Entering Link 1 = C:\G09W\l1.exe PID= 6736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, 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, T. Keith, 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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 12-Feb-2014 ****************************************** %nosave --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73335 1.08004 0.25233 H 1.21031 1.99883 -0.07892 H 0.74385 1.08033 1.3372 C 1.51064 -0.10187 -0.27078 C 2.12839 -0.9898 0.4781 H 1.54043 -0.19501 -1.34317 H 2.66904 -1.81275 0.05103 H 2.11727 -0.93301 1.55112 C -2.12839 -0.9898 -0.4781 H -2.66904 -1.81275 -0.05103 H -2.11727 -0.933 -1.55112 C -1.51064 -0.10186 0.27078 C -0.73335 1.08004 -0.25233 H -1.54043 -0.19501 1.34317 H -1.21031 1.99883 0.07892 H -0.74384 1.08033 -1.3372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5082 estimate D2E/DX2 ! ! R4 R(1,13) 1.5511 estimate D2E/DX2 ! ! R5 R(4,5) 1.3156 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3156 estimate D2E/DX2 ! ! R12 R(12,13) 1.5082 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0869 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4739 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3033 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.4088 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0011 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5416 estimate D2E/DX2 ! ! A6 A(4,1,13) 111.9926 estimate D2E/DX2 ! ! A7 A(1,4,5) 124.9921 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.3054 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.7025 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8386 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.861 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.3002 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3001 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8387 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.861 estimate D2E/DX2 ! ! A16 A(9,12,13) 124.9921 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7024 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3055 estimate D2E/DX2 ! ! A19 A(1,13,12) 111.9926 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.4087 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5415 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.3034 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.0011 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4739 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 116.7802 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -63.2662 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.9993 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.9542 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -123.0658 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 56.8878 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -174.7002 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -54.0257 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 62.9711 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -57.7034 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 62.9711 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 179.9678 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 64.6254 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -174.7002 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -57.7034 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.9328 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.2496 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1155 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7021 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.9327 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1157 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.2495 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7021 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -123.0658 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 116.7802 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -0.9994 estimate D2E/DX2 ! ! D27 D(14,12,13,1) 56.8877 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -63.2663 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.9541 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733346 1.080039 0.252326 2 1 0 1.210313 1.998829 -0.078920 3 1 0 0.743846 1.080326 1.337204 4 6 0 1.510636 -0.101866 -0.270775 5 6 0 2.128389 -0.989799 0.478099 6 1 0 1.540425 -0.195013 -1.343172 7 1 0 2.669038 -1.812749 0.051026 8 1 0 2.117265 -0.933006 1.551121 9 6 0 -2.128390 -0.989796 -0.478099 10 1 0 -2.669043 -1.812748 -0.051025 11 1 0 -2.117266 -0.933003 -1.551118 12 6 0 -1.510636 -0.101863 0.270775 13 6 0 -0.733345 1.080040 -0.252326 14 1 0 -1.540425 -0.195011 1.343172 15 1 0 -1.210310 1.998831 0.078920 16 1 0 -0.743844 1.080327 -1.337204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 H 1.084929 1.751184 0.000000 4 C 1.508215 2.130709 2.138023 0.000000 5 C 2.506262 3.175694 2.634471 1.315620 0.000000 6 H 2.196076 2.553478 3.073344 1.076847 2.072297 7 H 3.486495 4.083245 3.705469 2.091070 1.073284 8 H 2.766668 3.474946 2.446538 2.092390 1.074582 9 C 3.606559 4.498684 3.978752 3.751521 4.362853 10 H 4.476214 5.438594 4.684535 4.521628 4.896179 11 H 3.928198 4.672878 4.536723 3.935955 4.706010 12 C 2.536274 3.455251 2.759987 3.069424 3.751522 13 C 1.551082 2.156861 2.169954 2.536275 3.606560 14 H 2.825904 3.794976 2.616183 3.452894 3.852303 15 H 2.156860 2.425764 2.499131 3.455251 4.498685 16 H 2.169953 2.499131 3.060340 2.759988 3.978752 6 7 8 9 10 6 H 0.000000 7 H 2.415497 0.000000 8 H 3.042090 1.824469 0.000000 9 C 3.852303 4.896176 4.706012 0.000000 10 H 4.691091 5.339056 5.123433 1.073288 0.000000 11 H 3.737188 5.123429 5.249299 1.074579 1.824469 12 C 3.452894 4.521625 3.935956 1.315620 2.091074 13 C 2.825904 4.476211 3.928200 2.506261 3.486498 14 H 4.087552 4.691087 3.737188 2.072297 2.415499 15 H 3.794976 5.438590 4.672879 3.175694 4.083249 16 H 2.616183 4.684531 4.536725 2.634471 3.705473 11 12 13 14 15 11 H 0.000000 12 C 2.092388 0.000000 13 C 2.766666 1.508214 0.000000 14 H 3.042087 1.076847 2.196075 0.000000 15 H 3.474945 2.130709 1.086921 2.553478 0.000000 16 H 2.446537 2.138022 1.084929 3.073344 1.751185 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 0.760170 1.077054 0.153639 2 1 0 1.189405 1.995845 -0.237485 3 1 0 0.913326 1.077341 1.227703 4 6 0 1.461874 -0.104850 -0.467189 5 6 0 2.172793 -0.992783 0.193891 6 1 0 1.350299 -0.197997 -1.534182 7 1 0 2.652548 -1.815732 -0.300608 8 1 0 2.302953 -0.935990 1.259047 9 6 0 -2.172792 -0.992783 -0.193891 10 1 0 -2.652550 -1.815735 0.300608 11 1 0 -2.302952 -0.935989 -1.259044 12 6 0 -1.461874 -0.104849 0.467189 13 6 0 -0.760171 1.077054 -0.153639 14 1 0 -1.350299 -0.197997 1.534182 15 1 0 -1.189404 1.995845 0.237486 16 1 0 -0.913326 1.077342 -1.227704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7051420 2.2018574 1.7910018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8300087132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.691664258 A.U. after 11 cycles Convg = 0.4466D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04810 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75845 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59837 -0.55395 -0.52316 -0.50032 -0.47355 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35772 Alpha virt. eigenvalues -- 0.19075 0.19597 0.28436 0.28795 0.30650 Alpha virt. eigenvalues -- 0.32492 0.33130 0.35812 0.36385 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38858 0.43958 0.50101 0.52804 Alpha virt. eigenvalues -- 0.59322 0.61889 0.84700 0.90398 0.93233 Alpha virt. eigenvalues -- 0.94702 0.94796 1.01732 1.02437 1.05225 Alpha virt. eigenvalues -- 1.08840 1.09194 1.12127 1.12278 1.14939 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27960 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37237 1.40348 1.40373 1.44131 Alpha virt. eigenvalues -- 1.46254 1.48756 1.62206 1.62850 1.65961 Alpha virt. eigenvalues -- 1.72734 1.77106 1.97781 2.18739 2.25876 Alpha virt. eigenvalues -- 2.48884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458834 0.387699 0.391211 0.267381 -0.078367 -0.041281 2 H 0.387699 0.503916 -0.023234 -0.048755 0.000600 -0.000203 3 H 0.391211 -0.023234 0.500920 -0.050447 0.001949 0.002268 4 C 0.267381 -0.048755 -0.050447 5.266846 0.548921 0.398168 5 C -0.078367 0.000600 0.001949 0.548921 5.187321 -0.040249 6 H -0.041281 -0.000203 0.002268 0.398168 -0.040249 0.461295 7 H 0.002629 -0.000064 0.000056 -0.051152 0.396367 -0.002167 8 H -0.001972 0.000077 0.002360 -0.055036 0.399967 0.002329 9 C 0.000824 -0.000049 0.000086 0.000718 -0.000061 0.000054 10 H -0.000071 0.000001 0.000001 0.000006 0.000005 0.000001 11 H 0.000000 0.000000 0.000004 0.000031 0.000000 0.000029 12 C -0.090591 0.003922 -0.001295 0.001659 0.000718 0.000176 13 C 0.248152 -0.044979 -0.041211 -0.090591 0.000824 -0.000368 14 H -0.000368 -0.000026 0.001947 0.000176 0.000054 0.000018 15 H -0.044979 -0.001428 -0.001246 0.003922 -0.000049 -0.000026 16 H -0.041211 -0.001246 0.002906 -0.001295 0.000086 0.001947 7 8 9 10 11 12 1 C 0.002629 -0.001972 0.000824 -0.000071 0.000000 -0.090591 2 H -0.000064 0.000077 -0.000049 0.000001 0.000000 0.003922 3 H 0.000056 0.002360 0.000086 0.000001 0.000004 -0.001295 4 C -0.051152 -0.055036 0.000718 0.000006 0.000031 0.001659 5 C 0.396367 0.399967 -0.000061 0.000005 0.000000 0.000718 6 H -0.002167 0.002329 0.000054 0.000001 0.000029 0.000176 7 H 0.467259 -0.021816 0.000005 0.000000 0.000000 0.000006 8 H -0.021816 0.471945 0.000000 0.000000 0.000000 0.000031 9 C 0.000005 0.000000 5.187321 0.396367 0.399967 0.548921 10 H 0.000000 0.000000 0.396367 0.467260 -0.021816 -0.051152 11 H 0.000000 0.000000 0.399967 -0.021816 0.471944 -0.055036 12 C 0.000006 0.000031 0.548921 -0.051152 -0.055036 5.266846 13 C -0.000071 0.000000 -0.078367 0.002629 -0.001972 0.267381 14 H 0.000001 0.000029 -0.040249 -0.002167 0.002329 0.398168 15 H 0.000001 0.000000 0.000600 -0.000064 0.000077 -0.048755 16 H 0.000001 0.000004 0.001949 0.000056 0.002360 -0.050447 13 14 15 16 1 C 0.248152 -0.000368 -0.044979 -0.041211 2 H -0.044979 -0.000026 -0.001428 -0.001246 3 H -0.041211 0.001947 -0.001246 0.002906 4 C -0.090591 0.000176 0.003922 -0.001295 5 C 0.000824 0.000054 -0.000049 0.000086 6 H -0.000368 0.000018 -0.000026 0.001947 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000000 0.000029 0.000000 0.000004 9 C -0.078367 -0.040249 0.000600 0.001949 10 H 0.002629 -0.002167 -0.000064 0.000056 11 H -0.001972 0.002329 0.000077 0.002360 12 C 0.267381 0.398168 -0.048755 -0.050447 13 C 5.458834 -0.041281 0.387699 0.391211 14 H -0.041281 0.461295 -0.000203 0.002268 15 H 0.387699 -0.000203 0.503916 -0.023234 16 H 0.391211 0.002268 -0.023234 0.500920 Mulliken atomic charges: 1 1 C -0.457891 2 H 0.223769 3 H 0.213726 4 C -0.190553 5 C -0.418087 6 H 0.218008 7 H 0.208946 8 H 0.202083 9 C -0.418087 10 H 0.208945 11 H 0.202083 12 C -0.190553 13 C -0.457891 14 H 0.218009 15 H 0.223769 16 H 0.213726 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020396 4 C 0.027455 5 C -0.007059 9 C -0.007059 12 C 0.027455 13 C -0.020397 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.6360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3777 Z= 0.0000 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7875 YY= -38.3595 ZZ= -36.3412 XY= 0.0000 XZ= 0.5380 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9582 YY= 0.4699 ZZ= 2.4882 XY= 0.0000 XZ= 0.5380 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1808 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.1425 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8845 YYZ= 0.0000 XYZ= 0.2285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.0914 YYYY= -251.7900 ZZZZ= -93.0510 XXXY= 0.0000 XXXZ= 7.4068 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.0305 ZZZY= 0.0000 XXYY= -136.0630 XXZZ= -120.2160 YYZZ= -59.9655 XXYZ= 0.0000 YYXZ= -3.7350 ZZXY= 0.0000 N-N= 2.188300087132D+02 E-N=-9.759134932417D+02 KE= 2.312795874187D+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 0.000001666 -0.000007918 -0.000005895 2 1 0.000000143 -0.000001256 -0.000001803 3 1 0.000000779 0.000000639 -0.000000573 4 6 -0.000004384 -0.000016143 0.000005781 5 6 0.000041924 0.000025369 0.000018499 6 1 -0.000004168 -0.000005022 0.000000980 7 1 0.000005139 -0.000001185 0.000000787 8 1 0.000007553 0.000005509 -0.000002130 9 6 -0.000043204 0.000023631 -0.000015142 10 1 -0.000003535 0.000001096 -0.000001806 11 1 -0.000007560 0.000005559 -0.000000096 12 6 0.000003748 -0.000017289 -0.000005707 13 6 -0.000001170 -0.000007524 0.000005817 14 1 0.000004179 -0.000004869 -0.000001034 15 1 -0.000000219 -0.000001247 0.000001756 16 1 -0.000000889 0.000000651 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043204 RMS 0.000011701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165685 RMS 0.000038436 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795429 trying DSYEV. Eigenvalues --- 0.00230 0.00657 0.00657 0.01726 0.01726 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04129 Eigenvalues --- 0.04129 0.05421 0.05421 0.09217 0.09217 Eigenvalues --- 0.12754 0.12754 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21962 0.21962 Eigenvalues --- 0.22000 0.22000 0.27559 0.31530 0.31531 Eigenvalues --- 0.35171 0.35171 0.35405 0.35405 0.36378 Eigenvalues --- 0.36378 0.36657 0.36657 0.36818 0.36818 Eigenvalues --- 0.63035 0.63035 RFO step: Lambda=-2.01885275D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00519860 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R2 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R3 2.85011 0.00001 0.00000 0.00003 0.00003 2.85014 R4 2.93112 0.00005 0.00000 0.00019 0.00019 2.93131 R5 2.48616 0.00002 0.00000 0.00002 0.00002 2.48619 R6 2.03495 0.00000 0.00000 0.00000 0.00000 2.03494 R7 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R8 2.03066 0.00000 0.00000 -0.00001 -0.00001 2.03066 R9 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R10 2.03066 0.00000 0.00000 0.00000 0.00000 2.03066 R11 2.48616 0.00001 0.00000 0.00002 0.00002 2.48619 R12 2.85011 0.00001 0.00000 0.00003 0.00003 2.85014 R13 2.03495 0.00000 0.00000 0.00000 0.00000 2.03494 R14 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R15 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 1.87577 0.00002 0.00000 -0.00015 -0.00015 1.87563 A2 1.90770 -0.00004 0.00000 -0.00026 -0.00026 1.90745 A3 1.89209 -0.00007 0.00000 -0.00050 -0.00050 1.89159 A4 1.91988 -0.00006 0.00000 -0.00011 -0.00011 1.91977 A5 1.91186 -0.00002 0.00000 0.00014 0.00014 1.91200 A6 1.95464 0.00017 0.00000 0.00083 0.00083 1.95547 A7 2.18152 -0.00003 0.00000 -0.00011 -0.00011 2.18141 A8 2.01246 0.00001 0.00000 0.00007 0.00007 2.01253 A9 2.08920 0.00001 0.00000 0.00005 0.00005 2.08925 A10 2.12648 0.00000 0.00000 0.00002 0.00002 2.12651 A11 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12686 A12 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A13 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A14 2.12649 0.00000 0.00000 0.00002 0.00002 2.12651 A15 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12686 A16 2.18152 -0.00003 0.00000 -0.00011 -0.00011 2.18141 A17 2.08920 0.00001 0.00000 0.00005 0.00005 2.08925 A18 2.01246 0.00001 0.00000 0.00007 0.00007 2.01253 A19 1.95464 0.00017 0.00000 0.00083 0.00083 1.95547 A20 1.89209 -0.00007 0.00000 -0.00050 -0.00050 1.89159 A21 1.91186 -0.00002 0.00000 0.00014 0.00014 1.91200 A22 1.90770 -0.00004 0.00000 -0.00026 -0.00026 1.90745 A23 1.91988 -0.00006 0.00000 -0.00011 -0.00011 1.91977 A24 1.87577 0.00002 0.00000 -0.00015 -0.00015 1.87563 D1 2.03820 -0.00004 0.00000 -0.00462 -0.00462 2.03358 D2 -1.10420 -0.00002 0.00000 -0.00327 -0.00327 -1.10747 D3 -0.01744 -0.00001 0.00000 -0.00422 -0.00422 -0.02166 D4 3.12334 0.00001 0.00000 -0.00287 -0.00287 3.12047 D5 -2.14790 -0.00006 0.00000 -0.00489 -0.00489 -2.15279 D6 0.99288 -0.00003 0.00000 -0.00354 -0.00354 0.98934 D7 -3.04909 0.00001 0.00000 -0.00246 -0.00246 -3.05156 D8 -0.94293 0.00001 0.00000 -0.00260 -0.00260 -0.94553 D9 1.09905 -0.00001 0.00000 -0.00298 -0.00298 1.09607 D10 -1.00711 -0.00002 0.00000 -0.00285 -0.00285 -1.00996 D11 1.09905 -0.00001 0.00000 -0.00298 -0.00298 1.09607 D12 3.14103 -0.00004 0.00000 -0.00337 -0.00337 3.13767 D13 1.12793 0.00000 0.00000 -0.00233 -0.00233 1.12560 D14 -3.04909 0.00001 0.00000 -0.00246 -0.00246 -3.05156 D15 -1.00711 -0.00002 0.00000 -0.00285 -0.00285 -1.00996 D16 -3.14042 0.00002 0.00000 0.00080 0.00080 -3.13962 D17 0.00436 0.00000 0.00000 0.00045 0.00045 0.00481 D18 0.00202 -0.00001 0.00000 -0.00061 -0.00061 0.00141 D19 -3.13639 -0.00002 0.00000 -0.00095 -0.00095 -3.13735 D20 -3.14042 0.00002 0.00000 0.00080 0.00080 -3.13962 D21 0.00202 -0.00001 0.00000 -0.00061 -0.00061 0.00141 D22 0.00435 0.00000 0.00000 0.00045 0.00045 0.00481 D23 -3.13639 -0.00002 0.00000 -0.00096 -0.00096 -3.13735 D24 -2.14790 -0.00006 0.00000 -0.00489 -0.00489 -2.15279 D25 2.03820 -0.00004 0.00000 -0.00462 -0.00462 2.03358 D26 -0.01744 -0.00001 0.00000 -0.00422 -0.00422 -0.02166 D27 0.99288 -0.00003 0.00000 -0.00354 -0.00354 0.98934 D28 -1.10420 -0.00002 0.00000 -0.00327 -0.00327 -1.10747 D29 3.12334 0.00001 0.00000 -0.00287 -0.00287 3.12047 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.016445 0.001800 NO RMS Displacement 0.005196 0.001200 NO Predicted change in Energy=-1.009462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733511 1.078572 0.251999 2 1 0 1.210247 1.996904 -0.080842 3 1 0 0.744672 1.080580 1.336868 4 6 0 1.511129 -0.103818 -0.269558 5 6 0 2.133484 -0.987579 0.480462 6 1 0 1.538100 -0.200363 -1.341729 7 1 0 2.674755 -1.810744 0.054582 8 1 0 2.125967 -0.926793 1.553294 9 6 0 -2.133485 -0.987575 -0.480462 10 1 0 -2.674757 -1.810739 -0.054581 11 1 0 -2.125968 -0.926791 -1.553294 12 6 0 -1.511129 -0.103816 0.269559 13 6 0 -0.733509 1.078573 -0.251998 14 1 0 -1.538101 -0.200361 1.341729 15 1 0 -1.210244 1.996906 0.080842 16 1 0 -0.744670 1.080580 -1.336867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086920 0.000000 3 H 1.084928 1.751089 0.000000 4 C 1.508230 2.130535 2.137957 0.000000 5 C 2.506212 3.174046 2.634295 1.315633 0.000000 6 H 2.196134 2.554468 3.073308 1.076846 2.072334 7 H 3.486481 4.081826 3.705298 2.091098 1.073289 8 H 2.766549 3.472312 2.446295 2.092392 1.074579 9 C 3.609035 4.499707 3.982931 3.756157 4.373832 10 H 4.478661 5.439862 4.689173 4.525642 4.907448 11 H 3.931562 4.674017 4.541271 3.943822 4.720465 12 C 2.537076 3.455675 2.762350 3.069966 3.756158 13 C 1.551180 2.156575 2.170142 2.537076 3.609035 14 H 2.825491 3.795405 2.617610 3.450126 3.852535 15 H 2.156575 2.425885 2.497789 3.455675 4.499707 16 H 2.170142 2.497789 3.060555 2.762350 3.982931 6 7 8 9 10 6 H 0.000000 7 H 2.415573 0.000000 8 H 3.042112 1.824466 0.000000 9 C 3.852534 4.907449 4.720465 0.000000 10 H 4.690226 5.350626 5.139413 1.073289 0.000000 11 H 3.741370 5.139414 5.265913 1.074579 1.824466 12 C 3.450125 4.525643 3.943822 1.315633 2.091097 13 C 2.825490 4.478661 3.931561 2.506212 3.486480 14 H 4.082150 4.690228 3.741370 2.072334 2.415572 15 H 3.795404 5.439863 4.674017 3.174046 4.081826 16 H 2.617609 4.689174 4.541270 2.634294 3.705297 11 12 13 14 15 11 H 0.000000 12 C 2.092393 0.000000 13 C 2.766549 1.508230 0.000000 14 H 3.042112 1.076846 2.196134 0.000000 15 H 3.472313 2.130535 1.086920 2.554468 0.000000 16 H 2.446296 2.137957 1.084928 3.073308 1.751089 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 -0.760454 1.075848 -0.152478 2 1 0 -1.188829 1.994181 0.240657 3 1 0 -0.915415 1.077856 -1.226281 4 6 0 -1.462022 -0.106541 0.467615 5 6 0 -2.178363 -0.990301 -0.193229 6 1 0 -1.346541 -0.203086 1.533889 7 1 0 -2.658363 -1.813466 0.300684 8 1 0 -2.313213 -0.929516 -1.257578 9 6 0 2.178362 -0.990302 0.193229 10 1 0 2.658361 -1.813466 -0.300684 11 1 0 2.313213 -0.929517 1.257578 12 6 0 1.462022 -0.106541 -0.467615 13 6 0 0.760454 1.075848 0.152478 14 1 0 1.346541 -0.203086 -1.533889 15 1 0 1.188829 1.994181 -0.240656 16 1 0 0.915415 1.077855 1.226281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7205396 2.1949111 1.7876747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7761662477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.691665710 A.U. after 14 cycles Convg = 0.2028D-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 -0.000060311 0.000002746 -0.000020981 2 1 0.000012170 0.000012987 0.000004501 3 1 -0.000022211 -0.000009657 0.000002683 4 6 -0.000001490 0.000012883 -0.000021042 5 6 0.000034437 0.000018742 0.000010101 6 1 -0.000038941 -0.000031822 0.000006101 7 1 0.000004639 0.000005422 0.000000006 8 1 -0.000015714 -0.000011312 0.000003744 9 6 -0.000034362 0.000018723 -0.000010222 10 1 -0.000004815 0.000005220 0.000000025 11 1 0.000015748 -0.000011243 -0.000003557 12 6 0.000001483 0.000012943 0.000020926 13 6 0.000060393 0.000002893 0.000020986 14 1 0.000038961 -0.000031821 -0.000006103 15 1 -0.000012181 0.000012982 -0.000004490 16 1 0.000022195 -0.000009685 -0.000002679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060393 RMS 0.000020690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087515 RMS 0.000015179 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.45D-06 DEPred=-1.01D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 1.63D-02 DXNew= 5.0454D-01 4.8834D-02 Trust test= 1.44D+00 RLast= 1.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00167 0.00349 0.00657 0.01726 0.01881 Eigenvalues --- 0.03202 0.03205 0.03205 0.03331 0.04124 Eigenvalues --- 0.04332 0.05421 0.05539 0.09224 0.09267 Eigenvalues --- 0.12759 0.12805 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21859 0.21963 Eigenvalues --- 0.22000 0.23721 0.30453 0.31531 0.31628 Eigenvalues --- 0.35171 0.35273 0.35405 0.35412 0.36378 Eigenvalues --- 0.36384 0.36657 0.36663 0.36818 0.36822 Eigenvalues --- 0.63017 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.14097355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78054 -0.78054 Iteration 1 RMS(Cart)= 0.00784849 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05398 0.00001 0.00000 0.00008 0.00007 2.05406 R2 2.05022 0.00000 0.00000 0.00001 0.00001 2.05023 R3 2.85014 0.00000 0.00002 -0.00003 0.00000 2.85014 R4 2.93131 -0.00009 0.00014 -0.00060 -0.00045 2.93085 R5 2.48619 0.00001 0.00002 0.00003 0.00004 2.48623 R6 2.03494 0.00000 0.00000 -0.00002 -0.00002 2.03492 R7 2.02822 0.00000 0.00001 -0.00001 0.00000 2.02822 R8 2.03066 0.00000 0.00000 0.00002 0.00001 2.03067 R9 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R10 2.03066 0.00000 0.00000 0.00001 0.00002 2.03068 R11 2.48619 0.00001 0.00002 0.00003 0.00004 2.48623 R12 2.85014 0.00000 0.00002 -0.00002 0.00000 2.85014 R13 2.03494 0.00000 0.00000 -0.00002 -0.00002 2.03492 R14 2.05398 0.00001 0.00000 0.00008 0.00007 2.05406 R15 2.05022 0.00000 0.00000 0.00001 0.00001 2.05023 A1 1.87563 0.00000 -0.00011 0.00011 0.00000 1.87562 A2 1.90745 0.00001 -0.00020 0.00023 0.00003 1.90747 A3 1.89159 0.00000 -0.00039 0.00006 -0.00033 1.89126 A4 1.91977 0.00000 -0.00009 -0.00006 -0.00015 1.91962 A5 1.91200 0.00000 0.00011 -0.00017 -0.00006 1.91194 A6 1.95547 0.00000 0.00065 -0.00016 0.00048 1.95595 A7 2.18141 -0.00002 -0.00009 -0.00014 -0.00023 2.18118 A8 2.01253 0.00001 0.00005 0.00012 0.00018 2.01271 A9 2.08925 0.00000 0.00004 0.00001 0.00005 2.08930 A10 2.12651 0.00000 0.00002 -0.00002 0.00000 2.12651 A11 2.12686 0.00000 -0.00001 0.00002 0.00001 2.12687 A12 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 A13 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 A14 2.12651 0.00000 0.00002 -0.00002 0.00000 2.12651 A15 2.12686 0.00000 -0.00001 0.00001 0.00001 2.12687 A16 2.18141 -0.00002 -0.00009 -0.00014 -0.00023 2.18118 A17 2.08925 0.00000 0.00004 0.00001 0.00005 2.08930 A18 2.01253 0.00001 0.00005 0.00012 0.00018 2.01270 A19 1.95547 0.00000 0.00065 -0.00016 0.00049 1.95595 A20 1.89159 0.00000 -0.00039 0.00006 -0.00033 1.89126 A21 1.91200 0.00000 0.00011 -0.00017 -0.00006 1.91195 A22 1.90745 0.00001 -0.00020 0.00023 0.00003 1.90747 A23 1.91977 0.00000 -0.00009 -0.00006 -0.00015 1.91962 A24 1.87563 0.00000 -0.00011 0.00011 0.00000 1.87562 D1 2.03358 -0.00001 -0.00360 -0.00382 -0.00743 2.02616 D2 -1.10747 -0.00002 -0.00255 -0.00463 -0.00718 -1.11465 D3 -0.02166 -0.00002 -0.00329 -0.00406 -0.00735 -0.02902 D4 3.12047 -0.00003 -0.00224 -0.00486 -0.00710 3.11337 D5 -2.15279 -0.00001 -0.00382 -0.00369 -0.00751 -2.16030 D6 0.98934 -0.00002 -0.00276 -0.00449 -0.00726 0.98208 D7 -3.05156 -0.00001 -0.00192 -0.00340 -0.00532 -3.05688 D8 -0.94553 0.00000 -0.00203 -0.00317 -0.00520 -0.95073 D9 1.09607 0.00000 -0.00233 -0.00309 -0.00542 1.09065 D10 -1.00996 -0.00001 -0.00222 -0.00332 -0.00554 -1.01550 D11 1.09607 0.00000 -0.00233 -0.00309 -0.00542 1.09065 D12 3.13767 0.00000 -0.00263 -0.00301 -0.00564 3.13203 D13 1.12560 -0.00001 -0.00182 -0.00362 -0.00544 1.12016 D14 -3.05156 -0.00001 -0.00192 -0.00340 -0.00532 -3.05688 D15 -1.00996 -0.00001 -0.00222 -0.00332 -0.00554 -1.01550 D16 -3.13962 0.00000 0.00062 -0.00010 0.00052 -3.13910 D17 0.00481 0.00001 0.00035 0.00056 0.00091 0.00571 D18 0.00141 0.00001 -0.00047 0.00073 0.00026 0.00167 D19 -3.13735 0.00002 -0.00075 0.00139 0.00064 -3.13670 D20 -3.13962 0.00000 0.00062 -0.00010 0.00052 -3.13910 D21 0.00141 0.00001 -0.00048 0.00073 0.00026 0.00167 D22 0.00481 0.00001 0.00035 0.00055 0.00091 0.00571 D23 -3.13735 0.00002 -0.00075 0.00139 0.00064 -3.13670 D24 -2.15279 -0.00001 -0.00382 -0.00369 -0.00751 -2.16030 D25 2.03358 -0.00001 -0.00360 -0.00382 -0.00743 2.02616 D26 -0.02166 -0.00002 -0.00329 -0.00406 -0.00735 -0.02902 D27 0.98934 -0.00002 -0.00276 -0.00449 -0.00726 0.98208 D28 -1.10747 -0.00002 -0.00255 -0.00463 -0.00718 -1.11465 D29 3.12047 -0.00003 -0.00224 -0.00486 -0.00710 3.11337 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.022615 0.001800 NO RMS Displacement 0.007843 0.001200 NO Predicted change in Energy=-9.670655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733632 1.077289 0.251279 2 1 0 1.210547 1.994530 -0.084433 3 1 0 0.745742 1.082180 1.336134 4 6 0 1.510315 -0.106892 -0.267597 5 6 0 2.139365 -0.984273 0.484366 6 1 0 1.530772 -0.210454 -1.339245 7 1 0 2.680026 -1.808907 0.060561 8 1 0 2.137934 -0.916713 1.556824 9 6 0 -2.139367 -0.984271 -0.484365 10 1 0 -2.680028 -1.808901 -0.060560 11 1 0 -2.137936 -0.916711 -1.556825 12 6 0 -1.510315 -0.106890 0.267598 13 6 0 -0.733630 1.077290 -0.251278 14 1 0 -1.530773 -0.210451 1.339245 15 1 0 -1.210544 1.994532 0.084432 16 1 0 -0.745741 1.082181 -1.336133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086960 0.000000 3 H 1.084934 1.751124 0.000000 4 C 1.508228 2.130583 2.137853 0.000000 5 C 2.506084 3.171672 2.633994 1.315656 0.000000 6 H 2.196242 2.557157 3.073244 1.076834 2.072375 7 H 3.486395 4.080015 3.704987 2.091116 1.073287 8 H 2.766326 3.468301 2.445911 2.092422 1.074585 9 C 3.611831 4.500569 3.988519 3.759915 4.387025 10 H 4.481117 5.440885 4.695211 4.527546 4.919706 11 H 3.935883 4.674997 4.547568 3.953182 4.739866 12 C 2.537291 3.455862 2.765041 3.067676 3.759914 13 C 1.550942 2.156152 2.169894 2.537290 3.611830 14 H 2.823026 3.795212 2.617905 3.441058 3.847016 15 H 2.156152 2.426973 2.495235 3.455861 4.500569 16 H 2.169895 2.495235 3.060316 2.765040 3.988519 6 7 8 9 10 6 H 0.000000 7 H 2.415635 0.000000 8 H 3.042148 1.824466 0.000000 9 C 3.847016 4.919707 4.739865 0.000000 10 H 4.681977 5.361423 5.159912 1.073285 0.000000 11 H 3.742400 5.159913 5.289412 1.074587 1.824466 12 C 3.441058 4.527548 3.953181 1.315656 2.091114 13 C 2.823026 4.481119 3.935882 2.506084 3.486394 14 H 4.067846 4.681979 3.742400 2.072375 2.415633 15 H 3.795212 5.440887 4.674997 3.171673 4.080013 16 H 2.617905 4.695213 4.547567 2.633994 3.704985 11 12 13 14 15 11 H 0.000000 12 C 2.092423 0.000000 13 C 2.766327 1.508229 0.000000 14 H 3.042149 1.076834 2.196242 0.000000 15 H 3.468302 2.130583 1.086960 2.557157 0.000000 16 H 2.445911 2.137854 1.084934 3.073244 1.751124 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 -0.760778 1.074794 -0.150240 2 1 0 -1.188164 1.992035 0.246611 3 1 0 -0.918806 1.079685 -1.223592 4 6 0 -1.460549 -0.109386 0.468460 5 6 0 -2.185094 -0.986768 -0.191986 6 1 0 -1.336570 -0.212949 1.533108 7 1 0 -2.663789 -1.811401 0.300739 8 1 0 -2.328036 -0.919208 -1.254876 9 6 0 2.185095 -0.986768 0.191985 10 1 0 2.663788 -1.811399 -0.300739 11 1 0 2.328036 -0.919208 1.254878 12 6 0 1.460550 -0.109387 -0.468460 13 6 0 0.760778 1.074794 0.150240 14 1 0 1.336571 -0.212948 -1.533108 15 1 0 1.188163 1.992035 -0.246611 16 1 0 0.918806 1.079685 1.223592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7398522 2.1879627 1.7844891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7405015241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.691666825 A.U. after 9 cycles Convg = 0.6445D-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 -0.000043313 0.000035018 0.000007527 2 1 0.000023663 -0.000002239 0.000025173 3 1 -0.000000199 -0.000006520 0.000005266 4 6 -0.000010584 -0.000012574 -0.000021155 5 6 -0.000009586 -0.000011135 -0.000005391 6 1 -0.000011684 -0.000011387 0.000005306 7 1 0.000006484 0.000006977 -0.000000686 8 1 0.000004158 0.000001856 0.000002262 9 6 0.000010291 -0.000010005 0.000003410 10 1 -0.000007373 0.000005656 0.000001288 11 1 -0.000004134 0.000001786 -0.000000992 12 6 0.000010938 -0.000011959 0.000021162 13 6 0.000043004 0.000034778 -0.000007514 14 1 0.000011688 -0.000011463 -0.000005245 15 1 -0.000023624 -0.000002272 -0.000025141 16 1 0.000000271 -0.000006518 -0.000005269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043313 RMS 0.000015489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084754 RMS 0.000019511 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.12D-06 DEPred=-9.67D-07 R= 1.15D+00 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D-01 9.0489D-02 Trust test= 1.15D+00 RLast= 3.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00290 0.00657 0.01726 0.01882 Eigenvalues --- 0.03202 0.03205 0.03205 0.03373 0.04121 Eigenvalues --- 0.04345 0.05421 0.05557 0.09228 0.09346 Eigenvalues --- 0.12762 0.12872 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21964 0.21987 Eigenvalues --- 0.22000 0.25672 0.31530 0.31564 0.31852 Eigenvalues --- 0.35171 0.35282 0.35405 0.35426 0.36378 Eigenvalues --- 0.36390 0.36657 0.36666 0.36818 0.36825 Eigenvalues --- 0.63019 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.62073337D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20485 -0.25830 0.05345 Iteration 1 RMS(Cart)= 0.00199760 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 0.00000 0.00002 -0.00001 0.00001 2.05406 R2 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 R3 2.85014 0.00002 0.00000 0.00007 0.00007 2.85021 R4 2.93085 -0.00003 -0.00010 -0.00004 -0.00014 2.93072 R5 2.48623 0.00000 0.00001 0.00000 0.00001 2.48624 R6 2.03492 0.00000 0.00000 -0.00001 -0.00002 2.03491 R7 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00001 2.03068 R11 2.48623 0.00000 0.00001 0.00000 0.00001 2.48624 R12 2.85014 0.00002 0.00000 0.00007 0.00007 2.85021 R13 2.03492 0.00000 0.00000 -0.00001 -0.00002 2.03491 R14 2.05406 0.00000 0.00002 -0.00001 0.00001 2.05406 R15 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 A1 1.87562 -0.00002 0.00001 -0.00008 -0.00007 1.87555 A2 1.90747 0.00001 0.00002 -0.00001 0.00001 1.90749 A3 1.89126 0.00005 -0.00004 0.00031 0.00027 1.89153 A4 1.91962 0.00002 -0.00002 -0.00003 -0.00005 1.91957 A5 1.91194 0.00002 -0.00002 0.00010 0.00009 1.91203 A6 1.95595 -0.00008 0.00006 -0.00029 -0.00023 1.95572 A7 2.18118 0.00001 -0.00004 0.00004 0.00000 2.18118 A8 2.01271 0.00000 0.00003 0.00000 0.00004 2.01274 A9 2.08930 -0.00001 0.00001 -0.00004 -0.00003 2.08926 A10 2.12651 0.00000 0.00000 -0.00001 -0.00001 2.12649 A11 2.12687 0.00000 0.00000 0.00001 0.00001 2.12688 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12651 0.00000 0.00000 -0.00001 -0.00001 2.12650 A15 2.12687 0.00000 0.00000 0.00001 0.00001 2.12688 A16 2.18118 0.00001 -0.00004 0.00004 0.00000 2.18118 A17 2.08930 -0.00001 0.00001 -0.00004 -0.00003 2.08927 A18 2.01270 0.00000 0.00003 0.00000 0.00004 2.01274 A19 1.95595 -0.00008 0.00006 -0.00029 -0.00023 1.95572 A20 1.89126 0.00005 -0.00004 0.00031 0.00027 1.89153 A21 1.91195 0.00002 -0.00002 0.00010 0.00008 1.91203 A22 1.90747 0.00001 0.00002 -0.00001 0.00001 1.90749 A23 1.91962 0.00002 -0.00002 -0.00003 -0.00005 1.91957 A24 1.87562 -0.00002 0.00001 -0.00008 -0.00007 1.87555 D1 2.02616 -0.00001 -0.00127 -0.00157 -0.00285 2.02331 D2 -1.11465 -0.00001 -0.00130 -0.00140 -0.00270 -1.11734 D3 -0.02902 -0.00001 -0.00128 -0.00146 -0.00274 -0.03175 D4 3.11337 -0.00001 -0.00130 -0.00129 -0.00259 3.11078 D5 -2.16030 0.00000 -0.00128 -0.00137 -0.00265 -2.16295 D6 0.98208 0.00000 -0.00130 -0.00121 -0.00250 0.97958 D7 -3.05688 -0.00001 -0.00096 0.00094 -0.00002 -3.05690 D8 -0.95073 -0.00001 -0.00093 0.00096 0.00003 -0.95070 D9 1.09065 0.00001 -0.00095 0.00110 0.00015 1.09079 D10 -1.01550 0.00001 -0.00098 0.00108 0.00010 -1.01541 D11 1.09065 0.00001 -0.00095 0.00110 0.00014 1.09079 D12 3.13203 0.00002 -0.00098 0.00123 0.00026 3.13228 D13 1.12016 0.00000 -0.00099 0.00092 -0.00007 1.12009 D14 -3.05688 -0.00001 -0.00096 0.00094 -0.00002 -3.05690 D15 -1.01550 0.00001 -0.00098 0.00108 0.00010 -1.01541 D16 -3.13910 0.00001 0.00006 0.00036 0.00043 -3.13867 D17 0.00571 -0.00001 0.00016 -0.00021 -0.00005 0.00566 D18 0.00167 0.00001 0.00009 0.00019 0.00027 0.00194 D19 -3.13670 0.00000 0.00018 -0.00039 -0.00020 -3.13691 D20 -3.13910 0.00001 0.00006 0.00036 0.00043 -3.13867 D21 0.00167 0.00001 0.00009 0.00019 0.00028 0.00194 D22 0.00571 -0.00001 0.00016 -0.00021 -0.00005 0.00566 D23 -3.13670 0.00000 0.00018 -0.00038 -0.00020 -3.13691 D24 -2.16030 0.00000 -0.00128 -0.00137 -0.00265 -2.16295 D25 2.02616 -0.00001 -0.00127 -0.00157 -0.00285 2.02331 D26 -0.02902 -0.00001 -0.00128 -0.00146 -0.00274 -0.03175 D27 0.98208 0.00000 -0.00130 -0.00121 -0.00250 0.97958 D28 -1.11465 -0.00001 -0.00130 -0.00140 -0.00270 -1.11734 D29 3.11337 -0.00001 -0.00130 -0.00129 -0.00259 3.11078 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006749 0.001800 NO RMS Displacement 0.001997 0.001200 NO Predicted change in Energy=-1.441224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733475 1.076858 0.251622 2 1 0 1.210798 1.994029 -0.083716 3 1 0 0.745151 1.081617 1.336492 4 6 0 1.510128 -0.107489 -0.267023 5 6 0 2.141098 -0.983419 0.485032 6 1 0 1.528956 -0.212416 -1.338559 7 1 0 2.681938 -1.808009 0.061375 8 1 0 2.141506 -0.914412 1.557403 9 6 0 -2.141100 -0.983416 -0.485031 10 1 0 -2.681940 -1.808005 -0.061375 11 1 0 -2.141507 -0.914409 -1.557403 12 6 0 -1.510128 -0.107486 0.267024 13 6 0 -0.733474 1.076859 -0.251622 14 1 0 -1.528956 -0.212413 1.338560 15 1 0 -1.210796 1.994031 0.083716 16 1 0 -0.745150 1.081617 -1.336492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086964 0.000000 3 H 1.084943 1.751090 0.000000 4 C 1.508264 2.130628 2.137855 0.000000 5 C 2.506118 3.170825 2.634013 1.315661 0.000000 6 H 2.196291 2.558174 3.073234 1.076826 2.072353 7 H 3.486425 4.079313 3.704997 2.091113 1.073285 8 H 2.766364 3.466773 2.445964 2.092437 1.074589 9 C 3.612557 4.501272 3.989079 3.761149 4.390699 10 H 4.481681 5.441449 4.695626 4.528519 4.923433 11 H 3.937415 4.676400 4.548796 3.956088 4.745209 12 C 2.537058 3.455839 2.764781 3.067108 3.761149 13 C 1.550868 2.156290 2.169899 2.537058 3.612557 14 H 2.821746 3.794405 2.616502 3.438741 3.846071 15 H 2.156290 2.427375 2.495531 3.455839 4.501272 16 H 2.169899 2.495531 3.060367 2.764781 3.989079 6 7 8 9 10 6 H 0.000000 7 H 2.415595 0.000000 8 H 3.042139 1.824467 0.000000 9 C 3.846071 4.923434 4.745209 0.000000 10 H 4.680678 5.365282 5.165712 1.073284 0.000000 11 H 3.743392 5.165712 5.295867 1.074590 1.824467 12 C 3.438741 4.528519 3.956089 1.315661 2.091113 13 C 2.821746 4.481681 3.937415 2.506118 3.486425 14 H 4.064209 4.680679 3.743392 2.072353 2.415596 15 H 3.794405 5.441450 4.676400 3.170825 4.079313 16 H 2.616502 4.695626 4.548796 2.634013 3.704996 11 12 13 14 15 11 H 0.000000 12 C 2.092438 0.000000 13 C 2.766364 1.508264 0.000000 14 H 3.042140 1.076826 2.196291 0.000000 15 H 3.466773 2.130628 1.086964 2.558174 0.000000 16 H 2.445963 2.137855 1.084944 3.073234 1.751090 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 -0.760737 1.074401 -0.150256 2 1 0 -1.188397 1.991572 0.246475 3 1 0 -0.918825 1.079159 -1.223610 4 6 0 -1.460229 -0.109946 0.468529 5 6 0 -2.186988 -0.985876 -0.191419 6 1 0 -1.334167 -0.214873 1.532791 7 1 0 -2.665656 -1.810465 0.301400 8 1 0 -2.332223 -0.916869 -1.253910 9 6 0 2.186988 -0.985876 0.191419 10 1 0 2.665656 -1.810465 -0.301400 11 1 0 2.332223 -0.916869 1.253910 12 6 0 1.460229 -0.109946 -0.468529 13 6 0 0.760737 1.074401 0.150256 14 1 0 1.334167 -0.214872 -1.532791 15 1 0 1.188397 1.991572 -0.246475 16 1 0 0.918825 1.079159 1.223610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456726 2.1859492 1.7835875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7311387255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.691666995 A.U. after 9 cycles Convg = 0.1640D-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 -0.000025975 0.000024346 -0.000009757 2 1 0.000010954 -0.000003640 0.000008465 3 1 -0.000004691 -0.000002624 -0.000000836 4 6 0.000006826 -0.000014161 -0.000001147 5 6 0.000014270 0.000009246 -0.000004714 6 1 -0.000010208 -0.000003750 0.000000390 7 1 -0.000005447 -0.000002976 -0.000000345 8 1 -0.000007903 -0.000006429 0.000000967 9 6 -0.000014037 0.000009543 0.000004147 10 1 0.000005212 -0.000003292 0.000000517 11 1 0.000007876 -0.000006466 -0.000000638 12 6 -0.000006695 -0.000013992 0.000001192 13 6 0.000025833 0.000024208 0.000009776 14 1 0.000010189 -0.000003775 -0.000000395 15 1 -0.000010923 -0.000003622 -0.000008466 16 1 0.000004719 -0.000002617 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025975 RMS 0.000010010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037928 RMS 0.000010124 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 1 2 3 4 DE= -1.69D-07 DEPred=-1.44D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.32D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00150 0.00286 0.00657 0.01725 0.01898 Eigenvalues --- 0.03205 0.03205 0.03265 0.03648 0.04123 Eigenvalues --- 0.04364 0.05420 0.05545 0.09223 0.09227 Eigenvalues --- 0.12761 0.12832 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16037 0.21963 0.21972 Eigenvalues --- 0.22000 0.23734 0.29406 0.31531 0.31649 Eigenvalues --- 0.35171 0.35252 0.35405 0.35419 0.36378 Eigenvalues --- 0.36381 0.36657 0.36661 0.36818 0.36821 Eigenvalues --- 0.63025 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.63089051D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14915 -0.04412 -0.32026 0.21522 Iteration 1 RMS(Cart)= 0.00032313 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 0.00000 0.00001 -0.00002 -0.00001 2.05406 R2 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 R3 2.85021 0.00001 0.00000 0.00006 0.00007 2.85027 R4 2.93072 -0.00002 -0.00011 0.00004 -0.00006 2.93065 R5 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R6 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R12 2.85021 0.00001 0.00000 0.00006 0.00007 2.85027 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.05406 0.00000 0.00001 -0.00002 -0.00001 2.05406 R15 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 A1 1.87555 -0.00001 0.00002 -0.00003 -0.00001 1.87554 A2 1.90749 0.00001 0.00006 -0.00004 0.00002 1.90751 A3 1.89153 0.00002 0.00011 0.00012 0.00024 1.89177 A4 1.91957 0.00001 0.00000 -0.00003 -0.00003 1.91955 A5 1.91203 0.00000 -0.00002 0.00000 -0.00002 1.91201 A6 1.95572 -0.00004 -0.00016 -0.00002 -0.00018 1.95554 A7 2.18118 0.00001 0.00000 0.00005 0.00005 2.18123 A8 2.01274 -0.00001 0.00001 -0.00005 -0.00004 2.01270 A9 2.08926 0.00000 -0.00001 0.00000 -0.00001 2.08925 A10 2.12649 0.00000 -0.00001 0.00000 -0.00001 2.12648 A11 2.12688 0.00000 0.00001 0.00001 0.00001 2.12689 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12650 0.00000 -0.00001 -0.00001 -0.00001 2.12648 A15 2.12688 0.00000 0.00000 0.00001 0.00001 2.12689 A16 2.18118 0.00001 0.00000 0.00005 0.00005 2.18123 A17 2.08927 0.00000 -0.00001 0.00000 -0.00001 2.08925 A18 2.01274 -0.00001 0.00001 -0.00005 -0.00004 2.01270 A19 1.95572 -0.00004 -0.00016 -0.00002 -0.00018 1.95554 A20 1.89153 0.00002 0.00011 0.00012 0.00024 1.89177 A21 1.91203 0.00000 -0.00002 0.00000 -0.00002 1.91201 A22 1.90749 0.00001 0.00006 -0.00004 0.00002 1.90751 A23 1.91957 0.00001 0.00000 -0.00003 -0.00003 1.91955 A24 1.87555 -0.00001 0.00002 -0.00003 -0.00001 1.87554 D1 2.02331 0.00000 -0.00021 -0.00022 -0.00043 2.02288 D2 -1.11734 -0.00001 -0.00045 -0.00018 -0.00063 -1.11797 D3 -0.03175 0.00000 -0.00027 -0.00014 -0.00041 -0.03217 D4 3.11078 -0.00001 -0.00051 -0.00010 -0.00061 3.11017 D5 -2.16295 0.00001 -0.00013 -0.00011 -0.00024 -2.16319 D6 0.97958 0.00000 -0.00037 -0.00006 -0.00044 0.97914 D7 -3.05690 -0.00001 -0.00003 -0.00005 -0.00009 -3.05698 D8 -0.95070 -0.00001 0.00002 -0.00003 -0.00002 -0.95071 D9 1.09079 0.00000 0.00009 -0.00001 0.00009 1.09088 D10 -1.01541 0.00000 0.00004 -0.00003 0.00002 -1.01539 D11 1.09079 0.00000 0.00009 -0.00001 0.00009 1.09088 D12 3.13228 0.00001 0.00017 0.00002 0.00019 3.13248 D13 1.12009 0.00000 -0.00008 -0.00007 -0.00015 1.11993 D14 -3.05690 -0.00001 -0.00003 -0.00005 -0.00009 -3.05698 D15 -1.01541 0.00000 0.00004 -0.00003 0.00002 -1.01539 D16 -3.13867 -0.00001 -0.00005 -0.00020 -0.00025 -3.13892 D17 0.00566 0.00001 -0.00001 0.00011 0.00010 0.00577 D18 0.00194 0.00000 0.00020 -0.00024 -0.00005 0.00190 D19 -3.13691 0.00001 0.00024 0.00007 0.00031 -3.13660 D20 -3.13867 -0.00001 -0.00005 -0.00020 -0.00025 -3.13892 D21 0.00194 0.00000 0.00020 -0.00024 -0.00005 0.00190 D22 0.00566 0.00001 -0.00001 0.00011 0.00010 0.00577 D23 -3.13691 0.00001 0.00024 0.00006 0.00031 -3.13660 D24 -2.16295 0.00001 -0.00013 -0.00011 -0.00024 -2.16319 D25 2.02331 0.00000 -0.00021 -0.00022 -0.00043 2.02288 D26 -0.03175 0.00000 -0.00027 -0.00014 -0.00041 -0.03217 D27 0.97958 0.00000 -0.00037 -0.00006 -0.00044 0.97914 D28 -1.11734 -0.00001 -0.00045 -0.00018 -0.00063 -1.11797 D29 3.11078 -0.00001 -0.00051 -0.00010 -0.00061 3.11017 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-2.615873D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5509 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4613 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.291 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.3767 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9834 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.5512 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.0543 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9724 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.3216 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7061 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8392 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.8613 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8392 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8613 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9724 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7061 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3215 -DE/DX = 0.0 ! ! A19 A(1,13,12) 112.0543 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.3767 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.5513 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.291 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9834 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4613 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.9271 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0191 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8194 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.2344 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -123.9279 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 56.1259 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -175.1473 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -54.4709 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 62.4979 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -58.1785 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 62.4979 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 179.4667 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 64.1764 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -175.1473 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -58.1785 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.8327 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.3245 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.1113 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.7315 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8327 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1113 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3245 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7315 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -123.9279 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9271 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8194 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) 56.1259 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0191 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.2344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733475 1.076858 0.251622 2 1 0 1.210798 1.994029 -0.083716 3 1 0 0.745151 1.081617 1.336492 4 6 0 1.510128 -0.107489 -0.267023 5 6 0 2.141098 -0.983419 0.485032 6 1 0 1.528956 -0.212416 -1.338559 7 1 0 2.681938 -1.808009 0.061375 8 1 0 2.141506 -0.914412 1.557403 9 6 0 -2.141100 -0.983416 -0.485031 10 1 0 -2.681940 -1.808005 -0.061375 11 1 0 -2.141507 -0.914409 -1.557403 12 6 0 -1.510128 -0.107486 0.267024 13 6 0 -0.733474 1.076859 -0.251622 14 1 0 -1.528956 -0.212413 1.338560 15 1 0 -1.210796 1.994031 0.083716 16 1 0 -0.745150 1.081617 -1.336492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086964 0.000000 3 H 1.084943 1.751090 0.000000 4 C 1.508264 2.130628 2.137855 0.000000 5 C 2.506118 3.170825 2.634013 1.315661 0.000000 6 H 2.196291 2.558174 3.073234 1.076826 2.072353 7 H 3.486425 4.079313 3.704997 2.091113 1.073285 8 H 2.766364 3.466773 2.445964 2.092437 1.074589 9 C 3.612557 4.501272 3.989079 3.761149 4.390699 10 H 4.481681 5.441449 4.695626 4.528519 4.923433 11 H 3.937415 4.676400 4.548796 3.956088 4.745209 12 C 2.537058 3.455839 2.764781 3.067108 3.761149 13 C 1.550868 2.156290 2.169899 2.537058 3.612557 14 H 2.821746 3.794405 2.616502 3.438741 3.846071 15 H 2.156290 2.427375 2.495531 3.455839 4.501272 16 H 2.169899 2.495531 3.060367 2.764781 3.989079 6 7 8 9 10 6 H 0.000000 7 H 2.415595 0.000000 8 H 3.042139 1.824467 0.000000 9 C 3.846071 4.923434 4.745209 0.000000 10 H 4.680678 5.365282 5.165712 1.073284 0.000000 11 H 3.743392 5.165712 5.295867 1.074590 1.824467 12 C 3.438741 4.528519 3.956089 1.315661 2.091113 13 C 2.821746 4.481681 3.937415 2.506118 3.486425 14 H 4.064209 4.680679 3.743392 2.072353 2.415596 15 H 3.794405 5.441450 4.676400 3.170825 4.079313 16 H 2.616502 4.695626 4.548796 2.634013 3.704996 11 12 13 14 15 11 H 0.000000 12 C 2.092438 0.000000 13 C 2.766364 1.508264 0.000000 14 H 3.042140 1.076826 2.196291 0.000000 15 H 3.466773 2.130628 1.086964 2.558174 0.000000 16 H 2.445963 2.137855 1.084944 3.073234 1.751090 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 -0.760737 1.074401 -0.150256 2 1 0 -1.188397 1.991572 0.246475 3 1 0 -0.918825 1.079159 -1.223610 4 6 0 -1.460229 -0.109946 0.468529 5 6 0 -2.186988 -0.985876 -0.191419 6 1 0 -1.334167 -0.214873 1.532791 7 1 0 -2.665656 -1.810465 0.301400 8 1 0 -2.332223 -0.916869 -1.253910 9 6 0 2.186988 -0.985876 0.191419 10 1 0 2.665656 -1.810465 -0.301400 11 1 0 2.332223 -0.916869 1.253910 12 6 0 1.460229 -0.109946 -0.468529 13 6 0 0.760737 1.074401 0.150256 14 1 0 1.334167 -0.214872 -1.532791 15 1 0 1.188397 1.991572 -0.246475 16 1 0 0.918825 1.079159 1.223610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456726 2.1859492 1.7835875 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04820 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64667 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59895 -0.55353 -0.52382 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36012 -0.35779 Alpha virt. eigenvalues -- 0.19005 0.19673 0.28446 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35711 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44018 0.50066 0.52807 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84679 0.90496 0.93236 Alpha virt. eigenvalues -- 0.94763 0.94783 1.01701 1.02383 1.05189 Alpha virt. eigenvalues -- 1.08795 1.09193 1.12179 1.12277 1.14995 Alpha virt. eigenvalues -- 1.19764 1.23000 1.27927 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40325 1.40429 1.44117 Alpha virt. eigenvalues -- 1.46234 1.48713 1.62139 1.62824 1.65833 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97847 2.18672 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458615 0.387693 0.391229 0.267072 -0.078364 -0.041256 2 H 0.387693 0.503859 -0.023223 -0.048825 0.000534 -0.000155 3 H 0.391229 -0.023223 0.500998 -0.050530 0.001954 0.002267 4 C 0.267072 -0.048825 -0.050530 5.266734 0.549001 0.398153 5 C -0.078364 0.000534 0.001954 0.549001 5.187664 -0.040202 6 H -0.041256 -0.000155 0.002267 0.398153 -0.040202 0.461011 7 H 0.002631 -0.000064 0.000056 -0.051143 0.396372 -0.002165 8 H -0.001964 0.000080 0.002359 -0.055071 0.399980 0.002328 9 C 0.000847 -0.000049 0.000080 0.000696 -0.000064 0.000059 10 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000001 11 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000028 12 C -0.090252 0.003923 -0.001255 0.001769 0.000696 0.000185 13 C 0.248409 -0.045046 -0.041192 -0.090252 0.000847 -0.000402 14 H -0.000402 -0.000024 0.001943 0.000185 0.000059 0.000019 15 H -0.045046 -0.001409 -0.001295 0.003923 -0.000049 -0.000024 16 H -0.041192 -0.001295 0.002907 -0.001255 0.000080 0.001943 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.000847 -0.000071 0.000001 -0.090252 2 H -0.000064 0.000080 -0.000049 0.000001 0.000000 0.003923 3 H 0.000056 0.002359 0.000080 0.000001 0.000004 -0.001255 4 C -0.051143 -0.055071 0.000696 0.000006 0.000027 0.001769 5 C 0.396372 0.399980 -0.000064 0.000004 0.000000 0.000696 6 H -0.002165 0.002328 0.000059 0.000001 0.000028 0.000185 7 H 0.467186 -0.021818 0.000004 0.000000 0.000000 0.000006 8 H -0.021818 0.472001 0.000000 0.000000 0.000000 0.000027 9 C 0.000004 0.000000 5.187664 0.396372 0.399980 0.549001 10 H 0.000000 0.000000 0.396372 0.467186 -0.021818 -0.051143 11 H 0.000000 0.000000 0.399980 -0.021818 0.472001 -0.055071 12 C 0.000006 0.000027 0.549001 -0.051143 -0.055071 5.266734 13 C -0.000071 0.000001 -0.078363 0.002631 -0.001964 0.267072 14 H 0.000001 0.000028 -0.040202 -0.002165 0.002328 0.398153 15 H 0.000001 0.000000 0.000534 -0.000064 0.000080 -0.048825 16 H 0.000001 0.000004 0.001954 0.000056 0.002359 -0.050530 13 14 15 16 1 C 0.248409 -0.000402 -0.045046 -0.041192 2 H -0.045046 -0.000024 -0.001409 -0.001295 3 H -0.041192 0.001943 -0.001295 0.002907 4 C -0.090252 0.000185 0.003923 -0.001255 5 C 0.000847 0.000059 -0.000049 0.000080 6 H -0.000402 0.000019 -0.000024 0.001943 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000001 0.000028 0.000000 0.000004 9 C -0.078363 -0.040202 0.000534 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002359 12 C 0.267072 0.398153 -0.048825 -0.050530 13 C 5.458615 -0.041256 0.387693 0.391229 14 H -0.041256 0.461011 -0.000155 0.002267 15 H 0.387693 -0.000155 0.503859 -0.023223 16 H 0.391229 0.002267 -0.023223 0.500998 Mulliken atomic charges: 1 1 C -0.457951 2 H 0.224001 3 H 0.213696 4 C -0.190488 5 C -0.418514 6 H 0.218208 7 H 0.209004 8 H 0.202045 9 C -0.418514 10 H 0.209004 11 H 0.202044 12 C -0.190488 13 C -0.457951 14 H 0.218208 15 H 0.224001 16 H 0.213696 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020254 4 C 0.027720 5 C -0.007466 9 C -0.007466 12 C 0.027720 13 C -0.020254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7318 YY= -38.3926 ZZ= -36.3671 XY= 0.0000 XZ= 0.6179 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9013 YY= 0.4380 ZZ= 2.4634 XY= 0.0000 XZ= 0.6179 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2428 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2238 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8662 YYZ= 0.0000 XYZ= 0.3097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3375 YYYY= -250.2583 ZZZZ= -92.9484 XXXY= 0.0000 XXXZ= 8.4382 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2451 ZZZY= 0.0000 XXYY= -136.6912 XXZZ= -121.0499 YYZZ= -59.6634 XXYZ= 0.0000 YYXZ= -3.8711 ZZXY= 0.0000 N-N= 2.187311387255D+02 E-N=-9.757133130174D+02 KE= 2.312792907770D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|12-Feb-2014|0||# opt rhf/3- 21g geom=connectivity||Title Card Required||0,1|C,0.733474909,1.076858 3424,0.2516221747|H,1.2107982326,1.994029051,-0.0837161465|H,0.7451512 082,1.0816167926,1.3364924003|C,1.5101277869,-0.1074885166,-0.26702315 27|C,2.1410979107,-0.983419164,0.4850319796|H,1.5289559078,-0.21241571 74,-1.338559046|H,2.6819377265,-1.8080087949,0.0613754894|H,2.14150573 03,-0.9144118244,1.5574031274|C,-2.14109954,-0.9834163945,-0.485030977 9|H,-2.6819400109,-1.8080049423,-0.0613746984|H,-2.1415068031,-0.91440 92048,-1.5574025957|C,-1.5101282674,-0.1074863639,0.26702378|C,-0.7334 735257,1.0768593996,-0.2516220068|H,-1.5289563927,-0.2124128913,1.3385 59748|H,-1.2107957398,1.994030732,0.0837161646|H,-0.7451501325,1.08161 74965,-1.33649224||Version=IA32W-G09RevB.01|State=1-A|HF=-231.691667|R MSD=1.640e-009|RMSF=1.001e-005|Dipole=0.0000002,0.1498236,0.0000001|Qu adrupole=-2.2072593,0.3256065,1.8816528,0.0000021,-0.0911266,0.0000005 |PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 22:40:19 2014.