Entering Link 1 = C:\G09W\l1.exe PID= 3044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Anti Cope Rearrangment ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.06673 0.29157 0.11107 C -1.79407 0.73111 -0.04288 C -0.65641 -0.27633 -0.29269 C 0.65641 0.27633 0.29269 C 1.79407 -0.73111 0.04288 C 3.06673 -0.29157 -0.11107 H -3.85718 0.99154 0.28464 H -3.28111 -0.75544 0.05904 H -1.57968 1.77812 0.00915 H -0.54078 -0.42995 -1.34528 H -0.89374 -1.20666 0.17959 H 0.54078 0.42995 1.34528 H 0.89374 1.20666 -0.17959 H 1.57968 -1.77812 -0.00915 H 3.85718 -0.99154 -0.28464 H 3.28111 0.75544 -0.05905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.9999 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -0.0001 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -0.0001 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 90.0 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -30.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 30.0 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -90.0 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 150.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 60.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -60.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -90.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 90.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.9998 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066730 0.291570 0.111070 2 6 0 -1.794066 0.731109 -0.042878 3 6 0 -0.656410 -0.276328 -0.292694 4 6 0 0.656410 0.276328 0.292693 5 6 0 1.794066 -0.731109 0.042877 6 6 0 3.066730 -0.291570 -0.111070 7 1 0 -3.857179 0.991542 0.284644 8 1 0 -3.281113 -0.755442 0.059045 9 1 0 -1.579683 1.778121 0.009146 10 1 0 -0.540779 -0.429952 -1.345276 11 1 0 -0.893744 -1.206663 0.179585 12 1 0 0.540779 0.429952 1.345275 13 1 0 0.893744 1.206664 -0.179586 14 1 0 1.579683 -1.778121 -0.009147 15 1 0 3.857180 -0.991543 -0.284640 16 1 0 3.281113 0.755442 -0.059047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 3.727598 2.514809 1.540000 0.000000 5 C 4.967682 3.875582 2.514809 1.540000 0.000000 6 C 6.165121 4.967682 3.727598 2.509019 1.355200 7 H 1.070000 2.105120 3.490808 4.569910 5.912914 8 H 1.070000 2.105120 2.691159 4.077159 5.075264 9 H 2.105120 1.070000 2.272510 2.708485 4.204707 10 H 3.003658 2.148263 1.070000 2.148263 2.732978 11 H 2.640315 2.148263 1.070000 2.148263 2.732978 12 H 3.815302 2.732978 2.148263 1.070000 2.148263 13 H 4.075197 2.732978 2.148263 1.070000 2.148263 14 H 5.087949 4.204707 2.708485 2.272510 1.070000 15 H 7.052906 5.912915 4.569911 3.490808 2.105120 16 H 6.367042 5.075263 4.077159 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 7.052906 0.000000 8 H 6.367042 1.853294 0.000000 9 H 5.087949 2.425200 3.052261 0.000000 10 H 3.815302 3.959267 3.096368 2.790944 0.000000 11 H 4.075197 3.691218 2.432624 3.067328 1.747303 12 H 3.003658 4.558767 4.203142 2.845902 3.024610 13 H 2.640315 4.778395 4.619116 2.545589 2.468846 14 H 2.105120 6.108749 4.967682 4.756972 2.845902 15 H 1.070000 7.985490 7.150461 6.108750 4.558769 16 H 1.070000 7.150460 6.734948 4.967682 4.203142 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 3.024610 1.747303 0.000000 14 H 2.545589 2.790944 3.067328 0.000000 15 H 4.778396 3.959266 3.691219 2.425200 0.000000 16 H 4.619116 3.096368 2.432624 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077006 0.156562 -0.098496 2 6 0 -1.882488 -0.439273 0.135328 3 6 0 -0.604112 0.413094 0.239379 4 6 0 0.604112 -0.413094 -0.239379 5 6 0 1.882488 0.439273 -0.135327 6 6 0 3.077006 -0.156562 0.098496 7 1 0 -3.965228 -0.435667 -0.170793 8 1 0 -3.131918 1.219233 -0.210816 9 1 0 -1.827576 -1.501943 0.247648 10 1 0 -0.453884 0.707970 1.256915 11 1 0 -0.705598 1.284487 -0.373219 12 1 0 0.453884 -0.707970 -1.256915 13 1 0 0.705598 -1.284486 0.373219 14 1 0 1.827576 1.501943 -0.247648 15 1 0 3.965229 0.435667 0.170788 16 1 0 3.131918 -1.219232 0.210818 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753050 1.3077883 1.2564107 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 210.9458803320 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.680294543 A.U. after 11 cycles Convg = 0.5380D-08 -V/T = 2.0024 ********************************************************************** 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 -11.16606 -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 5.213514 0.540405 -0.085311 0.002974 -0.000074 0.000000 2 C 0.540405 5.278820 0.277539 -0.079870 0.004563 -0.000074 3 C -0.085311 0.277539 5.451121 0.235494 -0.079870 0.002974 4 C 0.002974 -0.079870 0.235494 5.451121 0.277539 -0.085311 5 C -0.000074 0.004563 -0.079870 0.277539 5.278820 0.540405 6 C 0.000000 -0.000074 0.002974 -0.085311 0.540405 5.213514 7 H 0.393662 -0.051049 0.002666 -0.000074 0.000000 0.000000 8 H 0.400332 -0.054113 -0.001583 0.000020 0.000000 0.000000 9 H -0.038773 0.398196 -0.032422 -0.002282 0.000020 0.000000 10 H -0.001327 -0.045504 0.382889 -0.046820 0.000297 0.000133 11 H -0.000133 -0.045351 0.392744 -0.044334 -0.001007 0.000064 12 H 0.000133 0.000297 -0.046820 0.382889 -0.045504 -0.001327 13 H 0.000064 -0.001007 -0.044334 0.392744 -0.045351 -0.000133 14 H 0.000000 0.000020 -0.002282 -0.032422 0.398196 -0.038773 15 H 0.000000 0.000000 -0.000074 0.002666 -0.051049 0.393662 16 H 0.000000 0.000000 0.000020 -0.001583 -0.054113 0.400332 7 8 9 10 11 12 1 C 0.393662 0.400332 -0.038773 -0.001327 -0.000133 0.000133 2 C -0.051049 -0.054113 0.398196 -0.045504 -0.045351 0.000297 3 C 0.002666 -0.001583 -0.032422 0.382889 0.392744 -0.046820 4 C -0.000074 0.000020 -0.002282 -0.046820 -0.044334 0.382889 5 C 0.000000 0.000000 0.000020 0.000297 -0.001007 -0.045504 6 C 0.000000 0.000000 0.000000 0.000133 0.000064 -0.001327 7 H 0.465117 -0.018968 -0.001300 -0.000059 0.000062 -0.000003 8 H -0.018968 0.463262 0.001977 0.000271 0.001584 0.000007 9 H -0.001300 0.001977 0.446657 0.001060 0.001724 0.000477 10 H -0.000059 0.000271 0.001060 0.492632 -0.022753 0.003303 11 H 0.000062 0.001584 0.001724 -0.022753 0.490198 -0.001510 12 H -0.000003 0.000007 0.000477 0.003303 -0.001510 0.492632 13 H 0.000001 0.000001 0.001669 -0.001510 0.003005 -0.022753 14 H 0.000000 0.000000 0.000001 0.000477 0.001669 0.001060 15 H 0.000000 0.000000 0.000000 -0.000003 0.000001 -0.000059 16 H 0.000000 0.000000 0.000000 0.000007 0.000001 0.000271 13 14 15 16 1 C 0.000064 0.000000 0.000000 0.000000 2 C -0.001007 0.000020 0.000000 0.000000 3 C -0.044334 -0.002282 -0.000074 0.000020 4 C 0.392744 -0.032422 0.002666 -0.001583 5 C -0.045351 0.398196 -0.051049 -0.054113 6 C -0.000133 -0.038773 0.393662 0.400332 7 H 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.001669 0.000001 0.000000 0.000000 10 H -0.001510 0.000477 -0.000003 0.000007 11 H 0.003005 0.001669 0.000001 0.000001 12 H -0.022753 0.001060 -0.000059 0.000271 13 H 0.490198 0.001724 0.000062 0.001584 14 H 0.001724 0.446657 -0.001300 0.001977 15 H 0.000062 -0.001300 0.465117 -0.018968 16 H 0.001584 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.425466 2 C -0.222873 3 C -0.452752 4 C -0.452752 5 C -0.222873 6 C -0.425466 7 H 0.209944 8 H 0.207209 9 H 0.222995 10 H 0.236906 11 H 0.224036 12 H 0.236906 13 H 0.224036 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 C 0.000122 3 C 0.008190 4 C 0.008191 5 C 0.000122 6 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 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= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 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= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3570 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9089 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458803320D+02 E-N=-9.599511010693D+02 KE= 2.311246842263D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047978676 0.025410090 -0.004398089 2 6 -0.045687532 -0.040675519 0.002028532 3 6 -0.006330539 0.034862965 0.011605850 4 6 0.006330508 -0.034862959 -0.011606015 5 6 0.045687507 0.040675527 -0.002028588 6 6 -0.047978639 -0.025410106 0.004398396 7 1 -0.005205163 -0.002635798 0.000167455 8 1 -0.004977653 -0.001194260 0.001175469 9 1 0.004239017 0.002132815 -0.001538973 10 1 0.002104984 -0.002559646 -0.010506436 11 1 -0.003569316 -0.008514571 0.002135864 12 1 -0.002104955 0.002559628 0.010506432 13 1 0.003569313 0.008514583 -0.002135862 14 1 -0.004238996 -0.002132826 0.001539107 15 1 0.005205125 0.002635818 -0.000167725 16 1 0.004977662 0.001194257 -0.001175419 ------------------------------------------------------------------- Cartesian Forces: Max 0.047978676 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840190 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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=-1.52786229D-02 EMin= 2.36824125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012013 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 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 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R6 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R7 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R8 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R9 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A4 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A5 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A8 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A9 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A10 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A11 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A12 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A13 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A16 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D2 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 D3 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D4 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D5 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D6 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D7 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D8 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D9 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D10 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D13 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D14 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D17 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D18 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D21 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D22 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D23 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D24 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D25 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D26 3.14159 -0.00041 0.00000 -0.01073 -0.01077 3.13082 D27 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D29 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.094159 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074614 0.299890 0.116916 2 6 0 -1.831781 0.692192 -0.053101 3 6 0 -0.666952 -0.259667 -0.300422 4 6 0 0.666952 0.259667 0.300422 5 6 0 1.831781 -0.692192 0.053101 6 6 0 3.074614 -0.299890 -0.116916 7 1 0 -3.865536 1.006575 0.278853 8 1 0 -3.330940 -0.741792 0.100600 9 1 0 -1.601807 1.740798 -0.024571 10 1 0 -0.538129 -0.396774 -1.368910 11 1 0 -0.909964 -1.217660 0.141107 12 1 0 0.538129 0.396774 1.368909 13 1 0 0.909964 1.217660 -0.141107 14 1 0 1.601807 -1.740798 0.024571 15 1 0 3.865536 -1.006575 -0.278853 16 1 0 3.330940 0.741792 -0.100601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 C 2.506813 1.524476 0.000000 4 C 3.746279 2.560414 1.552424 0.000000 5 C 5.006097 3.917841 2.560414 1.524476 0.000000 6 C 6.182833 5.006097 3.746280 2.506813 1.314322 7 H 1.072933 2.084512 3.488534 4.593668 5.949470 8 H 1.072879 2.080243 2.736804 4.126256 5.163177 9 H 2.065283 1.073907 2.225288 2.728853 4.208919 10 H 3.021056 2.142600 1.084924 2.160972 2.779542 11 H 2.643720 2.129553 1.082476 2.166688 2.793031 12 H 3.824759 2.779542 2.160972 1.084924 2.142600 13 H 4.097040 2.793031 2.166689 1.082476 2.129553 14 H 5.103122 4.208919 2.728853 2.225288 1.073907 15 H 7.073130 5.949470 4.593668 3.488534 2.084512 16 H 6.424462 5.163177 4.126256 2.736803 2.080243 6 7 8 9 10 6 C 0.000000 7 H 7.073130 0.000000 8 H 6.424462 1.836941 0.000000 9 H 5.103122 2.399087 3.028006 0.000000 10 H 3.824759 3.969402 3.174632 2.740050 0.000000 11 H 4.097040 3.701568 2.467634 3.042790 1.758484 12 H 3.021055 4.577373 4.227840 2.885743 3.046917 13 H 2.643720 4.798575 4.677942 2.568316 2.492161 14 H 2.065283 6.124097 5.033467 4.731498 2.885743 15 H 1.072933 8.008326 7.211336 6.124097 4.577373 16 H 1.072879 7.211335 6.828041 5.033466 4.227840 11 12 13 14 15 11 H 0.000000 12 H 2.492161 0.000000 13 H 3.053288 1.758484 0.000000 14 H 2.568316 2.740050 3.042790 0.000000 15 H 4.798575 3.969401 3.701568 2.399087 0.000000 16 H 4.677941 3.174632 2.467634 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086559 0.139233 -0.103073 2 6 0 -1.912591 -0.400635 0.137312 3 6 0 -0.618239 0.396741 0.250762 4 6 0 0.618239 -0.396741 -0.250762 5 6 0 1.912591 0.400635 -0.137312 6 6 0 3.086559 -0.139233 0.103073 7 1 0 -3.974190 -0.460310 -0.165084 8 1 0 -3.187526 1.197661 -0.246617 9 1 0 -1.838847 -1.463815 0.269545 10 1 0 -0.458293 0.672841 1.287703 11 1 0 -0.723619 1.302451 -0.332624 12 1 0 0.458293 -0.672841 -1.287703 13 1 0 0.723619 -1.302451 0.332624 14 1 0 1.838847 1.463816 -0.269545 15 1 0 3.974190 0.460309 0.165084 16 1 0 3.187526 -1.197661 0.246618 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 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 211.2487303437 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069515 0.000902973 0.000976266 2 6 0.005600934 -0.003305054 -0.000144441 3 6 -0.000488420 0.006620394 0.002601860 4 6 0.000488437 -0.006620389 -0.002601820 5 6 -0.005600935 0.003305056 0.000144365 6 6 -0.001069521 -0.000902979 -0.000976350 7 1 -0.001479333 -0.001589964 -0.000205330 8 1 -0.003173088 -0.000598233 0.000657871 9 1 0.001882982 0.001678565 -0.001562020 10 1 0.000621561 -0.000706197 -0.000708826 11 1 0.000900001 -0.002672848 -0.001603365 12 1 -0.000621594 0.000706217 0.000708834 13 1 -0.000899999 0.002672833 0.001603364 14 1 -0.001882973 -0.001678567 0.001562063 15 1 0.001479339 0.001589964 0.000205349 16 1 0.003173096 0.000598229 -0.000657819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620394 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843771 RMS 0.001850573 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. 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=-2.53125048D-03 EMin= 2.34634073D-03 Quartic linear search produced a step of 0.05130. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.07937786 RMS(Int)= 0.00236163 Iteration 2 RMS(Cart)= 0.00320648 RMS(Int)= 0.00002697 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00002679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00474 0.00077 2.48448 R2 2.02755 0.00001 0.00028 0.00018 0.00047 2.02801 R3 2.02745 0.00133 0.00028 0.00350 0.00377 2.03122 R4 2.88084 -0.00484 -0.00150 -0.01667 -0.01817 2.86267 R5 2.02939 0.00200 0.00038 0.00524 0.00562 2.03501 R6 2.93366 -0.00435 0.00120 -0.01368 -0.01247 2.92118 R7 2.05021 0.00086 0.00145 0.00293 0.00438 2.05459 R8 2.04558 0.00151 0.00121 0.00444 0.00565 2.05123 R9 2.88084 -0.00484 -0.00150 -0.01667 -0.01817 2.86267 R10 2.05021 0.00086 0.00145 0.00293 0.00438 2.05459 R11 2.04558 0.00151 0.00121 0.00444 0.00565 2.05123 R12 2.48371 0.00396 -0.00396 0.00474 0.00077 2.48448 R13 2.02939 0.00200 0.00038 0.00524 0.00562 2.03501 R14 2.02755 0.00001 0.00028 0.00018 0.00047 2.02801 R15 2.02745 0.00133 0.00028 0.00350 0.00377 2.03122 A1 2.11764 0.00088 0.00119 0.00565 0.00684 2.12448 A2 2.11035 0.00261 0.00082 0.01555 0.01636 2.12671 A3 2.05519 -0.00349 -0.00201 -0.02119 -0.02320 2.03199 A4 2.16174 0.00225 0.00345 0.01122 0.01465 2.17639 A5 2.08347 0.00063 -0.00056 0.00509 0.00451 2.08798 A6 2.03796 -0.00288 -0.00289 -0.01638 -0.01930 2.01867 A7 1.96586 -0.00319 0.00283 -0.01016 -0.00733 1.95853 A8 1.90647 0.00096 -0.00021 0.00323 0.00299 1.90947 A9 1.89112 0.00239 -0.00100 0.01941 0.01840 1.90952 A10 1.89803 0.00098 -0.00065 -0.00006 -0.00073 1.89730 A11 1.90825 0.00016 -0.00012 -0.00029 -0.00041 1.90784 A12 1.89286 -0.00127 -0.00091 -0.01241 -0.01337 1.87949 A13 1.96586 -0.00319 0.00283 -0.01016 -0.00733 1.95853 A14 1.89803 0.00098 -0.00065 -0.00006 -0.00073 1.89730 A15 1.90825 0.00016 -0.00012 -0.00029 -0.00041 1.90784 A16 1.90647 0.00096 -0.00021 0.00323 0.00299 1.90947 A17 1.89112 0.00239 -0.00100 0.01941 0.01840 1.90952 A18 1.89286 -0.00127 -0.00091 -0.01241 -0.01337 1.87949 A19 2.16174 0.00225 0.00345 0.01122 0.01465 2.17639 A20 2.03796 -0.00288 -0.00289 -0.01638 -0.01930 2.01867 A21 2.08347 0.00063 -0.00056 0.00509 0.00451 2.08798 A22 2.11764 0.00088 0.00119 0.00565 0.00684 2.12448 A23 2.11035 0.00261 0.00082 0.01555 0.01636 2.12671 A24 2.05519 -0.00349 -0.00201 -0.02119 -0.02320 2.03199 D1 -3.13082 0.00041 0.00055 0.01645 0.01705 -3.11376 D2 0.00542 0.00018 0.00028 0.00265 0.00288 0.00830 D3 0.01357 0.00028 0.00070 0.01228 0.01303 0.02660 D4 -3.13337 0.00006 0.00042 -0.00152 -0.00115 -3.13452 D5 -2.57788 0.00069 0.00206 0.13324 0.13534 -2.44254 D6 1.59430 0.00087 0.00121 0.13774 0.13900 1.73330 D7 -0.46458 0.00049 0.00303 0.13972 0.14276 -0.32182 D8 0.56894 0.00090 0.00233 0.14665 0.14895 0.71789 D9 -1.54206 0.00108 0.00147 0.15115 0.15260 -1.38946 D10 2.68223 0.00071 0.00330 0.15313 0.15637 2.83860 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02577 0.00018 -0.00110 0.00256 0.00146 1.02724 D13 -1.03810 0.00105 0.00047 0.01772 0.01819 -1.01992 D14 -1.02577 -0.00018 0.00110 -0.00256 -0.00146 -1.02724 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.07772 0.00087 0.00157 0.01516 0.01672 1.09444 D17 1.03810 -0.00105 -0.00047 -0.01772 -0.01819 1.01992 D18 -1.07772 -0.00087 -0.00157 -0.01516 -0.01672 -1.09444 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.57788 -0.00069 -0.00206 -0.13324 -0.13534 2.44254 D21 -0.56894 -0.00090 -0.00233 -0.14665 -0.14895 -0.71789 D22 -1.59430 -0.00087 -0.00121 -0.13774 -0.13899 -1.73330 D23 1.54207 -0.00108 -0.00147 -0.15116 -0.15260 1.38946 D24 0.46458 -0.00049 -0.00303 -0.13972 -0.14276 0.32182 D25 -2.68223 -0.00071 -0.00330 -0.15313 -0.15637 -2.83860 D26 3.13082 -0.00041 -0.00055 -0.01645 -0.01705 3.11376 D27 -0.01357 -0.00028 -0.00070 -0.01228 -0.01303 -0.02660 D28 -0.00542 -0.00018 -0.00028 -0.00265 -0.00288 -0.00830 D29 3.13337 -0.00006 -0.00042 0.00152 0.00115 3.13452 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.226801 0.001800 NO RMS Displacement 0.079589 0.001200 NO Predicted change in Energy=-1.645548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047022 0.298101 0.147737 2 6 0 -1.815091 0.688625 -0.093832 3 6 0 -0.647967 -0.244326 -0.343273 4 6 0 0.647966 0.244326 0.343273 5 6 0 1.815091 -0.688625 0.093832 6 6 0 3.047022 -0.298101 -0.147737 7 1 0 -3.843889 1.002061 0.293192 8 1 0 -3.310593 -0.742152 0.209081 9 1 0 -1.589616 1.740570 -0.141206 10 1 0 -0.468567 -0.320431 -1.412908 11 1 0 -0.895061 -1.236506 0.021089 12 1 0 0.468567 0.320431 1.412908 13 1 0 0.895061 1.236506 -0.021089 14 1 0 1.589616 -1.740570 0.141206 15 1 0 3.843889 -1.002061 -0.293191 16 1 0 3.310593 0.742152 -0.209080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314731 0.000000 3 C 2.508144 1.514859 0.000000 4 C 3.700549 2.540692 1.545823 0.000000 5 C 4.961520 3.887192 2.540692 1.514859 0.000000 6 C 6.130264 4.961520 3.700549 2.508144 1.314731 7 H 1.073179 2.089030 3.488909 4.555594 5.909502 8 H 1.074877 2.091747 2.764508 4.081830 5.127259 9 H 2.070806 1.076881 2.206206 2.735003 4.189065 10 H 3.076788 2.138056 1.087242 2.156332 2.760603 11 H 2.646129 2.136772 1.085466 2.162776 2.765934 12 H 3.736378 2.760603 2.156332 1.087242 2.138056 13 H 4.055752 2.765934 2.162776 1.085466 2.136772 14 H 5.065041 4.189065 2.735003 2.206206 1.076881 15 H 7.026343 5.909503 4.555594 3.488909 2.089030 16 H 6.383085 5.127259 4.081831 2.764508 2.091747 6 7 8 9 10 6 C 0.000000 7 H 7.026342 0.000000 8 H 6.383084 1.825859 0.000000 9 H 5.065040 2.411605 3.041114 0.000000 10 H 3.736378 4.006564 3.299365 2.668652 0.000000 11 H 4.055752 3.712252 2.472756 3.061328 1.754263 12 H 3.076788 4.507289 4.106134 2.944177 3.045350 13 H 2.646129 4.755142 4.653557 2.538134 2.494132 14 H 2.070806 6.088358 5.001349 4.722882 2.944178 15 H 1.073179 7.966321 7.176799 6.088358 4.507290 16 H 1.074877 7.176798 6.798391 5.001349 4.106134 11 12 13 14 15 11 H 0.000000 12 H 2.494132 0.000000 13 H 3.053212 1.754263 0.000000 14 H 2.538135 2.668652 3.061328 0.000000 15 H 4.755142 4.006564 3.712252 2.411605 0.000000 16 H 4.653557 3.299364 2.472756 3.041114 1.825859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059229 -0.144384 -0.123718 2 6 0 1.895689 0.397529 0.160928 3 6 0 0.600112 -0.372455 0.313904 4 6 0 -0.600112 0.372455 -0.313904 5 6 0 -1.895689 -0.397529 -0.160927 6 6 0 -3.059229 0.144385 0.123718 7 1 0 3.953395 0.444596 -0.196398 8 1 0 3.166595 -1.200091 -0.294938 9 1 0 1.827909 1.460529 0.319383 10 1 0 0.397520 -0.532400 1.370061 11 1 0 0.702246 -1.346774 -0.153544 12 1 0 -0.397520 0.532400 -1.370061 13 1 0 -0.702246 1.346774 0.153545 14 1 0 -1.827909 -1.460529 -0.319383 15 1 0 -3.953395 -0.444596 0.196397 16 1 0 -3.166595 1.200091 0.294937 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6582210 1.3062354 1.2674505 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 211.8659089018 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690367336 A.U. after 12 cycles Convg = 0.4527D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001192149 -0.000457757 0.001337097 2 6 0.002884855 -0.000430775 -0.001302986 3 6 -0.001291658 0.000281738 0.000380335 4 6 0.001291658 -0.000281733 -0.000380345 5 6 -0.002884845 0.000430774 0.001303033 6 6 0.001192155 0.000457757 -0.001337047 7 1 -0.000205476 -0.000123911 0.000359614 8 1 -0.000216078 0.000223849 -0.000061696 9 1 -0.000132310 0.000040145 -0.001061025 10 1 0.000316732 0.000372667 0.000393117 11 1 -0.000032895 -0.000133196 -0.001220976 12 1 -0.000316730 -0.000372671 -0.000393119 13 1 0.000032896 0.000133196 0.001220974 14 1 0.000132301 -0.000040145 0.001060992 15 1 0.000205471 0.000123911 -0.000359631 16 1 0.000216073 -0.000223848 0.000061664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884855 RMS 0.000886294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001918778 RMS 0.000577607 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.91D-03 DEPred=-1.65D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5389D+00 Trust test= 1.16D+00 RLast= 5.13D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00237 0.00237 0.01258 0.01311 Eigenvalues --- 0.02681 0.02681 0.02682 0.02766 0.03999 Eigenvalues --- 0.04001 0.05331 0.05350 0.09121 0.09260 Eigenvalues --- 0.12717 0.12811 0.15867 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16516 0.21023 0.21974 Eigenvalues --- 0.22000 0.23535 0.27444 0.28519 0.30731 Eigenvalues --- 0.37182 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37327 0.37904 Eigenvalues --- 0.53930 0.598481000.000001000.000001000.00000 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=-1.36478485D-03 EMin= 1.20836324D-03 Quartic linear search produced a step of 1.03855. Iteration 1 RMS(Cart)= 0.10868158 RMS(Int)= 0.04159057 Iteration 2 RMS(Cart)= 0.05456179 RMS(Int)= 0.00105184 Iteration 3 RMS(Cart)= 0.00145037 RMS(Int)= 0.00003503 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00003502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48448 0.00192 0.00080 0.00227 0.00307 2.48755 R2 2.02801 0.00012 0.00048 0.00050 0.00098 2.02900 R3 2.03122 -0.00017 0.00392 -0.00282 0.00110 2.03232 R4 2.86267 -0.00146 -0.01887 0.00120 -0.01768 2.84499 R5 2.03501 0.00006 0.00584 -0.00284 0.00300 2.03801 R6 2.92118 0.00048 -0.01296 0.01146 -0.00150 2.91968 R7 2.05459 -0.00036 0.00455 -0.00310 0.00145 2.05604 R8 2.05123 -0.00028 0.00587 -0.00371 0.00216 2.05340 R9 2.86267 -0.00146 -0.01887 0.00120 -0.01768 2.84499 R10 2.05459 -0.00036 0.00455 -0.00310 0.00145 2.05604 R11 2.05123 -0.00028 0.00587 -0.00371 0.00216 2.05340 R12 2.48448 0.00192 0.00080 0.00227 0.00307 2.48755 R13 2.03501 0.00006 0.00584 -0.00284 0.00300 2.03801 R14 2.02801 0.00012 0.00048 0.00050 0.00098 2.02900 R15 2.03122 -0.00017 0.00392 -0.00282 0.00110 2.03232 A1 2.12448 0.00020 0.00711 -0.00115 0.00594 2.13043 A2 2.12671 0.00015 0.01699 -0.00778 0.00919 2.13591 A3 2.03199 -0.00035 -0.02410 0.00894 -0.01517 2.01682 A4 2.17639 0.00043 0.01522 -0.00270 0.01240 2.18879 A5 2.08798 -0.00013 0.00468 -0.00383 0.00074 2.08872 A6 2.01867 -0.00030 -0.02004 0.00716 -0.01300 2.00567 A7 1.95853 -0.00079 -0.00761 0.00146 -0.00615 1.95237 A8 1.90947 0.00016 0.00311 -0.00278 0.00031 1.90977 A9 1.90952 0.00045 0.01911 -0.00532 0.01379 1.92331 A10 1.89730 0.00028 -0.00076 0.00060 -0.00017 1.89714 A11 1.90784 0.00025 -0.00043 0.00375 0.00333 1.91117 A12 1.87949 -0.00033 -0.01388 0.00238 -0.01153 1.86796 A13 1.95853 -0.00079 -0.00761 0.00146 -0.00615 1.95237 A14 1.89730 0.00028 -0.00076 0.00060 -0.00017 1.89714 A15 1.90784 0.00025 -0.00043 0.00375 0.00333 1.91117 A16 1.90947 0.00016 0.00311 -0.00278 0.00031 1.90977 A17 1.90952 0.00045 0.01911 -0.00532 0.01379 1.92331 A18 1.87949 -0.00033 -0.01388 0.00238 -0.01153 1.86796 A19 2.17639 0.00043 0.01522 -0.00270 0.01240 2.18879 A20 2.01867 -0.00030 -0.02004 0.00716 -0.01300 2.00567 A21 2.08798 -0.00013 0.00468 -0.00383 0.00074 2.08872 A22 2.12448 0.00020 0.00711 -0.00115 0.00594 2.13043 A23 2.12671 0.00015 0.01699 -0.00778 0.00919 2.13591 A24 2.03199 -0.00035 -0.02410 0.00894 -0.01517 2.01682 D1 -3.11376 -0.00039 0.01771 -0.04301 -0.02530 -3.13906 D2 0.00830 -0.00015 0.00299 -0.00267 0.00031 0.00861 D3 0.02660 -0.00021 0.01353 -0.02903 -0.01550 0.01110 D4 -3.13452 0.00004 -0.00119 0.01131 0.01011 -3.12441 D5 -2.44254 0.00079 0.14056 0.16479 0.30535 -2.13719 D6 1.73330 0.00085 0.14435 0.16499 0.30935 2.04265 D7 -0.32182 0.00089 0.14826 0.16683 0.31508 -0.00674 D8 0.71789 0.00056 0.15469 0.12600 0.28069 0.99858 D9 -1.38946 0.00062 0.15849 0.12620 0.28469 -1.10477 D10 2.83860 0.00066 0.16240 0.12804 0.29043 3.12903 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02724 0.00012 0.00152 0.00215 0.00366 1.03089 D13 -1.01992 0.00022 0.01889 -0.00316 0.01571 -1.00421 D14 -1.02724 -0.00012 -0.00152 -0.00215 -0.00366 -1.03089 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.09444 0.00010 0.01737 -0.00531 0.01205 1.10649 D17 1.01992 -0.00022 -0.01889 0.00316 -0.01571 1.00421 D18 -1.09444 -0.00010 -0.01737 0.00531 -0.01205 -1.10649 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.44254 -0.00079 -0.14056 -0.16480 -0.30535 2.13718 D21 -0.71789 -0.00056 -0.15469 -0.12600 -0.28069 -0.99858 D22 -1.73330 -0.00085 -0.14435 -0.16499 -0.30935 -2.04265 D23 1.38946 -0.00062 -0.15849 -0.12619 -0.28469 1.10477 D24 0.32182 -0.00089 -0.14826 -0.16683 -0.31509 0.00674 D25 -2.83860 -0.00066 -0.16240 -0.12804 -0.29043 -3.12903 D26 3.11376 0.00039 -0.01771 0.04301 0.02530 3.13906 D27 -0.02660 0.00021 -0.01353 0.02903 0.01550 -0.01110 D28 -0.00830 0.00015 -0.00299 0.00267 -0.00031 -0.00861 D29 3.13452 -0.00004 0.00120 -0.01131 -0.01011 3.12441 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.452830 0.001800 NO RMS Displacement 0.162022 0.001200 NO Predicted change in Energy=-2.101920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982024 0.300185 0.201301 2 6 0 -1.791280 0.693798 -0.198683 3 6 0 -0.607214 -0.206632 -0.430550 4 6 0 0.607214 0.206632 0.430550 5 6 0 1.791280 -0.693798 0.198684 6 6 0 2.982024 -0.300185 -0.201301 7 1 0 -3.791191 0.990579 0.347697 8 1 0 -3.207801 -0.730295 0.410461 9 1 0 -1.608358 1.740917 -0.380833 10 1 0 -0.321239 -0.165369 -1.479490 11 1 0 -0.871872 -1.237875 -0.213252 12 1 0 0.321239 0.165369 1.479490 13 1 0 0.871872 1.237875 0.213253 14 1 0 1.608358 -1.740917 0.380833 15 1 0 3.791190 -0.990580 -0.347698 16 1 0 3.207801 0.730295 -0.410461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316355 0.000000 3 C 2.509147 1.505506 0.000000 4 C 3.597768 2.527061 1.545030 0.000000 5 C 4.875698 3.862390 2.527061 1.505506 0.000000 6 C 6.007695 4.875698 3.597768 2.509147 1.316355 7 H 1.073698 2.094339 3.489511 4.468490 5.832950 8 H 1.075459 2.098959 2.782907 3.928432 5.003698 9 H 2.074017 1.078469 2.190367 2.814451 4.221518 10 H 3.181442 2.130646 1.088007 2.156076 2.749225 11 H 2.643903 2.139365 1.086611 2.165358 2.749197 12 H 3.544501 2.749225 2.156076 1.088007 2.130646 13 H 3.966348 2.749197 2.165358 1.086611 2.139365 14 H 5.026921 4.221518 2.814450 2.190367 1.078469 15 H 6.916928 5.832950 4.468490 3.489511 2.094339 16 H 6.234836 5.003697 3.928432 2.782907 2.098959 6 7 8 9 10 6 C 0.000000 7 H 6.916929 0.000000 8 H 6.234836 1.818156 0.000000 9 H 5.026921 2.420438 3.048155 0.000000 10 H 3.544500 4.088446 3.496183 2.549048 0.000000 11 H 3.966348 3.715251 2.470470 3.073059 1.748377 12 H 3.181442 4.344422 3.794622 3.109099 3.045936 13 H 2.643903 4.671550 4.533907 2.599525 2.501596 14 H 2.074017 6.051222 4.921140 4.801100 3.109099 15 H 1.073698 7.867723 7.044745 6.051222 4.344421 16 H 1.075459 7.044745 6.630775 4.921140 3.794622 11 12 13 14 15 11 H 0.000000 12 H 2.501596 0.000000 13 H 3.058085 1.748377 0.000000 14 H 2.599524 2.549048 3.073059 0.000000 15 H 4.671550 4.088447 3.715251 2.420438 0.000000 16 H 4.533907 3.496184 2.470470 3.048155 1.818156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994475 0.182444 0.151440 2 6 0 1.875268 -0.420126 -0.190726 3 6 0 0.562044 0.265598 -0.458632 4 6 0 -0.562045 -0.265598 0.458632 5 6 0 -1.875269 0.420126 0.190726 6 6 0 -2.994475 -0.182444 -0.151440 7 1 0 3.903514 -0.361003 0.327906 8 1 0 3.058616 1.248214 0.280400 9 1 0 1.856387 -1.493609 -0.292574 10 1 0 0.273248 0.102018 -1.494777 11 1 0 0.664563 1.338767 -0.322537 12 1 0 -0.273248 -0.102018 1.494778 13 1 0 -0.664564 -1.338767 0.322537 14 1 0 -1.856387 1.493609 0.292574 15 1 0 -3.903514 0.361004 -0.327907 16 1 0 -3.058616 -1.248214 -0.280401 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8570745 1.3423995 1.3194612 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 212.7544029833 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692166001 A.U. after 12 cycles Convg = 0.6232D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703614 -0.000615121 0.001634129 2 6 -0.001209938 0.002290336 0.000385213 3 6 -0.000998050 -0.004428079 -0.003181493 4 6 0.000998066 0.004428078 0.003181536 5 6 0.001209904 -0.002290348 -0.000385307 6 6 0.000703590 0.000615112 -0.001634215 7 1 0.000786276 0.000797792 -0.000228361 8 1 0.001329626 0.000040722 -0.001161297 9 1 -0.001146981 -0.000762353 -0.000426127 10 1 0.000604928 0.000677095 0.001182671 11 1 -0.000340831 0.001130217 0.000347648 12 1 -0.000604928 -0.000677091 -0.001182674 13 1 0.000340831 -0.001130214 -0.000347644 14 1 0.001146997 0.000762357 0.000426174 15 1 -0.000786261 -0.000797786 0.000228410 16 1 -0.001329613 -0.000040717 0.001161340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428079 RMS 0.001463001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002358761 RMS 0.000831546 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.80D-03 DEPred=-2.10D-03 R= 8.56D-01 SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.1037D+00 Trust test= 8.56D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01329 Eigenvalues --- 0.02681 0.02682 0.02726 0.02749 0.04005 Eigenvalues --- 0.04022 0.05330 0.05435 0.09079 0.09262 Eigenvalues --- 0.12696 0.12840 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17101 0.21509 0.21939 Eigenvalues --- 0.22000 0.23469 0.27659 0.28519 0.31052 Eigenvalues --- 0.37211 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37307 0.37997 Eigenvalues --- 0.53930 0.605921000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.14098464D-04. DIIS coeffs: 1.26438 -0.26438 Iteration 1 RMS(Cart)= 0.07499222 RMS(Int)= 0.00200434 Iteration 2 RMS(Cart)= 0.00268965 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00003165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48755 -0.00127 0.00081 -0.00205 -0.00124 2.48631 R2 2.02900 -0.00011 0.00026 -0.00057 -0.00031 2.02869 R3 2.03232 -0.00054 0.00029 -0.00109 -0.00080 2.03152 R4 2.84499 0.00182 -0.00467 0.00740 0.00273 2.84772 R5 2.03801 -0.00086 0.00079 -0.00211 -0.00132 2.03669 R6 2.91968 0.00236 -0.00040 0.00672 0.00633 2.92601 R7 2.05604 -0.00096 0.00038 -0.00280 -0.00241 2.05362 R8 2.05340 -0.00092 0.00057 -0.00239 -0.00181 2.05158 R9 2.84499 0.00182 -0.00467 0.00740 0.00273 2.84772 R10 2.05604 -0.00096 0.00038 -0.00280 -0.00241 2.05362 R11 2.05340 -0.00092 0.00057 -0.00239 -0.00181 2.05158 R12 2.48755 -0.00127 0.00081 -0.00205 -0.00124 2.48631 R13 2.03801 -0.00086 0.00079 -0.00211 -0.00132 2.03669 R14 2.02900 -0.00011 0.00026 -0.00057 -0.00031 2.02869 R15 2.03232 -0.00054 0.00029 -0.00109 -0.00080 2.03152 A1 2.13043 -0.00051 0.00157 -0.00370 -0.00222 2.12820 A2 2.13591 -0.00128 0.00243 -0.00765 -0.00531 2.13060 A3 2.01682 0.00179 -0.00401 0.01154 0.00744 2.02426 A4 2.18879 -0.00149 0.00328 -0.00827 -0.00502 2.18377 A5 2.08872 -0.00009 0.00019 -0.00086 -0.00069 2.08803 A6 2.00567 0.00158 -0.00344 0.00918 0.00572 2.01139 A7 1.95237 -0.00030 -0.00163 -0.00570 -0.00734 1.94504 A8 1.90977 0.00057 0.00008 0.00716 0.00722 1.91699 A9 1.92331 -0.00037 0.00365 -0.00398 -0.00036 1.92295 A10 1.89714 -0.00054 -0.00004 -0.00515 -0.00519 1.89195 A11 1.91117 0.00024 0.00088 -0.00125 -0.00038 1.91080 A12 1.86796 0.00045 -0.00305 0.00961 0.00655 1.87451 A13 1.95237 -0.00030 -0.00163 -0.00570 -0.00734 1.94504 A14 1.89714 -0.00054 -0.00004 -0.00515 -0.00519 1.89195 A15 1.91117 0.00024 0.00088 -0.00125 -0.00038 1.91080 A16 1.90977 0.00057 0.00008 0.00716 0.00722 1.91699 A17 1.92331 -0.00037 0.00365 -0.00398 -0.00036 1.92295 A18 1.86796 0.00045 -0.00305 0.00961 0.00655 1.87451 A19 2.18879 -0.00149 0.00328 -0.00827 -0.00502 2.18377 A20 2.00567 0.00158 -0.00344 0.00918 0.00572 2.01139 A21 2.08872 -0.00009 0.00019 -0.00086 -0.00069 2.08803 A22 2.13043 -0.00051 0.00157 -0.00370 -0.00222 2.12820 A23 2.13591 -0.00128 0.00243 -0.00765 -0.00531 2.13060 A24 2.01682 0.00179 -0.00401 0.01154 0.00744 2.02426 D1 -3.13906 -0.00009 -0.00669 0.00822 0.00152 -3.13754 D2 0.00861 -0.00010 0.00008 -0.00444 -0.00434 0.00427 D3 0.01110 -0.00062 -0.00410 -0.02045 -0.02457 -0.01347 D4 -3.12441 -0.00063 0.00267 -0.03312 -0.03043 3.12835 D5 -2.13719 0.00013 0.08073 0.05945 0.14015 -1.99703 D6 2.04265 0.00063 0.08179 0.06478 0.14657 2.18922 D7 -0.00674 -0.00004 0.08330 0.05115 0.13444 0.12770 D8 0.99858 0.00014 0.07421 0.07156 0.14577 1.14435 D9 -1.10477 0.00064 0.07527 0.07689 0.15218 -0.95259 D10 3.12903 -0.00003 0.07678 0.06326 0.14005 -3.01411 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.03089 -0.00015 0.00097 -0.00188 -0.00093 1.02996 D13 -1.00421 -0.00051 0.00415 -0.00978 -0.00563 -1.00983 D14 -1.03089 0.00015 -0.00097 0.00188 0.00093 -1.02996 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.10649 -0.00036 0.00319 -0.00790 -0.00470 1.10180 D17 1.00421 0.00051 -0.00415 0.00978 0.00563 1.00983 D18 -1.10649 0.00036 -0.00319 0.00790 0.00470 -1.10180 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 2.13718 -0.00013 -0.08073 -0.05945 -0.14015 1.99703 D21 -0.99858 -0.00014 -0.07421 -0.07156 -0.14577 -1.14435 D22 -2.04265 -0.00063 -0.08179 -0.06478 -0.14657 -2.18922 D23 1.10477 -0.00064 -0.07527 -0.07689 -0.15219 0.95258 D24 0.00674 0.00004 -0.08330 -0.05115 -0.13443 -0.12770 D25 -3.12903 0.00003 -0.07678 -0.06326 -0.14005 3.01411 D26 3.13906 0.00009 0.00669 -0.00823 -0.00152 3.13754 D27 -0.01110 0.00062 0.00410 0.02045 0.02457 0.01347 D28 -0.00861 0.00010 -0.00008 0.00444 0.00434 -0.00427 D29 3.12441 0.00063 -0.00267 0.03312 0.03043 -3.12834 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.213599 0.001800 NO RMS Displacement 0.075198 0.001200 NO Predicted change in Energy=-3.268177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942430 0.305468 0.232590 2 6 0 -1.780746 0.703293 -0.239945 3 6 0 -0.586926 -0.187389 -0.468800 4 6 0 0.586926 0.187388 0.468799 5 6 0 1.780746 -0.703293 0.239944 6 6 0 2.942430 -0.305468 -0.232590 7 1 0 -3.761606 0.985141 0.372127 8 1 0 -3.133795 -0.721309 0.487171 9 1 0 -1.635691 1.740634 -0.493864 10 1 0 -0.248206 -0.093064 -1.497077 11 1 0 -0.859102 -1.226397 -0.310630 12 1 0 0.248206 0.093064 1.497077 13 1 0 0.859101 1.226397 0.310630 14 1 0 1.635691 -1.740634 0.493865 15 1 0 3.761607 -0.985141 -0.372126 16 1 0 3.133795 0.721309 -0.487170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315699 0.000000 3 C 2.506642 1.506949 0.000000 4 C 3.539222 2.524747 1.548379 0.000000 5 C 4.829704 3.859146 2.524747 1.506949 0.000000 6 C 5.934746 4.829704 3.539222 2.506642 1.315699 7 H 1.073534 2.092337 3.487202 4.422158 5.795338 8 H 1.075036 2.094977 2.772272 3.830122 4.920788 9 H 2.072439 1.077771 2.194950 2.877380 4.264187 10 H 3.226363 2.136176 1.086730 2.154244 2.739757 11 H 2.642339 2.139657 1.085650 2.167325 2.746919 12 H 3.438633 2.739757 2.154244 1.086730 2.136176 13 H 3.912268 2.746919 2.167325 1.085650 2.139657 14 H 5.021353 4.264188 2.877381 2.194950 1.077771 15 H 6.853864 5.795339 4.422159 3.487202 2.092337 16 H 6.132821 4.920789 3.830122 2.772272 2.094977 6 7 8 9 10 6 C 0.000000 7 H 6.853864 0.000000 8 H 6.132820 1.821909 0.000000 9 H 5.021353 2.416656 3.044324 0.000000 10 H 3.438633 4.123158 3.557886 2.508784 0.000000 11 H 3.912268 3.712357 2.462891 3.072448 1.750798 12 H 3.226363 4.259096 3.622298 3.198030 3.040728 13 H 2.642339 4.627410 4.446116 2.671261 2.496981 14 H 2.072439 6.047767 4.877198 4.878193 3.198031 15 H 1.073534 7.812468 6.953744 6.047767 4.259098 16 H 1.075036 6.953744 6.504857 4.877198 3.622299 11 12 13 14 15 11 H 0.000000 12 H 2.496981 0.000000 13 H 3.058494 1.750798 0.000000 14 H 2.671262 2.508784 3.072448 0.000000 15 H 4.627411 4.123158 3.712356 2.416656 0.000000 16 H 4.446116 3.557886 2.462891 3.044324 1.821909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955590 -0.220972 -0.144784 2 6 0 1.868437 0.454599 0.159792 3 6 0 0.542187 -0.157946 0.529581 4 6 0 -0.542187 0.157946 -0.529581 5 6 0 -1.868437 -0.454599 -0.159792 6 6 0 -2.955590 0.220972 0.144784 7 1 0 3.876604 0.269188 -0.397672 8 1 0 2.979891 -1.295723 -0.140162 9 1 0 1.891555 1.532109 0.154448 10 1 0 0.209942 0.232658 1.487717 11 1 0 0.642937 -1.233774 0.634847 12 1 0 -0.209942 -0.232658 -1.487716 13 1 0 -0.642937 1.233774 -0.634847 14 1 0 -1.891555 -1.532109 -0.154449 15 1 0 -3.876604 -0.269188 0.397670 16 1 0 -2.979891 1.295723 0.140161 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9521992 1.3646499 1.3476453 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 213.1831610031 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692455607 A.U. after 12 cycles Convg = 0.6854D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001304681 -0.000774374 -0.000295207 2 6 -0.000626933 0.001296732 -0.001669275 3 6 -0.000612466 -0.001973467 -0.001645560 4 6 0.000612415 0.001973469 0.001645451 5 6 0.000627000 -0.001296697 0.001669508 6 6 0.001304732 0.000774410 0.000295382 7 1 0.000490833 0.000417466 0.000461436 8 1 0.000757390 0.000112505 0.000065482 9 1 -0.000153785 -0.000312731 0.000799172 10 1 -0.000159217 0.000213520 0.000687484 11 1 -0.000149865 0.000605095 0.000397674 12 1 0.000159248 -0.000213542 -0.000687485 13 1 0.000149864 -0.000605090 -0.000397679 14 1 0.000153749 0.000312710 -0.000799283 15 1 -0.000490862 -0.000417484 -0.000461521 16 1 -0.000757422 -0.000112521 -0.000065579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973469 RMS 0.000848951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002159741 RMS 0.000503066 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.90D-04 DEPred=-3.27D-04 R= 8.86D-01 SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.4000D+00 1.5011D+00 Trust test= 8.86D-01 RLast= 5.00D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00188 0.00237 0.00237 0.01262 0.01460 Eigenvalues --- 0.02671 0.02681 0.02682 0.03226 0.04049 Eigenvalues --- 0.04065 0.05309 0.05359 0.08988 0.09156 Eigenvalues --- 0.12640 0.12733 0.15489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16116 0.20734 0.21945 Eigenvalues --- 0.22000 0.23362 0.27446 0.28519 0.30160 Eigenvalues --- 0.36903 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37247 0.37622 Eigenvalues --- 0.53930 0.603021000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.81862986D-05. DIIS coeffs: 0.91483 0.06458 0.02059 Iteration 1 RMS(Cart)= 0.00957942 RMS(Int)= 0.00010768 Iteration 2 RMS(Cart)= 0.00015651 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48631 0.00021 0.00004 0.00090 0.00094 2.48725 R2 2.02869 -0.00005 0.00001 -0.00034 -0.00034 2.02835 R3 2.03152 -0.00023 0.00005 -0.00048 -0.00044 2.03108 R4 2.84772 0.00100 0.00013 0.00413 0.00426 2.85198 R5 2.03669 -0.00051 0.00005 -0.00134 -0.00129 2.03541 R6 2.92601 0.00216 -0.00051 0.00680 0.00629 2.93231 R7 2.05362 -0.00068 0.00018 -0.00232 -0.00215 2.05148 R8 2.05158 -0.00048 0.00011 -0.00153 -0.00142 2.05016 R9 2.84772 0.00100 0.00013 0.00413 0.00426 2.85198 R10 2.05362 -0.00068 0.00018 -0.00232 -0.00215 2.05148 R11 2.05158 -0.00048 0.00011 -0.00153 -0.00142 2.05016 R12 2.48631 0.00021 0.00004 0.00090 0.00094 2.48725 R13 2.03669 -0.00051 0.00005 -0.00134 -0.00129 2.03541 R14 2.02869 -0.00005 0.00001 -0.00034 -0.00034 2.02835 R15 2.03152 -0.00023 0.00005 -0.00048 -0.00044 2.03108 A1 2.12820 -0.00013 0.00007 -0.00140 -0.00139 2.12681 A2 2.13060 -0.00060 0.00026 -0.00390 -0.00369 2.12690 A3 2.02426 0.00074 -0.00032 0.00558 0.00520 2.02946 A4 2.18377 -0.00089 0.00017 -0.00552 -0.00547 2.17830 A5 2.08803 0.00013 0.00004 0.00058 0.00050 2.08853 A6 2.01139 0.00075 -0.00022 0.00493 0.00459 2.01598 A7 1.94504 0.00033 0.00075 -0.00219 -0.00144 1.94360 A8 1.91699 -0.00006 -0.00062 0.00246 0.00184 1.91883 A9 1.92295 -0.00032 -0.00025 -0.00213 -0.00238 1.92057 A10 1.89195 -0.00018 0.00045 -0.00169 -0.00124 1.89071 A11 1.91080 -0.00006 -0.00004 -0.00124 -0.00128 1.90952 A12 1.87451 0.00029 -0.00032 0.00506 0.00474 1.87925 A13 1.94504 0.00033 0.00075 -0.00219 -0.00144 1.94360 A14 1.89195 -0.00018 0.00045 -0.00169 -0.00124 1.89071 A15 1.91080 -0.00006 -0.00004 -0.00124 -0.00128 1.90952 A16 1.91699 -0.00006 -0.00062 0.00246 0.00184 1.91883 A17 1.92295 -0.00032 -0.00025 -0.00213 -0.00238 1.92057 A18 1.87451 0.00029 -0.00032 0.00506 0.00474 1.87925 A19 2.18377 -0.00089 0.00017 -0.00552 -0.00547 2.17830 A20 2.01139 0.00075 -0.00022 0.00493 0.00459 2.01598 A21 2.08803 0.00013 0.00004 0.00058 0.00050 2.08853 A22 2.12820 -0.00013 0.00007 -0.00140 -0.00139 2.12681 A23 2.13060 -0.00060 0.00026 -0.00390 -0.00369 2.12690 A24 2.02426 0.00074 -0.00032 0.00558 0.00520 2.02946 D1 -3.13754 -0.00083 0.00039 -0.03197 -0.03156 3.11408 D2 0.00427 -0.00030 0.00036 -0.00120 -0.00086 0.00341 D3 -0.01347 0.00001 0.00241 -0.01213 -0.00970 -0.02317 D4 3.12835 0.00054 0.00238 0.01864 0.02101 -3.13383 D5 -1.99703 0.00020 -0.01822 0.03239 0.01417 -1.98286 D6 2.18922 0.00025 -0.01885 0.03428 0.01544 2.20466 D7 0.12770 0.00013 -0.01794 0.02787 0.00995 0.13765 D8 1.14435 -0.00030 -0.01819 0.00282 -0.01539 1.12895 D9 -0.95259 -0.00025 -0.01882 0.00471 -0.01413 -0.96671 D10 -3.01411 -0.00038 -0.01791 -0.00170 -0.01961 -3.03372 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02996 -0.00002 0.00000 -0.00058 -0.00057 1.02939 D13 -1.00983 -0.00022 0.00016 -0.00499 -0.00483 -1.01466 D14 -1.02996 0.00002 0.00000 0.00058 0.00057 -1.02939 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.10180 -0.00021 0.00015 -0.00441 -0.00426 1.09754 D17 1.00983 0.00022 -0.00016 0.00499 0.00483 1.01466 D18 -1.10180 0.00021 -0.00015 0.00441 0.00426 -1.09754 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.99703 -0.00020 0.01822 -0.03239 -0.01417 1.98286 D21 -1.14435 0.00030 0.01820 -0.00281 0.01540 -1.12895 D22 -2.18922 -0.00025 0.01885 -0.03428 -0.01544 -2.20466 D23 0.95258 0.00025 0.01882 -0.00471 0.01413 0.96671 D24 -0.12770 -0.00013 0.01794 -0.02788 -0.00995 -0.13765 D25 3.01411 0.00038 0.01791 0.00170 0.01962 3.03372 D26 3.13754 0.00083 -0.00039 0.03198 0.03157 -3.11408 D27 0.01347 -0.00001 -0.00241 0.01213 0.00970 0.02317 D28 -0.00427 0.00030 -0.00036 0.00120 0.00086 -0.00341 D29 -3.12834 -0.00054 -0.00238 -0.01864 -0.02101 3.13383 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.028899 0.001800 NO RMS Displacement 0.009658 0.001200 NO Predicted change in Energy=-9.188294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939199 0.303884 0.227140 2 6 0 -1.781198 0.703892 -0.253901 3 6 0 -0.584707 -0.189343 -0.473516 4 6 0 0.584707 0.189343 0.473517 5 6 0 1.781198 -0.703892 0.253902 6 6 0 2.939199 -0.303885 -0.227140 7 1 0 -3.752197 0.986113 0.387417 8 1 0 -3.122112 -0.723365 0.485024 9 1 0 -1.634093 1.743578 -0.493774 10 1 0 -0.237581 -0.098023 -1.498055 11 1 0 -0.859689 -1.226012 -0.310099 12 1 0 0.237581 0.098023 1.498056 13 1 0 0.859689 1.226012 0.310100 14 1 0 1.634093 -1.743578 0.493773 15 1 0 3.752197 -0.986113 -0.387418 16 1 0 3.122112 0.723365 -0.485024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316197 0.000000 3 C 2.505559 1.509202 0.000000 4 C 3.534365 2.528123 1.551710 0.000000 5 C 4.826850 3.863985 2.528123 1.509202 0.000000 6 C 5.927168 4.826850 3.534365 2.505559 1.316197 7 H 1.073355 2.091836 3.486531 4.410328 5.787263 8 H 1.074804 2.093114 2.764490 3.817549 4.908793 9 H 2.072616 1.077091 2.199501 2.876521 4.267710 10 H 3.230568 2.138630 1.085595 2.155420 2.740785 11 H 2.636963 2.139362 1.084898 2.168770 2.750453 12 H 3.427760 2.740784 2.155420 1.085595 2.138630 13 H 3.910084 2.750453 2.168770 1.084898 2.139362 14 H 5.017788 4.267709 2.876521 2.199501 1.077091 15 H 6.842263 5.787262 4.410328 3.486531 2.091836 16 H 6.117405 4.908793 3.817548 2.764490 2.093114 6 7 8 9 10 6 C 0.000000 7 H 6.842263 0.000000 8 H 6.117405 1.824513 0.000000 9 H 5.017789 2.415909 3.042705 0.000000 10 H 3.427760 4.133145 3.555865 2.519984 0.000000 11 H 3.910084 3.707645 2.450191 3.074395 1.752318 12 H 3.230568 4.235629 3.603950 3.190361 3.039884 13 H 2.636963 4.618769 4.436825 2.670775 2.495295 14 H 2.072616 6.039425 4.864402 4.880220 3.190360 15 H 1.073355 7.797819 6.934430 6.039425 4.235629 16 H 1.074804 6.934431 6.482620 4.864402 3.603949 11 12 13 14 15 11 H 0.000000 12 H 2.495295 0.000000 13 H 3.058322 1.752318 0.000000 14 H 2.670774 2.519985 3.074395 0.000000 15 H 4.618769 4.133145 3.707645 2.415909 0.000000 16 H 4.436825 3.555865 2.450191 3.042705 1.824513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951644 0.223635 0.143585 2 6 0 1.869443 -0.458310 -0.166524 3 6 0 0.540554 0.155161 -0.534488 4 6 0 -0.540554 -0.155161 0.534488 5 6 0 -1.869443 0.458310 0.166525 6 6 0 -2.951644 -0.223635 -0.143585 7 1 0 3.867047 -0.262479 0.422547 8 1 0 2.966846 1.298300 0.135396 9 1 0 1.891800 -1.534834 -0.139702 10 1 0 0.201708 -0.239535 -1.487333 11 1 0 0.643989 1.229833 -0.641188 12 1 0 -0.201708 0.239535 1.487333 13 1 0 -0.643989 -1.229833 0.641188 14 1 0 -1.891799 1.534834 0.139701 15 1 0 -3.867047 0.262479 -0.422549 16 1 0 -2.966846 -1.298300 -0.135396 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7978339 1.3669095 1.3502066 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 213.1547914470 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692518884 A.U. after 12 cycles Convg = 0.7181D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112660 0.000002921 0.000380968 2 6 0.000354616 0.000065179 0.000976364 3 6 -0.000454907 -0.000300621 -0.001008919 4 6 0.000454942 0.000300617 0.001008992 5 6 -0.000354661 -0.000065194 -0.000976517 6 6 -0.000112682 -0.000002938 -0.000381049 7 1 -0.000127566 -0.000029112 -0.000317322 8 1 0.000028103 0.000047002 -0.000256908 9 1 -0.000092734 -0.000182390 -0.000287071 10 1 0.000036739 -0.000076858 0.000012258 11 1 -0.000123226 0.000139865 0.000053365 12 1 -0.000036757 0.000076870 -0.000012256 13 1 0.000123227 -0.000139866 -0.000053363 14 1 0.000092752 0.000182398 0.000287133 15 1 0.000127585 0.000029121 0.000317376 16 1 -0.000028090 -0.000046994 0.000256948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008992 RMS 0.000348377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000555191 RMS 0.000161827 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.33D-05 DEPred=-9.19D-05 R= 6.89D-01 SS= 1.41D+00 RLast= 7.89D-02 DXNew= 2.5246D+00 2.3668D-01 Trust test= 6.89D-01 RLast= 7.89D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01671 Eigenvalues --- 0.02674 0.02681 0.02681 0.03892 0.04079 Eigenvalues --- 0.04087 0.05121 0.05370 0.08963 0.09108 Eigenvalues --- 0.12339 0.12623 0.14360 0.15996 0.16000 Eigenvalues --- 0.16000 0.16018 0.16045 0.20348 0.21954 Eigenvalues --- 0.22001 0.23361 0.27714 0.28519 0.28953 Eigenvalues --- 0.36546 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37532 Eigenvalues --- 0.53930 0.601441000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.97523960D-06. DIIS coeffs: 0.73628 0.32823 -0.16414 0.09963 Iteration 1 RMS(Cart)= 0.01245322 RMS(Int)= 0.00005939 Iteration 2 RMS(Cart)= 0.00008802 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48725 -0.00009 -0.00063 0.00075 0.00011 2.48737 R2 2.02835 0.00003 -0.00003 0.00008 0.00006 2.02840 R3 2.03108 -0.00011 -0.00005 -0.00025 -0.00030 2.03079 R4 2.85198 -0.00020 0.00081 -0.00074 0.00007 2.85205 R5 2.03541 -0.00012 -0.00004 -0.00036 -0.00040 2.03501 R6 2.93231 0.00056 -0.00110 0.00296 0.00186 2.93417 R7 2.05148 -0.00001 0.00027 -0.00037 -0.00010 2.05137 R8 2.05016 -0.00009 0.00004 -0.00034 -0.00030 2.04986 R9 2.85198 -0.00020 0.00081 -0.00074 0.00007 2.85205 R10 2.05148 -0.00001 0.00027 -0.00037 -0.00010 2.05137 R11 2.05016 -0.00009 0.00004 -0.00034 -0.00030 2.04986 R12 2.48725 -0.00009 -0.00063 0.00075 0.00011 2.48737 R13 2.03541 -0.00012 -0.00004 -0.00036 -0.00040 2.03501 R14 2.02835 0.00003 -0.00003 0.00008 0.00006 2.02840 R15 2.03108 -0.00011 -0.00005 -0.00025 -0.00030 2.03079 A1 2.12681 0.00004 -0.00037 0.00048 0.00013 2.12694 A2 2.12690 -0.00011 -0.00029 -0.00050 -0.00077 2.12613 A3 2.02946 0.00007 0.00062 0.00002 0.00065 2.03011 A4 2.17830 -0.00002 -0.00012 -0.00030 -0.00037 2.17793 A5 2.08853 0.00004 -0.00025 0.00047 0.00026 2.08878 A6 2.01598 -0.00001 0.00045 -0.00013 0.00036 2.01634 A7 1.94360 -0.00024 0.00052 -0.00051 0.00001 1.94360 A8 1.91883 0.00017 -0.00005 0.00044 0.00039 1.91922 A9 1.92057 -0.00007 -0.00077 -0.00118 -0.00196 1.91861 A10 1.89071 0.00003 0.00001 0.00095 0.00096 1.89167 A11 1.90952 0.00015 -0.00002 0.00024 0.00021 1.90973 A12 1.87925 -0.00002 0.00032 0.00012 0.00045 1.87969 A13 1.94360 -0.00024 0.00052 -0.00051 0.00001 1.94360 A14 1.89071 0.00003 0.00001 0.00095 0.00096 1.89167 A15 1.90952 0.00015 -0.00002 0.00024 0.00021 1.90973 A16 1.91883 0.00017 -0.00005 0.00044 0.00039 1.91922 A17 1.92057 -0.00007 -0.00077 -0.00118 -0.00196 1.91861 A18 1.87925 -0.00002 0.00032 0.00012 0.00045 1.87969 A19 2.17830 -0.00002 -0.00012 -0.00030 -0.00037 2.17793 A20 2.01598 -0.00001 0.00045 -0.00013 0.00036 2.01634 A21 2.08853 0.00004 -0.00025 0.00047 0.00026 2.08878 A22 2.12681 0.00004 -0.00037 0.00048 0.00013 2.12694 A23 2.12690 -0.00011 -0.00029 -0.00050 -0.00077 2.12613 A24 2.02946 0.00007 0.00062 0.00002 0.00065 2.03011 D1 3.11408 0.00045 0.01094 0.00111 0.01206 3.12614 D2 0.00341 0.00014 -0.00009 -0.00056 -0.00065 0.00277 D3 -0.02317 -0.00004 0.00252 0.00238 0.00490 -0.01827 D4 -3.13383 -0.00035 -0.00851 0.00070 -0.00781 3.14154 D5 -1.98286 -0.00016 -0.02512 0.00011 -0.02501 -2.00787 D6 2.20466 -0.00016 -0.02544 -0.00105 -0.02648 2.17818 D7 0.13765 -0.00019 -0.02534 -0.00074 -0.02608 0.11157 D8 1.12895 0.00014 -0.01450 0.00172 -0.01278 1.11617 D9 -0.96671 0.00014 -0.01482 0.00057 -0.01425 -0.98096 D10 -3.03372 0.00011 -0.01473 0.00088 -0.01385 -3.04757 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02939 -0.00008 -0.00027 -0.00085 -0.00112 1.02827 D13 -1.01466 -0.00015 -0.00065 -0.00166 -0.00231 -1.01698 D14 -1.02939 0.00008 0.00027 0.00085 0.00112 -1.02827 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.09754 -0.00007 -0.00038 -0.00081 -0.00119 1.09634 D17 1.01466 0.00015 0.00065 0.00166 0.00231 1.01698 D18 -1.09754 0.00007 0.00038 0.00081 0.00119 -1.09634 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.98286 0.00016 0.02512 -0.00011 0.02501 2.00787 D21 -1.12895 -0.00014 0.01450 -0.00172 0.01278 -1.11617 D22 -2.20466 0.00016 0.02544 0.00105 0.02648 -2.17818 D23 0.96671 -0.00014 0.01482 -0.00057 0.01425 0.98096 D24 -0.13765 0.00019 0.02534 0.00074 0.02608 -0.11157 D25 3.03372 -0.00011 0.01473 -0.00088 0.01384 3.04757 D26 -3.11408 -0.00045 -0.01094 -0.00111 -0.01206 -3.12614 D27 0.02317 0.00004 -0.00252 -0.00238 -0.00490 0.01827 D28 -0.00341 -0.00014 0.00009 0.00056 0.00065 -0.00277 D29 3.13383 0.00035 0.00851 -0.00070 0.00781 -3.14154 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.030265 0.001800 NO RMS Displacement 0.012441 0.001200 NO Predicted change in Energy=-1.674006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945633 0.303669 0.225190 2 6 0 -1.782753 0.704783 -0.243158 3 6 0 -0.589389 -0.191491 -0.467617 4 6 0 0.589389 0.191491 0.467618 5 6 0 1.782753 -0.704783 0.243158 6 6 0 2.945633 -0.303669 -0.225190 7 1 0 -3.760018 0.985618 0.379713 8 1 0 -3.132729 -0.725485 0.471574 9 1 0 -1.632878 1.744819 -0.478806 10 1 0 -0.251576 -0.108276 -1.495894 11 1 0 -0.866048 -1.225901 -0.294084 12 1 0 0.251576 0.108276 1.495895 13 1 0 0.866048 1.225901 0.294084 14 1 0 1.632878 -1.744819 0.478806 15 1 0 3.760018 -0.985618 -0.379713 16 1 0 3.132729 0.725485 -0.471575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316257 0.000000 3 C 2.505405 1.509241 0.000000 4 C 3.545101 2.528978 1.552694 0.000000 5 C 4.834764 3.864741 2.528978 1.509241 0.000000 6 C 5.939590 4.834764 3.545101 2.505405 1.316257 7 H 1.073384 2.091988 3.486609 4.422184 5.796414 8 H 1.074647 2.092592 2.763296 3.833409 4.920830 9 H 2.072644 1.076878 2.199612 2.871762 4.264777 10 H 3.223318 2.138906 1.085540 2.156957 2.742010 11 H 2.633232 2.137870 1.084739 2.169675 2.752515 12 H 3.446014 2.742010 2.156957 1.085540 2.138906 13 H 3.922266 2.752515 2.169675 1.084739 2.137870 14 H 5.022289 4.264777 2.871762 2.199612 1.076878 15 H 6.855212 5.796414 4.422184 3.486609 2.091988 16 H 6.132691 4.920830 3.833409 2.763296 2.092592 6 7 8 9 10 6 C 0.000000 7 H 6.855212 0.000000 8 H 6.132691 1.824775 0.000000 9 H 5.022289 2.416230 3.042232 0.000000 10 H 3.446014 4.125976 3.543011 2.525158 0.000000 11 H 3.922266 3.704036 2.444278 3.073651 1.752430 12 H 3.223318 4.255405 3.632892 3.182590 3.041522 13 H 2.633232 4.633093 4.453046 2.666695 2.496624 14 H 2.072644 6.045530 4.873407 4.874398 3.182590 15 H 1.073385 7.811110 6.949987 6.045530 4.255405 16 H 1.074647 6.949987 6.500061 4.873407 3.632892 11 12 13 14 15 11 H 0.000000 12 H 2.496624 0.000000 13 H 3.058992 1.752430 0.000000 14 H 2.666695 2.525158 3.073651 0.000000 15 H 4.633093 4.125976 3.704036 2.416230 0.000000 16 H 4.453046 3.543011 2.444278 3.042232 1.824775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958177 -0.217127 0.147407 2 6 0 -1.870787 0.452671 -0.171166 3 6 0 -0.544859 -0.175811 -0.524341 4 6 0 0.544859 0.175811 0.524341 5 6 0 1.870787 -0.452671 0.171166 6 6 0 2.958177 0.217127 -0.147407 7 1 0 -3.874493 0.279235 0.404592 8 1 0 -2.978012 -1.291494 0.161825 9 1 0 -1.889569 1.529381 -0.174530 10 1 0 -0.213184 0.179395 -1.495020 11 1 0 -0.651353 -1.253529 -0.586312 12 1 0 0.213184 -0.179395 1.495020 13 1 0 0.651353 1.253529 0.586312 14 1 0 1.889569 -1.529381 0.174530 15 1 0 3.874493 -0.279235 -0.404592 16 1 0 2.978012 1.291494 -0.161826 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9398025 1.3626467 1.3451821 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 213.0608781447 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692534330 A.U. after 12 cycles Convg = 0.4868D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145221 0.000084029 0.000002991 2 6 -0.000032086 -0.000206957 0.000041469 3 6 -0.000246064 0.000099813 0.000047462 4 6 0.000246063 -0.000099812 -0.000047466 5 6 0.000032089 0.000206957 -0.000041464 6 6 -0.000145228 -0.000084031 -0.000003007 7 1 -0.000006705 -0.000013950 -0.000018364 8 1 -0.000014914 0.000004674 -0.000003968 9 1 0.000029280 0.000024333 -0.000030078 10 1 0.000076124 0.000052893 0.000004326 11 1 0.000033573 -0.000031327 0.000012202 12 1 -0.000076123 -0.000052894 -0.000004326 13 1 -0.000033573 0.000031328 -0.000012201 14 1 -0.000029279 -0.000024333 0.000030081 15 1 0.000006705 0.000013950 0.000018367 16 1 0.000014917 -0.000004673 0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246064 RMS 0.000081793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160757 RMS 0.000046191 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.54D-05 DEPred=-1.67D-05 R= 9.23D-01 SS= 1.41D+00 RLast= 7.50D-02 DXNew= 2.5246D+00 2.2501D-01 Trust test= 9.23D-01 RLast= 7.50D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02693 0.03892 0.04088 Eigenvalues --- 0.04480 0.05128 0.05368 0.08965 0.09118 Eigenvalues --- 0.12623 0.12666 0.15248 0.15966 0.15998 Eigenvalues --- 0.16000 0.16000 0.16125 0.20738 0.21955 Eigenvalues --- 0.22000 0.23521 0.27406 0.28519 0.28969 Eigenvalues --- 0.36666 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37246 0.37571 Eigenvalues --- 0.53930 0.601531000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.60370534D-07. DIIS coeffs: 0.84504 0.10749 0.07149 -0.02336 -0.00067 Iteration 1 RMS(Cart)= 0.00367854 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48737 -0.00014 -0.00009 -0.00015 -0.00024 2.48712 R2 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R3 2.03079 0.00000 0.00005 -0.00005 0.00000 2.03079 R4 2.85205 -0.00016 -0.00016 -0.00047 -0.00063 2.85142 R5 2.03501 0.00003 0.00009 -0.00001 0.00009 2.03509 R6 2.93417 -0.00003 -0.00044 0.00054 0.00011 2.93428 R7 2.05137 0.00002 0.00006 -0.00003 0.00003 2.05141 R8 2.04986 0.00002 0.00007 -0.00002 0.00006 2.04992 R9 2.85205 -0.00016 -0.00016 -0.00047 -0.00063 2.85142 R10 2.05137 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.04986 0.00002 0.00007 -0.00002 0.00006 2.04992 R12 2.48737 -0.00014 -0.00009 -0.00015 -0.00024 2.48712 R13 2.03501 0.00003 0.00009 -0.00001 0.00009 2.03509 R14 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02840 R15 2.03079 0.00000 0.00005 -0.00005 0.00000 2.03079 A1 2.12694 0.00000 0.00000 0.00006 0.00005 2.12699 A2 2.12613 0.00001 0.00017 -0.00010 0.00008 2.12621 A3 2.03011 -0.00002 -0.00018 0.00004 -0.00013 2.02998 A4 2.17793 0.00008 0.00021 0.00014 0.00035 2.17828 A5 2.08878 -0.00001 -0.00008 0.00010 0.00003 2.08881 A6 2.01634 -0.00007 -0.00015 -0.00024 -0.00038 2.01596 A7 1.94360 0.00000 -0.00011 -0.00009 -0.00021 1.94339 A8 1.91922 0.00002 0.00003 0.00014 0.00016 1.91938 A9 1.91861 0.00003 0.00042 0.00015 0.00057 1.91918 A10 1.89167 -0.00006 -0.00021 -0.00049 -0.00070 1.89097 A11 1.90973 -0.00003 0.00002 -0.00014 -0.00012 1.90961 A12 1.87969 0.00002 -0.00014 0.00044 0.00029 1.87999 A13 1.94360 0.00000 -0.00011 -0.00009 -0.00021 1.94339 A14 1.89167 -0.00006 -0.00021 -0.00049 -0.00070 1.89097 A15 1.90973 -0.00003 0.00002 -0.00014 -0.00012 1.90961 A16 1.91922 0.00002 0.00003 0.00014 0.00016 1.91938 A17 1.91861 0.00003 0.00042 0.00015 0.00057 1.91918 A18 1.87969 0.00002 -0.00014 0.00044 0.00029 1.87999 A19 2.17793 0.00008 0.00021 0.00014 0.00035 2.17828 A20 2.01634 -0.00007 -0.00015 -0.00024 -0.00038 2.01596 A21 2.08878 -0.00001 -0.00008 0.00010 0.00003 2.08881 A22 2.12694 0.00000 0.00000 0.00006 0.00005 2.12699 A23 2.12613 0.00001 0.00017 -0.00010 0.00008 2.12621 A24 2.03011 -0.00002 -0.00018 0.00004 -0.00013 2.02998 D1 3.12614 0.00002 -0.00035 0.00024 -0.00011 3.12602 D2 0.00277 0.00002 0.00004 0.00052 0.00056 0.00333 D3 -0.01827 -0.00001 -0.00090 0.00008 -0.00082 -0.01909 D4 3.14154 -0.00001 -0.00051 0.00036 -0.00015 3.14140 D5 -2.00787 0.00000 0.00677 -0.00006 0.00671 -2.00116 D6 2.17818 0.00005 0.00710 0.00052 0.00762 2.18580 D7 0.11157 -0.00001 0.00701 -0.00020 0.00681 0.11838 D8 1.11617 0.00000 0.00640 -0.00033 0.00607 1.12224 D9 -0.98096 0.00005 0.00673 0.00025 0.00698 -0.97399 D10 -3.04757 -0.00001 0.00664 -0.00047 0.00617 -3.04140 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02827 0.00001 0.00018 0.00021 0.00039 1.02866 D13 -1.01698 0.00003 0.00046 0.00004 0.00050 -1.01648 D14 -1.02827 -0.00001 -0.00018 -0.00021 -0.00039 -1.02866 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.09634 0.00002 0.00028 -0.00017 0.00011 1.09645 D17 1.01698 -0.00003 -0.00046 -0.00004 -0.00050 1.01648 D18 -1.09634 -0.00002 -0.00028 0.00017 -0.00011 -1.09645 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00787 0.00000 -0.00677 0.00006 -0.00671 2.00116 D21 -1.11617 0.00000 -0.00640 0.00033 -0.00607 -1.12224 D22 -2.17818 -0.00005 -0.00710 -0.00052 -0.00762 -2.18580 D23 0.98096 -0.00005 -0.00673 -0.00025 -0.00698 0.97399 D24 -0.11157 0.00001 -0.00701 0.00020 -0.00681 -0.11838 D25 3.04757 0.00001 -0.00664 0.00047 -0.00617 3.04140 D26 -3.12614 -0.00002 0.00035 -0.00024 0.00011 -3.12602 D27 0.01827 0.00001 0.00090 -0.00008 0.00082 0.01909 D28 -0.00277 -0.00002 -0.00004 -0.00052 -0.00056 -0.00333 D29 -3.14154 0.00001 0.00051 -0.00036 0.00015 -3.14140 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.009415 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-9.483288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943602 0.303904 0.226579 2 6 0 -1.782108 0.704591 -0.245204 3 6 0 -0.588342 -0.190673 -0.469316 4 6 0 0.588342 0.190673 0.469316 5 6 0 1.782108 -0.704591 0.245204 6 6 0 2.943602 -0.303904 -0.226579 7 1 0 -3.758312 0.985554 0.380677 8 1 0 -3.129591 -0.724758 0.475831 9 1 0 -1.633410 1.744173 -0.483789 10 1 0 -0.247801 -0.104409 -1.496461 11 1 0 -0.864546 -1.225765 -0.298965 12 1 0 0.247801 0.104409 1.496461 13 1 0 0.864546 1.225765 0.298965 14 1 0 1.633410 -1.744173 0.483789 15 1 0 3.758312 -0.985554 -0.380677 16 1 0 3.129591 0.724758 -0.475830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316130 0.000000 3 C 2.505219 1.508907 0.000000 4 C 3.542085 2.528573 1.552752 0.000000 5 C 4.832157 3.863927 2.528573 1.508907 0.000000 6 C 5.935819 4.832157 3.542085 2.505219 1.316130 7 H 1.073381 2.091901 3.486360 4.419626 5.794066 8 H 1.074645 2.092520 2.763421 3.828979 4.917152 9 H 2.072583 1.076924 2.199092 2.873666 4.265400 10 H 3.225356 2.138743 1.085558 2.156498 2.741194 11 H 2.634114 2.138010 1.084769 2.169662 2.751820 12 H 3.440560 2.741194 2.156498 1.085558 2.138743 13 H 3.918808 2.751820 2.169662 1.084769 2.138010 14 H 5.020937 4.265400 2.873666 2.199092 1.076924 15 H 6.851796 5.794066 4.419626 3.486360 2.091901 16 H 6.128146 4.917152 3.828979 2.763421 2.092520 6 7 8 9 10 6 C 0.000000 7 H 6.851796 0.000000 8 H 6.128146 1.824694 0.000000 9 H 5.020937 2.416198 3.042211 0.000000 10 H 3.440560 4.127390 3.546756 2.522433 0.000000 11 H 3.918807 3.704825 2.445761 3.073409 1.752658 12 H 3.225356 4.250922 3.624360 3.185777 3.040856 13 H 2.634114 4.629816 4.448477 2.668564 2.496043 14 H 2.072583 6.044230 4.870878 4.876154 3.185777 15 H 1.073381 7.807981 6.945851 6.044230 4.250922 16 H 1.074645 6.945851 6.494931 4.870878 3.624360 11 12 13 14 15 11 H 0.000000 12 H 2.496043 0.000000 13 H 3.058966 1.752658 0.000000 14 H 2.668564 2.522434 3.073409 0.000000 15 H 4.629816 4.127390 3.704825 2.416198 0.000000 16 H 4.448477 3.546756 2.445761 3.042211 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956190 0.219001 -0.146507 2 6 0 -1.870186 -0.454222 0.169028 3 6 0 -0.543843 0.169578 0.527482 4 6 0 0.543843 -0.169578 -0.527482 5 6 0 1.870186 0.454222 -0.169028 6 6 0 2.956190 -0.219001 0.146507 7 1 0 -3.872920 -0.274414 -0.407840 8 1 0 -2.974794 1.293462 -0.153591 9 1 0 -1.890278 -1.530951 0.165101 10 1 0 -0.209971 -0.198088 1.492774 11 1 0 -0.649476 1.246546 0.603011 12 1 0 0.209971 0.198087 -1.492774 13 1 0 0.649476 -1.246546 -0.603011 14 1 0 1.890278 1.530951 -0.165101 15 1 0 3.872920 0.274414 0.407840 16 1 0 2.974794 -1.293462 0.153591 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042898 1.3639509 1.3467247 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 213.0985523430 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535278 A.U. after 13 cycles Convg = 0.5915D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029198 0.000005434 -0.000003916 2 6 0.000027855 -0.000002064 0.000002274 3 6 -0.000068841 0.000002984 -0.000042981 4 6 0.000068841 -0.000002983 0.000042981 5 6 -0.000027856 0.000002064 -0.000002277 6 6 0.000029202 -0.000005432 0.000003924 7 1 0.000004144 -0.000001321 0.000007048 8 1 -0.000003093 -0.000006080 0.000001296 9 1 -0.000002964 0.000007023 -0.000006642 10 1 0.000002361 -0.000004133 0.000000264 11 1 0.000021028 0.000000529 0.000002799 12 1 -0.000002362 0.000004133 -0.000000263 13 1 -0.000021028 -0.000000529 -0.000002799 14 1 0.000002963 -0.000007023 0.000006641 15 1 -0.000004145 0.000001320 -0.000007050 16 1 0.000003092 0.000006079 -0.000001300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068841 RMS 0.000019333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060423 RMS 0.000010555 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -9.48D-07 DEPred=-9.48D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00208 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02713 0.03913 0.04090 Eigenvalues --- 0.04489 0.05151 0.05370 0.08725 0.08961 Eigenvalues --- 0.12621 0.12739 0.15300 0.15982 0.15998 Eigenvalues --- 0.16000 0.16000 0.16164 0.20639 0.21955 Eigenvalues --- 0.22000 0.23483 0.26880 0.28519 0.29884 Eigenvalues --- 0.36646 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37260 0.37559 Eigenvalues --- 0.53930 0.610041000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.62369517D-08. DIIS coeffs: 0.98319 0.01522 0.00187 0.00076 -0.00104 Iteration 1 RMS(Cart)= 0.00011022 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48712 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R4 2.85142 0.00000 0.00001 -0.00002 0.00000 2.85142 R5 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R6 2.93428 0.00006 0.00000 0.00023 0.00023 2.93450 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R9 2.85142 0.00000 0.00001 -0.00002 0.00000 2.85142 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R12 2.48712 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 A1 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A4 2.17828 0.00001 -0.00001 0.00007 0.00006 2.17834 A5 2.08881 -0.00001 0.00000 -0.00004 -0.00004 2.08877 A6 2.01596 0.00000 0.00001 -0.00003 -0.00002 2.01594 A7 1.94339 0.00000 0.00000 0.00001 0.00001 1.94340 A8 1.91938 0.00000 0.00000 0.00004 0.00004 1.91942 A9 1.91918 0.00001 -0.00001 0.00015 0.00015 1.91933 A10 1.89097 0.00000 0.00000 -0.00004 -0.00003 1.89093 A11 1.90961 -0.00002 0.00000 -0.00015 -0.00015 1.90946 A12 1.87999 0.00000 0.00000 -0.00002 -0.00002 1.87997 A13 1.94339 0.00000 0.00000 0.00001 0.00001 1.94340 A14 1.89097 0.00000 0.00000 -0.00004 -0.00003 1.89093 A15 1.90961 -0.00002 0.00000 -0.00015 -0.00015 1.90946 A16 1.91938 0.00000 0.00000 0.00004 0.00004 1.91942 A17 1.91918 0.00001 -0.00001 0.00015 0.00015 1.91933 A18 1.87999 0.00000 0.00000 -0.00002 -0.00002 1.87997 A19 2.17828 0.00001 -0.00001 0.00007 0.00006 2.17834 A20 2.01596 0.00000 0.00001 -0.00003 -0.00002 2.01594 A21 2.08881 -0.00001 0.00000 -0.00004 -0.00004 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00000 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.12602 -0.00001 -0.00002 -0.00012 -0.00014 3.12588 D2 0.00333 -0.00001 -0.00001 -0.00029 -0.00030 0.00303 D3 -0.01909 0.00000 -0.00002 0.00004 0.00002 -0.01908 D4 3.14140 0.00000 -0.00001 -0.00013 -0.00014 3.14126 D5 -2.00116 0.00000 0.00008 -0.00002 0.00006 -2.00111 D6 2.18580 0.00000 0.00007 -0.00001 0.00007 2.18586 D7 0.11838 -0.00001 0.00007 -0.00010 -0.00003 0.11836 D8 1.12224 0.00000 0.00007 0.00014 0.00021 1.12245 D9 -0.97399 0.00000 0.00006 0.00016 0.00022 -0.97377 D10 -3.04140 -0.00001 0.00006 0.00006 0.00012 -3.04128 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02866 0.00000 -0.00001 -0.00003 -0.00004 1.02863 D13 -1.01648 0.00001 -0.00001 0.00010 0.00009 -1.01639 D14 -1.02866 0.00000 0.00001 0.00003 0.00004 -1.02863 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.09645 0.00001 -0.00001 0.00013 0.00012 1.09658 D17 1.01648 -0.00001 0.00001 -0.00010 -0.00009 1.01639 D18 -1.09645 -0.00001 0.00001 -0.00013 -0.00012 -1.09658 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00116 0.00000 -0.00008 0.00002 -0.00006 2.00111 D21 -1.12224 0.00000 -0.00007 -0.00014 -0.00021 -1.12245 D22 -2.18580 0.00000 -0.00007 0.00001 -0.00007 -2.18586 D23 0.97399 0.00000 -0.00006 -0.00016 -0.00022 0.97377 D24 -0.11838 0.00001 -0.00007 0.00010 0.00003 -0.11836 D25 3.04140 0.00001 -0.00006 -0.00006 -0.00012 3.04128 D26 -3.12602 0.00001 0.00002 0.00012 0.00014 -3.12588 D27 0.01909 0.00000 0.00002 -0.00004 -0.00002 0.01908 D28 -0.00333 0.00001 0.00001 0.00029 0.00030 -0.00303 D29 -3.14140 0.00000 0.00001 0.00013 0.00014 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-2.080064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5528 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0848 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8677 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8228 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8061 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.68 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5058 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3483 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.9725 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9611 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.3444 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.4126 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.7154 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3483 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.3444 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.4126 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9725 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9611 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7154 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8061 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5058 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.68 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8677 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8228 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3092 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.1079 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.1906 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -1.094 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 179.9887 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -114.6582 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 125.2369 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 6.7829 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 64.2995 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -55.8054 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -174.2593 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 58.938 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -58.2399 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.938 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 62.8222 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 58.2399 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -62.8222 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6582 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2995 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -125.2369 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 55.8054 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.7829 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 174.2593 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1079 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.094 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1906 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943602 0.303904 0.226579 2 6 0 -1.782108 0.704591 -0.245204 3 6 0 -0.588342 -0.190673 -0.469316 4 6 0 0.588342 0.190673 0.469316 5 6 0 1.782108 -0.704591 0.245204 6 6 0 2.943602 -0.303904 -0.226579 7 1 0 -3.758312 0.985554 0.380677 8 1 0 -3.129591 -0.724758 0.475831 9 1 0 -1.633410 1.744173 -0.483789 10 1 0 -0.247801 -0.104409 -1.496461 11 1 0 -0.864546 -1.225765 -0.298965 12 1 0 0.247801 0.104409 1.496461 13 1 0 0.864546 1.225765 0.298965 14 1 0 1.633410 -1.744173 0.483789 15 1 0 3.758312 -0.985554 -0.380677 16 1 0 3.129591 0.724758 -0.475830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316130 0.000000 3 C 2.505219 1.508907 0.000000 4 C 3.542085 2.528573 1.552752 0.000000 5 C 4.832157 3.863927 2.528573 1.508907 0.000000 6 C 5.935819 4.832157 3.542085 2.505219 1.316130 7 H 1.073381 2.091901 3.486360 4.419626 5.794066 8 H 1.074645 2.092520 2.763421 3.828979 4.917152 9 H 2.072583 1.076924 2.199092 2.873666 4.265400 10 H 3.225356 2.138743 1.085558 2.156498 2.741194 11 H 2.634114 2.138010 1.084769 2.169662 2.751820 12 H 3.440560 2.741194 2.156498 1.085558 2.138743 13 H 3.918808 2.751820 2.169662 1.084769 2.138010 14 H 5.020937 4.265400 2.873666 2.199092 1.076924 15 H 6.851796 5.794066 4.419626 3.486360 2.091901 16 H 6.128146 4.917152 3.828979 2.763421 2.092520 6 7 8 9 10 6 C 0.000000 7 H 6.851796 0.000000 8 H 6.128146 1.824694 0.000000 9 H 5.020937 2.416198 3.042211 0.000000 10 H 3.440560 4.127390 3.546756 2.522433 0.000000 11 H 3.918807 3.704825 2.445761 3.073409 1.752658 12 H 3.225356 4.250922 3.624360 3.185777 3.040856 13 H 2.634114 4.629816 4.448477 2.668564 2.496043 14 H 2.072583 6.044230 4.870878 4.876154 3.185777 15 H 1.073381 7.807981 6.945851 6.044230 4.250922 16 H 1.074645 6.945851 6.494931 4.870878 3.624360 11 12 13 14 15 11 H 0.000000 12 H 2.496043 0.000000 13 H 3.058966 1.752658 0.000000 14 H 2.668564 2.522434 3.073409 0.000000 15 H 4.629816 4.127390 3.704825 2.416198 0.000000 16 H 4.448477 3.546756 2.445761 3.042211 1.824694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956190 0.219001 -0.146507 2 6 0 -1.870186 -0.454222 0.169028 3 6 0 -0.543843 0.169578 0.527482 4 6 0 0.543843 -0.169578 -0.527482 5 6 0 1.870186 0.454222 -0.169028 6 6 0 2.956190 -0.219001 0.146507 7 1 0 -3.872920 -0.274414 -0.407840 8 1 0 -2.974794 1.293462 -0.153591 9 1 0 -1.890278 -1.530951 0.165101 10 1 0 -0.209971 -0.198088 1.492774 11 1 0 -0.649476 1.246546 0.603011 12 1 0 0.209971 0.198087 -1.492774 13 1 0 0.649476 -1.246546 -0.603011 14 1 0 1.890278 1.530951 -0.165101 15 1 0 3.872920 0.274414 0.407840 16 1 0 2.974794 -1.293462 0.153591 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9042898 1.3639509 1.3467247 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33428 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37825 0.39230 0.43789 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90361 0.92874 Alpha virt. eigenvalues -- 0.94062 0.98691 0.99996 1.01564 1.01847 Alpha virt. eigenvalues -- 1.09458 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27300 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39600 1.42239 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66276 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81104 1.98571 2.16370 2.22786 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195557 0.544569 -0.080104 0.000762 -0.000055 0.000000 2 C 0.544569 5.268862 0.273839 -0.082184 0.004461 -0.000055 3 C -0.080104 0.273839 5.462997 0.234554 -0.082184 0.000762 4 C 0.000762 -0.082184 0.234554 5.462997 0.273839 -0.080104 5 C -0.000055 0.004461 -0.082184 0.273839 5.268862 0.544569 6 C 0.000000 -0.000055 0.000762 -0.080104 0.544569 5.195557 7 H 0.396010 -0.051140 0.002628 -0.000070 0.000001 0.000000 8 H 0.399806 -0.054808 -0.001951 0.000056 -0.000001 0.000000 9 H -0.040979 0.398239 -0.040148 -0.000136 -0.000033 0.000002 10 H 0.000951 -0.045509 0.382657 -0.049135 0.000959 0.000918 11 H 0.001785 -0.049644 0.391661 -0.043497 -0.000107 0.000182 12 H 0.000918 0.000959 -0.049135 0.382657 -0.045509 0.000951 13 H 0.000182 -0.000107 -0.043497 0.391661 -0.049644 0.001785 14 H 0.000002 -0.000033 -0.000136 -0.040148 0.398239 -0.040979 15 H 0.000000 0.000001 -0.000070 0.002628 -0.051140 0.396010 16 H 0.000000 -0.000001 0.000056 -0.001951 -0.054808 0.399806 7 8 9 10 11 12 1 C 0.396010 0.399806 -0.040979 0.000951 0.001785 0.000918 2 C -0.051140 -0.054808 0.398239 -0.045509 -0.049644 0.000959 3 C 0.002628 -0.001951 -0.040148 0.382657 0.391661 -0.049135 4 C -0.000070 0.000056 -0.000136 -0.049135 -0.043497 0.382657 5 C 0.000001 -0.000001 -0.000033 0.000959 -0.000107 -0.045509 6 C 0.000000 0.000000 0.000002 0.000918 0.000182 0.000951 7 H 0.466151 -0.021668 -0.002115 -0.000059 0.000055 -0.000010 8 H -0.021668 0.469532 0.002310 0.000058 0.002263 0.000062 9 H -0.002115 0.002310 0.459301 -0.000553 0.002211 0.000209 10 H -0.000059 0.000058 -0.000553 0.500983 -0.022574 0.003368 11 H 0.000055 0.002263 0.002211 -0.022574 0.499272 -0.001045 12 H -0.000010 0.000062 0.000209 0.003368 -0.001045 0.500983 13 H 0.000000 0.000003 0.001403 -0.001045 0.002813 -0.022574 14 H 0.000000 0.000000 0.000000 0.000209 0.001403 -0.000553 15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 -0.000059 16 H 0.000000 0.000000 0.000000 0.000062 0.000003 0.000058 13 14 15 16 1 C 0.000182 0.000002 0.000000 0.000000 2 C -0.000107 -0.000033 0.000001 -0.000001 3 C -0.043497 -0.000136 -0.000070 0.000056 4 C 0.391661 -0.040148 0.002628 -0.001951 5 C -0.049644 0.398239 -0.051140 -0.054808 6 C 0.001785 -0.040979 0.396010 0.399806 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 0.000000 0.000000 9 H 0.001403 0.000000 0.000000 0.000000 10 H -0.001045 0.000209 -0.000010 0.000062 11 H 0.002813 0.001403 0.000000 0.000003 12 H -0.022574 -0.000553 -0.000059 0.000058 13 H 0.499272 0.002211 0.000055 0.002263 14 H 0.002211 0.459301 -0.002115 0.002310 15 H 0.000055 -0.002115 0.466151 -0.021668 16 H 0.002263 0.002310 -0.021668 0.469532 Mulliken atomic charges: 1 1 C -0.419404 2 C -0.207449 3 C -0.451930 4 C -0.451930 5 C -0.207449 6 C -0.419404 7 H 0.210218 8 H 0.204339 9 H 0.220290 10 H 0.228720 11 H 0.215217 12 H 0.228720 13 H 0.215217 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 C 0.012841 3 C -0.007994 4 C -0.007994 5 C 0.012841 6 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2188 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= -38.8997 YY= -36.1944 ZZ= -42.0928 XY= -0.0384 XZ= 1.6271 YZ= -0.2371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8679 ZZ= -3.0305 XY= -0.0384 XZ= 1.6271 YZ= -0.2371 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= -1018.0664 YYYY= -93.2283 ZZZZ= -87.8270 XXXY= 3.8924 XXXZ= 36.2198 YYYX= -1.7143 YYYZ= -0.1211 ZZZX= 1.0230 ZZZY= -1.3291 XXYY= -183.1956 XXZZ= -217.8793 YYZZ= -33.4074 XXYZ= 1.2437 YYXZ= 0.6180 ZZXY= -0.2039 N-N= 2.130985523430D+02 E-N=-9.643723543782D+02 KE= 2.312831996935D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RHF|3-21G|C6H10|JDP07|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||Anti Cope Rearrangment||0,1|C,-2.943601596 7,0.3039035112,0.2265790024|C,-1.7821078504,0.7045912742,-0.2452037877 |C,-0.5883418608,-0.1906726833,-0.4693157504|C,0.5883418595,0.19067268 82,0.4693157215|C,1.782107841,-0.7045912827,0.2452037752|C,2.943601599 6,-0.3039035298,-0.2265789908|H,-3.7583124479,0.9855536554,0.380676706 5|H,-3.1295914509,-0.7247577311,0.4758305534|H,-1.6334101397,1.7441732 483,-0.4837888273|H,-0.2478014526,-0.1044086466,-1.4964606775|H,-0.864 5455352,-1.2257646576,-0.298964638|H,0.2478014473,0.1044086658,1.49646 06477|H,0.8645455444,1.2257646584,0.2989645998|H,1.6334101133,-1.74417 32581,0.4837887992|H,3.7583124562,-0.9855536761,-0.3806766563|H,3.1295 91493,0.7247577238,-0.4758304678||Version=IA32W-G09RevA.02|State=1-A|H F=-231.6925353|RMSD=5.915e-009|RMSF=1.933e-005|Dipole=0.,0.,0.|Quadrup ole=0.0562513,1.8687643,-1.9250155,0.0357188,-1.375109,-0.90617|PG=C01 [X(C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:12:39 2009.