4.622188 4.239406 4.130864 6 7 8 9 10 6 H 0.000000 7 C 2.750425 0.000000 8 H 2.670181 1.077007 0.000000 9 C 3.912385 1.316021 2.072638 0.000000 10 H 4.622188 2.091461 2.415779 1.073304 0.000000 11 H 4.438852 2.092489 3.042317 1.074696 1.824924 12 C 2.138021 3.862499 4.265857 4.826892 5.788070 13 H 3.073222 4.265857 4.878121 5.017325 6.039748 14 C 2.634599 4.826891 5.017325 5.928127 6.843674 15 H 2.446795 4.908627 4.863746 6.118011 6.935405 16 H 3.705187 5.788070 6.039748 6.843674 7.799553 11 12 13 14 15 11 H 0.000000 12 C 4.908627 0.000000 13 H 4.863746 1.077007 0.000000 14 C 6.118011 1.316021 2.072638 0.000000 15 H 6.482852 2.092489 3.042317 1.074696 0.000000 16 H 6.935405 2.091461 2.415779 1.073304 1.824924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541350 -0.158486 -0.532727 2 6 0 -0.541350 0.158486 0.532728 3 1 0 0.646223 -1.233741 -0.631301 4 1 0 0.203311 0.229848 -1.488584 5 1 0 -0.203311 -0.229848 1.488584 6 1 0 -0.646223 1.233741 0.631301 7 6 0 1.868939 0.457348 -0.166199 8 1 0 1.890724 1.533938 -0.145645 9 6 0 2.952186 -0.222542 0.144021 10 1 0 3.868337 0.265579 0.416761 11 1 0 2.967250 -1.297127 0.140463 12 6 0 -1.868940 -0.457348 0.166199 13 1 0 -1.890724 -1.533938 0.145644 14 6 0 -2.952186 0.222542 -0.144021 15 1 0 -2.967250 1.297127 -0.140464 16 1 0 -3.868337 -0.265578 -0.416762 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8332646 1.3668613 1.3499651 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 213.1831721598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692528354 A.U. after 12 cycles Convg = 0.4298D-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 0.000007631 -0.000010301 -0.000721208 2 6 -0.000007626 0.000010311 0.000721219 3 1 -0.000064381 -0.000011126 -0.000023225 4 1 0.000137272 0.000083715 -0.000018154 5 1 -0.000137276 -0.000083712 0.000018157 6 1 0.000064386 0.000011125 0.000023227 7 6 -0.000088030 -0.000048948 0.000434554 8 1 0.000014272 0.000016005 -0.000237980 9 6 0.000114419 0.000102524 0.000353644 10 1 0.000018474 0.000075897 -0.000169910 11 1 -0.000076282 0.000018973 -0.000242900 12 6 0.000088012 0.000048949 -0.000434658 13 1 -0.000014262 -0.000016002 0.000238043 14 6 -0.000114423 -0.000102541 -0.000353640 15 1 0.000076291 -0.000018970 0.000242934 16 1 -0.000018478 -0.000075901 0.000169898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721219 RMS 0.000209788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664756 RMS 0.000125786 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= 7.13D-01 RLast= 6.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01261 0.01646 Eigenvalues --- 0.02652 0.02681 0.02681 0.03898 0.04093 Eigenvalues --- 0.04532 0.05158 0.05372 0.08956 0.09157 Eigenvalues --- 0.12291 0.12619 0.13828 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16121 0.20269 0.21956 Eigenvalues --- 0.22001 0.23442 0.27718 0.28519 0.30111 Eigenvalues --- 0.36509 0.37188 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37506 Eigenvalues --- 0.53930 0.595951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48334201D-06. Quartic linear search produced a step of -0.22213. Iteration 1 RMS(Cart)= 0.00699053 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93237 0.00066 -0.00019 0.00204 0.00184 2.93421 R2 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R3 2.05167 -0.00010 0.00005 -0.00030 -0.00026 2.05141 R4 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R5 2.05167 -0.00010 0.00005 -0.00030 -0.00026 2.05141 R6 2.05006 -0.00005 -0.00020 0.00007 -0.00013 2.04993 R7 2.85097 0.00016 0.00020 0.00058 0.00078 2.85175 R8 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R9 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R10 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 R11 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R12 2.03525 -0.00005 -0.00018 0.00006 -0.00013 2.03512 R13 2.48692 0.00020 -0.00019 0.00066 0.00047 2.48738 R14 2.03088 -0.00004 -0.00023 0.00016 -0.00007 2.03081 R15 2.02825 0.00006 0.00006 0.00005 0.00011 2.02836 A1 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A2 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A3 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A4 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A5 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A6 1.91971 -0.00001 -0.00040 -0.00006 -0.00046 1.91924 A7 1.89041 0.00007 0.00039 0.00033 0.00071 1.89112 A8 1.90954 0.00003 0.00049 -0.00045 0.00004 1.90958 A9 1.94313 -0.00004 0.00037 0.00014 0.00051 1.94364 A10 1.88034 -0.00005 -0.00001 -0.00063 -0.00064 1.87970 A11 1.91971 -0.00001 -0.00040 -0.00007 -0.00046 1.91924 A12 1.91941 0.00000 -0.00083 0.00064 -0.00019 1.91922 A13 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A14 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A15 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A16 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A17 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A18 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 A19 2.01581 0.00002 0.00048 -0.00023 0.00026 2.01608 A20 2.17817 0.00003 0.00001 0.00002 0.00004 2.17820 A21 2.08895 -0.00004 -0.00043 0.00022 -0.00019 2.08876 A22 2.12625 -0.00002 -0.00048 0.00037 -0.00011 2.12614 A23 2.12651 0.00008 -0.00018 0.00055 0.00038 2.12689 A24 2.03042 -0.00006 0.00063 -0.00092 -0.00028 2.03014 D1 1.09639 0.00001 -0.00048 0.00082 0.00034 1.09673 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.01641 0.00000 -0.00047 0.00060 0.00013 -1.01629 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.09639 -0.00001 0.00048 -0.00082 -0.00034 -1.09673 D6 1.02879 -0.00001 0.00001 -0.00022 -0.00021 1.02858 D7 -1.02879 0.00001 -0.00001 0.00022 0.00021 -1.02858 D8 1.01641 0.00000 0.00047 -0.00060 -0.00013 1.01629 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.12860 -0.00008 -0.00291 0.00969 0.00679 -1.12181 D11 1.98863 0.00008 0.00241 0.01016 0.01257 2.00120 D12 3.03515 -0.00008 -0.00321 0.00973 0.00652 3.04167 D13 -0.13081 0.00007 0.00212 0.01019 0.01230 -0.11850 D14 0.96697 -0.00002 -0.00245 0.01015 0.00770 0.97467 D15 -2.19898 0.00014 0.00287 0.01061 0.01348 -2.18550 D16 1.12860 0.00008 0.00291 -0.00969 -0.00678 1.12181 D17 -1.98863 -0.00008 -0.00241 -0.01016 -0.01257 -2.00120 D18 -0.96697 0.00002 0.00245 -0.01015 -0.00770 -0.97467 D19 2.19898 -0.00014 -0.00287 -0.01061 -0.01348 2.18550 D20 -3.03515 0.00008 0.00321 -0.00973 -0.00652 -3.04167 D21 0.13081 -0.00007 -0.00212 -0.01019 -0.01231 0.11850 D22 -3.12005 -0.00022 -0.00534 0.00008 -0.00526 -3.12531 D23 0.01889 0.00014 -0.00044 0.00176 0.00132 0.02021 D24 -0.00377 -0.00006 0.00019 0.00056 0.00075 -0.00302 D25 3.13517 0.00030 0.00509 0.00224 0.00733 -3.14068 D26 -0.01889 -0.00014 0.00044 -0.00176 -0.00132 -0.02021 D27 3.12005 0.00022 0.00534 -0.00008 0.00526 3.12531 D28 -3.13517 -0.00030 -0.00509 -0.00224 -0.00733 3.14068 D29 0.00377 0.00006 -0.00019 -0.00056 -0.00075 0.00302 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.020208 0.001800 NO RMS Displacement 0.006986 0.001200 NO Predicted change in Energy=-7.097112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436592 -0.617613 -0.978170 2 6 0 1.267983 -1.290899 0.410785 3 1 0 2.479207 -0.659168 -1.274769 4 1 0 0.863841 -1.185220 -1.704957 5 1 0 1.840734 -0.723293 1.137572 6 1 0 0.225368 -1.249344 0.707384 7 6 0 0.964122 0.815421 -0.955391 8 1 0 -0.086756 0.954391 -0.765278 9 6 0 1.739559 1.864940 -1.127924 10 1 0 1.355033 2.866257 -1.087768 11 1 0 2.792229 1.766156 -1.320336 12 6 0 1.740453 -2.723933 0.388006 13 1 0 2.791331 -2.862903 0.197893 14 6 0 0.965016 -3.773452 0.560539 15 1 0 -0.087654 -3.674668 0.752952 16 1 0 1.349543 -4.774769 0.520383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552719 0.000000 3 H 1.084778 2.169617 0.000000 4 H 1.085560 2.156585 1.752483 0.000000 5 H 2.156585 1.085560 2.496226 3.040997 0.000000 6 H 2.169617 1.084778 3.058926 2.496226 1.752483 7 C 1.509084 2.528904 2.138200 2.138800 2.741639 8 H 2.199343 2.873981 3.073649 2.522809 3.186013 9 C 2.505451 3.542503 2.634343 3.225418 3.441170 10 H 3.486547 4.419862 3.705045 4.127548 4.251224 11 H 2.763546 3.829581 2.445865 3.546439 3.625467 12 C 2.528904 1.509084 2.752060 2.741639 2.138800 13 H 2.873981 2.199343 2.668820 3.186013 2.522809 14 C 3.542503 2.505451 3.919170 3.441170 3.225418 15 H 3.829582 2.763546 4.449007 3.625467 3.546439 16 H 4.419863 3.486547 4.629998 4.251224 4.127548 6 7 8 9 10 6 H 0.000000 7 C 2.752060 0.000000 8 H 2.668820 1.076940 0.000000 9 C 3.919170 1.316267 2.072689 0.000000 10 H 4.629998 2.091952 2.416192 1.073363 0.000000 11 H 4.449007 2.092620 3.042303 1.074661 1.824786 12 C 2.138200 3.864510 4.266008 4.832784 5.794539 13 H 3.073649 4.266008 4.876763 5.021605 6.044762 14 C 2.634343 4.832784 5.021605 5.936521 6.852355 15 H 2.445865 4.917883 4.871675 6.128920 6.946459 16 H 3.705045 5.794539 6.044763 6.852355 7.808422 11 12 13 14 15 11 H 0.000000 12 C 4.917883 0.000000 13 H 4.871674 1.076940 0.000000 14 C 6.128920 1.316267 2.072689 0.000000 15 H 6.495754 2.092620 3.042303 1.074661 0.000000 16 H 6.946459 2.091952 2.416192 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543927 0.169879 0.527275 2 6 0 -0.543927 -0.169879 -0.527275 3 1 0 0.649513 1.246905 0.602178 4 1 0 0.210269 -0.196973 1.492952 5 1 0 -0.210269 0.196973 -1.492951 6 1 0 -0.649513 -1.246905 -0.602177 7 6 0 1.870465 -0.454210 0.169303 8 1 0 1.890611 -1.530956 0.165735 9 6 0 2.956538 0.218972 -0.146658 10 1 0 3.873089 -0.274626 -0.408198 11 1 0 2.975255 1.293448 -0.153477 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890611 1.530956 -0.165735 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -2.975255 -1.293448 0.153477 16 1 0 -3.873089 0.274626 0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037717 1.3636358 1.3463994 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 213.0814217615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692535063 A.U. after 12 cycles Convg = 0.7317D-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 -0.000005771 0.000082239 -0.000157993 2 6 0.000005773 -0.000082238 0.000157994 3 1 -0.000001227 0.000009556 0.000022596 4 1 -0.000016742 -0.000020614 0.000020763 5 1 0.000016743 0.000020617 -0.000020762 6 1 0.000001228 -0.000009557 -0.000022597 7 6 0.000144994 0.000036053 0.000070676 8 1 0.000009254 -0.000011849 0.000008405 9 6 -0.000107848 -0.000148752 -0.000033125 10 1 0.000005855 0.000011440 -0.000018737 11 1 -0.000000465 0.000013629 0.000044710 12 6 -0.000144995 -0.000036057 -0.000070651 13 1 -0.000009257 0.000011849 -0.000008417 14 6 0.000107845 0.000148750 0.000033096 15 1 0.000000465 -0.000013628 -0.000044709 16 1 -0.000005852 -0.000011439 0.000018750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157994 RMS 0.000064118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158043 RMS 0.000038240 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 9.45D-01 RLast= 3.81D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01617 Eigenvalues --- 0.02681 0.02681 0.02779 0.03941 0.04088 Eigenvalues --- 0.04595 0.05197 0.05369 0.08964 0.09125 Eigenvalues --- 0.12281 0.12623 0.13832 0.15986 0.15998 Eigenvalues --- 0.16000 0.16000 0.16120 0.20391 0.21955 Eigenvalues --- 0.22000 0.22545 0.27556 0.28519 0.31168 Eigenvalues --- 0.36476 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37501 Eigenvalues --- 0.53930 0.613051000.000001000.000001000.00000 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=-4.65353473D-07. Quartic linear search produced a step of -0.05169. Iteration 1 RMS(Cart)= 0.00039072 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93421 0.00003 -0.00010 0.00031 0.00021 2.93443 R2 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R3 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R4 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R5 2.05141 0.00001 0.00001 -0.00001 0.00001 2.05142 R6 2.04993 -0.00001 0.00001 -0.00002 -0.00002 2.04992 R7 2.85175 -0.00011 -0.00004 -0.00030 -0.00034 2.85142 R8 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R9 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R10 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 R11 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R12 2.03512 -0.00001 0.00001 -0.00003 -0.00002 2.03510 R13 2.48738 -0.00016 -0.00002 -0.00022 -0.00025 2.48714 R14 2.03081 -0.00001 0.00000 -0.00003 -0.00003 2.03079 R15 2.02836 0.00001 -0.00001 0.00004 0.00003 2.02840 A1 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A2 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A3 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A4 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A5 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A6 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A7 1.89112 -0.00001 -0.00004 -0.00004 -0.00007 1.89105 A8 1.90958 0.00001 0.00000 -0.00002 -0.00002 1.90956 A9 1.94364 -0.00006 -0.00003 -0.00022 -0.00024 1.94340 A10 1.87970 0.00001 0.00003 0.00015 0.00019 1.87989 A11 1.91924 0.00003 0.00002 0.00010 0.00012 1.91937 A12 1.91922 0.00002 0.00001 0.00003 0.00004 1.91927 A13 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A14 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A15 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A16 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A17 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A18 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 A19 2.01608 -0.00002 -0.00001 -0.00010 -0.00012 2.01596 A20 2.17820 0.00002 0.00000 0.00013 0.00013 2.17833 A21 2.08876 0.00000 0.00001 -0.00001 0.00000 2.08876 A22 2.12614 0.00001 0.00001 0.00006 0.00006 2.12621 A23 2.12689 0.00001 -0.00002 0.00012 0.00010 2.12699 A24 2.03014 -0.00002 0.00001 -0.00017 -0.00016 2.02998 D1 1.09673 -0.00001 -0.00002 -0.00015 -0.00017 1.09656 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01629 -0.00001 -0.00001 -0.00012 -0.00012 -1.01641 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09673 0.00001 0.00002 0.00015 0.00017 -1.09656 D6 1.02858 0.00000 0.00001 0.00004 0.00005 1.02862 D7 -1.02858 0.00000 -0.00001 -0.00004 -0.00005 -1.02862 D8 1.01629 0.00001 0.00001 0.00012 0.00012 1.01641 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.12181 -0.00001 -0.00035 -0.00018 -0.00053 -1.12234 D11 2.00120 0.00001 -0.00065 0.00090 0.00025 2.00145 D12 3.04167 0.00001 -0.00034 -0.00003 -0.00037 3.04130 D13 -0.11850 0.00002 -0.00064 0.00105 0.00042 -0.11809 D14 0.97467 -0.00003 -0.00040 -0.00030 -0.00070 0.97397 D15 -2.18550 -0.00002 -0.00070 0.00078 0.00009 -2.18542 D16 1.12181 0.00001 0.00035 0.00018 0.00053 1.12234 D17 -2.00120 -0.00001 0.00065 -0.00090 -0.00025 -2.00145 D18 -0.97467 0.00003 0.00040 0.00030 0.00070 -0.97397 D19 2.18550 0.00002 0.00070 -0.00078 -0.00009 2.18542 D20 -3.04167 -0.00001 0.00034 0.00003 0.00037 -3.04130 D21 0.11850 -0.00002 0.00064 -0.00105 -0.00042 0.11809 D22 -3.12531 -0.00002 0.00027 -0.00107 -0.00080 -3.12612 D23 0.02021 -0.00004 -0.00007 -0.00150 -0.00156 0.01865 D24 -0.00302 -0.00001 -0.00004 0.00005 0.00001 -0.00301 D25 -3.14068 -0.00003 -0.00038 -0.00037 -0.00075 -3.14143 D26 -0.02021 0.00004 0.00007 0.00150 0.00156 -0.01865 D27 3.12531 0.00002 -0.00027 0.00108 0.00080 3.12612 D28 3.14068 0.00003 0.00038 0.00037 0.00075 3.14143 D29 0.00302 0.00001 0.00004 -0.00005 -0.00001 0.00301 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.526655D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5091 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5091 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = -0.0002 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3532 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3624 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 107.699 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9634 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9646 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3532 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4109 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3624 -DE/DX = -0.0001 ! ! A10 A(5,2,6) 107.699 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9646 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9634 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5127 -DE/DX = 0.0 ! ! A14 A(1,7,9) 124.8019 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.677 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8619 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8191 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3187 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.5127 -DE/DX = 0.0 ! ! A20 A(2,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.677 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8191 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8619 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3187 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.8378 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -58.229 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -62.8378 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 58.9332 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.9332 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.229 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -64.2751 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 114.6601 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 174.275 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -6.7897 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 55.8447 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -125.2201 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 64.2751 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -114.6602 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -55.8447 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 125.22 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -174.275 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 6.7897 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.0672 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 1.158 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.1732 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -179.948 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) -1.158 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) 179.0672 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.948 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436592 -0.617613 -0.978170 2 6 0 1.267983 -1.290899 0.410785 3 1 0 2.479207 -0.659168 -1.274769 4 1 0 0.863841 -1.185220 -1.704957 5 1 0 1.840734 -0.723293 1.137572 6 1 0 0.225368 -1.249344 0.707384 7 6 0 0.964122 0.815421 -0.955391 8 1 0 -0.086756 0.954391 -0.765278 9 6 0 1.739559 1.864940 -1.127924 10 1 0 1.355033 2.866257 -1.087768 11 1 0 2.792229 1.766156 -1.320336 12 6 0 1.740453 -2.723933 0.388006 13 1 0 2.791331 -2.862903 0.197893 14 6 0 0.965016 -3.773452 0.560539 15 1 0 -0.087654 -3.674668 0.752952 16 1 0 1.349543 -4.774769 0.520383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552719 0.000000 3 H 1.084778 2.169617 0.000000 4 H 1.085560 2.156585 1.752483 0.000000 5 H 2.156585 1.085560 2.496226 3.040997 0.000000 6 H 2.169617 1.084778 3.058926 2.496226 1.752483 7 C 1.509084 2.528904 2.138200 2.138800 2.741639 8 H 2.199343 2.873981 3.073649 2.522809 3.186013 9 C 2.505451 3.542503 2.634343 3.225418 3.441170 10 H 3.486547 4.419862 3.705045 4.127548 4.251224 11 H 2.763546 3.829581 2.445865 3.546439 3.625467 12 C 2.528904 1.509084 2.752060 2.741639 2.138800 13 H 2.873981 2.199343 2.668820 3.186013 2.522809 14 C 3.542503 2.505451 3.919170 3.441170 3.225418 15 H 3.829582 2.763546 4.449007 3.625467 3.546439 16 H 4.419863 3.486547 4.629998 4.251224 4.127548 6 7 8 9 10 6 H 0.000000 7 C 2.752060 0.000000 8 H 2.668820 1.076940 0.000000 9 C 3.919170 1.316267 2.072689 0.000000 10 H 4.629998 2.091952 2.416192 1.073363 0.000000 11 H 4.449007 2.092620 3.042303 1.074661 1.824786 12 C 2.138200 3.864510 4.266008 4.832784 5.794539 13 H 3.073649 4.266008 4.876763 5.021605 6.044762 14 C 2.634343 4.832784 5.021605 5.936521 6.852355 15 H 2.445865 4.917883 4.871675 6.128920 6.946459 16 H 3.705045 5.794539 6.044763 6.852355 7.808422 11 12 13 14 15 11 H 0.000000 12 C 4.917883 0.000000 13 H 4.871674 1.076940 0.000000 14 C 6.128920 1.316267 2.072689 0.000000 15 H 6.495754 2.092620 3.042303 1.074661 0.000000 16 H 6.946459 2.091952 2.416192 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543927 0.169879 0.527275 2 6 0 -0.543927 -0.169879 -0.527275 3 1 0 0.649513 1.246905 0.602178 4 1 0 0.210269 -0.196973 1.492952 5 1 0 -0.210269 0.196973 -1.492951 6 1 0 -0.649513 -1.246905 -0.602177 7 6 0 1.870465 -0.454210 0.169303 8 1 0 1.890611 -1.530956 0.165735 9 6 0 2.956538 0.218972 -0.146658 10 1 0 3.873089 -0.274626 -0.408198 11 1 0 2.975255 1.293448 -0.153477 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890611 1.530956 -0.165735 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -2.975255 -1.293448 0.153477 16 1 0 -3.873089 0.274626 0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037717 1.3636358 1.3463994 ********************************************************************** 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 -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462744 0.234614 0.391638 0.382626 -0.049120 -0.043505 2 C 0.234614 5.462744 -0.043505 -0.049120 0.382626 0.391638 3 H 0.391638 -0.043505 0.499307 -0.022600 -0.001048 0.002814 4 H 0.382626 -0.049120 -0.022600 0.501041 0.003368 -0.001048 5 H -0.049120 0.382626 -0.001048 0.003368 0.501041 -0.022600 6 H -0.043505 0.391638 0.002814 -0.001048 -0.022600 0.499307 7 C 0.273915 -0.082108 -0.049610 -0.045512 0.000961 -0.000105 8 H -0.040130 -0.000137 0.002210 -0.000551 0.000209 0.001403 9 C -0.080069 0.000761 0.001781 0.000952 0.000918 0.000182 10 H 0.002627 -0.000070 0.000055 -0.000059 -0.000010 0.000000 11 H -0.001949 0.000056 0.002262 0.000058 0.000061 0.000003 12 C -0.082108 0.273915 -0.000105 0.000961 -0.045512 -0.049610 13 H -0.000137 -0.040130 0.001403 0.000209 -0.000551 0.002210 14 C 0.000761 -0.080069 0.000182 0.000918 0.000952 0.001781 15 H 0.000056 -0.001949 0.000003 0.000061 0.000058 0.002262 16 H -0.000070 0.002627 0.000000 -0.000010 -0.000059 0.000055 7 8 9 10 11 12 1 C 0.273915 -0.040130 -0.080069 0.002627 -0.001949 -0.082108 2 C -0.082108 -0.000137 0.000761 -0.000070 0.000056 0.273915 3 H -0.049610 0.002210 0.001781 0.000055 0.002262 -0.000105 4 H -0.045512 -0.000551 0.000952 -0.000059 0.000058 0.000961 5 H 0.000961 0.000209 0.000918 -0.000010 0.000061 -0.045512 6 H -0.000105 0.001403 0.000182 0.000000 0.000003 -0.049610 7 C 5.268736 0.398230 0.544546 -0.051139 -0.054793 0.004452 8 H 0.398230 0.459304 -0.040987 -0.002113 0.002309 -0.000032 9 C 0.544546 -0.040987 5.195589 0.396000 0.399789 -0.000055 10 H -0.051139 -0.002113 0.396000 0.466138 -0.021660 0.000001 11 H -0.054793 0.002309 0.399789 -0.021660 0.469510 -0.000001 12 C 0.004452 -0.000032 -0.000055 0.000001 -0.000001 5.268736 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398230 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544546 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054793 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051139 13 14 15 16 1 C -0.000137 0.000761 0.000056 -0.000070 2 C -0.040130 -0.080069 -0.001949 0.002627 3 H 0.001403 0.000182 0.000003 0.000000 4 H 0.000209 0.000918 0.000061 -0.000010 5 H -0.000551 0.000952 0.000058 -0.000059 6 H 0.002210 0.001781 0.002262 0.000055 7 C -0.000032 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398230 0.544546 -0.054793 -0.051139 13 H 0.459304 -0.040987 0.002309 -0.002113 14 C -0.040987 5.195589 0.399789 0.396000 15 H 0.002309 0.399789 0.469510 -0.021660 16 H -0.002113 0.396000 -0.021660 0.466138 Mulliken atomic charges: 1 1 C -0.451894 2 C -0.451894 3 H 0.215213 4 H 0.228707 5 H 0.228707 6 H 0.215213 7 C -0.207486 8 H 0.220284 9 C -0.419410 10 H 0.210230 11 H 0.204356 12 C -0.207486 13 H 0.220284 14 C -0.419410 15 H 0.204356 16 H 0.210230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007974 2 C -0.007974 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.012798 8 H 0.000000 9 C -0.004824 10 H 0.000000 11 H 0.000000 12 C 0.012798 13 H 0.000000 14 C -0.004824 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 910.3975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8978 YY= -36.1947 ZZ= -42.0932 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1641 YY= 2.8672 ZZ= -3.0313 XY= 0.0373 XZ= -1.6267 YZ= -0.2368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3175 YYYY= -93.2355 ZZZZ= -87.8181 XXXY= -3.8997 XXXZ= -36.2485 YYYX= 1.7135 YYYZ= -0.1246 ZZZX= -1.0235 ZZZY= -1.3248 XXYY= -183.2258 XXZZ= -217.9228 YYZZ= -33.4116 XXYZ= 1.2494 YYXZ= -0.6122 ZZXY= 0.2011 N-N= 2.130814217615D+02 E-N=-9.643366053742D+02 KE= 2.312814610906D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.4365923283,-0.6176130 794,-0.9781696026|C,1.267982982,-1.2908993258,0.410784589|H,2.47920686 34,-0.659168389,-1.2747689934|H,0.8638412182,-1.1852197519,-1.70495659 29|H,1.8407340708,-0.7232926389,1.1375715808|H,0.2253684447,-1.2493440 483,0.7073839788|C,0.9641221614,0.8154208928,-0.9553914271|H,-0.086755 928,0.9543910005,-0.7652779015|C,1.7395591206,1.8649398351,-1.12792353 38|H,1.3550327844,2.8662567565,-1.0877680071|H,2.7922293307,1.76615596 31,-1.3203364546|C,1.7404532107,-2.7239332743,0.3880064461|H,2.7913313 144,-2.8629033503,0.1978929744|C,0.9650163177,-3.7734522317,0.56053877 58|H,-0.0876538873,-3.674668391,0.7529517409|H,1.3495426582,-4.7747691 474,0.5203831373||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6925351|R MSD=7.317e-009|RMSF=6.412e-005|Thermal=0.|Dipole=0.,0.,0.|PG=C01 [X(C6 H10)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:41:56 2011.