Entering Link 1 = C:\G09W\l1.exe PID= 1060. 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 09-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\ga uche2_sp4109.chk -------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69034 2.52513 -1.09371 H -2.67991 2.94382 -1.32095 H -1.32657 1.79052 -1.8246 C -0.97599 2.88579 0. C -0.45165 2.88585 1.41254 H -1.46868 3.85952 -0.23797 C 1.06224 2.88567 1.44534 H -0.83604 3.78831 1.95753 H -0.81906 1.97039 1.94747 H 1.42288 3.788 2.00649 H 1.42261 1.98331 2.00662 C 1.66018 2.88547 0.02616 C 2.0457 3.28793 -1.17694 H 2.08378 1.92301 -0.2907 H 2.54761 2.62311 -1.89268 H 1.88898 4.31308 -1.53844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.5067 estimate D2E/DX2 ! ! R5 R(4,6) 1.1169 estimate D2E/DX2 ! ! R6 R(5,7) 1.5142 estimate D2E/DX2 ! ! R7 R(5,8) 1.1221 estimate D2E/DX2 ! ! R8 R(5,9) 1.1221 estimate D2E/DX2 ! ! R9 R(7,10) 1.1221 estimate D2E/DX2 ! ! R10 R(7,11) 1.1221 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 160.06 estimate D2E/DX2 ! ! A5 A(1,4,6) 80.0691 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.684 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.6065 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.6417 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4465 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.3929 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4766 estimate D2E/DX2 ! ! A12 A(8,5,9) 108.2056 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.3931 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.3904 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.6054 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.0555 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.6438 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.643 estimate D2E/DX2 ! ! A19 A(7,12,13) 161.63 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 83.8039 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 89.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -34.7812 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -90.1125 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 145.2174 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 128.71 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -109.9203 estimate D2E/DX2 ! ! D7 D(1,4,5,9) 8.6223 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -111.2794 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 10.0903 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 128.6328 estimate D2E/DX2 ! ! D11 D(4,5,7,10) 121.516 estimate D2E/DX2 ! ! D12 D(4,5,7,11) -121.5131 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 0.0 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 0.0021 estimate D2E/DX2 ! ! D15 D(8,5,7,11) 116.973 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -121.5139 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -117.8276 estimate D2E/DX2 ! ! D18 D(9,5,7,11) -0.8567 estimate D2E/DX2 ! ! D19 D(9,5,7,12) 120.6564 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 74.47 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -105.5287 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -46.9007 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 133.1006 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -164.1633 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 15.8379 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690338 2.525131 -1.093710 2 1 0 -2.679908 2.943824 -1.320948 3 1 0 -1.326569 1.790523 -1.824603 4 6 0 -0.975990 2.885787 0.000000 5 6 0 -0.451649 2.885852 1.412539 6 1 0 -1.468684 3.859515 -0.237971 7 6 0 1.062245 2.885674 1.445343 8 1 0 -0.836042 3.788314 1.957528 9 1 0 -0.819060 1.970385 1.947467 10 1 0 1.422875 3.788004 2.006495 11 1 0 1.422611 1.983311 2.006622 12 6 0 1.660176 2.885474 0.026160 13 6 0 2.045696 3.287929 -1.176943 14 1 0 2.083776 1.923006 -0.290698 15 1 0 2.547612 2.623106 -1.892680 16 1 0 1.888982 4.313082 -1.538445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 C 2.818821 3.527102 3.527651 1.506718 0.000000 6 H 1.600625 1.865045 2.611193 1.116926 2.169462 7 C 3.762113 4.653972 4.195037 2.498683 1.514250 8 H 3.411086 3.855051 4.305381 2.160106 1.122144 9 H 3.211795 3.884955 3.810305 2.157595 1.122149 10 H 4.571456 5.349518 5.121200 3.254930 2.163447 11 H 4.426746 5.368982 4.719475 3.254886 2.163416 12 C 3.551042 4.544715 3.680338 2.636295 2.526233 13 C 3.814019 4.740303 3.746180 3.267644 3.619920 14 H 3.905294 4.979575 3.741774 3.220810 3.202573 15 H 4.313719 5.268463 3.963220 4.008368 4.470915 16 H 4.025679 4.774613 4.096946 3.551344 4.027884 6 7 8 9 10 6 H 0.000000 7 C 3.191789 0.000000 8 H 2.285941 2.163466 0.000000 9 H 2.960906 2.151555 1.818036 0.000000 10 H 3.661128 1.122117 2.259447 2.886779 0.000000 11 H 4.113141 1.122122 2.891705 2.242488 1.804693 12 C 3.287596 1.540000 3.282743 3.267325 2.189200 13 C 3.682289 2.829376 4.287156 4.438996 3.282112 14 H 4.046335 2.232508 4.130282 3.665799 3.031848 15 H 4.516349 3.663012 5.256513 5.148520 4.222036 16 H 3.629171 3.409395 4.463515 4.997329 3.613801 11 12 13 14 15 11 H 0.000000 12 C 2.189193 0.000000 13 C 3.496477 1.325916 0.000000 14 H 2.391329 1.098263 1.627850 0.000000 15 H 4.108470 2.130336 1.098267 1.808765 0.000000 16 H 4.267650 2.130353 1.098263 2.703198 1.848052 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 2.030369 -1.101569 -0.195737 2 1 0 2.986487 -1.290361 0.310607 3 1 0 1.768002 -1.839395 -0.965775 4 6 0 1.238451 -0.043833 0.105308 5 6 0 0.654521 1.344604 0.067003 6 1 0 1.649907 -0.270956 1.118543 7 6 0 -0.852961 1.311859 -0.072196 8 1 0 0.930231 1.895757 1.004778 9 1 0 1.080281 1.904970 -0.807031 10 1 0 -1.319115 1.846918 0.797033 11 1 0 -1.153570 1.866910 -0.999940 12 6 0 -1.385184 -0.131782 -0.137300 13 6 0 -1.752504 -1.354797 0.219579 14 1 0 -1.704464 -0.456068 -1.136840 15 1 0 -2.159363 -2.084228 -0.493572 16 1 0 -1.674550 -1.720434 1.252253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431578 2.7712768 1.8162115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8262327244 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) = -231.466116736 A.U. after 14 cycles Convg = 0.3358D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.20300 -11.19730 -11.18324 -11.17487 -11.17255 Alpha occ. eigenvalues -- -11.16989 -1.10135 -1.04811 -1.00743 -0.87757 Alpha occ. eigenvalues -- -0.75129 -0.71649 -0.64978 -0.64286 -0.60089 Alpha occ. eigenvalues -- -0.59367 -0.55600 -0.53142 -0.51545 -0.43207 Alpha occ. eigenvalues -- -0.39940 -0.36669 -0.29826 Alpha virt. eigenvalues -- 0.13886 0.19259 0.23735 0.25636 0.28187 Alpha virt. eigenvalues -- 0.30367 0.33649 0.35435 0.36081 0.37241 Alpha virt. eigenvalues -- 0.38602 0.40458 0.44858 0.48602 0.50073 Alpha virt. eigenvalues -- 0.59071 0.63795 0.87066 0.92602 0.95921 Alpha virt. eigenvalues -- 1.00176 1.01546 1.04247 1.05805 1.08527 Alpha virt. eigenvalues -- 1.09017 1.10452 1.12262 1.12903 1.15643 Alpha virt. eigenvalues -- 1.18079 1.22507 1.27291 1.28502 1.29834 Alpha virt. eigenvalues -- 1.31933 1.33220 1.33936 1.35316 1.36924 Alpha virt. eigenvalues -- 1.38176 1.40905 1.50332 1.60910 1.68185 Alpha virt. eigenvalues -- 1.80966 1.87034 2.01058 2.12990 2.18765 Alpha virt. eigenvalues -- 2.81068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270863 0.420902 0.366044 0.504803 -0.008276 -0.161173 2 H 0.420902 0.525500 -0.042589 -0.075849 0.002485 -0.033478 3 H 0.366044 -0.042589 0.552181 -0.067243 -0.001570 0.014323 4 C 0.504803 -0.075849 -0.067243 5.521015 0.211544 0.376485 5 C -0.008276 0.002485 -0.001570 0.211544 5.484688 -0.055432 6 H -0.161173 -0.033478 0.014323 0.376485 -0.055432 0.647633 7 C -0.001727 -0.000090 0.000280 -0.099755 0.168508 0.005466 8 H 0.001536 0.000069 -0.000070 -0.053469 0.414991 -0.011634 9 H -0.003212 -0.000101 0.000145 -0.046789 0.389557 0.003079 10 H 0.000023 0.000001 -0.000001 0.004149 -0.041887 -0.000127 11 H 0.000019 0.000001 -0.000008 0.004514 -0.046980 -0.000082 12 C -0.001626 0.000018 0.000475 -0.031790 -0.083503 0.000687 13 C -0.001086 0.000013 0.000490 -0.001715 -0.003585 0.000326 14 H 0.000003 0.000001 0.000005 0.000492 0.003194 0.000013 15 H 0.000010 0.000000 0.000002 0.000072 -0.000053 -0.000001 16 H 0.000036 0.000000 0.000006 0.000180 0.000099 0.000070 7 8 9 10 11 12 1 C -0.001727 0.001536 -0.003212 0.000023 0.000019 -0.001626 2 H -0.000090 0.000069 -0.000101 0.000001 0.000001 0.000018 3 H 0.000280 -0.000070 0.000145 -0.000001 -0.000008 0.000475 4 C -0.099755 -0.053469 -0.046789 0.004149 0.004514 -0.031790 5 C 0.168508 0.414991 0.389557 -0.041887 -0.046980 -0.083503 6 H 0.005466 -0.011634 0.003079 -0.000127 -0.000082 0.000687 7 C 5.473451 -0.053167 -0.040911 0.383453 0.401398 0.230779 8 H -0.053167 0.487502 -0.022538 -0.004853 0.002549 0.003875 9 H -0.040911 -0.022538 0.481289 0.001798 -0.005803 0.003985 10 H 0.383453 -0.004853 0.001798 0.502161 -0.023159 -0.047515 11 H 0.401398 0.002549 -0.005803 -0.023159 0.484985 -0.044255 12 C 0.230779 0.003875 0.003985 -0.047515 -0.044255 5.404665 13 C -0.002067 0.000074 0.000065 -0.001774 0.000871 0.517537 14 H -0.048395 -0.000044 -0.000072 0.002857 -0.006503 0.397767 15 H 0.001358 0.000001 0.000001 -0.000047 -0.000012 -0.073356 16 H -0.001166 -0.000007 0.000000 0.000352 -0.000050 -0.059697 13 14 15 16 1 C -0.001086 0.000003 0.000010 0.000036 2 H 0.000013 0.000001 0.000000 0.000000 3 H 0.000490 0.000005 0.000002 0.000006 4 C -0.001715 0.000492 0.000072 0.000180 5 C -0.003585 0.003194 -0.000053 0.000099 6 H 0.000326 0.000013 -0.000001 0.000070 7 C -0.002067 -0.048395 0.001358 -0.001166 8 H 0.000074 -0.000044 0.000001 -0.000007 9 H 0.000065 -0.000072 0.000001 0.000000 10 H -0.001774 0.002857 -0.000047 0.000352 11 H 0.000871 -0.006503 -0.000012 -0.000050 12 C 0.517537 0.397767 -0.073356 -0.059697 13 C 5.235430 -0.154593 0.436291 0.376246 14 H -0.154593 0.617633 -0.030511 0.011833 15 H 0.436291 -0.030511 0.497804 -0.034476 16 H 0.376246 0.011833 -0.034476 0.536522 Mulliken atomic charges: 1 1 C -0.387139 2 H 0.203117 3 H 0.177530 4 C -0.246644 5 C -0.433780 6 H 0.213844 7 C -0.417416 8 H 0.235183 9 H 0.239506 10 H 0.224569 11 H 0.232514 12 C -0.218049 13 C -0.402525 14 H 0.206320 15 H 0.202916 16 H 0.170053 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006492 4 C -0.032800 5 C 0.040908 7 C 0.039667 12 C -0.011729 13 C -0.029555 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 718.3441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2674 Y= 1.2085 Z= 0.0706 Tot= 1.2397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2134 YY= -36.5386 ZZ= -39.1020 XY= 0.0956 XZ= 2.3850 YZ= 0.4233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2621 YY= 2.4127 ZZ= -0.1507 XY= 0.0956 XZ= 2.3850 YZ= 0.4233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1377 YYY= 4.7893 ZZZ= 0.7571 XYY= -2.0848 XXY= -4.6702 XXZ= 0.8730 XZZ= -1.3442 YZZ= 1.7882 YYZ= -2.2827 XYZ= -2.2106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.9311 YYYY= -358.8950 ZZZZ= -81.4709 XXXY= -10.1688 XXXZ= 18.2963 YYYX= 7.5363 YYYZ= 3.8252 ZZZX= 3.2411 ZZZY= -0.4159 XXYY= -143.4799 XXZZ= -107.1063 YYZZ= -68.0681 XXYZ= 1.8112 YYXZ= 1.7454 ZZXY= 2.2031 N-N= 2.178262327244D+02 E-N=-9.730896737639D+02 KE= 2.308841275944D+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 0.039640095 -0.078210681 -0.021066100 2 1 0.026038252 0.014036142 -0.008818678 3 1 -0.018449598 -0.011596558 0.015051346 4 6 -0.103443937 0.079922453 -0.031542676 5 6 -0.008791255 -0.020095553 0.006650146 6 1 0.010133424 0.017178205 0.061840507 7 6 0.044978840 0.028836432 0.010499333 8 1 0.004945610 -0.023788779 -0.015843331 9 1 0.002831062 0.021042995 -0.014610028 10 1 -0.005407439 -0.019768653 -0.011383674 11 1 -0.001577899 0.021834496 -0.019183151 12 6 0.052884419 -0.095649578 -0.031236899 13 6 -0.018389055 0.094758291 -0.013711627 14 1 -0.019526528 -0.029465928 0.062536113 15 1 -0.009521951 0.011082582 0.012788299 16 1 0.003655959 -0.010115865 -0.001969579 ------------------------------------------------------------------- Cartesian Forces: Max 0.103443937 RMS 0.037240125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125155298 RMS 0.026583243 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. ITU= 0 Eigenvalues --- 0.00237 0.00577 0.00677 0.01251 0.01641 Eigenvalues --- 0.02681 0.02681 0.03069 0.03069 0.04192 Eigenvalues --- 0.04371 0.05481 0.05618 0.09102 0.09185 Eigenvalues --- 0.12697 0.12724 0.15568 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21985 Eigenvalues --- 0.22000 0.23228 0.28519 0.30927 0.31347 Eigenvalues --- 0.31347 0.31350 0.31350 0.31683 0.31878 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.53930 0.60481 RFO step: Lambda=-1.44614179D-01 EMin= 2.36824074D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.11117324 RMS(Int)= 0.00398701 Iteration 2 RMS(Cart)= 0.00538163 RMS(Int)= 0.00028901 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00028884 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01629 0.00000 -0.01623 -0.01623 2.05919 R2 2.07542 -0.00837 0.00000 -0.00834 -0.00834 2.06707 R3 2.56096 0.00724 0.00000 0.00510 0.00510 2.56606 R4 2.84728 0.00154 0.00000 0.00161 0.00161 2.84889 R5 2.11069 -0.00267 0.00000 -0.00278 -0.00278 2.10791 R6 2.86152 0.04727 0.00000 0.05018 0.05018 2.91169 R7 2.12055 -0.02852 0.00000 -0.03000 -0.03000 2.09055 R8 2.12055 -0.02506 0.00000 -0.02636 -0.02636 2.09419 R9 2.12049 -0.02333 0.00000 -0.02454 -0.02454 2.09596 R10 2.12050 -0.02766 0.00000 -0.02909 -0.02909 2.09141 R11 2.91018 -0.02264 0.00000 -0.02538 -0.02538 2.88480 R12 2.50562 0.02463 0.00000 0.01583 0.01583 2.52145 R13 2.07542 0.00025 0.00000 0.00025 0.00025 2.07566 R14 2.07542 -0.01939 0.00000 -0.01933 -0.01933 2.05609 R15 2.07542 -0.00932 0.00000 -0.00929 -0.00929 2.06613 A1 1.99956 -0.00300 0.00000 -0.00474 -0.00475 1.99481 A2 2.14180 -0.00680 0.00000 -0.01076 -0.01076 2.13104 A3 2.14183 0.00980 0.00000 0.01550 0.01550 2.15733 A4 2.79357 -0.03399 0.00000 -0.04172 -0.04187 2.75170 A5 1.39747 0.07218 0.00000 0.11241 0.11229 1.50976 A6 1.93180 -0.05308 0.00000 -0.08718 -0.08674 1.84506 A7 1.94790 0.03806 0.00000 0.05184 0.05187 1.99977 A8 1.91361 -0.01384 0.00000 -0.01941 -0.01966 1.89395 A9 1.91020 -0.01564 0.00000 -0.02313 -0.02340 1.88680 A10 1.90927 -0.00751 0.00000 -0.00664 -0.00652 1.90275 A11 1.89327 -0.00548 0.00000 -0.00338 -0.00319 1.89008 A12 1.88854 0.00359 0.00000 -0.00057 -0.00090 1.88764 A13 1.90927 -0.00466 0.00000 -0.00327 -0.00325 1.90602 A14 1.90922 -0.00078 0.00000 0.00236 0.00252 1.91174 A15 1.94788 0.02325 0.00000 0.03171 0.03172 1.97960 A16 1.86847 0.00218 0.00000 -0.00037 -0.00053 1.86794 A17 1.91365 -0.00718 0.00000 -0.00941 -0.00956 1.90409 A18 1.91363 -0.01369 0.00000 -0.02234 -0.02248 1.89115 A19 2.82098 -0.10127 0.00000 -0.13383 -0.13383 2.68714 A20 1.99956 -0.02388 0.00000 -0.05096 -0.05096 1.94860 A21 1.46265 0.12516 0.00000 0.18479 0.18479 1.64745 A22 2.14180 -0.00482 0.00000 -0.00763 -0.00763 2.13416 A23 2.14183 0.00835 0.00000 0.01321 0.01321 2.15504 A24 1.99956 -0.00353 0.00000 -0.00558 -0.00558 1.99398 D1 1.56886 0.02077 0.00000 0.06282 0.06197 1.63083 D2 -0.60705 0.02490 0.00000 0.06556 0.06641 -0.54063 D3 -1.57276 0.01920 0.00000 0.05841 0.05755 -1.51521 D4 2.53452 0.02333 0.00000 0.06114 0.06200 2.59652 D5 2.24641 -0.00303 0.00000 -0.00756 -0.00813 2.23828 D6 -1.91847 0.00315 0.00000 0.00503 0.00426 -1.91421 D7 0.15049 -0.01008 0.00000 -0.02107 -0.02131 0.12917 D8 -1.94219 0.00484 0.00000 0.01208 0.01257 -1.92962 D9 0.17611 0.01102 0.00000 0.02467 0.02496 0.20107 D10 2.24507 -0.00221 0.00000 -0.00143 -0.00061 2.24445 D11 2.12085 0.00225 0.00000 0.00539 0.00540 2.12626 D12 -2.12080 0.00176 0.00000 0.00442 0.00434 -2.11646 D13 0.00000 -0.00078 0.00000 -0.00133 -0.00133 -0.00133 D14 0.00004 -0.00015 0.00000 0.00036 0.00033 0.00037 D15 2.04156 -0.00065 0.00000 -0.00061 -0.00073 2.04083 D16 -2.12082 -0.00318 0.00000 -0.00636 -0.00640 -2.12722 D17 -2.05648 0.00292 0.00000 0.00673 0.00685 -2.04963 D18 -0.01495 0.00242 0.00000 0.00576 0.00579 -0.00916 D19 2.10585 -0.00011 0.00000 0.00001 0.00012 2.10597 D20 1.29975 0.00076 0.00000 0.00359 0.00367 1.30341 D21 -1.84182 0.00105 0.00000 0.00449 0.00456 -1.83726 D22 -0.81857 -0.00380 0.00000 -0.00679 -0.00668 -0.82525 D23 2.32304 -0.00351 0.00000 -0.00588 -0.00578 2.31726 D24 -2.86519 0.00577 0.00000 0.01225 0.01208 -2.85311 D25 0.27642 0.00607 0.00000 0.01316 0.01297 0.28940 D26 -3.14157 0.00075 0.00000 0.00211 0.00211 -3.13946 D27 0.00003 -0.00004 0.00000 -0.00006 -0.00006 -0.00003 D28 0.00000 0.00048 0.00000 0.00128 0.00127 0.00127 D29 -3.14158 -0.00031 0.00000 -0.00089 -0.00089 3.14071 Item Value Threshold Converged? Maximum Force 0.125155 0.000450 NO RMS Force 0.026583 0.000300 NO Maximum Displacement 0.392985 0.001800 NO RMS Displacement 0.110900 0.001200 NO Predicted change in Energy=-6.063467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811212 2.471652 -1.076786 2 1 0 -2.778706 2.927285 -1.285944 3 1 0 -1.534528 1.667225 -1.764423 4 6 0 -1.026692 2.884068 -0.048033 5 6 0 -0.450749 2.904758 1.345030 6 1 0 -1.466835 3.896449 -0.208043 7 6 0 1.088581 2.869959 1.402684 8 1 0 -0.810336 3.815236 1.860355 9 1 0 -0.839347 2.022449 1.891501 10 1 0 1.453690 3.765171 1.946252 11 1 0 1.417386 1.984322 1.979206 12 6 0 1.746394 2.818782 0.026067 13 6 0 2.136711 3.344708 -1.136430 14 1 0 2.140291 1.818186 -0.197818 15 1 0 2.657177 2.760832 -1.892753 16 1 0 1.963910 4.387834 -1.414708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089676 0.000000 3 H 1.093847 1.834304 0.000000 4 C 1.357900 2.145657 2.164393 0.000000 5 C 2.811340 3.513106 3.517778 1.507568 0.000000 6 H 1.703923 1.955033 2.719621 1.115457 2.104261 7 C 3.836042 4.710405 4.284604 2.564987 1.540803 8 H 3.381385 3.816037 4.275210 2.134438 1.106269 9 H 3.155476 3.830926 3.738347 2.130557 1.108200 10 H 4.633739 5.390948 5.205760 3.302395 2.174550 11 H 4.472183 5.399775 4.777981 3.300417 2.176996 12 C 3.740768 4.712715 3.911060 2.774844 2.564078 13 C 4.043746 4.935374 4.084889 3.376968 3.611945 14 H 4.100485 5.158551 3.997666 3.344894 3.205387 15 H 4.551476 5.472180 4.333917 4.121780 4.490341 16 H 4.247057 4.964091 4.445569 3.615635 3.955534 6 7 8 9 10 6 H 0.000000 7 C 3.190341 0.000000 8 H 2.171603 2.169999 0.000000 9 H 2.883349 2.161971 1.793291 0.000000 10 H 3.631486 1.109133 2.266208 2.880642 0.000000 11 H 4.093778 1.106726 2.886020 2.258758 1.781524 12 C 3.397208 1.526569 3.300667 3.286343 2.160657 13 C 3.761896 2.787663 4.229326 4.446758 3.185315 14 H 4.163008 2.184931 4.114666 3.644889 2.976441 15 H 4.597320 3.651344 5.217397 5.204947 4.146690 16 H 3.669811 3.317808 4.330168 4.938048 3.456022 11 12 13 14 15 11 H 0.000000 12 C 2.149261 0.000000 13 C 3.474948 1.334295 0.000000 14 H 2.299918 1.098394 1.792003 0.000000 15 H 4.139096 2.124795 1.088036 2.007127 0.000000 16 H 4.194546 2.141278 1.093349 2.848688 1.832016 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 2.177439 -1.029419 -0.214689 2 1 0 3.105307 -1.187380 0.334404 3 1 0 2.025755 -1.719270 -1.049912 4 6 0 1.293694 -0.056578 0.126582 5 6 0 0.634010 1.298789 0.102963 6 1 0 1.638945 -0.206277 1.176647 7 6 0 -0.894661 1.264288 -0.086902 8 1 0 0.867967 1.819926 1.050335 9 1 0 1.074904 1.881940 -0.729897 10 1 0 -1.380561 1.770261 0.772207 11 1 0 -1.167691 1.834324 -0.995393 12 6 0 -1.458098 -0.148395 -0.218341 13 6 0 -1.827024 -1.340676 0.253576 14 1 0 -1.734999 -0.379255 -1.255886 15 1 0 -2.238720 -2.117337 -0.387615 16 1 0 -1.743070 -1.624997 1.305966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591433 2.5076741 1.7477689 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 215.8414090284 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) = -231.524423813 A.U. after 13 cycles Convg = 0.8916D-08 -V/T = 2.0028 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 0.041049562 -0.067806564 -0.008449090 2 1 0.022644974 0.014994732 -0.011339117 3 1 -0.015485046 -0.010417988 0.017627538 4 6 -0.096700065 0.088212146 -0.032568620 5 6 0.008470043 -0.028361427 0.005859605 6 1 0.009628511 0.005884849 0.042951796 7 6 0.026686619 0.029057046 0.005613462 8 1 0.003226506 -0.017013786 -0.010633436 9 1 0.003155231 0.013909947 -0.008371175 10 1 -0.005361891 -0.013174807 -0.006133433 11 1 -0.001419554 0.014380029 -0.012720559 12 6 0.045670918 -0.078017465 -0.041165632 13 6 -0.022056755 0.064056069 0.012751427 14 1 -0.014775819 -0.009937356 0.033998059 15 1 -0.006808851 0.003066748 0.011735878 16 1 0.002075616 -0.008832173 0.000843295 ------------------------------------------------------------------- Cartesian Forces: Max 0.096700065 RMS 0.031691556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080128233 RMS 0.018318571 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= -5.83D-02 DEPred=-6.06D-02 R= 9.62D-01 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8179D-01 Trust test= 9.62D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19370343 RMS(Int)= 0.02472510 Iteration 2 RMS(Cart)= 0.05837474 RMS(Int)= 0.00241331 Iteration 3 RMS(Cart)= 0.00228815 RMS(Int)= 0.00182625 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00182625 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.01166 -0.03247 0.00000 -0.03247 2.02672 R2 2.06707 -0.00734 -0.01669 0.00000 -0.01669 2.05038 R3 2.56606 -0.00701 0.01020 0.00000 0.01020 2.57626 R4 2.84889 0.00683 0.00321 0.00000 0.00321 2.85210 R5 2.10791 -0.00462 -0.00555 0.00000 -0.00555 2.10236 R6 2.91169 0.02416 0.10036 0.00000 0.10036 3.01205 R7 2.09055 -0.02000 -0.06000 0.00000 -0.06000 2.03055 R8 2.09419 -0.01631 -0.05272 0.00000 -0.05272 2.04148 R9 2.09596 -0.01540 -0.04907 0.00000 -0.04907 2.04689 R10 2.09141 -0.01856 -0.05819 0.00000 -0.05819 2.03322 R11 2.88480 -0.01362 -0.05076 0.00000 -0.05076 2.83404 R12 2.52145 -0.00693 0.03167 0.00000 0.03167 2.55312 R13 2.07566 -0.00318 0.00050 0.00000 0.00050 2.07616 R14 2.05609 -0.01306 -0.03867 0.00000 -0.03867 2.01742 R15 2.06613 -0.00897 -0.01857 0.00000 -0.01857 2.04756 A1 1.99481 -0.00002 -0.00949 0.00000 -0.00951 1.98530 A2 2.13104 -0.00695 -0.02152 0.00000 -0.02154 2.10950 A3 2.15733 0.00697 0.03100 0.00000 0.03099 2.18832 A4 2.75170 -0.03292 -0.08375 0.00000 -0.08316 2.66854 A5 1.50976 0.05007 0.22458 0.00000 0.22301 1.73277 A6 1.84506 -0.03044 -0.17347 0.00000 -0.17080 1.67427 A7 1.99977 0.01744 0.10374 0.00000 0.10375 2.10351 A8 1.89395 -0.00734 -0.03932 0.00000 -0.04071 1.85324 A9 1.88680 -0.00679 -0.04680 0.00000 -0.04832 1.83848 A10 1.90275 -0.00258 -0.01303 0.00000 -0.01238 1.89037 A11 1.89008 -0.00247 -0.00638 0.00000 -0.00537 1.88471 A12 1.88764 0.00107 -0.00180 0.00000 -0.00376 1.88389 A13 1.90602 -0.00246 -0.00650 0.00000 -0.00640 1.89961 A14 1.91174 0.00078 0.00504 0.00000 0.00597 1.91772 A15 1.97960 0.00851 0.06344 0.00000 0.06344 2.04304 A16 1.86794 0.00063 -0.00106 0.00000 -0.00200 1.86594 A17 1.90409 -0.00126 -0.01912 0.00000 -0.02000 1.88408 A18 1.89115 -0.00661 -0.04495 0.00000 -0.04569 1.84547 A19 2.68714 -0.08013 -0.26767 0.00000 -0.26767 2.41947 A20 1.94860 0.00040 -0.10192 0.00000 -0.10192 1.84667 A21 1.64745 0.07973 0.36959 0.00000 0.36959 2.01704 A22 2.13416 -0.00764 -0.01526 0.00000 -0.01527 2.11890 A23 2.15504 0.00548 0.02642 0.00000 0.02642 2.18146 A24 1.99398 0.00216 -0.01116 0.00000 -0.01116 1.98282 D1 1.63083 0.02316 0.12394 0.00000 0.11862 1.74945 D2 -0.54063 0.02361 0.13283 0.00000 0.13815 -0.40249 D3 -1.51521 0.02075 0.11511 0.00000 0.10979 -1.40542 D4 2.59652 0.02120 0.12399 0.00000 0.12931 2.72583 D5 2.23828 -0.00378 -0.01626 0.00000 -0.02002 2.21826 D6 -1.91421 -0.00072 0.00852 0.00000 0.00346 -1.91075 D7 0.12917 -0.00708 -0.04263 0.00000 -0.04432 0.08485 D8 -1.92962 0.00481 0.02514 0.00000 0.02838 -1.90124 D9 0.20107 0.00787 0.04991 0.00000 0.05187 0.25293 D10 2.24445 0.00150 -0.00123 0.00000 0.00408 2.24854 D11 2.12626 0.00109 0.01081 0.00000 0.01090 2.13716 D12 -2.11646 0.00087 0.00868 0.00000 0.00820 -2.10827 D13 -0.00133 -0.00129 -0.00266 0.00000 -0.00266 -0.00399 D14 0.00037 0.00053 0.00066 0.00000 0.00044 0.00080 D15 2.04083 0.00031 -0.00147 0.00000 -0.00227 2.03856 D16 -2.12722 -0.00185 -0.01281 0.00000 -0.01313 -2.14035 D17 -2.04963 0.00205 0.01370 0.00000 0.01451 -2.03511 D18 -0.00916 0.00183 0.01158 0.00000 0.01180 0.00264 D19 2.10597 -0.00033 0.00024 0.00000 0.00094 2.10691 D20 1.30341 0.00065 0.00734 0.00000 0.00785 1.31126 D21 -1.83726 0.00095 0.00913 0.00000 0.00949 -1.82777 D22 -0.82525 -0.00104 -0.01336 0.00000 -0.01263 -0.83788 D23 2.31726 -0.00075 -0.01157 0.00000 -0.01098 2.30628 D24 -2.85311 0.00252 0.02415 0.00000 0.02313 -2.82998 D25 0.28940 0.00282 0.02595 0.00000 0.02478 0.31417 D26 -3.13946 0.00049 0.00422 0.00000 0.00432 -3.13514 D27 -0.00003 0.00007 -0.00011 0.00000 -0.00001 -0.00004 D28 0.00127 0.00021 0.00255 0.00000 0.00244 0.00372 D29 3.14071 -0.00021 -0.00179 0.00000 -0.00189 3.13882 Item Value Threshold Converged? Maximum Force 0.080128 0.000450 NO RMS Force 0.018319 0.000300 NO Maximum Displacement 0.730268 0.001800 NO RMS Displacement 0.211537 0.001200 NO Predicted change in Energy=-4.911624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036899 2.380088 -1.029498 2 1 0 -2.959939 2.893336 -1.216087 3 1 0 -1.920969 1.466743 -1.603624 4 6 0 -1.122395 2.882293 -0.151968 5 6 0 -0.440988 2.937466 1.193590 6 1 0 -1.423477 3.953104 -0.172290 7 6 0 1.146156 2.838535 1.301897 8 1 0 -0.753745 3.858530 1.650114 9 1 0 -0.865574 2.123143 1.762503 10 1 0 1.517882 3.720982 1.808210 11 1 0 1.419467 1.991994 1.907129 12 6 0 1.909186 2.685337 0.019932 13 6 0 2.286472 3.444248 -1.032237 14 1 0 2.223151 1.633164 -0.017555 15 1 0 2.849334 3.033430 -1.841019 16 1 0 2.058072 4.496521 -1.152941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072493 0.000000 3 H 1.085016 1.806879 0.000000 4 C 1.363299 2.123449 2.179176 0.000000 5 C 2.792798 3.486202 3.489667 1.509267 0.000000 6 H 1.893534 2.138536 2.911736 1.112519 1.965308 7 C 3.972079 4.816976 4.441972 2.694803 1.593908 8 H 3.318523 3.743527 4.203554 2.082413 1.074519 9 H 3.038632 3.721768 3.588248 2.075443 1.080303 10 H 4.742051 5.466466 5.343024 3.393636 2.197459 11 H 4.552016 5.453997 4.874401 3.390218 2.205526 12 C 4.094639 5.027861 4.334858 3.042832 2.639008 13 C 4.452413 5.278459 4.683970 3.565255 3.556708 14 H 4.441840 5.467077 4.440387 3.573663 3.204015 15 H 4.996067 5.844469 5.026595 4.318607 4.477084 16 H 4.611216 5.268265 5.021498 3.704463 3.765922 6 7 8 9 10 6 H 0.000000 7 C 3.165202 0.000000 8 H 1.943873 2.184324 0.000000 9 H 2.720926 2.184261 1.742614 0.000000 10 H 3.553569 1.083165 2.281273 2.869850 0.000000 11 H 4.031409 1.075934 2.876258 2.293366 1.734609 12 C 3.570830 1.499707 3.335428 3.324441 2.103240 13 C 3.842156 2.667469 4.075483 4.414893 2.955580 14 H 4.324807 2.086574 4.073731 3.598459 2.861784 15 H 4.678393 3.580045 5.084386 5.254952 3.944916 16 H 3.657616 3.099475 4.021252 4.762399 3.108325 11 12 13 14 15 11 H 0.000000 12 C 2.069315 0.000000 13 C 3.391255 1.351054 0.000000 14 H 2.116383 1.098657 2.076924 0.000000 15 H 4.144601 2.113807 1.067573 2.382828 0.000000 16 H 4.005559 2.162911 1.083520 3.084667 1.800051 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 2.434964 -0.886333 -0.251509 2 1 0 3.306584 -1.016084 0.359789 3 1 0 2.471288 -1.435573 -1.186536 4 6 0 1.399391 -0.103173 0.164224 5 6 0 0.605829 1.180585 0.174919 6 1 0 1.578405 -0.136749 1.261733 7 6 0 -0.963486 1.164535 -0.103536 8 1 0 0.773359 1.628204 1.137292 9 1 0 1.070410 1.809912 -0.570176 10 1 0 -1.473465 1.608158 0.742848 11 1 0 -1.189287 1.775148 -0.960157 12 6 0 -1.594305 -0.168391 -0.376477 13 6 0 -1.965333 -1.273380 0.306667 14 1 0 -1.783335 -0.194088 -1.458445 15 1 0 -2.408539 -2.109850 -0.186892 16 1 0 -1.847781 -1.412137 1.374816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1293495 2.1114733 1.6388687 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 213.2193484922 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) = -231.576826939 A.U. after 15 cycles Convg = 0.1687D-08 -V/T = 2.0026 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 0.048090720 -0.040575665 0.012439554 2 1 0.012164408 0.016765614 -0.015702336 3 1 -0.007564861 -0.007960888 0.019388245 4 6 -0.079587274 0.089004545 -0.027605052 5 6 0.038748890 -0.047218298 0.004948744 6 1 -0.004515270 -0.009640653 0.000096677 7 6 -0.005250691 0.027728983 -0.001674529 8 1 0.001314600 -0.000321565 0.001818447 9 1 0.002055165 -0.001263655 0.006212162 10 1 -0.004390072 0.002179901 0.004139179 11 1 -0.003361794 -0.001637188 0.004746956 12 6 0.022358031 -0.026859279 -0.043521475 13 6 -0.021675969 -0.000971453 0.040400954 14 1 0.001314934 0.012998337 -0.011766282 15 1 0.002249384 -0.006410402 -0.000111411 16 1 -0.001950200 -0.005818333 0.006190166 ------------------------------------------------------------------- Cartesian Forces: Max 0.089004545 RMS 0.025310177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049581573 RMS 0.013051376 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00578 0.00677 0.01458 0.01855 Eigenvalues --- 0.02620 0.02685 0.03069 0.03069 0.03526 Eigenvalues --- 0.03666 0.05309 0.05390 0.10014 0.10617 Eigenvalues --- 0.13255 0.13589 0.15210 0.15749 0.16000 Eigenvalues --- 0.16000 0.16000 0.16817 0.19721 0.22081 Eigenvalues --- 0.22980 0.24730 0.28960 0.30870 0.31206 Eigenvalues --- 0.31348 0.31350 0.31353 0.31862 0.33135 Eigenvalues --- 0.33770 0.33875 0.33875 0.33875 0.35435 Eigenvalues --- 0.54902 0.63274 RFO step: Lambda=-5.53333076D-02 EMin= 2.36868898D-03 Quartic linear search produced a step of 0.17086. Iteration 1 RMS(Cart)= 0.15322423 RMS(Int)= 0.02828116 Iteration 2 RMS(Cart)= 0.03992157 RMS(Int)= 0.00221547 Iteration 3 RMS(Cart)= 0.00201483 RMS(Int)= 0.00095968 Iteration 4 RMS(Cart)= 0.00000546 RMS(Int)= 0.00095967 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02672 0.00029 -0.00555 -0.00223 -0.00777 2.01894 R2 2.05038 -0.00437 -0.00285 -0.01307 -0.01592 2.03446 R3 2.57626 -0.03402 0.00174 -0.05833 -0.05659 2.51967 R4 2.85210 0.02259 0.00055 0.06364 0.06419 2.91629 R5 2.10236 -0.00806 -0.00095 -0.02288 -0.02383 2.07853 R6 3.01205 -0.01084 0.01715 -0.02089 -0.00375 3.00830 R7 2.03055 0.00011 -0.01025 -0.00517 -0.01542 2.01513 R8 2.04148 0.00342 -0.00901 0.00478 -0.00423 2.03725 R9 2.04689 0.00220 -0.00838 0.00168 -0.00670 2.04018 R10 2.03322 0.00310 -0.00994 0.00345 -0.00650 2.02673 R11 2.83404 0.01146 -0.00867 0.03070 0.02203 2.85606 R12 2.55312 -0.04958 0.00541 -0.07409 -0.06868 2.48444 R13 2.07616 -0.01167 0.00008 -0.03080 -0.03072 2.04544 R14 2.01742 0.00374 -0.00661 0.00635 -0.00026 2.01716 R15 2.04756 -0.00593 -0.00317 -0.01730 -0.02047 2.02709 A1 1.98530 0.00506 -0.00162 0.02352 0.02152 2.00682 A2 2.10950 -0.00527 -0.00368 -0.02698 -0.03103 2.07847 A3 2.18832 0.00017 0.00529 0.00294 0.00787 2.19619 A4 2.66854 -0.03121 -0.01421 -0.11153 -0.12244 2.54611 A5 1.73277 0.00212 0.03810 0.03246 0.07500 1.80777 A6 1.67427 0.01980 -0.02918 0.08766 0.06338 1.73764 A7 2.10351 -0.01253 0.01773 -0.03754 -0.01977 2.08375 A8 1.85324 0.00512 -0.00696 0.01803 0.01077 1.86401 A9 1.83848 0.00811 -0.00826 0.03754 0.02903 1.86751 A10 1.89037 0.00210 -0.00211 -0.00107 -0.00309 1.88729 A11 1.88471 -0.00023 -0.00092 -0.00956 -0.01023 1.87448 A12 1.88389 -0.00184 -0.00064 -0.00448 -0.00558 1.87831 A13 1.89961 -0.00039 -0.00109 -0.01403 -0.01486 1.88475 A14 1.91772 -0.00064 0.00102 -0.01500 -0.01371 1.90400 A15 2.04304 -0.01227 0.01084 -0.04101 -0.03007 2.01297 A16 1.86594 -0.00105 -0.00034 0.00181 0.00064 1.86658 A17 1.88408 0.00786 -0.00342 0.03853 0.03466 1.91874 A18 1.84547 0.00749 -0.00781 0.03448 0.02615 1.87162 A19 2.41947 -0.04119 -0.04573 -0.17846 -0.22419 2.19528 A20 1.84667 0.03416 -0.01741 0.13547 0.11806 1.96473 A21 2.01704 0.00702 0.06315 0.04298 0.10612 2.12316 A22 2.11890 -0.00326 -0.00261 -0.01596 -0.01857 2.10033 A23 2.18146 -0.00491 0.00451 -0.02212 -0.01761 2.16385 A24 1.98282 0.00817 -0.00191 0.03810 0.03619 2.01900 D1 1.74945 0.02791 0.02027 0.35366 0.37291 2.12235 D2 -0.40249 0.01647 0.02360 0.20723 0.23183 -0.17066 D3 -1.40542 0.02385 0.01876 0.30222 0.31998 -1.08544 D4 2.72583 0.01241 0.02209 0.15580 0.17891 2.90474 D5 2.21826 -0.00432 -0.00342 -0.06544 -0.06893 2.14934 D6 -1.91075 -0.00607 0.00059 -0.07838 -0.07809 -1.98884 D7 0.08485 -0.00234 -0.00757 -0.05902 -0.06621 0.01864 D8 -1.90124 0.00429 0.00485 0.07167 0.07644 -1.82480 D9 0.25293 0.00255 0.00886 0.05873 0.06728 0.32021 D10 2.24854 0.00627 0.00070 0.07809 0.07916 2.32769 D11 2.13716 0.00039 0.00186 0.00370 0.00564 2.14280 D12 -2.10827 -0.00146 0.00140 -0.01068 -0.00941 -2.11768 D13 -0.00399 -0.00083 -0.00046 -0.00634 -0.00680 -0.01079 D14 0.00080 0.00097 0.00007 0.00835 0.00845 0.00925 D15 2.03856 -0.00089 -0.00039 -0.00602 -0.00660 2.03196 D16 -2.14035 -0.00026 -0.00224 -0.00168 -0.00398 -2.14434 D17 -2.03511 0.00214 0.00248 0.01930 0.02197 -2.01315 D18 0.00264 0.00029 0.00202 0.00492 0.00692 0.00956 D19 2.10691 0.00092 0.00016 0.00926 0.00953 2.11645 D20 1.31126 0.00059 0.00134 0.01077 0.01215 1.32341 D21 -1.82777 0.00080 0.00162 0.01363 0.01524 -1.81253 D22 -0.83788 0.00349 -0.00216 0.02736 0.02577 -0.81211 D23 2.30628 0.00370 -0.00188 0.03022 0.02886 2.33514 D24 -2.82998 -0.00248 0.00395 -0.00880 -0.00537 -2.83536 D25 0.31417 -0.00227 0.00423 -0.00594 -0.00228 0.31189 D26 -3.13514 -0.00019 0.00074 -0.00204 -0.00126 -3.13640 D27 -0.00004 0.00000 0.00000 0.00024 0.00028 0.00024 D28 0.00372 -0.00039 0.00042 -0.00504 -0.00466 -0.00094 D29 3.13882 -0.00020 -0.00032 -0.00276 -0.00312 3.13570 Item Value Threshold Converged? Maximum Force 0.049582 0.000450 NO RMS Force 0.013051 0.000300 NO Maximum Displacement 0.631070 0.001800 NO RMS Displacement 0.180865 0.001200 NO Predicted change in Energy=-3.969108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992724 2.333404 -0.987426 2 1 0 -2.772275 2.924249 -1.417120 3 1 0 -2.001406 1.294505 -1.269676 4 6 0 -1.073429 2.927802 -0.226230 5 6 0 -0.405431 2.980315 1.163947 6 1 0 -1.268171 3.999932 -0.375927 7 6 0 1.171654 2.797317 1.280303 8 1 0 -0.662995 3.921369 1.594301 9 1 0 -0.864373 2.210776 1.763450 10 1 0 1.573020 3.669659 1.773761 11 1 0 1.381558 1.956458 1.912084 12 6 0 1.894140 2.566630 -0.026990 13 6 0 2.160965 3.484058 -0.930094 14 1 0 2.182108 1.532494 -0.165665 15 1 0 2.674304 3.222785 -1.828782 16 1 0 1.888789 4.517162 -0.833780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068379 0.000000 3 H 1.076592 1.808880 0.000000 4 C 1.333354 2.074683 2.148855 0.000000 5 C 2.750709 3.502428 3.363274 1.543234 0.000000 6 H 1.917348 2.122146 2.942066 1.099908 2.038419 7 C 3.920600 4.779831 4.339256 2.706855 1.591925 8 H 3.309853 3.809457 4.110245 2.114229 1.066360 9 H 2.975825 3.776925 3.366340 2.125243 1.078065 10 H 4.703643 5.442329 5.261215 3.399118 2.182048 11 H 4.464866 5.410596 4.691079 3.397478 2.191192 12 C 4.010554 4.882190 4.282271 2.996098 2.622498 13 C 4.310502 4.988731 4.715378 3.356509 3.350396 14 H 4.329661 5.296134 4.333274 3.542467 3.249525 15 H 4.824938 5.470267 5.088529 4.086648 4.301161 16 H 4.456293 4.960159 5.070418 3.416126 3.408263 6 7 8 9 10 6 H 0.000000 7 C 3.184671 0.000000 8 H 2.062573 2.174402 0.000000 9 H 2.817991 2.173216 1.730691 0.000000 10 H 3.578073 1.079618 2.257283 2.840657 0.000000 11 H 4.053621 1.072497 2.853429 2.265166 1.729407 12 C 3.489459 1.511363 3.317053 3.307825 2.136000 13 C 3.511723 2.517182 3.812946 4.246069 2.773258 14 H 4.246985 2.170626 4.110816 3.669141 2.949549 15 H 4.272921 3.479280 4.831468 5.143008 3.793526 16 H 3.231649 2.818066 3.572415 4.432260 2.759935 11 12 13 14 15 11 H 0.000000 12 C 2.096439 0.000000 13 C 3.319489 1.314711 0.000000 14 H 2.266642 1.082402 2.096044 0.000000 15 H 4.155581 2.070181 1.067437 2.421838 0.000000 16 H 3.788700 2.110808 1.072688 3.072565 1.811760 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 -2.426169 -0.742960 0.294253 2 1 0 -3.180289 -1.106433 -0.369542 3 1 0 -2.588445 -0.969078 1.334248 4 6 0 -1.357756 -0.127526 -0.213257 5 6 0 -0.521020 1.168977 -0.236129 6 1 0 -1.445729 -0.307255 -1.294810 7 6 0 1.026997 1.106290 0.129849 8 1 0 -0.614005 1.578555 -1.216294 9 1 0 -0.987042 1.857041 0.450614 10 1 0 1.583477 1.503650 -0.705621 11 1 0 1.216096 1.750521 0.966184 12 6 0 1.550749 -0.264170 0.492810 13 6 0 1.806679 -1.237973 -0.352574 14 1 0 1.699215 -0.383401 1.558331 15 1 0 2.171426 -2.176853 0.000819 16 1 0 1.668411 -1.162572 -1.413637 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3133423 2.2003837 1.7509056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1906387681 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) = -231.620619914 A.U. after 14 cycles Convg = 0.4715D-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 0.027231508 -0.034708836 0.006078116 2 1 0.007928952 0.005046597 -0.016066124 3 1 -0.007795047 -0.004526980 0.015035201 4 6 -0.045606343 0.082222515 0.006683208 5 6 0.025097941 -0.053186669 -0.009718680 6 1 0.005152592 -0.004381348 -0.002569423 7 6 -0.007286774 0.007742880 -0.006314481 8 1 -0.004024968 0.007978765 0.000078042 9 1 -0.001133184 -0.002287197 0.004317501 10 1 0.001369995 0.003013073 0.000476563 11 1 -0.001361972 -0.004571150 0.006737611 12 6 -0.003928423 -0.004841456 0.004257714 13 6 0.002602915 -0.004274846 -0.000517372 14 1 0.000966504 0.006540704 -0.006955824 15 1 0.002105456 -0.000100322 -0.004977348 16 1 -0.001319152 0.000334270 0.003455297 ------------------------------------------------------------------- Cartesian Forces: Max 0.082222515 RMS 0.018075273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037787359 RMS 0.007823410 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.38D-02 DEPred=-3.97D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 6.97D-01 DXNew= 8.4853D-01 2.0899D+00 Trust test= 1.10D+00 RLast= 6.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00577 0.00675 0.01371 0.01482 Eigenvalues --- 0.02616 0.02718 0.03069 0.03074 0.03632 Eigenvalues --- 0.03835 0.05414 0.05455 0.09731 0.10565 Eigenvalues --- 0.12692 0.13346 0.14088 0.15448 0.15999 Eigenvalues --- 0.16000 0.16155 0.16354 0.19751 0.22060 Eigenvalues --- 0.23365 0.26437 0.28902 0.30833 0.31343 Eigenvalues --- 0.31348 0.31353 0.31807 0.32183 0.33482 Eigenvalues --- 0.33867 0.33874 0.33875 0.34293 0.35281 Eigenvalues --- 0.54689 0.68158 RFO step: Lambda=-3.35452246D-02 EMin= 2.36218793D-03 Quartic linear search produced a step of 0.90552. Iteration 1 RMS(Cart)= 0.18802621 RMS(Int)= 0.06648156 Iteration 2 RMS(Cart)= 0.07160490 RMS(Int)= 0.01752796 Iteration 3 RMS(Cart)= 0.02234418 RMS(Int)= 0.00245771 Iteration 4 RMS(Cart)= 0.00075588 RMS(Int)= 0.00234918 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00234918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01894 0.00347 -0.00704 0.01226 0.00522 2.02417 R2 2.03446 0.00049 -0.01441 0.00666 -0.00775 2.02671 R3 2.51967 -0.00651 -0.05124 0.00905 -0.04219 2.47748 R4 2.91629 -0.00407 0.05812 -0.04848 0.00965 2.92593 R5 2.07853 -0.00483 -0.02158 -0.01060 -0.03218 2.04634 R6 3.00830 -0.00751 -0.00339 -0.01525 -0.01865 2.98965 R7 2.01513 0.00804 -0.01396 0.03243 0.01847 2.03360 R8 2.03725 0.00452 -0.00383 0.01276 0.00893 2.04618 R9 2.04018 0.00316 -0.00607 0.00862 0.00255 2.04273 R10 2.02673 0.00729 -0.00588 0.02507 0.01919 2.04591 R11 2.85606 0.00466 0.01995 0.00221 0.02216 2.87822 R12 2.48444 -0.00073 -0.06219 0.03231 -0.02988 2.45457 R13 2.04544 -0.00510 -0.02782 -0.00626 -0.03408 2.01136 R14 2.01716 0.00523 -0.00023 0.01480 0.01457 2.03173 R15 2.02709 0.00097 -0.01854 0.01037 -0.00816 2.01892 A1 2.00682 0.00138 0.01949 -0.00293 0.01593 2.02275 A2 2.07847 0.00085 -0.02810 0.01983 -0.00889 2.06957 A3 2.19619 -0.00233 0.00712 -0.01676 -0.01027 2.18592 A4 2.54611 -0.03779 -0.11087 -0.15065 -0.25136 2.29474 A5 1.80777 0.01200 0.06791 0.11550 0.19507 2.00284 A6 1.73764 0.02034 0.05739 0.10224 0.17002 1.90767 A7 2.08375 -0.00865 -0.01790 -0.02668 -0.04472 2.03903 A8 1.86401 -0.00062 0.00975 -0.04195 -0.03261 1.83140 A9 1.86751 0.00465 0.02628 0.01507 0.04184 1.90935 A10 1.88729 0.00423 -0.00280 0.02379 0.01968 1.90696 A11 1.87448 0.00189 -0.00926 0.02666 0.01780 1.89228 A12 1.87831 -0.00106 -0.00505 0.00553 0.00029 1.87860 A13 1.88475 0.00263 -0.01346 0.02471 0.01146 1.89621 A14 1.90400 -0.00227 -0.01242 -0.01321 -0.02515 1.87885 A15 2.01297 -0.00455 -0.02723 -0.00162 -0.02871 1.98426 A16 1.86658 -0.00046 0.00058 0.00012 -0.00013 1.86645 A17 1.91874 -0.00017 0.03138 -0.03205 -0.00114 1.91760 A18 1.87162 0.00500 0.02368 0.02181 0.04482 1.91644 A19 2.19528 -0.00303 -0.20301 0.04981 -0.15320 2.04208 A20 1.96473 0.00975 0.10690 -0.00657 0.10033 2.06506 A21 2.12316 -0.00672 0.09610 -0.04323 0.05287 2.17603 A22 2.10033 0.00417 -0.01682 0.03936 0.02254 2.12287 A23 2.16385 -0.00569 -0.01595 -0.02947 -0.04542 2.11843 A24 2.01900 0.00152 0.03277 -0.00990 0.02287 2.04188 D1 2.12235 0.02310 0.33767 0.28073 0.61900 2.74136 D2 -0.17066 0.00923 0.20993 0.02691 0.23619 0.06553 D3 -1.08544 0.02128 0.28975 0.28345 0.57386 -0.51158 D4 2.90474 0.00740 0.16201 0.02964 0.19104 3.09578 D5 2.14934 -0.00538 -0.06241 -0.08943 -0.15083 1.99850 D6 -1.98884 -0.00643 -0.07071 -0.11279 -0.18120 -2.17003 D7 0.01864 -0.00573 -0.05996 -0.11933 -0.17746 -0.15882 D8 -1.82480 0.00748 0.06922 0.16805 0.23486 -1.58994 D9 0.32021 0.00642 0.06092 0.14470 0.20450 0.52471 D10 2.32769 0.00713 0.07168 0.13816 0.20823 2.53592 D11 2.14280 -0.00189 0.00510 -0.03096 -0.02583 2.11697 D12 -2.11768 -0.00220 -0.00852 -0.02441 -0.03318 -2.15086 D13 -0.01079 -0.00052 -0.00615 -0.00714 -0.01320 -0.02399 D14 0.00925 0.00169 0.00765 0.02543 0.03333 0.04258 D15 2.03196 0.00138 -0.00597 0.03198 0.02597 2.05793 D16 -2.14434 0.00305 -0.00361 0.04925 0.04595 -2.09838 D17 -2.01315 -0.00019 0.01989 -0.00686 0.01298 -2.00017 D18 0.00956 -0.00051 0.00626 -0.00031 0.00562 0.01518 D19 2.11645 0.00117 0.00863 0.01696 0.02560 2.14205 D20 1.32341 0.00166 0.01100 0.02937 0.04060 1.36401 D21 -1.81253 0.00168 0.01380 0.02683 0.04085 -1.77168 D22 -0.81211 0.00162 0.02333 0.02314 0.04696 -0.76515 D23 2.33514 0.00165 0.02613 0.02060 0.04721 2.38235 D24 -2.83536 -0.00051 -0.00487 0.02762 0.02206 -2.81330 D25 0.31189 -0.00048 -0.00207 0.02509 0.02231 0.33420 D26 -3.13640 0.00034 -0.00114 0.01070 0.00956 -3.12684 D27 0.00024 0.00038 0.00025 0.00893 0.00919 0.00943 D28 -0.00094 0.00036 -0.00422 0.01360 0.00937 0.00843 D29 3.13570 0.00040 -0.00283 0.01183 0.00900 -3.13849 Item Value Threshold Converged? Maximum Force 0.037787 0.000450 NO RMS Force 0.007823 0.000300 NO Maximum Displacement 1.149720 0.001800 NO RMS Displacement 0.252562 0.001200 NO Predicted change in Energy=-4.462629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908317 2.293219 -0.867403 2 1 0 -2.471792 2.690826 -1.687008 3 1 0 -2.053363 1.250768 -0.661270 4 6 0 -1.026887 3.065214 -0.279272 5 6 0 -0.406286 3.018161 1.138469 6 1 0 -0.995731 4.082156 -0.650058 7 6 0 1.145764 2.725199 1.229117 8 1 0 -0.610243 3.985895 1.562687 9 1 0 -0.928963 2.281465 1.735562 10 1 0 1.624395 3.551416 1.735840 11 1 0 1.278955 1.851666 1.854683 12 6 0 1.805333 2.495965 -0.124480 13 6 0 2.065523 3.548636 -0.839553 14 1 0 2.015107 1.495485 -0.420978 15 1 0 2.517740 3.472068 -1.811961 16 1 0 1.834501 4.530777 -0.488218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071143 0.000000 3 H 1.072489 1.816862 0.000000 4 C 1.311028 2.051740 2.119385 0.000000 5 C 2.608671 3.515221 3.012574 1.548338 0.000000 6 H 2.019987 2.278118 3.022494 1.082877 2.162951 7 C 3.729533 4.646684 3.997740 2.666695 1.582057 8 H 3.233495 3.962711 3.809134 2.100966 1.076136 9 H 2.781133 3.776491 2.841024 2.164119 1.082789 10 H 4.565084 5.406963 4.956312 3.365467 2.182860 11 H 4.214668 5.226458 4.218464 3.367992 2.171108 12 C 3.792656 4.557769 4.090012 2.893005 2.599805 13 C 4.167523 4.694810 4.719873 3.179718 3.209955 14 H 4.028515 4.812893 4.082901 3.426056 3.257846 15 H 4.676735 5.051869 5.210877 3.883174 4.178635 16 H 4.377115 4.833909 5.089587 3.221657 3.155194 6 7 8 9 10 6 H 0.000000 7 C 3.155729 0.000000 8 H 2.248134 2.187278 0.000000 9 H 2.989670 2.181256 1.742570 0.000000 10 H 3.583190 1.080968 2.283060 2.851738 0.000000 11 H 4.052530 1.082651 2.865181 2.252514 1.738563 12 C 3.261624 1.523090 3.301732 3.313932 2.146511 13 C 3.113169 2.409024 3.622386 4.147757 2.612901 14 H 3.975989 2.234002 4.126686 3.733092 3.005225 15 H 3.750560 3.418813 4.629962 5.087456 3.659407 16 H 2.870134 2.585287 3.237265 4.200159 2.439207 11 12 13 14 15 11 H 0.000000 12 C 2.146924 0.000000 13 C 3.279833 1.298901 0.000000 14 H 2.418143 1.064367 2.095990 0.000000 15 H 4.195779 2.075546 1.075146 2.468674 0.000000 16 H 3.602146 2.067272 1.068367 3.041404 1.827560 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 -2.317346 -0.659162 0.342794 2 1 0 -2.908553 -1.454499 -0.063728 3 1 0 -2.573231 -0.345835 1.336062 4 6 0 -1.286034 -0.230288 -0.343689 5 6 0 -0.529623 1.120533 -0.321959 6 1 0 -1.163226 -0.693700 -1.314663 7 6 0 0.972289 1.089927 0.174255 8 1 0 -0.560499 1.471999 -1.338613 9 1 0 -1.076736 1.829305 0.286927 10 1 0 1.604843 1.471358 -0.614971 11 1 0 1.057126 1.777209 1.006468 12 6 0 1.449084 -0.293506 0.596847 13 6 0 1.765731 -1.123196 -0.351042 14 1 0 1.495032 -0.515924 1.636701 15 1 0 2.098342 -2.123037 -0.137435 16 1 0 1.702291 -0.842727 -1.379983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4830712 2.3544841 1.9177017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0576362208 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) = -231.663080969 A.U. after 14 cycles Convg = 0.3799D-08 -V/T = 2.0015 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 0.007493705 -0.014034476 -0.007913220 2 1 0.001582243 -0.003682062 -0.006193823 3 1 -0.004804372 0.000886935 0.009144422 4 6 -0.012064129 0.037187996 0.027248345 5 6 0.003669431 -0.022847107 -0.017599731 6 1 0.006282109 -0.004734934 -0.004824518 7 6 -0.007713676 -0.011433886 0.001706443 8 1 -0.000511232 0.003375987 0.003628088 9 1 -0.001108735 0.000021545 -0.000917536 10 1 0.001899128 0.000673562 -0.001161992 11 1 0.001124801 -0.000076049 0.001085750 12 6 -0.012189263 0.006940439 0.029667560 13 6 0.015591312 0.004687777 -0.028866611 14 1 0.000864605 -0.004319299 -0.004969269 15 1 -0.000520647 0.002851924 -0.000150471 16 1 0.000404719 0.004501647 0.000116563 ------------------------------------------------------------------- Cartesian Forces: Max 0.037187996 RMS 0.011323931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028769008 RMS 0.007381321 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.25D-02 DEPred=-4.46D-02 R= 9.51D-01 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3326D+00 Trust test= 9.51D-01 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00577 0.00675 0.01462 0.01686 Eigenvalues --- 0.02447 0.02812 0.03069 0.03073 0.03908 Eigenvalues --- 0.04002 0.05477 0.05505 0.09491 0.10232 Eigenvalues --- 0.12695 0.13414 0.13836 0.15529 0.15999 Eigenvalues --- 0.16107 0.16142 0.16246 0.19704 0.22018 Eigenvalues --- 0.22640 0.26290 0.28894 0.30625 0.31346 Eigenvalues --- 0.31348 0.31358 0.31634 0.31820 0.33445 Eigenvalues --- 0.33869 0.33874 0.33883 0.34015 0.35872 Eigenvalues --- 0.54750 0.72097 RFO step: Lambda=-1.60865598D-02 EMin= 2.34915077D-03 Quartic linear search produced a step of 0.33640. Iteration 1 RMS(Cart)= 0.14141482 RMS(Int)= 0.02814845 Iteration 2 RMS(Cart)= 0.03466634 RMS(Int)= 0.00206538 Iteration 3 RMS(Cart)= 0.00185466 RMS(Int)= 0.00125796 Iteration 4 RMS(Cart)= 0.00000588 RMS(Int)= 0.00125795 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02417 0.00254 0.00176 0.00509 0.00684 2.03101 R2 2.02671 0.00155 -0.00261 0.00255 -0.00005 2.02666 R3 2.47748 0.00926 -0.01419 0.01215 -0.00204 2.47544 R4 2.92593 -0.01491 0.00324 -0.03400 -0.03076 2.89518 R5 2.04634 -0.00261 -0.01083 -0.00721 -0.01803 2.02831 R6 2.98965 -0.00138 -0.00627 -0.00632 -0.01259 2.97706 R7 2.03360 0.00456 0.00621 0.00662 0.01284 2.04644 R8 2.04618 0.00001 0.00300 -0.00267 0.00033 2.04650 R9 2.04273 0.00081 0.00086 0.00146 0.00232 2.04505 R10 2.04591 0.00083 0.00645 -0.00410 0.00235 2.04827 R11 2.87822 0.00333 0.00745 0.01496 0.02241 2.90064 R12 2.45457 0.02877 -0.01005 0.03663 0.02658 2.48114 R13 2.01136 0.00561 -0.01146 0.01950 0.00803 2.01939 R14 2.03173 -0.00029 0.00490 -0.00486 0.00004 2.03177 R15 2.01892 0.00409 -0.00275 0.00954 0.00680 2.02572 A1 2.02275 -0.00008 0.00536 0.00366 0.00847 2.03122 A2 2.06957 0.00607 -0.00299 0.03371 0.03017 2.09974 A3 2.18592 -0.00575 -0.00345 -0.03079 -0.03479 2.15113 A4 2.29474 -0.01927 -0.08456 -0.03479 -0.12523 2.16952 A5 2.00284 0.00734 0.06562 0.01633 0.07605 2.07889 A6 1.90767 0.01386 0.05720 0.05962 0.11082 2.01848 A7 2.03903 -0.00190 -0.01504 -0.00467 -0.01979 2.01923 A8 1.83140 0.00277 -0.01097 0.04937 0.03837 1.86977 A9 1.90935 -0.00152 0.01408 -0.02287 -0.00864 1.90071 A10 1.90696 -0.00135 0.00662 -0.01381 -0.00750 1.89946 A11 1.89228 0.00261 0.00599 0.00360 0.00955 1.90182 A12 1.87860 -0.00064 0.00010 -0.01173 -0.01159 1.86701 A13 1.89621 0.00148 0.00385 0.01026 0.01414 1.91035 A14 1.87885 -0.00192 -0.00846 -0.00205 -0.01038 1.86847 A15 1.98426 0.00391 -0.00966 0.01764 0.00798 1.99224 A16 1.86645 0.00025 -0.00004 -0.00734 -0.00740 1.85905 A17 1.91760 -0.00369 -0.00038 -0.01175 -0.01224 1.90536 A18 1.91644 -0.00017 0.01508 -0.00789 0.00711 1.92355 A19 2.04208 0.02859 -0.05154 0.12354 0.07198 2.11406 A20 2.06506 -0.01113 0.03375 -0.04066 -0.00693 2.05813 A21 2.17603 -0.01746 0.01778 -0.08281 -0.06504 2.11098 A22 2.12287 0.00267 0.00758 -0.00106 0.00652 2.12939 A23 2.11843 0.00048 -0.01528 0.01550 0.00022 2.11864 A24 2.04188 -0.00315 0.00769 -0.01441 -0.00672 2.03515 D1 2.74136 0.01069 0.20823 0.12144 0.33013 3.07149 D2 0.06553 0.00037 0.07945 -0.01292 0.06605 0.13158 D3 -0.51158 0.01332 0.19304 0.19583 0.38935 -0.12223 D4 3.09578 0.00301 0.06427 0.06146 0.12527 -3.06213 D5 1.99850 -0.00291 -0.05074 -0.03514 -0.08598 1.91252 D6 -2.17003 -0.00372 -0.06095 -0.01855 -0.07933 -2.24937 D7 -0.15882 -0.00372 -0.05970 -0.01723 -0.07703 -0.23585 D8 -1.58994 0.00622 0.07901 0.08656 0.16548 -1.42446 D9 0.52471 0.00541 0.06879 0.10314 0.17212 0.69683 D10 2.53592 0.00540 0.07005 0.10446 0.17443 2.71035 D11 2.11697 0.00096 -0.00869 0.04908 0.04045 2.15742 D12 -2.15086 0.00100 -0.01116 0.04466 0.03346 -2.11740 D13 -0.02399 0.00195 -0.00444 0.04461 0.04019 0.01620 D14 0.04258 -0.00035 0.01121 -0.00177 0.00954 0.05212 D15 2.05793 -0.00031 0.00874 -0.00619 0.00254 2.06048 D16 -2.09838 0.00064 0.01546 -0.00624 0.00928 -2.08911 D17 -2.00017 -0.00031 0.00437 0.01785 0.02220 -1.97797 D18 0.01518 -0.00026 0.00189 0.01343 0.01521 0.03038 D19 2.14205 0.00068 0.00861 0.01338 0.02194 2.16399 D20 1.36401 0.00233 0.01366 0.07906 0.09285 1.45685 D21 -1.77168 0.00200 0.01374 0.06856 0.08226 -1.68942 D22 -0.76515 0.00041 0.01580 0.06212 0.07806 -0.68709 D23 2.38235 0.00009 0.01588 0.05162 0.06747 2.44982 D24 -2.81330 0.00240 0.00742 0.08270 0.09011 -2.72319 D25 0.33420 0.00207 0.00751 0.07220 0.07952 0.41372 D26 -3.12684 0.00012 0.00322 -0.00501 -0.00166 -3.12850 D27 0.00943 0.00041 0.00309 0.00296 0.00617 0.01560 D28 0.00843 0.00050 0.00315 0.00646 0.00948 0.01791 D29 -3.13849 0.00080 0.00303 0.01442 0.01732 -3.12117 Item Value Threshold Converged? Maximum Force 0.028769 0.000450 NO RMS Force 0.007381 0.000300 NO Maximum Displacement 0.660966 0.001800 NO RMS Displacement 0.156643 0.001200 NO Predicted change in Energy=-1.652987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889301 2.259245 -0.786027 2 1 0 -2.324439 2.431291 -1.753588 3 1 0 -2.135099 1.329417 -0.311502 4 6 0 -1.062286 3.133283 -0.268272 5 6 0 -0.459166 3.024895 1.135904 6 1 0 -0.920137 4.074823 -0.763594 7 6 0 1.081000 2.698821 1.194436 8 1 0 -0.635295 3.970947 1.632591 9 1 0 -1.000195 2.269939 1.692807 10 1 0 1.590876 3.467327 1.760621 11 1 0 1.189966 1.778500 1.756545 12 6 0 1.746514 2.561538 -0.181907 13 6 0 2.159894 3.617144 -0.844242 14 1 0 1.867370 1.578657 -0.583504 15 1 0 2.617044 3.538292 -1.814179 16 1 0 2.058990 4.604798 -0.439932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074765 0.000000 3 H 1.072461 1.824716 0.000000 4 C 1.309949 2.071710 2.099221 0.000000 5 C 2.515020 3.490096 2.788975 1.532062 0.000000 6 H 2.058180 2.377677 3.036079 1.073334 2.218769 7 C 3.596964 4.512143 3.806102 2.630960 1.575393 8 H 3.217478 4.085334 3.606465 2.120680 1.082928 9 H 2.633486 3.695578 2.487941 2.143607 1.082964 10 H 4.478450 5.362157 4.769407 3.356675 2.188308 11 H 4.022148 5.009811 3.941389 3.317825 2.158317 12 C 3.698039 4.365753 4.074535 2.867701 2.610814 13 C 4.271213 4.726774 4.895352 3.308823 3.336347 14 H 3.823192 4.434787 4.019436 3.331534 3.234307 15 H 4.795852 5.064323 5.451608 4.011400 4.292976 16 H 4.605475 5.065992 5.323063 3.455024 3.364590 6 7 8 9 10 6 H 0.000000 7 C 3.119585 0.000000 8 H 2.415290 2.180815 0.000000 9 H 3.049249 2.182587 1.740748 0.000000 10 H 3.611910 1.082193 2.286015 2.855168 0.000000 11 H 4.009580 1.083896 2.855480 2.245524 1.735766 12 C 3.120804 1.534951 3.309358 3.338262 2.148975 13 C 3.114894 2.482647 3.751394 4.270566 2.670494 14 H 3.746127 2.243705 4.110652 3.725908 3.022986 15 H 3.728705 3.480791 4.758690 5.195391 3.719846 16 H 3.043161 2.694508 3.457787 4.399858 2.520992 11 12 13 14 15 11 H 0.000000 12 C 2.163444 0.000000 13 C 3.329484 1.312964 0.000000 14 H 2.444308 1.068617 2.075809 0.000000 15 H 4.228888 2.091933 1.075166 2.432436 0.000000 16 H 3.683432 2.083058 1.071965 3.035599 1.826859 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 -2.244357 -0.745594 0.340105 2 1 0 -2.675856 -1.718244 0.188844 3 1 0 -2.623450 -0.179689 1.168484 4 6 0 -1.269974 -0.327783 -0.429297 5 6 0 -0.648694 1.070586 -0.353205 6 1 0 -0.991834 -0.913877 -1.284387 7 6 0 0.818737 1.135964 0.216212 8 1 0 -0.652437 1.476339 -1.357239 9 1 0 -1.287801 1.706259 0.247022 10 1 0 1.464699 1.617176 -0.506498 11 1 0 0.793787 1.782506 1.085805 12 6 0 1.409274 -0.231045 0.588535 13 6 0 1.968221 -0.998652 -0.318235 14 1 0 1.355499 -0.537735 1.610783 15 1 0 2.375616 -1.963553 -0.075380 16 1 0 2.042534 -0.690039 -1.342121 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5444195 2.3300206 1.9120636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7976582232 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) = -231.678322671 A.U. after 13 cycles Convg = 0.6643D-08 -V/T = 2.0019 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 -0.000001102 -0.005518450 -0.010440028 2 1 -0.002065656 -0.001410488 0.001016173 3 1 0.000080334 -0.000579562 0.001794743 4 6 -0.004168237 0.008585705 0.021285429 5 6 -0.002539544 -0.000019215 -0.009915395 6 1 0.007411401 -0.002273366 -0.003568105 7 6 -0.000190514 -0.006179882 -0.006068526 8 1 0.000335419 0.000666368 0.001734224 9 1 -0.000090796 -0.000439942 -0.000858545 10 1 0.000016486 0.001444163 -0.001296362 11 1 0.003070366 -0.000486043 -0.002147254 12 6 -0.005026874 0.008304270 0.016051757 13 6 0.005571254 -0.001650872 -0.006695954 14 1 -0.002220630 -0.003547888 -0.001741472 15 1 -0.000434671 0.000684022 0.000970766 16 1 0.000252766 0.002421179 -0.000121453 ------------------------------------------------------------------- Cartesian Forces: Max 0.021285429 RMS 0.005454794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009898206 RMS 0.003028732 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.52D-02 DEPred=-1.65D-02 R= 9.22D-01 SS= 1.41D+00 RLast= 6.97D-01 DXNew= 2.4000D+00 2.0907D+00 Trust test= 9.22D-01 RLast= 6.97D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00576 0.00677 0.01411 0.01650 Eigenvalues --- 0.02699 0.03069 0.03073 0.03589 0.03941 Eigenvalues --- 0.04055 0.05469 0.05532 0.09573 0.10069 Eigenvalues --- 0.12895 0.13189 0.13899 0.15578 0.15939 Eigenvalues --- 0.16011 0.16123 0.16267 0.19624 0.20493 Eigenvalues --- 0.22067 0.24680 0.29609 0.30564 0.31331 Eigenvalues --- 0.31348 0.31360 0.31543 0.31818 0.33396 Eigenvalues --- 0.33852 0.33874 0.33880 0.33958 0.34867 Eigenvalues --- 0.54850 0.66694 RFO step: Lambda=-5.15492957D-03 EMin= 2.36531065D-03 Quartic linear search produced a step of 0.27409. Iteration 1 RMS(Cart)= 0.12966586 RMS(Int)= 0.00909248 Iteration 2 RMS(Cart)= 0.01154752 RMS(Int)= 0.00176093 Iteration 3 RMS(Cart)= 0.00006794 RMS(Int)= 0.00175983 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00175983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 -0.00030 0.00188 -0.00346 -0.00159 2.02942 R2 2.02666 0.00128 -0.00001 0.00281 0.00279 2.02945 R3 2.47544 0.00928 -0.00056 0.01445 0.01389 2.48934 R4 2.89518 -0.00983 -0.00843 -0.01984 -0.02827 2.86691 R5 2.02831 0.00063 -0.00494 0.00481 -0.00014 2.02817 R6 2.97706 0.00077 -0.00345 0.00261 -0.00084 2.97622 R7 2.04644 0.00132 0.00352 -0.00048 0.00304 2.04948 R8 2.04650 -0.00009 0.00009 -0.00038 -0.00029 2.04622 R9 2.04505 0.00036 0.00063 0.00102 0.00165 2.04670 R10 2.04827 -0.00039 0.00064 -0.00337 -0.00273 2.04554 R11 2.90064 -0.00895 0.00614 -0.03890 -0.03276 2.86788 R12 2.48114 0.00582 0.00728 -0.00506 0.00223 2.48337 R13 2.01939 0.00367 0.00220 0.00907 0.01127 2.03066 R14 2.03177 -0.00111 0.00001 -0.00431 -0.00430 2.02747 R15 2.02572 0.00216 0.00186 0.00376 0.00562 2.03134 A1 2.03122 -0.00068 0.00232 -0.00297 -0.00103 2.03019 A2 2.09974 0.00402 0.00827 0.01847 0.02635 2.12609 A3 2.15113 -0.00328 -0.00953 -0.01434 -0.02426 2.12687 A4 2.16952 -0.00065 -0.03432 0.03661 -0.00607 2.16344 A5 2.07889 0.00139 0.02084 -0.00092 0.01156 2.09045 A6 2.01848 0.00003 0.03037 -0.01134 0.01067 2.02916 A7 2.01923 -0.00259 -0.00542 -0.01465 -0.02015 1.99908 A8 1.86977 0.00269 0.01052 0.02787 0.03847 1.90824 A9 1.90071 -0.00065 -0.00237 -0.00917 -0.01174 1.88898 A10 1.89946 -0.00072 -0.00206 -0.00521 -0.00707 1.89239 A11 1.90182 0.00166 0.00262 -0.00095 0.00136 1.90318 A12 1.86701 -0.00025 -0.00318 0.00381 0.00067 1.86767 A13 1.91035 0.00003 0.00388 -0.00326 0.00059 1.91094 A14 1.86847 0.00140 -0.00285 0.02190 0.01906 1.88753 A15 1.99224 0.00185 0.00219 0.00077 0.00298 1.99522 A16 1.85905 0.00067 -0.00203 0.01169 0.00947 1.86853 A17 1.90536 -0.00155 -0.00336 -0.00612 -0.00953 1.89583 A18 1.92355 -0.00242 0.00195 -0.02374 -0.02181 1.90174 A19 2.11406 0.00990 0.01973 0.01766 0.03738 2.15144 A20 2.05813 -0.00586 -0.00190 -0.01480 -0.01671 2.04143 A21 2.11098 -0.00403 -0.01783 -0.00283 -0.02066 2.09032 A22 2.12939 0.00006 0.00179 -0.00824 -0.00645 2.12293 A23 2.11864 0.00111 0.00006 0.00914 0.00920 2.12784 A24 2.03515 -0.00117 -0.00184 -0.00090 -0.00274 2.03241 D1 3.07149 0.00117 0.09048 0.00770 0.09805 -3.11364 D2 0.13158 -0.00358 0.01810 -0.13990 -0.12167 0.00991 D3 -0.12223 0.00283 0.10672 0.03528 0.14188 0.01965 D4 -3.06213 -0.00191 0.03434 -0.11231 -0.07785 -3.13998 D5 1.91252 -0.00135 -0.02357 -0.02583 -0.04925 1.86327 D6 -2.24937 -0.00196 -0.02174 -0.02116 -0.04302 -2.29238 D7 -0.23585 -0.00116 -0.02111 -0.00667 -0.02795 -0.26380 D8 -1.42446 0.00339 0.04536 0.11801 0.16360 -1.26086 D9 0.69683 0.00279 0.04718 0.12268 0.16983 0.86667 D10 2.71035 0.00358 0.04781 0.13717 0.18490 2.89525 D11 2.15742 0.00063 0.01109 0.04507 0.05613 2.21356 D12 -2.11740 0.00217 0.00917 0.06884 0.07803 -2.03937 D13 0.01620 0.00131 0.01102 0.05499 0.06600 0.08220 D14 0.05212 -0.00056 0.00261 0.02271 0.02529 0.07741 D15 2.06048 0.00099 0.00070 0.04648 0.04719 2.10766 D16 -2.08911 0.00012 0.00254 0.03264 0.03516 -2.05395 D17 -1.97797 -0.00078 0.00608 0.02157 0.02765 -1.95033 D18 0.03038 0.00076 0.00417 0.04534 0.04955 0.07993 D19 2.16399 -0.00010 0.00601 0.03149 0.03751 2.20150 D20 1.45685 0.00111 0.02545 0.15289 0.17836 1.63522 D21 -1.68942 0.00112 0.02255 0.16086 0.18339 -1.50603 D22 -0.68709 0.00094 0.02140 0.16124 0.18271 -0.50438 D23 2.44982 0.00094 0.01849 0.16921 0.18773 2.63756 D24 -2.72319 0.00242 0.02470 0.16431 0.18896 -2.53423 D25 0.41372 0.00243 0.02179 0.17227 0.19399 0.60771 D26 -3.12850 0.00003 -0.00046 0.00066 0.00023 -3.12827 D27 0.01560 -0.00002 0.00169 -0.00311 -0.00139 0.01422 D28 0.01791 0.00002 0.00260 -0.00751 -0.00494 0.01297 D29 -3.12117 -0.00003 0.00475 -0.01128 -0.00656 -3.12773 Item Value Threshold Converged? Maximum Force 0.009898 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.553676 0.001800 NO RMS Displacement 0.130002 0.001200 NO Predicted change in Energy=-4.503415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909130 2.196375 -0.747043 2 1 0 -2.306056 2.271474 -1.742094 3 1 0 -2.191861 1.325336 -0.186066 4 6 0 -1.111996 3.117666 -0.245965 5 6 0 -0.496419 3.043603 1.138657 6 1 0 -0.852270 3.975835 -0.835864 7 6 0 1.043883 2.715394 1.152987 8 1 0 -0.650701 3.986895 1.651122 9 1 0 -1.024396 2.285912 1.704015 10 1 0 1.567469 3.464077 1.734681 11 1 0 1.181962 1.767619 1.657327 12 6 0 1.679402 2.638958 -0.223032 13 6 0 2.271716 3.659649 -0.801237 14 1 0 1.630004 1.693159 -0.730716 15 1 0 2.702144 3.579527 -1.780728 16 1 0 2.351983 4.617437 -0.319888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073925 0.000000 3 H 1.073938 1.824676 0.000000 4 C 1.317300 2.092898 2.093358 0.000000 5 C 2.503880 3.488509 2.753517 1.517102 0.000000 6 H 2.071550 2.416525 3.040048 1.073263 2.212334 7 C 3.549617 4.449792 3.767673 2.601289 1.574947 8 H 3.246660 4.146901 3.582503 2.137122 1.084538 9 H 2.607385 3.676755 2.420349 2.121770 1.082813 10 H 4.455644 5.339893 4.732446 3.349999 2.188990 11 H 3.939502 4.896550 3.869934 3.272215 2.171202 12 C 3.653495 4.280942 4.088233 2.832241 2.598486 13 C 4.429851 4.875268 5.074542 3.471539 3.435881 14 H 3.574767 4.104863 3.877962 3.127742 3.136867 15 H 4.923968 5.176347 5.619218 4.137207 4.363580 16 H 4.919460 5.405880 5.612696 3.775437 3.566189 6 7 8 9 10 6 H 0.000000 7 C 3.023183 0.000000 8 H 2.495167 2.176343 0.000000 9 H 3.055561 2.183086 1.742351 0.000000 10 H 3.567175 1.083068 2.280483 2.847240 0.000000 11 H 3.902605 1.082452 2.878173 2.266897 1.741428 12 C 2.927826 1.517614 3.280056 3.338962 2.127437 13 C 3.140137 2.493629 3.829058 4.362086 2.639146 14 H 3.373922 2.221900 4.016964 3.650358 3.036156 15 H 3.699147 3.478971 4.815093 5.263456 3.695797 16 H 3.308341 2.738294 3.646722 4.575164 2.483335 11 12 13 14 15 11 H 0.000000 12 C 2.131297 0.000000 13 C 3.288143 1.314142 0.000000 14 H 2.430851 1.074579 2.069747 0.000000 15 H 4.173031 2.087364 1.072889 2.410476 0.000000 16 H 3.660573 2.091919 1.074940 3.039973 1.825903 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 -2.252101 -0.789849 0.293754 2 1 0 -2.627911 -1.790552 0.190435 3 1 0 -2.702296 -0.189031 1.061663 4 6 0 -1.285785 -0.328255 -0.473348 5 6 0 -0.694781 1.063247 -0.346719 6 1 0 -0.860762 -0.957512 -1.231823 7 6 0 0.748737 1.106096 0.281674 8 1 0 -0.656219 1.527468 -1.326124 9 1 0 -1.362575 1.660892 0.261026 10 1 0 1.412659 1.654486 -0.375223 11 1 0 0.695380 1.657508 1.211621 12 6 0 1.353435 -0.259339 0.552008 13 6 0 2.136861 -0.882226 -0.299594 14 1 0 1.114819 -0.720304 1.492908 15 1 0 2.540649 -1.853096 -0.086390 16 1 0 2.408069 -0.447905 -1.244743 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8097661 2.2531144 1.8736757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7594388643 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) = -231.682757338 A.U. after 13 cycles Convg = 0.3454D-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 0.000618778 0.001538027 0.000021609 2 1 -0.000669748 0.000496543 0.000698837 3 1 -0.000029926 -0.000705107 0.000173791 4 6 0.001859100 -0.002382328 0.001735466 5 6 -0.003727284 -0.000618307 -0.001620875 6 1 0.001202550 0.000004126 -0.000340497 7 6 0.001509181 -0.001326785 -0.002726662 8 1 -0.000493883 0.000445998 -0.000965718 9 1 0.000515798 -0.000133138 0.001195217 10 1 -0.001183539 0.000500811 0.000377397 11 1 0.000760948 -0.000719886 0.000378211 12 6 -0.001410066 0.001095941 0.003868085 13 6 0.002873264 0.000858133 -0.002177999 14 1 -0.002555891 0.000325427 -0.000090117 15 1 0.000619862 0.000540934 -0.000383275 16 1 0.000110858 0.000079610 -0.000143470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868085 RMS 0.001384889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003962938 RMS 0.001084907 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.43D-03 DEPred=-4.50D-03 R= 9.85D-01 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 3.5161D+00 1.8601D+00 Trust test= 9.85D-01 RLast= 6.20D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00546 0.00663 0.01406 0.02265 Eigenvalues --- 0.02681 0.03071 0.03074 0.03765 0.03943 Eigenvalues --- 0.04177 0.05451 0.05556 0.09643 0.09926 Eigenvalues --- 0.12734 0.13124 0.13682 0.15392 0.15936 Eigenvalues --- 0.16018 0.16120 0.16237 0.18868 0.19959 Eigenvalues --- 0.22084 0.24637 0.29517 0.30523 0.31305 Eigenvalues --- 0.31348 0.31381 0.31499 0.31820 0.32949 Eigenvalues --- 0.33832 0.33874 0.33891 0.33910 0.34485 Eigenvalues --- 0.55533 0.65530 RFO step: Lambda=-2.73073801D-03 EMin= 2.07739544D-03 Quartic linear search produced a step of 0.37668. Iteration 1 RMS(Cart)= 0.14055684 RMS(Int)= 0.03130454 Iteration 2 RMS(Cart)= 0.05219865 RMS(Int)= 0.00173340 Iteration 3 RMS(Cart)= 0.00232460 RMS(Int)= 0.00051802 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00051802 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02942 -0.00037 -0.00060 -0.00073 -0.00132 2.02810 R2 2.02945 0.00067 0.00105 0.00184 0.00290 2.03234 R3 2.48934 -0.00122 0.00523 -0.00694 -0.00171 2.48763 R4 2.86691 -0.00335 -0.01065 -0.00584 -0.01649 2.85042 R5 2.02817 0.00048 -0.00005 0.00150 0.00145 2.02963 R6 2.97622 0.00042 -0.00032 -0.00102 -0.00133 2.97488 R7 2.04948 0.00000 0.00115 0.00016 0.00131 2.05079 R8 2.04622 0.00047 -0.00011 0.00302 0.00292 2.04914 R9 2.04670 -0.00002 0.00062 0.00067 0.00129 2.04799 R10 2.04554 0.00090 -0.00103 0.00497 0.00395 2.04949 R11 2.86788 -0.00127 -0.01234 0.00076 -0.01158 2.85630 R12 2.48337 0.00396 0.00084 0.00360 0.00444 2.48780 R13 2.03066 -0.00013 0.00424 -0.00322 0.00102 2.03168 R14 2.02747 0.00056 -0.00162 0.00350 0.00188 2.02934 R15 2.03134 0.00001 0.00212 -0.00119 0.00093 2.03228 A1 2.03019 -0.00006 -0.00039 0.00091 0.00033 2.03052 A2 2.12609 -0.00010 0.00993 -0.00601 0.00372 2.12981 A3 2.12687 0.00016 -0.00914 0.00517 -0.00417 2.12271 A4 2.16344 0.00041 -0.00229 0.00410 -0.00064 2.16280 A5 2.09045 0.00023 0.00436 -0.00218 -0.00028 2.09017 A6 2.02916 -0.00064 0.00402 -0.00092 0.00064 2.02980 A7 1.99908 -0.00221 -0.00759 -0.01372 -0.02136 1.97772 A8 1.90824 0.00021 0.01449 -0.00941 0.00500 1.91323 A9 1.88898 0.00119 -0.00442 0.01645 0.01195 1.90093 A10 1.89239 0.00076 -0.00266 0.00189 -0.00075 1.89164 A11 1.90318 0.00040 0.00051 0.00355 0.00402 1.90720 A12 1.86767 -0.00025 0.00025 0.00222 0.00243 1.87011 A13 1.91094 0.00000 0.00022 -0.00277 -0.00255 1.90839 A14 1.88753 -0.00019 0.00718 -0.00678 0.00040 1.88792 A15 1.99522 -0.00059 0.00112 -0.00724 -0.00611 1.98911 A16 1.86853 -0.00001 0.00357 0.00014 0.00363 1.87216 A17 1.89583 0.00033 -0.00359 0.00759 0.00397 1.89981 A18 1.90174 0.00048 -0.00822 0.00948 0.00125 1.90299 A19 2.15144 0.00347 0.01408 0.01013 0.02419 2.17563 A20 2.04143 -0.00281 -0.00629 -0.00753 -0.01384 2.02759 A21 2.09032 -0.00065 -0.00778 -0.00260 -0.01040 2.07992 A22 2.12293 0.00078 -0.00243 0.00556 0.00312 2.12605 A23 2.12784 -0.00019 0.00347 -0.00381 -0.00036 2.12749 A24 2.03241 -0.00059 -0.00103 -0.00175 -0.00279 2.02962 D1 -3.11364 -0.00107 0.03694 -0.04491 -0.00797 -3.12161 D2 0.00991 -0.00069 -0.04583 0.02393 -0.02190 -0.01199 D3 0.01965 -0.00041 0.05344 -0.03408 0.01937 0.03902 D4 -3.13998 -0.00003 -0.02932 0.03477 0.00544 -3.13454 D5 1.86327 0.00088 -0.01855 0.09454 0.07605 1.93933 D6 -2.29238 0.00049 -0.01620 0.08032 0.06409 -2.22829 D7 -0.26380 0.00096 -0.01053 0.08698 0.07649 -0.18730 D8 -1.26086 0.00050 0.06163 0.02792 0.08955 -1.17131 D9 0.86667 0.00011 0.06397 0.01370 0.07759 0.94426 D10 2.89525 0.00059 0.06965 0.02036 0.08999 2.98525 D11 2.21356 0.00026 0.02114 0.05622 0.07737 2.29093 D12 -2.03937 0.00015 0.02939 0.05112 0.08053 -1.95883 D13 0.08220 0.00024 0.02486 0.05351 0.07839 0.16059 D14 0.07741 0.00093 0.00953 0.07637 0.08586 0.16327 D15 2.10766 0.00082 0.01778 0.07127 0.08902 2.19668 D16 -2.05395 0.00091 0.01324 0.07366 0.08687 -1.96707 D17 -1.95033 0.00059 0.01041 0.07077 0.08119 -1.86913 D18 0.07993 0.00048 0.01866 0.06567 0.08436 0.16429 D19 2.20150 0.00057 0.01413 0.06807 0.08221 2.28371 D20 1.63522 0.00126 0.06719 0.22568 0.29287 1.92809 D21 -1.50603 0.00136 0.06908 0.23320 0.30228 -1.20375 D22 -0.50438 0.00142 0.06882 0.22856 0.29741 -0.20697 D23 2.63756 0.00152 0.07072 0.23607 0.30681 2.94437 D24 -2.53423 0.00098 0.07118 0.21904 0.29019 -2.24404 D25 0.60771 0.00108 0.07307 0.22656 0.29960 0.90731 D26 -3.12827 -0.00015 0.00009 -0.00386 -0.00377 -3.13204 D27 0.01422 0.00006 -0.00052 0.00427 0.00375 0.01796 D28 0.01297 -0.00025 -0.00186 -0.01158 -0.01344 -0.00047 D29 -3.12773 -0.00004 -0.00247 -0.00345 -0.00592 -3.13365 Item Value Threshold Converged? Maximum Force 0.003963 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.784219 0.001800 NO RMS Displacement 0.181309 0.001200 NO Predicted change in Energy=-2.372881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980139 2.108973 -0.687620 2 1 0 -2.389261 2.126670 -1.679646 3 1 0 -2.300493 1.301439 -0.053666 4 6 0 -1.147930 3.034517 -0.259023 5 6 0 -0.528685 3.037971 1.116376 6 1 0 -0.852790 3.831463 -0.915768 7 6 0 1.020803 2.760240 1.102756 8 1 0 -0.699997 3.998890 1.590726 9 1 0 -1.021360 2.288317 1.725571 10 1 0 1.524156 3.504087 1.709257 11 1 0 1.195522 1.795296 1.565991 12 6 0 1.632693 2.761548 -0.279339 13 6 0 2.454669 3.684305 -0.733233 14 1 0 1.354999 1.945338 -0.921656 15 1 0 2.856574 3.644506 -1.728278 16 1 0 2.766974 4.515357 -0.126293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073225 0.000000 3 H 1.075470 1.825568 0.000000 4 C 1.316396 2.093624 2.091443 0.000000 5 C 2.494825 3.479936 2.742963 1.508376 0.000000 6 H 2.071216 2.418796 3.039751 1.074032 2.205512 7 C 3.554609 4.446539 3.807416 2.575475 1.574241 8 H 3.225121 4.129668 3.541448 2.133595 1.085229 9 H 2.602866 3.673253 2.403289 2.124017 1.084356 10 H 4.468942 5.356937 4.752631 3.351815 2.186991 11 H 3.906658 4.847127 3.884496 3.218402 2.172391 12 C 3.693928 4.305816 4.201524 2.794063 2.587660 13 C 4.706514 5.175479 5.362036 3.691317 3.569202 14 H 3.347341 3.824515 3.811907 2.808922 2.982563 15 H 5.180215 5.461225 5.906745 4.308927 4.463174 16 H 5.351715 5.891137 6.001147 4.187717 3.819458 6 7 8 9 10 6 H 0.000000 7 C 2.955048 0.000000 8 H 2.516722 2.175666 0.000000 9 H 3.063721 2.186559 1.745714 0.000000 10 H 3.556375 1.083752 2.281608 2.820995 0.000000 11 H 3.807977 1.084541 2.906790 2.276642 1.745993 12 C 2.779818 1.511488 3.235676 3.359704 2.125478 13 C 3.315760 2.506137 3.930861 4.480768 2.619941 14 H 2.903762 2.207712 3.840852 3.573867 3.062681 15 H 3.801909 3.488084 4.877558 5.367187 3.689404 16 H 3.767449 2.764075 3.903175 4.768708 2.436494 11 12 13 14 15 11 H 0.000000 12 C 2.128381 0.000000 13 C 3.231136 1.316489 0.000000 14 H 2.497265 1.075120 2.066103 0.000000 15 H 4.126849 2.092110 1.073883 2.406770 0.000000 16 H 3.568195 2.094244 1.075434 3.038300 1.825586 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 -2.336531 -0.774872 0.241772 2 1 0 -2.718100 -1.771464 0.127666 3 1 0 -2.845774 -0.147255 0.951282 4 6 0 -1.314735 -0.333759 -0.461258 5 6 0 -0.728563 1.048657 -0.317991 6 1 0 -0.832219 -0.984489 -1.166434 7 6 0 0.711813 1.051914 0.317257 8 1 0 -0.674129 1.524123 -1.291999 9 1 0 -1.391314 1.649728 0.294628 10 1 0 1.369091 1.666557 -0.286662 11 1 0 0.648573 1.513994 1.296396 12 6 0 1.323182 -0.323059 0.459649 13 6 0 2.344890 -0.764501 -0.243477 14 1 0 0.868551 -0.971161 1.187082 15 1 0 2.737906 -1.754993 -0.110477 16 1 0 2.837073 -0.151328 -0.977189 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4114453 2.1029896 1.7738125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0786600771 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) = -231.684975868 A.U. after 13 cycles Convg = 0.4227D-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 -0.002118351 0.000548415 0.001028586 2 1 -0.000165712 0.000271011 -0.000076487 3 1 0.000633501 -0.000375502 -0.000887468 4 6 -0.000711164 -0.002359674 -0.001220750 5 6 -0.000105708 0.000325812 0.001063280 6 1 0.000619812 0.000544771 0.000326247 7 6 0.001647058 0.000268828 0.000588738 8 1 -0.000455908 0.000313612 -0.001504907 9 1 0.000849814 0.000850686 0.000232534 10 1 -0.000635322 -0.000537893 0.000584454 11 1 0.000781883 -0.000424221 -0.000775603 12 6 0.000208840 0.000277379 -0.001574194 13 6 0.001114529 0.000556298 0.001358237 14 1 -0.001329012 -0.000053639 0.000874249 15 1 0.000135300 -0.000240113 0.000442482 16 1 -0.000469559 0.000034232 -0.000459397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359674 RMS 0.000862954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003056926 RMS 0.000792858 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 Update second derivatives using D2CorX and points 7 8 DE= -2.22D-03 DEPred=-2.37D-03 R= 9.35D-01 SS= 1.41D+00 RLast= 7.98D-01 DXNew= 3.5161D+00 2.3941D+00 Trust test= 9.35D-01 RLast= 7.98D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00484 0.00670 0.01419 0.02261 Eigenvalues --- 0.02740 0.03069 0.03089 0.03697 0.03986 Eigenvalues --- 0.04284 0.05472 0.05601 0.09517 0.09819 Eigenvalues --- 0.12522 0.13080 0.13566 0.15699 0.15946 Eigenvalues --- 0.16017 0.16115 0.16232 0.19805 0.20632 Eigenvalues --- 0.22088 0.24883 0.29538 0.30724 0.31328 Eigenvalues --- 0.31351 0.31434 0.31504 0.31816 0.32797 Eigenvalues --- 0.33840 0.33875 0.33905 0.33929 0.34495 Eigenvalues --- 0.55678 0.65178 RFO step: Lambda=-8.64800873D-04 EMin= 2.64235626D-03 Quartic linear search produced a step of 0.29401. Iteration 1 RMS(Cart)= 0.11879523 RMS(Int)= 0.00417304 Iteration 2 RMS(Cart)= 0.00638699 RMS(Int)= 0.00003349 Iteration 3 RMS(Cart)= 0.00001622 RMS(Int)= 0.00003111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 0.00014 -0.00039 0.00069 0.00030 2.02840 R2 2.03234 -0.00043 0.00085 -0.00159 -0.00074 2.03161 R3 2.48763 0.00071 -0.00050 0.00213 0.00163 2.48926 R4 2.85042 0.00147 -0.00485 0.00807 0.00322 2.85364 R5 2.02963 0.00038 0.00043 0.00213 0.00255 2.03218 R6 2.97488 0.00144 -0.00039 0.00570 0.00531 2.98019 R7 2.05079 -0.00031 0.00038 -0.00125 -0.00087 2.04992 R8 2.04914 -0.00084 0.00086 -0.00308 -0.00223 2.04691 R9 2.04799 -0.00034 0.00038 -0.00098 -0.00060 2.04739 R10 2.04949 0.00017 0.00116 0.00073 0.00189 2.05137 R11 2.85630 -0.00072 -0.00340 -0.00236 -0.00576 2.85054 R12 2.48780 0.00027 0.00130 -0.00029 0.00101 2.48882 R13 2.03168 -0.00014 0.00030 -0.00052 -0.00022 2.03146 R14 2.02934 -0.00035 0.00055 -0.00115 -0.00060 2.02874 R15 2.03228 -0.00037 0.00027 -0.00134 -0.00107 2.03121 A1 2.03052 -0.00019 0.00010 -0.00133 -0.00135 2.02917 A2 2.12981 -0.00051 0.00109 -0.00422 -0.00324 2.12657 A3 2.12271 0.00071 -0.00122 0.00605 0.00472 2.12743 A4 2.16280 0.00178 -0.00019 0.01651 0.01629 2.17909 A5 2.09017 -0.00007 -0.00008 -0.00604 -0.00615 2.08402 A6 2.02980 -0.00169 0.00019 -0.01002 -0.00986 2.01994 A7 1.97772 0.00306 -0.00628 0.01911 0.01282 1.99054 A8 1.91323 -0.00161 0.00147 -0.01422 -0.01276 1.90047 A9 1.90093 -0.00061 0.00351 0.00031 0.00380 1.90472 A10 1.89164 -0.00040 -0.00022 -0.00209 -0.00229 1.88936 A11 1.90720 -0.00108 0.00118 -0.00484 -0.00370 1.90351 A12 1.87011 0.00052 0.00071 0.00082 0.00151 1.87162 A13 1.90839 -0.00046 -0.00075 -0.00396 -0.00471 1.90369 A14 1.88792 0.00032 0.00012 0.00423 0.00435 1.89227 A15 1.98911 0.00071 -0.00180 0.00431 0.00251 1.99162 A16 1.87216 0.00001 0.00107 -0.00179 -0.00072 1.87144 A17 1.89981 0.00004 0.00117 0.00144 0.00261 1.90242 A18 1.90299 -0.00066 0.00037 -0.00460 -0.00424 1.89875 A19 2.17563 -0.00097 0.00711 -0.00504 0.00203 2.17766 A20 2.02759 -0.00096 -0.00407 -0.00540 -0.00952 2.01807 A21 2.07992 0.00193 -0.00306 0.01061 0.00751 2.08743 A22 2.12605 -0.00015 0.00092 -0.00104 -0.00012 2.12593 A23 2.12749 0.00018 -0.00010 0.00088 0.00077 2.12826 A24 2.02962 -0.00003 -0.00082 0.00020 -0.00063 2.02899 D1 -3.12161 -0.00055 -0.00234 -0.01043 -0.01278 -3.13439 D2 -0.01199 0.00012 -0.00644 0.00656 0.00012 -0.01187 D3 0.03902 -0.00118 0.00570 -0.04314 -0.03745 0.00157 D4 -3.13454 -0.00051 0.00160 -0.02616 -0.02455 3.12409 D5 1.93933 0.00052 0.02236 0.03771 0.06010 1.99942 D6 -2.22829 0.00091 0.01884 0.03774 0.05656 -2.17174 D7 -0.18730 0.00028 0.02249 0.03086 0.05334 -0.13397 D8 -1.17131 -0.00016 0.02633 0.02122 0.04758 -1.12373 D9 0.94426 0.00024 0.02281 0.02125 0.04404 0.98830 D10 2.98525 -0.00039 0.02646 0.01437 0.04082 3.02607 D11 2.29093 0.00036 0.02275 0.08119 0.10395 2.39488 D12 -1.95883 0.00030 0.02368 0.07927 0.10295 -1.85588 D13 0.16059 0.00016 0.02305 0.07928 0.10234 0.26293 D14 0.16327 0.00068 0.02524 0.08818 0.11342 0.27669 D15 2.19668 0.00062 0.02617 0.08626 0.11242 2.30911 D16 -1.96707 0.00048 0.02554 0.08627 0.11181 -1.85526 D17 -1.86913 0.00087 0.02387 0.09102 0.11489 -1.75424 D18 0.16429 0.00081 0.02480 0.08909 0.11389 0.27817 D19 2.28371 0.00067 0.02417 0.08911 0.11328 2.39699 D20 1.92809 0.00029 0.08611 0.04501 0.13110 2.05919 D21 -1.20375 0.00007 0.08887 0.02537 0.11428 -1.08947 D22 -0.20697 0.00036 0.08744 0.04610 0.13351 -0.07346 D23 2.94437 0.00014 0.09021 0.02646 0.11670 3.06107 D24 -2.24404 0.00070 0.08532 0.04999 0.13527 -2.10877 D25 0.90731 0.00048 0.08809 0.03035 0.11846 1.02576 D26 -3.13204 -0.00043 -0.00111 -0.02235 -0.02350 3.12765 D27 0.01796 -0.00057 0.00110 -0.02799 -0.02693 -0.00896 D28 -0.00047 -0.00022 -0.00395 -0.00225 -0.00615 -0.00662 D29 -3.13365 -0.00036 -0.00174 -0.00788 -0.00958 3.13995 Item Value Threshold Converged? Maximum Force 0.003057 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.347068 0.001800 NO RMS Displacement 0.116363 0.001200 NO Predicted change in Energy=-7.001326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075227 2.060413 -0.635368 2 1 0 -2.505931 2.047975 -1.618469 3 1 0 -2.405553 1.290610 0.038490 4 6 0 -1.186997 2.964785 -0.277136 5 6 0 -0.532163 3.040421 1.081471 6 1 0 -0.872950 3.707300 -0.988821 7 6 0 1.021819 2.772393 1.061738 8 1 0 -0.701422 4.027446 1.498437 9 1 0 -1.005909 2.326495 1.744154 10 1 0 1.513053 3.489764 1.708184 11 1 0 1.205156 1.786582 1.477621 12 6 0 1.642002 2.843443 -0.311475 13 6 0 2.567962 3.707143 -0.673657 14 1 0 1.285127 2.118862 -1.020877 15 1 0 2.986133 3.707008 -1.662432 16 1 0 2.950634 4.448278 0.004298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.075079 1.824607 0.000000 4 C 1.317259 2.092678 2.094602 0.000000 5 C 2.507788 3.488608 2.767533 1.510080 0.000000 6 H 2.069453 2.411731 3.040498 1.075383 2.201584 7 C 3.602607 4.489244 3.871640 2.590071 1.577050 8 H 3.210870 4.109703 3.539178 2.125486 1.084771 9 H 2.622283 3.692543 2.437489 2.127398 1.083178 10 H 4.517858 5.412727 4.793708 3.392252 2.185769 11 H 3.911601 4.840069 3.918457 3.192136 2.178835 12 C 3.812590 4.421126 4.349307 2.831809 2.589613 13 C 4.926701 5.421244 5.575180 3.848122 3.624329 14 H 3.382900 3.838523 3.928025 2.716640 2.927743 15 H 5.420655 5.737342 6.148365 4.459255 4.511291 16 H 5.600924 6.178101 6.217779 4.404537 3.907971 6 7 8 9 10 6 H 0.000000 7 C 2.944315 0.000000 8 H 2.513636 2.176103 0.000000 9 H 3.064874 2.185451 1.745372 0.000000 10 H 3.607515 1.083431 2.288449 2.774826 0.000000 11 H 3.753801 1.085539 2.942269 2.291583 1.746078 12 C 2.744090 1.508440 3.188932 3.391796 2.124472 13 C 3.455315 2.505177 3.938205 4.530403 2.614049 14 H 2.679824 2.198573 3.733097 3.596853 3.062531 15 H 3.917432 3.486135 4.867426 5.426513 3.684862 16 H 4.019344 2.765339 3.968257 4.814903 2.426647 11 12 13 14 15 11 H 0.000000 12 C 2.123360 0.000000 13 C 3.189638 1.317024 0.000000 14 H 2.521766 1.075002 2.070957 0.000000 15 H 4.088991 2.092251 1.073565 2.413964 0.000000 16 H 3.507421 2.094689 1.074869 3.041558 1.824480 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 2.444833 -0.718972 -0.224454 2 1 0 2.855755 -1.704739 -0.116958 3 1 0 2.962948 -0.058210 -0.895830 4 6 0 1.362637 -0.342467 0.425367 5 6 0 0.722456 1.021021 0.318541 6 1 0 0.866731 -1.041540 1.074846 7 6 0 -0.715786 1.006859 -0.328255 8 1 0 0.644276 1.451036 1.311366 9 1 0 1.365425 1.670541 -0.262827 10 1 0 -1.364207 1.666464 0.235921 11 1 0 -0.643690 1.409694 -1.333701 12 6 0 -1.347023 -0.361420 -0.397146 13 6 0 -2.462410 -0.705596 0.212778 14 1 0 -0.827510 -1.083264 -1.001030 15 1 0 -2.876652 -1.691722 0.120583 16 1 0 -3.011326 -0.014802 0.826648 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9529383 1.9694263 1.6889303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9146044666 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) = -231.685816264 A.U. after 13 cycles Convg = 0.4717D-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 0.000867586 -0.000192428 0.001358708 2 1 -0.000227082 0.000380633 0.000078240 3 1 -0.000191898 0.000339738 -0.000002585 4 6 0.000377810 -0.002025303 -0.001995493 5 6 0.001286046 -0.000206305 0.000310912 6 1 -0.000283036 0.000762521 0.000748866 7 6 -0.001613380 0.000568881 0.000677154 8 1 -0.000154991 0.000706224 -0.001010910 9 1 0.000215949 0.000419466 0.000749302 10 1 -0.000410088 -0.000649412 0.000951740 11 1 -0.000312212 -0.000390299 -0.001169587 12 6 0.001068757 0.000775067 -0.001620289 13 6 -0.000426929 -0.000102026 0.000711595 14 1 0.000034809 -0.000296561 0.000169617 15 1 -0.000100873 -0.000082565 0.000059919 16 1 -0.000130468 -0.000007631 -0.000017190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025303 RMS 0.000767617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001828402 RMS 0.000506011 Search for a local minimum. Step number 9 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 8 9 DE= -8.40D-04 DEPred=-7.00D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 4.72D-01 DXNew= 4.0263D+00 1.4171D+00 Trust test= 1.20D+00 RLast= 4.72D-01 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00502 0.00773 0.01427 0.02200 Eigenvalues --- 0.02860 0.03073 0.03139 0.03745 0.03976 Eigenvalues --- 0.04257 0.05465 0.05596 0.09571 0.09905 Eigenvalues --- 0.12774 0.13066 0.14271 0.15799 0.15985 Eigenvalues --- 0.16030 0.16117 0.16269 0.19693 0.20658 Eigenvalues --- 0.22318 0.24514 0.29614 0.31292 0.31322 Eigenvalues --- 0.31376 0.31484 0.31814 0.32793 0.33136 Eigenvalues --- 0.33845 0.33880 0.33909 0.33981 0.34493 Eigenvalues --- 0.56111 0.65435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.16878601D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75904 -0.75904 Iteration 1 RMS(Cart)= 0.19048369 RMS(Int)= 0.06770389 Iteration 2 RMS(Cart)= 0.11400631 RMS(Int)= 0.00404133 Iteration 3 RMS(Cart)= 0.00564161 RMS(Int)= 0.00010466 Iteration 4 RMS(Cart)= 0.00001551 RMS(Int)= 0.00010442 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00002 0.00023 0.00040 0.00063 2.02903 R2 2.03161 -0.00019 -0.00056 -0.00052 -0.00108 2.03053 R3 2.48926 -0.00106 0.00124 -0.00190 -0.00067 2.48859 R4 2.85364 -0.00037 0.00245 -0.00640 -0.00396 2.84968 R5 2.03218 -0.00005 0.00194 0.00156 0.00350 2.03568 R6 2.98019 -0.00183 0.00403 -0.00745 -0.00342 2.97678 R7 2.04992 0.00028 -0.00066 0.00265 0.00199 2.05192 R8 2.04691 0.00009 -0.00169 0.00005 -0.00164 2.04527 R9 2.04739 -0.00005 -0.00046 0.00020 -0.00026 2.04713 R10 2.05137 -0.00015 0.00143 0.00258 0.00401 2.05538 R11 2.85054 0.00083 -0.00437 -0.00411 -0.00849 2.84205 R12 2.48882 -0.00080 0.00077 0.00003 0.00080 2.48962 R13 2.03146 0.00008 -0.00017 0.00082 0.00065 2.03211 R14 2.02874 -0.00009 -0.00046 -0.00014 -0.00059 2.02815 R15 2.03121 -0.00006 -0.00081 -0.00030 -0.00111 2.03010 A1 2.02917 0.00011 -0.00102 0.00039 -0.00073 2.02844 A2 2.12657 -0.00021 -0.00246 -0.00132 -0.00388 2.12270 A3 2.12743 0.00010 0.00358 0.00109 0.00457 2.13200 A4 2.17909 -0.00119 0.01236 -0.00307 0.00896 2.18805 A5 2.08402 0.00125 -0.00467 0.00818 0.00317 2.08719 A6 2.01994 -0.00004 -0.00749 -0.00452 -0.01234 2.00760 A7 1.99054 0.00045 0.00973 0.00524 0.01497 2.00551 A8 1.90047 -0.00033 -0.00969 -0.00949 -0.01913 1.88134 A9 1.90472 -0.00008 0.00288 0.00413 0.00699 1.91171 A10 1.88936 0.00013 -0.00174 0.00175 0.00010 1.88946 A11 1.90351 -0.00032 -0.00281 -0.00587 -0.00878 1.89472 A12 1.87162 0.00014 0.00115 0.00424 0.00540 1.87702 A13 1.90369 -0.00058 -0.00357 -0.01069 -0.01427 1.88942 A14 1.89227 -0.00017 0.00330 0.00235 0.00567 1.89794 A15 1.99162 0.00075 0.00191 0.00609 0.00800 1.99962 A16 1.87144 0.00020 -0.00054 0.00279 0.00227 1.87371 A17 1.90242 0.00010 0.00198 0.00542 0.00743 1.90985 A18 1.89875 -0.00032 -0.00322 -0.00607 -0.00931 1.88944 A19 2.17766 -0.00084 0.00154 0.00530 0.00669 2.18435 A20 2.01807 0.00021 -0.00722 -0.00958 -0.01695 2.00113 A21 2.08743 0.00063 0.00570 0.00418 0.00972 2.09714 A22 2.12593 -0.00010 -0.00009 0.00053 0.00043 2.12636 A23 2.12826 -0.00002 0.00058 -0.00041 0.00016 2.12842 A24 2.02899 0.00012 -0.00048 -0.00010 -0.00059 2.02840 D1 -3.13439 -0.00069 -0.00970 -0.04952 -0.05933 3.08947 D2 -0.01187 -0.00004 0.00009 -0.01056 -0.01036 -0.02223 D3 0.00157 -0.00003 -0.02843 -0.01375 -0.04229 -0.04072 D4 3.12409 0.00062 -0.01864 0.02520 0.00668 3.13077 D5 1.99942 0.00016 0.04562 0.07847 0.12410 2.12352 D6 -2.17174 0.00039 0.04293 0.07732 0.12014 -2.05160 D7 -0.13397 0.00033 0.04048 0.07936 0.11970 -0.01427 D8 -1.12373 -0.00048 0.03612 0.04067 0.07696 -1.04677 D9 0.98830 -0.00025 0.03343 0.03952 0.07301 1.06130 D10 3.02607 -0.00031 0.03099 0.04157 0.07257 3.09863 D11 2.39488 0.00077 0.07890 0.29765 0.37656 2.77144 D12 -1.85588 0.00060 0.07815 0.29644 0.37459 -1.48129 D13 0.26293 0.00057 0.07768 0.29441 0.37214 0.63507 D14 0.27669 0.00080 0.08609 0.30506 0.39114 0.66783 D15 2.30911 0.00064 0.08533 0.30386 0.38917 2.69828 D16 -1.85526 0.00060 0.08487 0.30182 0.38672 -1.46854 D17 -1.75424 0.00074 0.08721 0.30223 0.38941 -1.36484 D18 0.27817 0.00057 0.08645 0.30103 0.38744 0.66561 D19 2.39699 0.00054 0.08598 0.29899 0.38498 2.78198 D20 2.05919 -0.00020 0.09951 0.06051 0.15994 2.21912 D21 -1.08947 -0.00024 0.08674 0.04405 0.13093 -0.95854 D22 -0.07346 -0.00004 0.10134 0.06612 0.16733 0.09387 D23 3.06107 -0.00008 0.08858 0.04965 0.13832 -3.08380 D24 -2.10877 -0.00015 0.10268 0.06317 0.16573 -1.94304 D25 1.02576 -0.00020 0.08991 0.04671 0.13672 1.16248 D26 3.12765 -0.00002 -0.01784 -0.02234 -0.04033 3.08732 D27 -0.00896 -0.00010 -0.02044 -0.02784 -0.04843 -0.05740 D28 -0.00662 0.00002 -0.00467 -0.00521 -0.00973 -0.01635 D29 3.13995 -0.00006 -0.00727 -0.01072 -0.01784 3.12211 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.836799 0.001800 NO RMS Displacement 0.295841 0.001200 NO Predicted change in Energy=-1.108223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270432 1.957917 -0.470033 2 1 0 -2.771837 1.833468 -1.411292 3 1 0 -2.655610 1.383921 0.352607 4 6 0 -1.249524 2.778702 -0.334763 5 6 0 -0.525813 3.066105 0.956619 6 1 0 -0.890691 3.326694 -1.189969 7 6 0 1.016845 2.747938 0.937588 8 1 0 -0.652859 4.120975 1.180512 9 1 0 -0.983493 2.504480 1.760671 10 1 0 1.490563 3.317380 1.728066 11 1 0 1.159244 1.694254 1.166664 12 6 0 1.700012 3.042447 -0.369474 13 6 0 2.777863 3.786628 -0.511255 14 1 0 1.259175 2.561677 -1.224394 15 1 0 3.250667 3.922195 -1.465166 16 1 0 3.231625 4.294137 0.319776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073714 0.000000 3 H 1.074509 1.823990 0.000000 4 C 1.316906 2.090411 2.096418 0.000000 5 C 2.511397 3.488699 2.780397 1.507987 0.000000 6 H 2.072570 2.411932 3.044478 1.077234 2.192917 7 C 3.662202 4.550561 3.961019 2.599279 1.575242 8 H 3.165386 4.054652 3.491118 2.110394 1.085827 9 H 2.632676 3.702672 2.456475 2.129980 1.082309 10 H 4.563427 5.497782 4.777122 3.471817 2.173486 11 H 3.809328 4.703045 3.913069 3.038499 2.183006 12 C 4.117129 4.748099 4.716307 2.961508 2.591019 13 C 5.369466 5.951812 6.003489 4.155347 3.686202 14 H 3.659469 4.100521 4.381733 2.670602 2.863119 15 H 5.944007 6.374656 6.680662 4.778819 4.567246 16 H 6.029458 6.715136 6.567341 4.775528 4.003995 6 7 8 9 10 6 H 0.000000 7 C 2.915502 0.000000 8 H 2.511300 2.175351 0.000000 9 H 3.064462 2.176715 1.748989 0.000000 10 H 3.766349 1.083295 2.353686 2.604385 0.000000 11 H 3.524318 1.087660 3.028677 2.366566 1.749137 12 C 2.732353 1.503950 3.016899 3.468159 2.125825 13 C 3.759053 2.505835 3.839755 4.577483 2.625242 14 H 2.282183 2.183480 3.445411 3.734092 3.056411 15 H 4.192994 3.484547 4.719813 5.508544 3.696012 16 H 4.495417 2.770862 3.982470 4.800653 2.443079 11 12 13 14 15 11 H 0.000000 12 C 2.114184 0.000000 13 C 3.132630 1.317448 0.000000 14 H 2.545500 1.075345 2.077375 0.000000 15 H 4.032902 2.092613 1.073251 2.423844 0.000000 16 H 3.430944 2.094668 1.074281 3.045725 1.823382 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 2.669720 -0.546874 -0.202084 2 1 0 3.178320 -1.492129 -0.176004 3 1 0 3.205463 0.268227 -0.652817 4 6 0 1.462562 -0.398169 0.302790 5 6 0 0.698071 0.899972 0.369186 6 1 0 0.959069 -1.246225 0.736067 7 6 0 -0.696231 0.886992 -0.363713 8 1 0 0.529814 1.132768 1.416332 9 1 0 1.299901 1.696177 -0.049444 10 1 0 -1.302693 1.685388 0.046527 11 1 0 -0.539379 1.107238 -1.417228 12 6 0 -1.444826 -0.413329 -0.260588 13 6 0 -2.687731 -0.542029 0.156898 14 1 0 -0.895038 -1.275160 -0.594273 15 1 0 -3.187313 -1.491896 0.163040 16 1 0 -3.257537 0.296235 0.512867 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7170917 1.7223705 1.5399651 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 215.9853287147 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) = -231.687579048 A.U. after 13 cycles Convg = 0.3556D-08 -V/T = 2.0019 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 0.000752450 0.000383711 0.000255146 2 1 0.000739596 -0.000854200 -0.000061328 3 1 -0.000059606 0.000526168 0.000462773 4 6 0.001493189 -0.001016642 -0.002542678 5 6 0.005641376 0.000330550 0.000002297 6 1 -0.002757755 0.000067130 0.000795902 7 6 -0.006374378 0.000043815 0.002796509 8 1 0.001375406 0.000566731 0.000041391 9 1 -0.000158152 0.000185160 0.001487006 10 1 0.000142803 -0.000833120 0.001375600 11 1 -0.002197973 0.000369173 -0.001060967 12 6 0.000493956 0.000768440 -0.002694377 13 6 -0.002534008 0.000213195 -0.000077599 14 1 0.003485174 -0.000558150 -0.001027921 15 1 -0.000597077 0.000572030 -0.000319657 16 1 0.000555001 -0.000763992 0.000567904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006374378 RMS 0.001733139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006837744 RMS 0.001458289 Search for a local minimum. Step number 10 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 9 10 DE= -1.76D-03 DEPred=-1.11D-03 R= 1.59D+00 SS= 1.41D+00 RLast= 1.24D+00 DXNew= 4.0263D+00 3.7146D+00 Trust test= 1.59D+00 RLast= 1.24D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00499 0.00961 0.01448 0.02189 Eigenvalues --- 0.03016 0.03073 0.03189 0.03913 0.03974 Eigenvalues --- 0.04492 0.05468 0.05628 0.09649 0.10084 Eigenvalues --- 0.13002 0.13253 0.14239 0.15847 0.16012 Eigenvalues --- 0.16048 0.16198 0.16357 0.20336 0.21154 Eigenvalues --- 0.22344 0.24499 0.29702 0.31294 0.31324 Eigenvalues --- 0.31378 0.31539 0.31839 0.32860 0.33837 Eigenvalues --- 0.33875 0.33896 0.33917 0.34190 0.38732 Eigenvalues --- 0.56151 0.65900 RFO step: Lambda=-1.95629845D-03 EMin= 3.32875744D-04 Quartic linear search produced a step of 0.48824. Iteration 1 RMS(Cart)= 0.14676699 RMS(Int)= 0.04527756 Iteration 2 RMS(Cart)= 0.08311819 RMS(Int)= 0.00182821 Iteration 3 RMS(Cart)= 0.00258950 RMS(Int)= 0.00010180 Iteration 4 RMS(Cart)= 0.00000301 RMS(Int)= 0.00010179 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02903 -0.00019 0.00031 -0.00008 0.00023 2.02925 R2 2.03053 0.00009 -0.00053 -0.00037 -0.00090 2.02963 R3 2.48859 -0.00121 -0.00033 -0.00003 -0.00035 2.48824 R4 2.84968 0.00102 -0.00193 0.00272 0.00079 2.85048 R5 2.03568 -0.00152 0.00171 -0.00256 -0.00085 2.03483 R6 2.97678 -0.00684 -0.00167 -0.01302 -0.01469 2.96209 R7 2.05192 0.00040 0.00097 0.00087 0.00184 2.05376 R8 2.04527 0.00108 -0.00080 0.00062 -0.00018 2.04509 R9 2.04713 0.00063 -0.00013 0.00064 0.00052 2.04765 R10 2.05538 -0.00087 0.00196 -0.00099 0.00097 2.05635 R11 2.84205 0.00377 -0.00414 0.00644 0.00229 2.84435 R12 2.48962 -0.00211 0.00039 -0.00006 0.00033 2.48995 R13 2.03211 -0.00036 0.00032 -0.00092 -0.00061 2.03150 R14 2.02815 0.00009 -0.00029 -0.00039 -0.00068 2.02747 R15 2.03010 0.00031 -0.00054 0.00021 -0.00033 2.02977 A1 2.02844 0.00025 -0.00036 -0.00020 -0.00061 2.02783 A2 2.12270 0.00041 -0.00189 0.00049 -0.00146 2.12124 A3 2.13200 -0.00066 0.00223 -0.00007 0.00211 2.13411 A4 2.18805 -0.00277 0.00438 -0.00650 -0.00253 2.18552 A5 2.08719 -0.00006 0.00155 0.00204 0.00317 2.09036 A6 2.00760 0.00284 -0.00603 0.00399 -0.00244 2.00516 A7 2.00551 -0.00023 0.00731 0.01007 0.01739 2.02290 A8 1.88134 0.00152 -0.00934 0.00528 -0.00409 1.87725 A9 1.91171 -0.00020 0.00341 -0.00528 -0.00179 1.90992 A10 1.88946 -0.00057 0.00005 0.00038 0.00042 1.88987 A11 1.89472 -0.00053 -0.00429 -0.01133 -0.01564 1.87909 A12 1.87702 0.00003 0.00264 0.00064 0.00326 1.88028 A13 1.88942 -0.00077 -0.00697 -0.00799 -0.01496 1.87447 A14 1.89794 -0.00141 0.00277 -0.00389 -0.00116 1.89678 A15 1.99962 0.00135 0.00390 0.00847 0.01238 2.01199 A16 1.87371 0.00042 0.00111 0.00039 0.00148 1.87518 A17 1.90985 -0.00038 0.00363 -0.00223 0.00147 1.91132 A18 1.88944 0.00074 -0.00455 0.00483 0.00025 1.88969 A19 2.18435 -0.00212 0.00327 -0.00686 -0.00373 2.18062 A20 2.00113 0.00391 -0.00827 0.00729 -0.00112 2.00001 A21 2.09714 -0.00179 0.00474 -0.00072 0.00388 2.10102 A22 2.12636 -0.00012 0.00021 0.00033 0.00054 2.12689 A23 2.12842 -0.00018 0.00008 -0.00038 -0.00031 2.12811 A24 2.02840 0.00031 -0.00029 0.00005 -0.00024 2.02816 D1 3.08947 0.00094 -0.02897 0.00217 -0.02688 3.06259 D2 -0.02223 0.00098 -0.00506 0.02235 0.01738 -0.00485 D3 -0.04072 0.00044 -0.02065 -0.02154 -0.04227 -0.08300 D4 3.13077 0.00048 0.00326 -0.00136 0.00198 3.13275 D5 2.12352 -0.00105 0.06059 -0.02510 0.03546 2.15898 D6 -2.05160 -0.00082 0.05866 -0.01420 0.04438 -2.00722 D7 -0.01427 -0.00004 0.05844 -0.01333 0.04502 0.03075 D8 -1.04677 -0.00113 0.03758 -0.04449 -0.00680 -1.05357 D9 1.06130 -0.00090 0.03564 -0.03359 0.00212 1.06342 D10 3.09863 -0.00012 0.03543 -0.03271 0.00276 3.10139 D11 2.77144 0.00170 0.18385 0.14408 0.32794 3.09939 D12 -1.48129 0.00103 0.18289 0.13813 0.32107 -1.16022 D13 0.63507 0.00185 0.18169 0.14719 0.32896 0.96403 D14 0.66783 0.00032 0.19097 0.13040 0.32133 0.98916 D15 2.69828 -0.00036 0.19001 0.12445 0.31446 3.01274 D16 -1.46854 0.00046 0.18881 0.13351 0.32235 -1.14619 D17 -1.36484 0.00088 0.19013 0.13550 0.32556 -1.03928 D18 0.66561 0.00020 0.18916 0.12956 0.31869 0.98430 D19 2.78198 0.00102 0.18797 0.13862 0.32658 3.10855 D20 2.21912 -0.00088 0.07809 -0.05567 0.02238 2.24150 D21 -0.95854 -0.00090 0.06392 -0.06499 -0.00100 -0.95954 D22 0.09387 -0.00054 0.08170 -0.04949 0.03213 0.12600 D23 -3.08380 -0.00056 0.06753 -0.05881 0.00876 -3.07504 D24 -1.94304 -0.00125 0.08092 -0.05145 0.02942 -1.91362 D25 1.16248 -0.00127 0.06675 -0.06077 0.00605 1.16853 D26 3.08732 0.00078 -0.01969 0.00427 -0.01550 3.07182 D27 -0.05740 0.00093 -0.02365 0.00499 -0.01873 -0.07613 D28 -0.01635 0.00070 -0.00475 0.01392 0.00925 -0.00711 D29 3.12211 0.00085 -0.00871 0.01464 0.00601 3.12812 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.547569 0.001800 NO RMS Displacement 0.228441 0.001200 NO Predicted change in Energy=-1.716130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400779 1.904711 -0.319123 2 1 0 -2.969396 1.681561 -1.202298 3 1 0 -2.765491 1.482523 0.598640 4 6 0 -1.316841 2.650654 -0.368063 5 6 0 -0.512152 3.095410 0.827745 6 1 0 -0.982704 3.046898 -1.311889 7 6 0 1.007470 2.711422 0.811729 8 1 0 -0.589686 4.177596 0.891000 9 1 0 -0.946177 2.680669 1.728188 10 1 0 1.457137 3.131117 1.703791 11 1 0 1.094119 1.628932 0.881191 12 6 0 1.773376 3.169321 -0.400390 13 6 0 2.903332 3.846276 -0.367749 14 1 0 1.356970 2.851438 -1.339129 15 1 0 3.441290 4.093814 -1.262414 16 1 0 3.335268 4.186573 0.554927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073834 0.000000 3 H 1.074033 1.823341 0.000000 4 C 1.316718 2.089504 2.097053 0.000000 5 C 2.509977 3.486846 2.780545 1.508407 0.000000 6 H 2.073912 2.413110 3.045607 1.076784 2.191303 7 C 3.680458 4.575192 3.973769 2.607303 1.567468 8 H 3.148089 4.034242 3.476064 2.108447 1.086802 9 H 2.628585 3.698565 2.453841 2.128981 1.082213 10 H 4.525457 5.490060 4.665813 3.495480 2.155651 11 H 3.705552 4.566820 3.872707 2.901255 2.175666 12 C 4.362271 5.034915 4.944154 3.133608 2.595653 13 C 5.648507 6.314380 6.217459 4.386271 3.695746 14 H 4.007166 4.483835 4.756423 2.851762 2.872017 15 H 6.309654 6.849779 6.986165 5.051969 4.582061 16 H 6.234829 7.007975 6.673309 4.985286 4.008454 6 7 8 9 10 6 H 0.000000 7 C 2.929692 0.000000 8 H 2.507122 2.169530 0.000000 9 H 3.062274 2.158143 1.751787 0.000000 10 H 3.879980 1.083567 2.438285 2.445284 0.000000 11 H 3.336678 1.088172 3.054666 2.446705 1.750718 12 C 2.905477 1.505163 2.875477 3.487921 2.128155 13 C 4.078196 2.504667 3.727653 4.535451 2.625683 14 H 2.347982 2.183563 3.243708 3.839541 3.057387 15 H 4.546450 3.483756 4.570885 5.494593 3.696218 16 H 4.840325 2.767789 3.939326 4.687756 2.441567 11 12 13 14 15 11 H 0.000000 12 C 2.115807 0.000000 13 C 3.122455 1.317624 0.000000 14 H 2.548221 1.075024 2.079547 0.000000 15 H 4.022425 2.092776 1.072893 2.427710 0.000000 16 H 3.416245 2.094502 1.074106 3.046916 1.822793 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 2.814272 -0.392138 -0.183064 2 1 0 3.415892 -1.279957 -0.237377 3 1 0 3.293516 0.523721 -0.474742 4 6 0 1.559948 -0.433457 0.215320 5 6 0 0.670623 0.768391 0.415204 6 1 0 1.117284 -1.375571 0.490881 7 6 0 -0.671853 0.768997 -0.393939 8 1 0 0.430772 0.826379 1.473622 9 1 0 1.213876 1.666214 0.150676 10 1 0 -1.216718 1.663710 -0.116939 11 1 0 -0.439539 0.843809 -1.454388 12 6 0 -1.547763 -0.437382 -0.186702 13 6 0 -2.825391 -0.396384 0.132857 14 1 0 -1.064699 -1.378864 -0.376273 15 1 0 -3.419439 -1.286707 0.207237 16 1 0 -3.329961 0.529097 0.339251 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5624052 1.5709037 1.4515372 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 214.5594690646 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) = -231.689151371 A.U. after 12 cycles Convg = 0.7913D-08 -V/T = 2.0019 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 0.001853179 -0.001238161 -0.001302834 2 1 0.000831342 -0.001199884 0.000069143 3 1 -0.000431865 0.001388212 0.000907602 4 6 0.002432692 0.001576452 -0.001587487 5 6 0.005309345 0.000419509 0.000227253 6 1 -0.002076326 -0.000995159 -0.000395814 7 6 -0.006255286 -0.000805528 0.002732031 8 1 0.001764975 0.000119127 0.001112057 9 1 -0.001135047 0.000238570 0.001537135 10 1 0.001098014 -0.000609017 0.000831400 11 1 -0.002209889 0.000764293 -0.000196802 12 6 -0.000758169 -0.000708645 -0.001274538 13 6 -0.003368501 0.000716556 -0.000736502 14 1 0.002946432 0.000565789 -0.002024025 15 1 -0.000619223 0.001001615 -0.000516730 16 1 0.000618326 -0.001233726 0.000618111 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255286 RMS 0.001778156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008205957 RMS 0.002124752 Search for a local minimum. Step number 11 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 10 11 DE= -1.57D-03 DEPred=-1.72D-03 R= 9.16D-01 SS= 1.41D+00 RLast= 9.76D-01 DXNew= 5.0454D+00 2.9266D+00 Trust test= 9.16D-01 RLast= 9.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00440 0.00718 0.01524 0.02278 Eigenvalues --- 0.03012 0.03073 0.03113 0.03815 0.03932 Eigenvalues --- 0.04124 0.05491 0.05642 0.09753 0.10069 Eigenvalues --- 0.12326 0.13391 0.13756 0.15816 0.15906 Eigenvalues --- 0.16018 0.16115 0.16224 0.20053 0.21805 Eigenvalues --- 0.22373 0.27902 0.29624 0.31156 0.31322 Eigenvalues --- 0.31359 0.31582 0.31775 0.32780 0.33649 Eigenvalues --- 0.33862 0.33880 0.33942 0.34091 0.35426 Eigenvalues --- 0.55970 0.65224 RFO step: Lambda=-2.02600341D-03 EMin= 9.56491601D-04 Quartic linear search produced a step of 0.12749. Iteration 1 RMS(Cart)= 0.07923243 RMS(Int)= 0.00209551 Iteration 2 RMS(Cart)= 0.00377414 RMS(Int)= 0.00007979 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00007972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02925 -0.00025 0.00003 -0.00043 -0.00041 2.02885 R2 2.02963 0.00038 -0.00011 0.00000 -0.00011 2.02951 R3 2.48824 -0.00127 -0.00005 -0.00083 -0.00087 2.48736 R4 2.85048 0.00058 0.00010 0.00192 0.00202 2.85250 R5 2.03483 -0.00066 -0.00011 -0.00373 -0.00384 2.03099 R6 2.96209 -0.00821 -0.00187 -0.02702 -0.02890 2.93319 R7 2.05376 0.00006 0.00023 0.00049 0.00073 2.05449 R8 2.04509 0.00164 -0.00002 0.00292 0.00289 2.04798 R9 2.04765 0.00090 0.00007 0.00166 0.00172 2.04937 R10 2.05635 -0.00095 0.00012 -0.00378 -0.00366 2.05269 R11 2.84435 0.00267 0.00029 0.00941 0.00970 2.85405 R12 2.48995 -0.00266 0.00004 -0.00232 -0.00228 2.48767 R13 2.03150 0.00046 -0.00008 0.00124 0.00116 2.03266 R14 2.02747 0.00035 -0.00009 -0.00034 -0.00043 2.02704 R15 2.02977 0.00039 -0.00004 0.00099 0.00095 2.03072 A1 2.02783 0.00038 -0.00008 0.00105 0.00096 2.02879 A2 2.12124 0.00068 -0.00019 0.00453 0.00433 2.12557 A3 2.13411 -0.00106 0.00027 -0.00559 -0.00534 2.12877 A4 2.18552 -0.00243 -0.00032 -0.02306 -0.02345 2.16207 A5 2.09036 -0.00104 0.00040 0.00862 0.00896 2.09932 A6 2.00516 0.00353 -0.00031 0.01569 0.01531 2.02047 A7 2.02290 -0.00782 0.00222 -0.02268 -0.02050 2.00240 A8 1.87725 0.00429 -0.00052 0.02375 0.02326 1.90051 A9 1.90992 0.00168 -0.00023 -0.00339 -0.00374 1.90618 A10 1.88987 0.00064 0.00005 0.00037 0.00053 1.89041 A11 1.87909 0.00271 -0.00199 0.00380 0.00168 1.88077 A12 1.88028 -0.00122 0.00042 -0.00073 -0.00033 1.87995 A13 1.87447 0.00226 -0.00191 0.00969 0.00778 1.88225 A14 1.89678 -0.00007 -0.00015 -0.00624 -0.00635 1.89042 A15 2.01199 -0.00549 0.00158 -0.01824 -0.01667 1.99533 A16 1.87518 -0.00060 0.00019 0.00304 0.00321 1.87839 A17 1.91132 0.00105 0.00019 -0.00026 -0.00007 1.91125 A18 1.88969 0.00307 0.00003 0.01309 0.01305 1.90274 A19 2.18062 -0.00150 -0.00048 -0.01293 -0.01365 2.16697 A20 2.00001 0.00429 -0.00014 0.01983 0.01945 2.01946 A21 2.10102 -0.00275 0.00049 -0.00467 -0.00443 2.09660 A22 2.12689 -0.00011 0.00007 -0.00083 -0.00076 2.12613 A23 2.12811 -0.00030 -0.00004 -0.00057 -0.00061 2.12751 A24 2.02816 0.00041 -0.00003 0.00141 0.00138 2.02954 D1 3.06259 0.00190 -0.00343 0.04089 0.03745 3.10004 D2 -0.00485 0.00058 0.00222 0.01873 0.02096 0.01611 D3 -0.08300 0.00196 -0.00539 0.03462 0.02921 -0.05378 D4 3.13275 0.00064 0.00025 0.01246 0.01273 -3.13770 D5 2.15898 -0.00080 0.00452 -0.04909 -0.04449 2.11448 D6 -2.00722 -0.00192 0.00566 -0.04565 -0.04006 -2.04728 D7 0.03075 -0.00009 0.00574 -0.03514 -0.02944 0.00131 D8 -1.05357 0.00031 -0.00087 -0.02807 -0.02884 -1.08241 D9 1.06342 -0.00081 0.00027 -0.02463 -0.02441 1.03901 D10 3.10139 0.00102 0.00035 -0.01412 -0.01379 3.08760 D11 3.09939 0.00062 0.04181 0.06491 0.10671 -3.07709 D12 -1.16022 0.00108 0.04093 0.07041 0.11130 -1.04892 D13 0.96403 0.00123 0.04194 0.07013 0.11210 1.07613 D14 0.98916 -0.00015 0.04097 0.04907 0.09002 1.07918 D15 3.01274 0.00030 0.04009 0.05456 0.09461 3.10734 D16 -1.14619 0.00046 0.04110 0.05428 0.09540 -1.05079 D17 -1.03928 -0.00048 0.04150 0.04773 0.08924 -0.95003 D18 0.98430 -0.00002 0.04063 0.05322 0.09383 1.07814 D19 3.10855 0.00013 0.04163 0.05295 0.09463 -3.08000 D20 2.24150 -0.00053 0.00285 -0.10146 -0.09866 2.14284 D21 -0.95954 0.00027 -0.00013 -0.05816 -0.05814 -1.01768 D22 0.12600 -0.00045 0.00410 -0.10117 -0.09718 0.02882 D23 -3.07504 0.00035 0.00112 -0.05788 -0.05666 -3.13170 D24 -1.91362 -0.00204 0.00375 -0.11205 -0.10845 -2.02206 D25 1.16853 -0.00123 0.00077 -0.06876 -0.06793 1.10060 D26 3.07182 0.00158 -0.00198 0.05355 0.05143 3.12325 D27 -0.07613 0.00176 -0.00239 0.05552 0.05299 -0.02314 D28 -0.00711 0.00051 0.00118 0.00716 0.00849 0.00138 D29 3.12812 0.00069 0.00077 0.00914 0.01005 3.13817 Item Value Threshold Converged? Maximum Force 0.008206 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.217800 0.001800 NO RMS Displacement 0.080435 0.001200 NO Predicted change in Energy=-1.187382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396732 1.905699 -0.269176 2 1 0 -2.975938 1.612494 -1.124285 3 1 0 -2.746268 1.555251 0.683938 4 6 0 -1.311965 2.642028 -0.385912 5 6 0 -0.492073 3.124089 0.786229 6 1 0 -0.988637 2.981140 -1.353155 7 6 0 0.991048 2.666448 0.773211 8 1 0 -0.514045 4.210836 0.807959 9 1 0 -0.940226 2.766773 1.706005 10 1 0 1.454705 3.015862 1.689194 11 1 0 1.013290 1.580525 0.786816 12 6 0 1.784013 3.160137 -0.413582 13 6 0 2.886127 3.874072 -0.320838 14 1 0 1.403770 2.877093 -1.379138 15 1 0 3.429199 4.191384 -1.189743 16 1 0 3.289468 4.175083 0.628632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073619 0.000000 3 H 1.073973 1.823649 0.000000 4 C 1.316255 2.091396 2.093535 0.000000 5 C 2.495212 3.479162 2.748292 1.509477 0.000000 6 H 2.077094 2.423828 3.045026 1.074755 2.200903 7 C 3.625240 4.521978 3.900033 2.578378 1.552177 8 H 3.165184 4.067661 3.471359 2.126773 1.087187 9 H 2.600808 3.672468 2.402955 2.128349 1.083745 10 H 4.461082 5.432836 4.559836 3.478546 2.148722 11 H 3.584566 4.423491 3.761051 2.812276 2.156087 12 C 4.367276 5.055435 4.929874 3.139153 2.573211 13 C 5.637887 6.334356 6.173361 4.375631 3.633223 14 H 4.076695 4.565742 4.819375 2.901202 2.888607 15 H 6.325605 6.905124 6.971103 5.052255 4.518845 16 H 6.187814 6.992488 6.580022 4.955073 3.928038 6 7 8 9 10 6 H 0.000000 7 C 2.922262 0.000000 8 H 2.531364 2.156768 0.000000 9 H 3.067044 2.147089 1.753121 0.000000 10 H 3.902181 1.084478 2.465870 2.407909 0.000000 11 H 3.247909 1.086236 3.041667 2.463396 1.751950 12 C 2.932988 1.510298 2.806635 3.474026 2.133290 13 C 4.108138 2.499325 3.598439 4.469360 2.612609 14 H 2.394809 2.201663 3.200044 3.876158 3.071891 15 H 4.583521 3.481839 4.420449 5.432011 3.683579 16 H 4.863657 2.753111 3.807906 4.586325 2.415562 11 12 13 14 15 11 H 0.000000 12 C 2.128413 0.000000 13 C 3.161451 1.316420 0.000000 14 H 2.554393 1.075638 2.076379 0.000000 15 H 4.069396 2.091060 1.072665 2.421898 0.000000 16 H 3.455103 2.093495 1.074609 3.044959 1.823809 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 2.811578 -0.341401 -0.171428 2 1 0 3.443850 -1.200549 -0.292904 3 1 0 3.257504 0.610984 -0.389443 4 6 0 1.556790 -0.452396 0.210297 5 6 0 0.641655 0.724729 0.445727 6 1 0 1.139123 -1.419117 0.425012 7 6 0 -0.640331 0.735724 -0.429284 8 1 0 0.342034 0.734164 1.490769 9 1 0 1.183527 1.642595 0.249771 10 1 0 -1.178256 1.653640 -0.219142 11 1 0 -0.340896 0.761613 -1.473112 12 6 0 -1.554281 -0.446222 -0.208607 13 6 0 -2.817158 -0.347297 0.149607 14 1 0 -1.116086 -1.413372 -0.380664 15 1 0 -3.437451 -1.212645 0.280066 16 1 0 -3.282869 0.603865 0.331783 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9010420 1.5762503 1.4696609 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 215.2140791932 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) = -231.690583693 A.U. after 11 cycles Convg = 0.5091D-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 0.001157083 -0.002188503 -0.002994498 2 1 0.000180829 -0.000401931 0.000048060 3 1 -0.000442946 0.000853179 0.000536158 4 6 0.000256444 0.002140564 0.002933589 5 6 0.001176858 0.002401570 0.000517530 6 1 -0.000945399 -0.001002124 -0.001187060 7 6 -0.000280551 -0.002404041 -0.000270572 8 1 0.000474223 -0.000400894 0.000175229 9 1 -0.001252823 0.000661438 0.000447766 10 1 0.001298997 -0.000519695 -0.000296828 11 1 -0.000598762 -0.000326167 0.000002597 12 6 -0.001872152 0.000349695 0.002152978 13 6 -0.001115866 0.000891493 -0.001133298 14 1 0.001545353 0.000117621 -0.000477389 15 1 0.000297531 0.000340777 -0.000470908 16 1 0.000121181 -0.000512983 0.000016645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994498 RMS 0.001176787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005221331 RMS 0.001201006 Search for a local minimum. Step number 12 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 11 12 DE= -1.43D-03 DEPred=-1.19D-03 R= 1.21D+00 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.0454D+00 1.1578D+00 Trust test= 1.21D+00 RLast= 3.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00363 0.00629 0.01527 0.02252 Eigenvalues --- 0.03010 0.03065 0.03115 0.03530 0.04028 Eigenvalues --- 0.04240 0.05511 0.05659 0.09594 0.10102 Eigenvalues --- 0.12682 0.13112 0.15020 0.15776 0.15997 Eigenvalues --- 0.16025 0.16147 0.16605 0.19657 0.21777 Eigenvalues --- 0.22368 0.25498 0.29593 0.31169 0.31315 Eigenvalues --- 0.31384 0.31518 0.31780 0.32081 0.33134 Eigenvalues --- 0.33860 0.33881 0.33906 0.33973 0.34584 Eigenvalues --- 0.55853 0.64921 RFO step: Lambda=-9.82936135D-04 EMin= 1.08118141D-03 Quartic linear search produced a step of 0.54672. Iteration 1 RMS(Cart)= 0.06750897 RMS(Int)= 0.00179597 Iteration 2 RMS(Cart)= 0.00268272 RMS(Int)= 0.00014216 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00014214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 -0.00003 -0.00022 -0.00023 -0.00045 2.02839 R2 2.02951 0.00034 -0.00006 0.00167 0.00161 2.03112 R3 2.48736 0.00002 -0.00048 0.00245 0.00197 2.48933 R4 2.85250 0.00059 0.00111 0.00048 0.00159 2.85409 R5 2.03099 0.00047 -0.00210 0.00329 0.00119 2.03218 R6 2.93319 0.00003 -0.01580 0.00696 -0.00884 2.92435 R7 2.05449 -0.00041 0.00040 -0.00258 -0.00218 2.05230 R8 2.04798 0.00068 0.00158 0.00145 0.00303 2.05101 R9 2.04937 0.00014 0.00094 -0.00041 0.00053 2.04990 R10 2.05269 0.00031 -0.00200 0.00135 -0.00065 2.05204 R11 2.85405 -0.00022 0.00531 -0.00378 0.00152 2.85557 R12 2.48767 -0.00031 -0.00124 0.00267 0.00143 2.48910 R13 2.03266 -0.00015 0.00064 0.00017 0.00081 2.03347 R14 2.02704 0.00063 -0.00024 0.00189 0.00166 2.02870 R15 2.03072 -0.00008 0.00052 -0.00020 0.00032 2.03104 A1 2.02879 0.00012 0.00052 -0.00039 0.00008 2.02887 A2 2.12557 0.00035 0.00237 0.00244 0.00475 2.13031 A3 2.12877 -0.00046 -0.00292 -0.00182 -0.00479 2.12398 A4 2.16207 0.00214 -0.01282 0.02426 0.01106 2.17313 A5 2.09932 -0.00279 0.00490 -0.01985 -0.01534 2.08398 A6 2.02047 0.00071 0.00837 -0.00240 0.00559 2.02607 A7 2.00240 -0.00522 -0.01121 -0.02356 -0.03474 1.96765 A8 1.90051 0.00205 0.01271 0.00651 0.01926 1.91977 A9 1.90618 0.00089 -0.00205 -0.00161 -0.00366 1.90252 A10 1.89041 0.00103 0.00029 0.00444 0.00488 1.89528 A11 1.88077 0.00236 0.00092 0.01709 0.01777 1.89854 A12 1.87995 -0.00094 -0.00018 -0.00178 -0.00207 1.87787 A13 1.88225 0.00217 0.00425 0.01455 0.01862 1.90086 A14 1.89042 0.00074 -0.00347 0.00694 0.00350 1.89393 A15 1.99533 -0.00413 -0.00911 -0.01899 -0.02810 1.96723 A16 1.87839 -0.00065 0.00175 0.00018 0.00185 1.88024 A17 1.91125 0.00024 -0.00004 -0.00901 -0.00896 1.90230 A18 1.90274 0.00178 0.00713 0.00742 0.01453 1.91727 A19 2.16697 0.00129 -0.00746 0.01602 0.00836 2.17534 A20 2.01946 0.00081 0.01063 -0.00349 0.00696 2.02642 A21 2.09660 -0.00210 -0.00242 -0.01255 -0.01516 2.08143 A22 2.12613 0.00021 -0.00042 0.00125 0.00081 2.12693 A23 2.12751 -0.00026 -0.00033 0.00033 -0.00003 2.12748 A24 2.02954 0.00005 0.00075 -0.00153 -0.00081 2.02874 D1 3.10004 0.00099 0.02047 0.02093 0.04121 3.14125 D2 0.01611 -0.00025 0.01146 -0.02273 -0.01108 0.00503 D3 -0.05378 0.00149 0.01597 0.04520 0.06099 0.00721 D4 -3.13770 0.00024 0.00696 0.00155 0.00869 -3.12902 D5 2.11448 -0.00055 -0.02432 -0.06236 -0.08661 2.02787 D6 -2.04728 -0.00125 -0.02190 -0.06784 -0.08997 -2.13725 D7 0.00131 -0.00071 -0.01610 -0.06719 -0.08351 -0.08220 D8 -1.08241 0.00053 -0.01577 -0.02109 -0.03653 -1.11893 D9 1.03901 -0.00016 -0.01334 -0.02657 -0.03988 0.99913 D10 3.08760 0.00038 -0.00754 -0.02591 -0.03343 3.05418 D11 -3.07709 -0.00024 0.05834 -0.01641 0.04190 -3.03519 D12 -1.04892 0.00053 0.06085 -0.00491 0.05601 -0.99291 D13 1.07613 0.00060 0.06129 -0.00297 0.05847 1.13460 D14 1.07918 -0.00013 0.04921 -0.01222 0.03691 1.11608 D15 3.10734 0.00064 0.05172 -0.00071 0.05102 -3.12482 D16 -1.05079 0.00071 0.05216 0.00123 0.05348 -0.99731 D17 -0.95003 -0.00081 0.04879 -0.02144 0.02719 -0.92284 D18 1.07814 -0.00004 0.05130 -0.00993 0.04130 1.11944 D19 -3.08000 0.00003 0.05174 -0.00800 0.04376 -3.03624 D20 2.14284 -0.00028 -0.05394 -0.09436 -0.14825 1.99459 D21 -1.01768 -0.00010 -0.03179 -0.09581 -0.12733 -1.14501 D22 0.02882 -0.00043 -0.05313 -0.09347 -0.14681 -0.11799 D23 -3.13170 -0.00025 -0.03098 -0.09491 -0.12589 3.02559 D24 -2.02206 -0.00081 -0.05929 -0.09282 -0.15226 -2.17433 D25 1.10060 -0.00063 -0.03714 -0.09426 -0.13134 0.96926 D26 3.12325 0.00023 0.02812 -0.00364 0.02432 -3.13561 D27 -0.02314 0.00054 0.02897 0.00993 0.03875 0.01561 D28 0.00138 0.00001 0.00464 -0.00225 0.00255 0.00393 D29 3.13817 0.00032 0.00549 0.01133 0.01698 -3.12803 Item Value Threshold Converged? Maximum Force 0.005221 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.209800 0.001800 NO RMS Displacement 0.067558 0.001200 NO Predicted change in Energy=-7.694218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361660 1.911920 -0.269233 2 1 0 -2.919521 1.591318 -1.128389 3 1 0 -2.727394 1.580731 0.685649 4 6 0 -1.293217 2.675247 -0.374298 5 6 0 -0.468407 3.158397 0.795023 6 1 0 -0.966329 2.994839 -1.347671 7 6 0 0.978665 2.610435 0.773278 8 1 0 -0.427696 4.243661 0.797528 9 1 0 -0.946500 2.845897 1.717928 10 1 0 1.479887 2.904841 1.689141 11 1 0 0.936297 1.525548 0.753530 12 6 0 1.775737 3.114424 -0.407443 13 6 0 2.825322 3.905360 -0.319432 14 1 0 1.440602 2.791291 -1.377590 15 1 0 3.356292 4.241411 -1.189853 16 1 0 3.203657 4.243598 0.627988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073380 0.000000 3 H 1.074825 1.824215 0.000000 4 C 1.317299 2.094856 2.092443 0.000000 5 C 2.504146 3.487579 2.757537 1.510317 0.000000 6 H 2.069466 2.415143 3.038988 1.075384 2.205860 7 C 3.568266 4.455423 3.847446 2.546091 1.547499 8 H 3.211730 4.117435 3.520274 2.140614 1.086031 9 H 2.612240 3.683517 2.416160 2.127614 1.085348 10 H 4.424771 5.386892 4.523436 3.464188 2.158608 11 H 3.474456 4.291069 3.664735 2.750370 2.154324 12 C 4.310820 4.988493 4.881112 3.100396 2.546378 13 C 5.557077 6.245993 6.103011 4.298669 3.556490 14 H 4.056962 4.529096 4.805684 2.914417 2.915361 15 H 6.242519 6.812679 6.899852 4.973523 4.443082 16 H 6.100367 6.900200 6.501658 4.866845 3.832704 6 7 8 9 10 6 H 0.000000 7 C 2.903307 0.000000 8 H 2.539993 2.155427 0.000000 9 H 3.069279 2.157328 1.752152 0.000000 10 H 3.900551 1.084759 2.495252 2.427273 0.000000 11 H 3.192780 1.085893 3.041472 2.493654 1.753085 12 C 2.901251 1.511103 2.753588 3.464084 2.127702 13 C 4.032734 2.506191 3.456035 4.415874 2.616410 14 H 2.415707 2.207335 3.214196 3.909407 3.069084 15 H 4.501544 3.488134 4.274138 5.377422 3.687265 16 H 4.780315 2.763860 3.635309 4.512797 2.426870 11 12 13 14 15 11 H 0.000000 12 C 2.139403 0.000000 13 C 3.222293 1.317177 0.000000 14 H 2.529447 1.076066 2.068405 0.000000 15 H 4.124200 2.092945 1.073542 2.409972 0.000000 16 H 3.541818 2.094303 1.074778 3.039721 1.824240 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 -2.776220 -0.346173 0.167012 2 1 0 -3.395977 -1.209091 0.320043 3 1 0 -3.233429 0.607453 0.358859 4 6 0 -1.527628 -0.445548 -0.240933 5 6 0 -0.607595 0.729241 -0.474316 6 1 0 -1.110774 -1.418064 -0.433013 7 6 0 0.609989 0.734409 0.480783 8 1 0 -0.244720 0.719124 -1.497879 9 1 0 -1.166140 1.649096 -0.333330 10 1 0 1.167320 1.653550 0.334954 11 1 0 0.245813 0.727259 1.503764 12 6 0 1.532630 -0.441081 0.256315 13 6 0 2.769592 -0.348013 -0.186651 14 1 0 1.125751 -1.411824 0.479979 15 1 0 3.385120 -1.214940 -0.335161 16 1 0 3.222428 0.600427 -0.411479 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4988337 1.6167126 1.5133963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0008646316 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) = -231.691361046 A.U. after 12 cycles Convg = 0.5978D-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 0.001068074 0.000619518 0.000803641 2 1 0.000371172 0.000055152 -0.000191622 3 1 -0.000010331 -0.000233739 -0.000097133 4 6 -0.001228722 0.000227934 -0.000490691 5 6 -0.003542410 0.000470555 0.001194037 6 1 -0.000011110 0.000114607 -0.000202473 7 6 0.003981698 -0.000693903 -0.000085695 8 1 0.000207543 -0.000254495 -0.000817490 9 1 0.000249341 0.000261459 -0.000077319 10 1 -0.000289923 -0.000183155 0.000294781 11 1 -0.000099246 0.000186969 -0.000378510 12 6 0.000378915 0.000136846 -0.000745991 13 6 -0.000631252 -0.000817325 0.000479940 14 1 0.000023767 -0.000079698 0.000292791 15 1 -0.000202382 -0.000020058 0.000008935 16 1 -0.000265132 0.000209332 0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981698 RMS 0.000894155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003156686 RMS 0.000515733 Search for a local minimum. Step number 13 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 12 13 DE= -7.77D-04 DEPred=-7.69D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D+00 1.2529D+00 Trust test= 1.01D+00 RLast= 4.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.00338 0.00584 0.01510 0.02191 Eigenvalues --- 0.03038 0.03105 0.03122 0.03582 0.04181 Eigenvalues --- 0.04422 0.05536 0.05664 0.09363 0.09885 Eigenvalues --- 0.12601 0.13045 0.15491 0.15876 0.16007 Eigenvalues --- 0.16056 0.16149 0.17104 0.19632 0.21790 Eigenvalues --- 0.22330 0.25530 0.29574 0.31300 0.31340 Eigenvalues --- 0.31429 0.31550 0.31925 0.32938 0.33102 Eigenvalues --- 0.33864 0.33886 0.33951 0.33999 0.34510 Eigenvalues --- 0.55858 0.64891 RFO step: Lambda=-1.80175945D-04 EMin= 1.08152866D-03 Quartic linear search produced a step of 0.12040. Iteration 1 RMS(Cart)= 0.03888079 RMS(Int)= 0.00052370 Iteration 2 RMS(Cart)= 0.00111838 RMS(Int)= 0.00002701 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00006 -0.00005 -0.00036 -0.00041 2.02798 R2 2.03112 -0.00001 0.00019 -0.00019 0.00000 2.03112 R3 2.48933 -0.00137 0.00024 -0.00341 -0.00317 2.48617 R4 2.85409 -0.00022 0.00019 0.00016 0.00035 2.85443 R5 2.03218 0.00021 0.00014 0.00026 0.00041 2.03259 R6 2.92435 0.00316 -0.00106 0.01055 0.00949 2.93384 R7 2.05230 -0.00025 -0.00026 -0.00139 -0.00165 2.05065 R8 2.05101 -0.00025 0.00036 -0.00093 -0.00057 2.05044 R9 2.04990 0.00007 0.00006 -0.00006 0.00000 2.04990 R10 2.05204 -0.00018 -0.00008 -0.00142 -0.00150 2.05054 R11 2.85557 -0.00060 0.00018 -0.00021 -0.00003 2.85554 R12 2.48910 -0.00122 0.00017 -0.00204 -0.00187 2.48724 R13 2.03347 -0.00025 0.00010 -0.00097 -0.00087 2.03260 R14 2.02870 -0.00011 0.00020 -0.00047 -0.00027 2.02843 R15 2.03104 -0.00002 0.00004 -0.00019 -0.00015 2.03088 A1 2.02887 0.00014 0.00001 0.00122 0.00122 2.03008 A2 2.13031 -0.00062 0.00057 -0.00442 -0.00386 2.12646 A3 2.12398 0.00048 -0.00058 0.00325 0.00267 2.12665 A4 2.17313 -0.00038 0.00133 -0.00500 -0.00377 2.16936 A5 2.08398 0.00016 -0.00185 0.00234 0.00039 2.08437 A6 2.02607 0.00023 0.00067 0.00272 0.00328 2.02935 A7 1.96765 0.00018 -0.00418 -0.00175 -0.00594 1.96172 A8 1.91977 -0.00043 0.00232 -0.00473 -0.00243 1.91734 A9 1.90252 0.00026 -0.00044 0.00405 0.00362 1.90614 A10 1.89528 0.00000 0.00059 -0.00197 -0.00140 1.89389 A11 1.89854 -0.00022 0.00214 0.00162 0.00375 1.90229 A12 1.87787 0.00021 -0.00025 0.00306 0.00280 1.88067 A13 1.90086 -0.00034 0.00224 -0.00067 0.00156 1.90242 A14 1.89393 0.00013 0.00042 -0.00154 -0.00112 1.89280 A15 1.96723 -0.00004 -0.00338 -0.00219 -0.00558 1.96165 A16 1.88024 0.00006 0.00022 0.00087 0.00108 1.88133 A17 1.90230 0.00040 -0.00108 0.00436 0.00329 1.90559 A18 1.91727 -0.00020 0.00175 -0.00073 0.00101 1.91829 A19 2.17534 -0.00083 0.00101 -0.00729 -0.00631 2.16902 A20 2.02642 0.00026 0.00084 0.00282 0.00363 2.03005 A21 2.08143 0.00057 -0.00183 0.00446 0.00261 2.08404 A22 2.12693 -0.00012 0.00010 -0.00053 -0.00045 2.12648 A23 2.12748 -0.00003 0.00000 -0.00042 -0.00044 2.12703 A24 2.02874 0.00015 -0.00010 0.00105 0.00093 2.02967 D1 3.14125 0.00026 0.00496 0.01280 0.01773 -3.12421 D2 0.00503 0.00005 -0.00133 -0.00279 -0.00409 0.00094 D3 0.00721 -0.00006 0.00734 0.00365 0.01096 0.01816 D4 -3.12902 -0.00027 0.00105 -0.01194 -0.01086 -3.13988 D5 2.02787 -0.00026 -0.01043 -0.04263 -0.05306 1.97481 D6 -2.13725 -0.00045 -0.01083 -0.04971 -0.06056 -2.19781 D7 -0.08220 -0.00029 -0.01005 -0.04635 -0.05644 -0.13864 D8 -1.11893 -0.00006 -0.00440 -0.02751 -0.03188 -1.15081 D9 0.99913 -0.00024 -0.00480 -0.03459 -0.03938 0.95976 D10 3.05418 -0.00008 -0.00402 -0.03124 -0.03525 3.01893 D11 -3.03519 -0.00011 0.00504 -0.02017 -0.01513 -3.05031 D12 -0.99291 -0.00015 0.00674 -0.02036 -0.01360 -1.00651 D13 1.13460 -0.00035 0.00704 -0.02380 -0.01673 1.11787 D14 1.11608 0.00032 0.00444 -0.01162 -0.00719 1.10890 D15 -3.12482 0.00028 0.00614 -0.01181 -0.00567 -3.13049 D16 -0.99731 0.00008 0.00644 -0.01525 -0.00880 -1.00611 D17 -0.92284 0.00019 0.00327 -0.01507 -0.01182 -0.93466 D18 1.11944 0.00014 0.00497 -0.01526 -0.01030 1.10914 D19 -3.03624 -0.00006 0.00527 -0.01869 -0.01343 -3.04966 D20 1.99459 -0.00025 -0.01785 -0.04549 -0.06333 1.93126 D21 -1.14501 -0.00020 -0.01533 -0.03646 -0.05177 -1.19678 D22 -0.11799 -0.00008 -0.01768 -0.04625 -0.06394 -0.18193 D23 3.02559 -0.00002 -0.01516 -0.03722 -0.05238 2.97322 D24 -2.17433 -0.00027 -0.01833 -0.04945 -0.06780 -2.24212 D25 0.96926 -0.00021 -0.01581 -0.04042 -0.05623 0.91303 D26 -3.13561 0.00012 0.00293 0.01100 0.01392 -3.12170 D27 0.01561 -0.00025 0.00467 -0.00150 0.00315 0.01876 D28 0.00393 0.00006 0.00031 0.00170 0.00202 0.00595 D29 -3.12803 -0.00031 0.00204 -0.01080 -0.00875 -3.13678 Item Value Threshold Converged? Maximum Force 0.003157 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.138519 0.001800 NO RMS Displacement 0.039308 0.001200 NO Predicted change in Energy=-1.026834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335015 1.918635 -0.278502 2 1 0 -2.884291 1.602927 -1.144701 3 1 0 -2.687526 1.552825 0.668686 4 6 0 -1.288427 2.710449 -0.370950 5 6 0 -0.463031 3.171158 0.807217 6 1 0 -0.970248 3.054879 -1.338961 7 6 0 0.977476 2.592666 0.782684 8 1 0 -0.399256 4.254430 0.811470 9 1 0 -0.950986 2.864824 1.726668 10 1 0 1.489362 2.880808 1.694632 11 1 0 0.912380 1.509633 0.767025 12 6 0 1.772433 3.077658 -0.407364 13 6 0 2.792793 3.905412 -0.329631 14 1 0 1.456340 2.717990 -1.370511 15 1 0 3.319208 4.238950 -1.203600 16 1 0 3.144524 4.285674 0.611994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073162 0.000000 3 H 1.074824 1.824719 0.000000 4 C 1.315622 2.090951 2.092467 0.000000 5 C 2.500385 3.483078 2.754373 1.510500 0.000000 6 H 2.068384 2.410283 3.039055 1.075599 2.208363 7 C 3.543025 4.428052 3.811365 2.545400 1.552519 8 H 3.223529 4.127042 3.543337 2.138369 1.085156 9 H 2.613716 3.684400 2.419966 2.130187 1.085049 10 H 4.409636 5.368764 4.501388 3.465799 2.164173 11 H 3.435984 4.251837 3.601508 2.753271 2.157322 12 C 4.269785 4.939998 4.834691 3.083023 2.545830 13 C 5.499482 6.180215 6.046916 4.252763 3.525896 14 H 4.025645 4.487252 4.763146 2.921116 2.938000 15 H 6.181416 6.740585 6.841168 4.925436 4.414623 16 H 6.034998 6.828596 6.440845 4.806097 3.780835 6 7 8 9 10 6 H 0.000000 7 C 2.916958 0.000000 8 H 2.527708 2.158166 0.000000 9 H 3.071574 2.164288 1.752998 0.000000 10 H 3.909305 1.084759 2.496736 2.440611 0.000000 11 H 3.219821 1.085100 3.042413 2.495915 1.753135 12 C 2.896668 1.511089 2.754375 3.466468 2.130087 13 C 3.987810 2.501184 3.407800 4.396256 2.616560 14 H 2.450064 2.209359 3.250373 3.925467 3.069642 15 H 4.451940 3.484148 4.229388 5.358101 3.686820 16 H 4.717248 2.755270 3.549528 4.475994 2.425967 11 12 13 14 15 11 H 0.000000 12 C 2.139529 0.000000 13 C 3.237030 1.316189 0.000000 14 H 2.514971 1.075606 2.068698 0.000000 15 H 4.138279 2.091675 1.073398 2.410696 0.000000 16 H 3.565516 2.093091 1.074696 3.039396 1.824577 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 -2.748198 -0.356557 0.174706 2 1 0 -3.357592 -1.226454 0.328315 3 1 0 -3.202971 0.590166 0.403057 4 6 0 -1.512916 -0.444186 -0.269436 5 6 0 -0.599995 0.739748 -0.485038 6 1 0 -1.097060 -1.411947 -0.487191 7 6 0 0.604163 0.744431 0.494910 8 1 0 -0.217714 0.730270 -1.500584 9 1 0 -1.166176 1.655923 -0.353159 10 1 0 1.169209 1.659885 0.355743 11 1 0 0.220808 0.742482 1.510035 12 6 0 1.519261 -0.440154 0.288161 13 6 0 2.738434 -0.358512 -0.201029 14 1 0 1.120476 -1.402923 0.554570 15 1 0 3.348951 -1.229013 -0.348267 16 1 0 3.177579 0.582991 -0.476161 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1516903 1.6437131 1.5392010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3699913570 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) = -231.691473800 A.U. after 11 cycles Convg = 0.2211D-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 -0.000705056 -0.000738873 0.000109668 2 1 -0.000287246 0.000016055 -0.000104209 3 1 -0.000055648 0.000009213 -0.000106139 4 6 0.001021051 -0.000292829 0.000293307 5 6 -0.001567277 0.000448699 -0.000127309 6 1 -0.000088675 0.000652366 0.000251301 7 6 0.001531453 -0.000347960 -0.000396899 8 1 0.000456217 0.000218140 -0.000270273 9 1 0.000386833 -0.000020677 -0.000085520 10 1 -0.000413605 0.000085792 0.000112133 11 1 -0.000205841 -0.000181822 -0.000214124 12 6 -0.000334127 0.000249376 0.000435208 13 6 0.000070495 0.000465022 -0.000163124 14 1 -0.000083676 -0.000380844 0.000220375 15 1 0.000227580 -0.000158403 0.000019894 16 1 0.000047522 -0.000023255 0.000025710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567277 RMS 0.000453292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001256065 RMS 0.000313315 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.13D-04 DEPred=-1.03D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D+00 5.7892D-01 Trust test= 1.10D+00 RLast= 1.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00225 0.00530 0.01527 0.02428 Eigenvalues --- 0.03039 0.03109 0.03309 0.03695 0.04224 Eigenvalues --- 0.04495 0.05545 0.05639 0.09311 0.10218 Eigenvalues --- 0.12670 0.13004 0.15578 0.15837 0.16009 Eigenvalues --- 0.16052 0.16143 0.17877 0.19926 0.21781 Eigenvalues --- 0.22327 0.26854 0.29433 0.30843 0.31325 Eigenvalues --- 0.31440 0.31558 0.31755 0.32005 0.33024 Eigenvalues --- 0.33868 0.33897 0.33943 0.33977 0.34505 Eigenvalues --- 0.57962 0.66741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.61794902D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15303 -0.15303 Iteration 1 RMS(Cart)= 0.02174843 RMS(Int)= 0.00019009 Iteration 2 RMS(Cart)= 0.00025539 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02798 0.00023 -0.00006 0.00074 0.00067 2.02866 R2 2.03112 -0.00008 0.00000 -0.00003 -0.00003 2.03109 R3 2.48617 0.00126 -0.00048 0.00242 0.00194 2.48810 R4 2.85443 -0.00018 0.00005 -0.00068 -0.00063 2.85380 R5 2.03259 -0.00004 0.00006 0.00057 0.00063 2.03322 R6 2.93384 0.00089 0.00145 0.00339 0.00485 2.93868 R7 2.05065 0.00024 -0.00025 0.00053 0.00028 2.05093 R8 2.05044 -0.00024 -0.00009 -0.00058 -0.00067 2.04977 R9 2.04990 -0.00008 0.00000 0.00003 0.00003 2.04993 R10 2.05054 0.00020 -0.00023 0.00043 0.00020 2.05074 R11 2.85554 -0.00041 0.00000 -0.00183 -0.00183 2.85371 R12 2.48724 0.00044 -0.00029 0.00067 0.00038 2.48762 R13 2.03260 -0.00005 -0.00013 0.00017 0.00003 2.03263 R14 2.02843 0.00005 -0.00004 0.00022 0.00018 2.02861 R15 2.03088 0.00003 -0.00002 0.00024 0.00022 2.03110 A1 2.03008 -0.00013 0.00019 -0.00076 -0.00058 2.02950 A2 2.12646 0.00009 -0.00059 -0.00002 -0.00061 2.12584 A3 2.12665 0.00004 0.00041 0.00077 0.00117 2.12782 A4 2.16936 0.00054 -0.00058 0.00486 0.00427 2.17363 A5 2.08437 0.00010 0.00006 -0.00155 -0.00150 2.08287 A6 2.02935 -0.00064 0.00050 -0.00324 -0.00274 2.02661 A7 1.96172 0.00065 -0.00091 -0.00229 -0.00320 1.95852 A8 1.91734 -0.00009 -0.00037 0.00149 0.00110 1.91844 A9 1.90614 0.00000 0.00055 0.00285 0.00340 1.90954 A10 1.89389 -0.00035 -0.00021 -0.00327 -0.00349 1.89039 A11 1.90229 -0.00050 0.00057 -0.00204 -0.00146 1.90083 A12 1.88067 0.00027 0.00043 0.00346 0.00388 1.88455 A13 1.90242 -0.00054 0.00024 -0.00310 -0.00286 1.89957 A14 1.89280 -0.00015 -0.00017 -0.00119 -0.00136 1.89144 A15 1.96165 0.00051 -0.00085 -0.00283 -0.00368 1.95797 A16 1.88133 0.00020 0.00017 0.00264 0.00280 1.88412 A17 1.90559 0.00012 0.00050 0.00318 0.00368 1.90927 A18 1.91829 -0.00016 0.00016 0.00145 0.00160 1.91988 A19 2.16902 0.00041 -0.00097 0.00286 0.00189 2.17091 A20 2.03005 -0.00057 0.00056 -0.00258 -0.00203 2.02802 A21 2.08404 0.00016 0.00040 -0.00022 0.00017 2.08421 A22 2.12648 0.00008 -0.00007 0.00055 0.00048 2.12696 A23 2.12703 -0.00003 -0.00007 -0.00029 -0.00037 2.12666 A24 2.02967 -0.00005 0.00014 -0.00025 -0.00012 2.02955 D1 -3.12421 -0.00030 0.00271 -0.00556 -0.00284 -3.12705 D2 0.00094 0.00000 -0.00063 0.00009 -0.00054 0.00040 D3 0.01816 -0.00012 0.00168 0.00127 0.00294 0.02111 D4 -3.13988 0.00017 -0.00166 0.00691 0.00525 -3.13463 D5 1.97481 -0.00006 -0.00812 -0.02993 -0.03806 1.93675 D6 -2.19781 -0.00013 -0.00927 -0.03458 -0.04385 -2.24167 D7 -0.13864 0.00015 -0.00864 -0.02782 -0.03645 -0.17509 D8 -1.15081 -0.00035 -0.00488 -0.03542 -0.04030 -1.19111 D9 0.95976 -0.00042 -0.00603 -0.04007 -0.04610 0.91365 D10 3.01893 -0.00015 -0.00539 -0.03331 -0.03870 2.98023 D11 -3.05031 0.00012 -0.00231 0.01935 0.01704 -3.03328 D12 -1.00651 -0.00002 -0.00208 0.02013 0.01805 -0.98847 D13 1.11787 0.00001 -0.00256 0.01931 0.01675 1.13462 D14 1.10890 0.00006 -0.00110 0.02121 0.02011 1.12900 D15 -3.13049 -0.00008 -0.00087 0.02199 0.02112 -3.10937 D16 -1.00611 -0.00006 -0.00135 0.02117 0.01982 -0.98629 D17 -0.93466 0.00021 -0.00181 0.02004 0.01824 -0.91642 D18 1.10914 0.00007 -0.00158 0.02082 0.01924 1.12839 D19 -3.04966 0.00009 -0.00205 0.02000 0.01795 -3.03171 D20 1.93126 -0.00009 -0.00969 -0.02814 -0.03783 1.89343 D21 -1.19678 -0.00027 -0.00792 -0.03283 -0.04076 -1.23753 D22 -0.18193 0.00018 -0.00978 -0.02457 -0.03434 -0.21627 D23 2.97322 0.00000 -0.00801 -0.02926 -0.03727 2.93595 D24 -2.24212 -0.00005 -0.01037 -0.03052 -0.04090 -2.28302 D25 0.91303 -0.00022 -0.00860 -0.03522 -0.04383 0.86920 D26 -3.12170 -0.00032 0.00213 -0.00740 -0.00527 -3.12697 D27 0.01876 -0.00005 0.00048 0.00045 0.00093 0.01969 D28 0.00595 -0.00014 0.00031 -0.00259 -0.00228 0.00367 D29 -3.13678 0.00013 -0.00134 0.00527 0.00393 -3.13285 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.060302 0.001800 NO RMS Displacement 0.021772 0.001200 NO Predicted change in Energy=-4.412943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325731 1.912337 -0.276511 2 1 0 -2.879646 1.602738 -1.142403 3 1 0 -2.665877 1.528906 0.668207 4 6 0 -1.291840 2.722510 -0.367346 5 6 0 -0.458967 3.182638 0.805345 6 1 0 -0.990853 3.086789 -1.333957 7 6 0 0.974938 2.581337 0.780028 8 1 0 -0.375163 4.264673 0.797415 9 1 0 -0.946022 2.891352 1.729731 10 1 0 1.486182 2.856078 1.696481 11 1 0 0.891818 1.499616 0.754760 12 6 0 1.775490 3.065697 -0.405288 13 6 0 2.781649 3.910961 -0.327463 14 1 0 1.476994 2.686776 -1.366686 15 1 0 3.315150 4.238798 -1.199406 16 1 0 3.117613 4.307710 0.613251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073519 0.000000 3 H 1.074807 1.824679 0.000000 4 C 1.316647 2.091824 2.094048 0.000000 5 C 2.503774 3.485612 2.761175 1.510166 0.000000 6 H 2.068678 2.409697 3.039962 1.075933 2.206514 7 C 3.529624 4.417149 3.791523 2.544539 1.555084 8 H 3.239061 4.137780 3.570502 2.138979 1.085305 9 H 2.624323 3.694399 2.437416 2.132095 1.084694 10 H 4.394772 5.356359 4.478653 3.463327 2.164341 11 H 3.403891 4.223008 3.558869 2.742800 2.158644 12 C 4.262256 4.934964 4.820773 3.086702 2.544033 13 C 5.484744 6.167842 6.028356 4.243503 3.509316 14 H 4.030998 4.495080 4.758658 2.943875 2.951532 15 H 6.171199 6.732574 6.826725 4.920957 4.402097 16 H 6.013274 6.809280 6.416660 4.787244 3.754279 6 7 8 9 10 6 H 0.000000 7 C 2.930656 0.000000 8 H 2.511818 2.157938 0.000000 9 H 3.070243 2.165209 1.755308 0.000000 10 H 3.920776 1.084776 2.501413 2.432687 0.000000 11 H 3.228979 1.085204 3.041809 2.503029 1.755021 12 C 2.918136 1.510120 2.740319 3.463428 2.131918 13 C 3.990495 2.501727 3.369855 4.378034 2.624378 14 H 2.500269 2.207160 3.256313 3.937087 3.067855 15 H 4.459472 3.484527 4.195996 5.343505 3.693670 16 H 4.707627 2.756671 3.497893 4.445866 2.437660 11 12 13 14 15 11 H 0.000000 12 C 2.139906 0.000000 13 C 3.249192 1.316390 0.000000 14 H 2.500462 1.075623 2.068994 0.000000 15 H 4.146615 2.092210 1.073492 2.411550 0.000000 16 H 3.586025 2.093158 1.074813 3.039606 1.824690 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 -2.741277 -0.354821 0.181365 2 1 0 -3.353429 -1.224531 0.327366 3 1 0 -3.189606 0.589888 0.429832 4 6 0 -1.512339 -0.441350 -0.283160 5 6 0 -0.592196 0.737182 -0.495292 6 1 0 -1.106869 -1.408268 -0.524603 7 6 0 0.598137 0.741337 0.505395 8 1 0 -0.190268 0.715742 -1.503201 9 1 0 -1.153164 1.658128 -0.378102 10 1 0 1.158673 1.661440 0.379107 11 1 0 0.197291 0.729590 1.513786 12 6 0 1.518461 -0.438470 0.301623 13 6 0 2.729658 -0.357262 -0.207585 14 1 0 1.130501 -1.398932 0.591387 15 1 0 3.345309 -1.225586 -0.346775 16 1 0 3.158900 0.582834 -0.502871 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0632370 1.6485067 1.5477132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4122850552 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) = -231.691512995 A.U. after 10 cycles Convg = 0.9651D-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 0.000023125 0.000366550 0.000182884 2 1 0.000036875 -0.000059812 0.000069270 3 1 0.000118306 -0.000025114 -0.000013476 4 6 -0.000129723 -0.000336718 -0.000321694 5 6 -0.000495064 -0.000327905 -0.000257508 6 1 0.000081471 0.000312295 0.000297074 7 6 0.000132667 0.000317487 0.000045160 8 1 -0.000007762 -0.000076895 0.000023881 9 1 0.000064269 -0.000008280 -0.000022973 10 1 -0.000116995 0.000028717 -0.000086456 11 1 0.000067263 0.000092513 -0.000008886 12 6 0.000352048 -0.000178025 -0.000078237 13 6 0.000175250 -0.000023116 0.000084912 14 1 -0.000238761 -0.000133054 0.000066762 15 1 -0.000063556 0.000039281 0.000037742 16 1 0.000000586 0.000012075 -0.000018454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495064 RMS 0.000176284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000592204 RMS 0.000170204 Search for a local minimum. Step number 15 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 13 14 15 DE= -3.92D-05 DEPred=-4.41D-05 R= 8.88D-01 SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D+00 4.5132D-01 Trust test= 8.88D-01 RLast= 1.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00318 0.00501 0.01541 0.02428 Eigenvalues --- 0.03033 0.03107 0.03334 0.03665 0.04271 Eigenvalues --- 0.04497 0.05565 0.05709 0.09269 0.09989 Eigenvalues --- 0.12466 0.12979 0.15639 0.15909 0.16007 Eigenvalues --- 0.16046 0.16140 0.17957 0.19877 0.21879 Eigenvalues --- 0.22334 0.26748 0.29141 0.30008 0.31325 Eigenvalues --- 0.31446 0.31511 0.31686 0.32079 0.33240 Eigenvalues --- 0.33867 0.33902 0.33938 0.33984 0.34732 Eigenvalues --- 0.58213 0.66716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.96361107D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86104 0.28157 -0.14262 Iteration 1 RMS(Cart)= 0.02925379 RMS(Int)= 0.00025378 Iteration 2 RMS(Cart)= 0.00034863 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02866 -0.00006 -0.00015 0.00020 0.00004 2.02870 R2 2.03109 -0.00004 0.00000 -0.00014 -0.00014 2.03095 R3 2.48810 -0.00030 -0.00072 0.00042 -0.00030 2.48780 R4 2.85380 -0.00032 0.00014 -0.00058 -0.00044 2.85336 R5 2.03322 -0.00014 -0.00003 -0.00043 -0.00046 2.03275 R6 2.93868 0.00022 0.00068 0.00193 0.00261 2.94129 R7 2.05093 -0.00008 -0.00027 0.00014 -0.00014 2.05079 R8 2.04977 -0.00005 0.00001 -0.00022 -0.00020 2.04957 R9 2.04993 -0.00012 0.00000 -0.00029 -0.00030 2.04963 R10 2.05074 -0.00010 -0.00024 -0.00011 -0.00035 2.05039 R11 2.85371 -0.00004 0.00025 -0.00001 0.00024 2.85395 R12 2.48762 0.00011 -0.00032 0.00014 -0.00018 2.48744 R13 2.03263 0.00005 -0.00013 0.00004 -0.00009 2.03255 R14 2.02861 -0.00005 -0.00006 0.00006 0.00000 2.02861 R15 2.03110 -0.00001 -0.00005 0.00008 0.00002 2.03113 A1 2.02950 0.00001 0.00025 -0.00012 0.00013 2.02963 A2 2.12584 0.00011 -0.00047 0.00082 0.00035 2.12620 A3 2.12782 -0.00013 0.00022 -0.00069 -0.00047 2.12735 A4 2.17363 -0.00033 -0.00113 -0.00016 -0.00130 2.17233 A5 2.08287 0.00052 0.00026 0.00163 0.00189 2.08475 A6 2.02661 -0.00018 0.00085 -0.00139 -0.00055 2.02605 A7 1.95852 0.00051 -0.00040 0.00179 0.00138 1.95990 A8 1.91844 -0.00021 -0.00050 0.00019 -0.00032 1.91812 A9 1.90954 -0.00006 0.00004 0.00067 0.00072 1.91026 A10 1.89039 -0.00009 0.00029 -0.00123 -0.00095 1.88945 A11 1.90083 -0.00024 0.00074 -0.00191 -0.00117 1.89966 A12 1.88455 0.00007 -0.00014 0.00042 0.00028 1.88483 A13 1.89957 -0.00022 0.00062 -0.00140 -0.00078 1.89879 A14 1.89144 -0.00013 0.00003 -0.00146 -0.00143 1.89002 A15 1.95797 0.00059 -0.00028 0.00219 0.00191 1.95988 A16 1.88412 0.00009 -0.00023 0.00041 0.00017 1.88429 A17 1.90927 -0.00008 -0.00004 0.00120 0.00116 1.91043 A18 1.91988 -0.00028 -0.00008 -0.00103 -0.00111 1.91878 A19 2.17091 0.00005 -0.00116 0.00064 -0.00053 2.17039 A20 2.02802 -0.00030 0.00080 -0.00117 -0.00037 2.02764 A21 2.08421 0.00026 0.00035 0.00055 0.00089 2.08510 A22 2.12696 0.00000 -0.00013 0.00021 0.00008 2.12704 A23 2.12666 0.00002 -0.00001 -0.00023 -0.00024 2.12643 A24 2.02955 -0.00001 0.00015 0.00001 0.00016 2.02971 D1 -3.12705 0.00000 0.00292 -0.00212 0.00080 -3.12625 D2 0.00040 0.00011 -0.00051 0.00449 0.00398 0.00438 D3 0.02111 -0.00014 0.00115 -0.00278 -0.00163 0.01948 D4 -3.13463 -0.00002 -0.00228 0.00383 0.00155 -3.13307 D5 1.93675 -0.00002 -0.00228 -0.01692 -0.01920 1.91755 D6 -2.24167 0.00006 -0.00254 -0.01716 -0.01970 -2.26137 D7 -0.17509 -0.00001 -0.00298 -0.01614 -0.01912 -0.19422 D8 -1.19111 -0.00014 0.00105 -0.02336 -0.02230 -1.21341 D9 0.91365 -0.00005 0.00079 -0.02360 -0.02280 0.89085 D10 2.98023 -0.00013 0.00035 -0.02258 -0.02222 2.95800 D11 -3.03328 -0.00001 -0.00452 -0.02857 -0.03309 -3.06637 D12 -0.98847 -0.00009 -0.00445 -0.02966 -0.03410 -1.02257 D13 1.13462 -0.00015 -0.00471 -0.03054 -0.03525 1.09937 D14 1.12900 -0.00001 -0.00382 -0.02911 -0.03293 1.09608 D15 -3.10937 -0.00010 -0.00374 -0.03020 -0.03394 3.13987 D16 -0.98629 -0.00015 -0.00401 -0.03108 -0.03509 -1.02138 D17 -0.91642 0.00009 -0.00422 -0.02787 -0.03209 -0.94851 D18 1.12839 0.00000 -0.00414 -0.02896 -0.03311 1.09528 D19 -3.03171 -0.00005 -0.00441 -0.02985 -0.03425 -3.06597 D20 1.89343 0.00003 -0.00378 -0.00602 -0.00979 1.88364 D21 -1.23753 0.00004 -0.00172 -0.00752 -0.00924 -1.24677 D22 -0.21627 -0.00003 -0.00435 -0.00651 -0.01086 -0.22713 D23 2.93595 -0.00002 -0.00229 -0.00801 -0.01030 2.92565 D24 -2.28302 0.00007 -0.00398 -0.00712 -0.01110 -2.29413 D25 0.86920 0.00008 -0.00193 -0.00861 -0.01054 0.85865 D26 -3.12697 0.00006 0.00272 -0.00101 0.00170 -3.12527 D27 0.01969 0.00000 0.00032 0.00098 0.00130 0.02099 D28 0.00367 0.00005 0.00060 0.00052 0.00112 0.00479 D29 -3.13285 -0.00002 -0.00179 0.00251 0.00071 -3.13214 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.100270 0.001800 NO RMS Displacement 0.029357 0.001200 NO Predicted change in Energy=-1.566559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307916 1.914490 -0.294425 2 1 0 -2.857640 1.618201 -1.167643 3 1 0 -2.639790 1.500471 0.640188 4 6 0 -1.286935 2.742616 -0.364750 5 6 0 -0.461330 3.183741 0.820019 6 1 0 -0.993048 3.139850 -1.320228 7 6 0 0.974677 2.583870 0.795201 8 1 0 -0.377698 4.265703 0.829669 9 1 0 -0.953062 2.877536 1.736952 10 1 0 1.489966 2.873196 1.704688 11 1 0 0.891699 1.502059 0.787319 12 6 0 1.768894 3.048195 -0.402491 13 6 0 2.767920 3.903348 -0.345119 14 1 0 1.471098 2.645523 -1.354353 15 1 0 3.296337 4.217526 -1.225149 16 1 0 3.102561 4.322593 0.586278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073543 0.000000 3 H 1.074734 1.824712 0.000000 4 C 1.316488 2.091904 2.093572 0.000000 5 C 2.502571 3.484827 2.758881 1.509931 0.000000 6 H 2.069458 2.411514 3.040157 1.075687 2.205744 7 C 3.522893 4.412701 3.776527 2.546679 1.556463 8 H 3.243075 4.141091 3.577635 2.138491 1.085233 9 H 2.624801 3.694592 2.438083 2.132328 1.084586 10 H 4.397667 5.359755 4.480225 3.465660 2.164863 11 H 3.402617 4.230001 3.534553 2.759110 2.158659 12 C 4.232888 4.902567 4.787392 3.071301 2.546921 13 C 5.451810 6.127428 5.998998 4.217764 3.507626 14 H 3.992343 4.452890 4.710492 2.931806 2.958353 15 H 6.130079 6.680661 6.789659 4.891015 4.401305 16 H 5.987308 6.775985 6.398583 4.761139 3.748725 6 7 8 9 10 6 H 0.000000 7 C 2.942124 0.000000 8 H 2.503649 2.158395 0.000000 9 H 3.068673 2.165482 1.755339 0.000000 10 H 3.922573 1.084619 2.488554 2.443244 0.000000 11 H 3.267473 1.085018 3.041528 2.489353 1.754852 12 C 2.911866 1.510246 2.758333 3.466322 2.132752 13 C 3.959627 2.501413 3.377327 4.385546 2.626041 14 H 2.513471 2.206992 3.288310 3.935295 3.067560 15 H 4.423714 3.484358 4.209885 5.350421 3.695152 16 H 4.669866 2.755847 3.489222 4.456491 2.439684 11 12 13 14 15 11 H 0.000000 12 C 2.139079 0.000000 13 C 3.250971 1.316294 0.000000 14 H 2.495991 1.075578 2.069402 0.000000 15 H 4.148021 2.092172 1.073492 2.412340 0.000000 16 H 3.589393 2.092946 1.074826 3.039783 1.824790 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 -2.723096 -0.372604 0.189864 2 1 0 -3.326951 -1.249846 0.325136 3 1 0 -3.172011 0.562369 0.471562 4 6 0 -1.502257 -0.438759 -0.298313 5 6 0 -0.595210 0.752129 -0.495658 6 1 0 -1.094380 -1.394931 -0.574851 7 6 0 0.599415 0.756214 0.502056 8 1 0 -0.195526 0.748869 -1.504604 9 1 0 -1.164771 1.665672 -0.363880 10 1 0 1.167949 1.669304 0.362650 11 1 0 0.200382 0.761249 1.511021 12 6 0 1.507521 -0.435664 0.313338 13 6 0 2.714082 -0.374821 -0.209290 14 1 0 1.113663 -1.386450 0.625987 15 1 0 3.320670 -1.251035 -0.338465 16 1 0 3.148244 0.555828 -0.526540 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8182138 1.6654528 1.5597522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5498699122 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) = -231.691522363 A.U. after 10 cycles Convg = 0.9218D-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 0.000007847 0.000059160 -0.000031634 2 1 -0.000028869 0.000031272 0.000096937 3 1 0.000055165 -0.000048064 0.000025289 4 6 -0.000175301 -0.000140313 -0.000025394 5 6 0.000400574 -0.000224034 -0.000265015 6 1 0.000137873 0.000121952 0.000117773 7 6 -0.000520100 0.000184996 -0.000131062 8 1 -0.000049773 -0.000023410 -0.000062255 9 1 0.000094660 0.000022143 0.000059441 10 1 -0.000078303 0.000035682 -0.000011252 11 1 0.000069279 -0.000066566 -0.000066653 12 6 0.000076204 0.000014900 0.000153233 13 6 0.000264960 0.000076684 0.000051642 14 1 -0.000251148 -0.000085533 0.000075932 15 1 0.000009435 -0.000022787 0.000054792 16 1 -0.000012504 0.000063917 -0.000041774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520100 RMS 0.000141309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000486889 RMS 0.000121491 Search for a local minimum. Step number 16 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 13 14 15 16 DE= -9.37D-06 DEPred=-1.57D-05 R= 5.98D-01 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D+00 3.4983D-01 Trust test= 5.98D-01 RLast= 1.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00292 0.00449 0.01543 0.02386 Eigenvalues --- 0.03010 0.03108 0.03333 0.03620 0.04291 Eigenvalues --- 0.04540 0.05568 0.05707 0.09284 0.09766 Eigenvalues --- 0.12215 0.12993 0.15581 0.15891 0.16021 Eigenvalues --- 0.16073 0.16136 0.17945 0.19569 0.21817 Eigenvalues --- 0.22381 0.24692 0.29174 0.31116 0.31390 Eigenvalues --- 0.31481 0.31543 0.31808 0.32031 0.33282 Eigenvalues --- 0.33868 0.33896 0.33938 0.34020 0.34731 Eigenvalues --- 0.58315 0.66610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.34291662D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78359 0.24879 -0.08180 0.04943 Iteration 1 RMS(Cart)= 0.01250298 RMS(Int)= 0.00004481 Iteration 2 RMS(Cart)= 0.00006972 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02870 -0.00007 0.00003 -0.00022 -0.00019 2.02852 R2 2.03095 0.00002 0.00003 -0.00003 0.00000 2.03095 R3 2.48780 -0.00005 0.00028 -0.00071 -0.00042 2.48738 R4 2.85336 -0.00015 0.00006 -0.00064 -0.00058 2.85277 R5 2.03275 -0.00002 0.00010 -0.00010 0.00001 2.03276 R6 2.94129 -0.00049 -0.00088 0.00017 -0.00071 2.94058 R7 2.05079 -0.00003 0.00012 -0.00023 -0.00011 2.05068 R8 2.04957 0.00000 0.00005 -0.00009 -0.00004 2.04953 R9 2.04963 -0.00004 0.00007 -0.00019 -0.00013 2.04951 R10 2.05039 0.00006 0.00016 0.00009 0.00024 2.05063 R11 2.85395 -0.00017 -0.00011 -0.00077 -0.00088 2.85307 R12 2.48744 0.00028 0.00014 0.00006 0.00020 2.48764 R13 2.03255 0.00003 0.00006 0.00002 0.00008 2.03263 R14 2.02861 -0.00005 0.00002 -0.00013 -0.00012 2.02849 R15 2.03113 -0.00002 0.00001 -0.00011 -0.00010 2.03102 A1 2.02963 -0.00002 -0.00011 0.00014 0.00003 2.02966 A2 2.12620 0.00009 0.00009 0.00026 0.00035 2.12655 A3 2.12735 -0.00007 0.00001 -0.00038 -0.00038 2.12697 A4 2.17233 -0.00012 0.00061 -0.00098 -0.00038 2.17195 A5 2.08475 0.00028 -0.00048 0.00181 0.00134 2.08609 A6 2.02605 -0.00016 -0.00013 -0.00082 -0.00095 2.02510 A7 1.95990 0.00031 -0.00011 0.00166 0.00155 1.96145 A8 1.91812 -0.00013 0.00022 -0.00127 -0.00104 1.91708 A9 1.91026 -0.00003 -0.00022 0.00087 0.00064 1.91090 A10 1.88945 -0.00001 0.00016 0.00001 0.00017 1.88962 A11 1.89966 -0.00019 0.00002 -0.00134 -0.00132 1.89833 A12 1.88483 0.00004 -0.00007 0.00001 -0.00007 1.88476 A13 1.89879 -0.00012 0.00000 -0.00099 -0.00099 1.89779 A14 1.89002 -0.00002 0.00032 -0.00003 0.00029 1.89031 A15 1.95988 0.00026 -0.00026 0.00147 0.00121 1.96109 A16 1.88429 0.00005 0.00000 0.00012 0.00012 1.88441 A17 1.91043 -0.00007 -0.00030 0.00057 0.00028 1.91070 A18 1.91878 -0.00011 0.00024 -0.00119 -0.00094 1.91783 A19 2.17039 0.00014 0.00049 0.00017 0.00065 2.17104 A20 2.02764 -0.00033 -0.00016 -0.00176 -0.00193 2.02572 A21 2.08510 0.00020 -0.00032 0.00159 0.00128 2.08638 A22 2.12704 0.00000 0.00002 -0.00003 -0.00001 2.12703 A23 2.12643 0.00005 0.00006 0.00009 0.00015 2.12657 A24 2.02971 -0.00005 -0.00008 -0.00004 -0.00013 2.02958 D1 -3.12625 -0.00006 -0.00114 -0.00013 -0.00128 -3.12753 D2 0.00438 -0.00003 -0.00068 0.00068 0.00000 0.00438 D3 0.01948 -0.00008 -0.00009 -0.00317 -0.00326 0.01622 D4 -3.13307 -0.00004 0.00037 -0.00235 -0.00198 -3.13505 D5 1.91755 -0.00006 0.00555 -0.00604 -0.00049 1.91706 D6 -2.26137 0.00005 0.00584 -0.00581 0.00003 -2.26134 D7 -0.19422 0.00000 0.00575 -0.00603 -0.00028 -0.19450 D8 -1.21341 -0.00010 0.00510 -0.00684 -0.00175 -1.21516 D9 0.89085 0.00001 0.00539 -0.00661 -0.00122 0.88963 D10 2.95800 -0.00003 0.00530 -0.00683 -0.00154 2.95647 D11 -3.06637 0.00004 0.00846 0.00438 0.01284 -3.05352 D12 -1.02257 0.00003 0.00864 0.00397 0.01260 -1.00997 D13 1.09937 0.00004 0.00900 0.00340 0.01240 1.11176 D14 1.09608 0.00001 0.00813 0.00491 0.01304 1.10912 D15 3.13987 0.00000 0.00831 0.00449 0.01280 -3.13051 D16 -1.02138 0.00001 0.00867 0.00392 0.01260 -1.00878 D17 -0.94851 0.00007 0.00812 0.00563 0.01375 -0.93476 D18 1.09528 0.00006 0.00830 0.00521 0.01351 1.10879 D19 -3.06597 0.00007 0.00866 0.00464 0.01330 -3.05266 D20 1.88364 0.00001 0.00403 0.00886 0.01288 1.89652 D21 -1.24677 -0.00001 0.00324 0.00953 0.01277 -1.23400 D22 -0.22713 0.00004 0.00440 0.00876 0.01315 -0.21398 D23 2.92565 0.00002 0.00361 0.00943 0.01304 2.93869 D24 -2.29413 0.00008 0.00443 0.00898 0.01341 -2.28072 D25 0.85865 0.00007 0.00364 0.00965 0.01329 0.87195 D26 -3.12527 -0.00003 -0.00123 0.00036 -0.00086 -3.12613 D27 0.02099 -0.00006 -0.00041 -0.00230 -0.00271 0.01828 D28 0.00479 -0.00002 -0.00042 -0.00035 -0.00076 0.00403 D29 -3.13214 -0.00005 0.00041 -0.00301 -0.00261 -3.13475 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.040721 0.001800 NO RMS Displacement 0.012481 0.001200 NO Predicted change in Energy=-5.577585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312606 1.909264 -0.287499 2 1 0 -2.866315 1.608357 -1.156489 3 1 0 -2.638586 1.498329 0.650541 4 6 0 -1.292570 2.737427 -0.366399 5 6 0 -0.463284 3.185429 0.812813 6 1 0 -1.002190 3.131006 -1.324462 7 6 0 0.972903 2.586936 0.788761 8 1 0 -0.380874 4.267466 0.815288 9 1 0 -0.951288 2.884569 1.733472 10 1 0 1.484464 2.872094 1.701583 11 1 0 0.891093 1.504966 0.774860 12 6 0 1.771145 3.056899 -0.403457 13 6 0 2.778929 3.901253 -0.337484 14 1 0 1.467573 2.667071 -1.358885 15 1 0 3.310263 4.219205 -1.214323 16 1 0 3.117078 4.308644 0.597835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073444 0.000000 3 H 1.074733 1.824644 0.000000 4 C 1.316265 2.091821 2.093153 0.000000 5 C 2.501854 3.484231 2.757639 1.509623 0.000000 6 H 2.070057 2.412807 3.040405 1.075690 2.204841 7 C 3.523087 4.413752 3.774523 2.547432 1.556087 8 H 3.241735 4.139588 3.576664 2.137427 1.085174 9 H 2.624639 3.694309 2.437493 2.132506 1.084563 10 H 4.393317 5.356761 4.471181 3.465054 2.163750 11 H 3.399376 4.225981 3.531874 2.754963 2.158642 12 C 4.243529 4.916439 4.794349 3.080550 2.547256 13 C 5.467563 6.147920 6.008303 4.234670 3.513906 14 H 4.001486 4.465918 4.718505 2.934002 2.951809 15 H 6.149104 6.705966 6.802182 4.909247 4.406544 16 H 6.001859 6.794866 6.405335 4.779484 3.758567 6 7 8 9 10 6 H 0.000000 7 C 2.943249 0.000000 8 H 2.501221 2.158147 0.000000 9 H 3.068270 2.164157 1.755231 0.000000 10 H 3.925230 1.084552 2.492402 2.435993 0.000000 11 H 3.261239 1.085147 3.041536 2.493314 1.754977 12 C 2.923205 1.509782 2.753543 3.465228 2.132495 13 C 3.982997 2.501517 3.383393 4.386003 2.625377 14 H 2.513195 2.205335 3.271857 3.932031 3.067374 15 H 4.448995 3.484236 4.212617 5.350847 3.694693 16 H 4.695788 2.756487 3.504947 4.457496 2.438722 11 12 13 14 15 11 H 0.000000 12 C 2.138087 0.000000 13 C 3.247064 1.316402 0.000000 14 H 2.497135 1.075623 2.070295 0.000000 15 H 4.144432 2.092209 1.073431 2.413612 0.000000 16 H 3.584265 2.093081 1.074772 3.040458 1.824619 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 -2.729288 -0.365333 0.191699 2 1 0 -3.338570 -1.238464 0.328448 3 1 0 -3.171654 0.572732 0.473473 4 6 0 -1.509056 -0.439491 -0.296243 5 6 0 -0.596110 0.745975 -0.496648 6 1 0 -1.105631 -1.397873 -0.571670 7 6 0 0.598656 0.748978 0.500313 8 1 0 -0.197064 0.737099 -1.505750 9 1 0 -1.160464 1.663117 -0.367687 10 1 0 1.162581 1.665526 0.365468 11 1 0 0.200317 0.746438 1.509701 12 6 0 1.512097 -0.437284 0.305768 13 6 0 2.723976 -0.366952 -0.203464 14 1 0 1.116260 -1.392305 0.602774 15 1 0 3.334338 -1.239872 -0.336594 16 1 0 3.158239 0.568245 -0.506708 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9270878 1.6569493 1.5535923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4754257896 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) = -231.691528599 A.U. after 10 cycles Convg = 0.4538D-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 -0.000058202 -0.000224022 -0.000085573 2 1 -0.000051581 0.000006651 0.000030971 3 1 -0.000039535 0.000042562 0.000032507 4 6 0.000097504 0.000053814 -0.000020816 5 6 0.000409551 -0.000113701 -0.000093451 6 1 -0.000001687 0.000048235 0.000018408 7 6 -0.000414189 0.000060421 0.000008588 8 1 -0.000003330 0.000037774 0.000079813 9 1 -0.000053979 0.000016595 0.000000587 10 1 0.000051484 0.000007760 -0.000000183 11 1 0.000010810 -0.000016116 0.000046753 12 6 0.000003712 0.000109229 0.000048645 13 6 0.000000183 0.000050617 -0.000059054 14 1 -0.000013759 -0.000031057 -0.000024676 15 1 0.000023365 -0.000017356 0.000006788 16 1 0.000039654 -0.000031407 0.000010692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414189 RMS 0.000101152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000327106 RMS 0.000058637 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -6.24D-06 DEPred=-5.58D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 5.11D-02 DXNew= 5.0454D+00 1.5315D-01 Trust test= 1.12D+00 RLast= 5.11D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00311 0.00347 0.01552 0.02414 Eigenvalues --- 0.03056 0.03156 0.03526 0.03659 0.04308 Eigenvalues --- 0.04541 0.05568 0.05670 0.09291 0.10104 Eigenvalues --- 0.12686 0.13086 0.15663 0.15898 0.16034 Eigenvalues --- 0.16060 0.16146 0.18239 0.19192 0.21500 Eigenvalues --- 0.22373 0.25653 0.29765 0.31215 0.31370 Eigenvalues --- 0.31485 0.31537 0.31935 0.32172 0.33256 Eigenvalues --- 0.33879 0.33917 0.33941 0.34000 0.34600 Eigenvalues --- 0.59592 0.66326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.22335361D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03585 0.02751 -0.07437 -0.07143 0.08244 Iteration 1 RMS(Cart)= 0.00482255 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02852 0.00000 0.00002 -0.00007 -0.00005 2.02847 R2 2.03095 0.00002 -0.00001 0.00007 0.00007 2.03102 R3 2.48738 0.00022 0.00021 0.00002 0.00022 2.48760 R4 2.85277 0.00007 -0.00007 0.00024 0.00017 2.85295 R5 2.03276 0.00000 -0.00007 0.00004 -0.00003 2.03273 R6 2.94058 -0.00033 -0.00070 -0.00045 -0.00114 2.93944 R7 2.05068 0.00004 0.00012 -0.00001 0.00011 2.05079 R8 2.04953 0.00002 0.00004 0.00003 0.00007 2.04959 R9 2.04951 0.00003 -0.00002 0.00011 0.00008 2.04959 R10 2.05063 0.00001 0.00011 -0.00002 0.00009 2.05072 R11 2.85307 0.00007 0.00001 0.00010 0.00010 2.85318 R12 2.48764 0.00005 0.00015 -0.00016 -0.00002 2.48762 R13 2.03263 0.00004 0.00007 0.00002 0.00009 2.03272 R14 2.02849 0.00000 0.00002 -0.00005 -0.00003 2.02846 R15 2.03102 0.00001 0.00001 0.00000 0.00001 2.03103 A1 2.02966 -0.00002 -0.00008 -0.00002 -0.00011 2.02956 A2 2.12655 0.00007 0.00036 0.00006 0.00042 2.12697 A3 2.12697 -0.00004 -0.00028 -0.00004 -0.00032 2.12665 A4 2.17195 0.00000 0.00017 -0.00052 -0.00035 2.17160 A5 2.08609 0.00003 0.00015 0.00040 0.00056 2.08665 A6 2.02510 -0.00003 -0.00031 0.00011 -0.00020 2.02491 A7 1.96145 -0.00003 0.00067 -0.00012 0.00055 1.96200 A8 1.91708 0.00005 0.00013 0.00009 0.00022 1.91730 A9 1.91090 -0.00003 -0.00027 -0.00017 -0.00044 1.91046 A10 1.88962 0.00001 0.00010 0.00031 0.00041 1.89003 A11 1.89833 0.00004 -0.00041 0.00019 -0.00023 1.89811 A12 1.88476 -0.00003 -0.00026 -0.00030 -0.00056 1.88420 A13 1.89779 0.00006 -0.00018 0.00046 0.00027 1.89807 A14 1.89031 -0.00002 0.00003 -0.00005 -0.00002 1.89028 A15 1.96109 -0.00002 0.00066 -0.00018 0.00048 1.96157 A16 1.88441 -0.00002 -0.00010 -0.00018 -0.00029 1.88412 A17 1.91070 -0.00003 -0.00023 -0.00003 -0.00026 1.91044 A18 1.91783 0.00003 -0.00021 -0.00001 -0.00021 1.91762 A19 2.17104 0.00009 0.00049 -0.00020 0.00029 2.17133 A20 2.02572 -0.00006 -0.00037 -0.00007 -0.00044 2.02527 A21 2.08638 -0.00003 -0.00011 0.00028 0.00017 2.08654 A22 2.12703 0.00001 0.00004 -0.00007 -0.00003 2.12700 A23 2.12657 0.00000 0.00003 0.00002 0.00005 2.12662 A24 2.02958 -0.00001 -0.00007 0.00005 -0.00002 2.02956 D1 -3.12753 -0.00004 -0.00143 0.00002 -0.00140 -3.12893 D2 0.00438 -0.00003 0.00060 -0.00119 -0.00060 0.00379 D3 0.01622 0.00005 -0.00116 0.00184 0.00068 0.01690 D4 -3.13505 0.00006 0.00087 0.00062 0.00148 -3.13357 D5 1.91706 -0.00001 0.00356 -0.00531 -0.00175 1.91531 D6 -2.26134 0.00001 0.00423 -0.00493 -0.00071 -2.26205 D7 -0.19450 -0.00002 0.00383 -0.00535 -0.00152 -0.19602 D8 -1.21516 -0.00002 0.00160 -0.00413 -0.00253 -1.21769 D9 0.88963 0.00000 0.00227 -0.00376 -0.00149 0.88813 D10 2.95647 -0.00003 0.00187 -0.00417 -0.00231 2.95416 D11 -3.05352 0.00002 -0.00058 0.00016 -0.00042 -3.05394 D12 -1.00997 0.00002 -0.00079 0.00016 -0.00062 -1.01059 D13 1.11176 0.00003 -0.00059 0.00000 -0.00059 1.11117 D14 1.10912 -0.00003 -0.00125 -0.00009 -0.00133 1.10779 D15 -3.13051 -0.00003 -0.00146 -0.00008 -0.00154 -3.13205 D16 -1.00878 -0.00002 -0.00126 -0.00025 -0.00151 -1.01029 D17 -0.93476 -0.00002 -0.00077 0.00000 -0.00077 -0.93554 D18 1.10879 -0.00002 -0.00098 0.00000 -0.00098 1.10781 D19 -3.05266 0.00000 -0.00078 -0.00016 -0.00095 -3.05361 D20 1.89652 0.00005 0.00548 0.00398 0.00946 1.90598 D21 -1.23400 0.00003 0.00459 0.00278 0.00737 -1.22663 D22 -0.21398 0.00002 0.00543 0.00354 0.00897 -0.20501 D23 2.93869 -0.00001 0.00454 0.00234 0.00689 2.94557 D24 -2.28072 0.00004 0.00582 0.00379 0.00960 -2.27112 D25 0.87195 0.00001 0.00493 0.00259 0.00752 0.87946 D26 -3.12613 -0.00004 -0.00101 -0.00087 -0.00189 -3.12802 D27 0.01828 0.00003 -0.00028 -0.00026 -0.00055 0.01773 D28 0.00403 -0.00001 -0.00010 0.00036 0.00026 0.00429 D29 -3.13475 0.00006 0.00063 0.00097 0.00160 -3.13315 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.016354 0.001800 NO RMS Displacement 0.004821 0.001200 NO Predicted change in Energy=-1.203691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311645 1.905987 -0.287653 2 1 0 -2.866427 1.605017 -1.155905 3 1 0 -2.635679 1.493970 0.650626 4 6 0 -1.293922 2.737150 -0.366862 5 6 0 -0.464965 3.186186 0.812304 6 1 0 -1.005638 3.133255 -1.324497 7 6 0 0.971671 2.590332 0.788619 8 1 0 -0.384797 4.268449 0.815690 9 1 0 -0.952613 2.884129 1.732801 10 1 0 1.482955 2.876617 1.701296 11 1 0 0.891656 1.508173 0.775399 12 6 0 1.769716 3.060542 -0.403703 13 6 0 2.782788 3.898483 -0.337147 14 1 0 1.462244 2.674786 -1.359591 15 1 0 3.314658 4.215413 -1.214010 16 1 0 3.125733 4.300427 0.598788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.074767 1.824590 0.000000 4 C 1.316384 2.092149 2.093106 0.000000 5 C 2.501808 3.484389 2.757125 1.509714 0.000000 6 H 2.070480 2.413808 3.040625 1.075673 2.204779 7 C 3.522336 4.413957 3.772801 2.547470 1.555483 8 H 3.242119 4.139993 3.576514 2.137712 1.085233 9 H 2.624112 3.693702 2.436464 2.132294 1.084598 10 H 4.392838 5.357022 4.469762 3.465224 2.163453 11 H 3.398451 4.226405 3.529570 2.755340 2.158127 12 C 4.243109 4.917132 4.793044 3.080880 2.547206 13 C 5.470442 6.151746 6.009756 4.239002 3.518025 14 H 3.997792 4.463551 4.714687 2.930163 2.948354 15 H 6.151981 6.709945 6.803649 4.913444 4.410307 16 H 6.007012 6.800747 6.408803 4.786404 3.765664 6 7 8 9 10 6 H 0.000000 7 C 2.944448 0.000000 8 H 2.500901 2.157965 0.000000 9 H 3.067890 2.163485 1.754950 0.000000 10 H 3.926115 1.084597 2.491985 2.435783 0.000000 11 H 3.263461 1.085194 3.041394 2.492228 1.754868 12 C 2.925020 1.509835 2.754611 3.465090 2.132388 13 C 3.989061 2.501749 3.391091 4.389398 2.624695 14 H 2.510352 2.205130 3.268511 3.929153 3.067603 15 H 4.455136 3.484394 4.220007 5.354028 3.694120 16 H 4.704204 2.756890 3.517369 4.463719 2.437514 11 12 13 14 15 11 H 0.000000 12 C 2.138018 0.000000 13 C 3.244645 1.316392 0.000000 14 H 2.498948 1.075671 2.070425 0.000000 15 H 4.142203 2.092169 1.073415 2.413745 0.000000 16 H 3.580360 2.093103 1.074776 3.040583 1.824598 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 -2.729347 -0.365425 0.194363 2 1 0 -3.339758 -1.238006 0.329373 3 1 0 -3.170149 0.572496 0.479184 4 6 0 -1.510376 -0.439260 -0.297087 5 6 0 -0.597328 0.746400 -0.496568 6 1 0 -1.108240 -1.396856 -0.577030 7 6 0 0.598517 0.748075 0.498157 8 1 0 -0.200238 0.739984 -1.506522 9 1 0 -1.161648 1.663229 -0.364963 10 1 0 1.162594 1.664637 0.363690 11 1 0 0.201700 0.744659 1.508192 12 6 0 1.511786 -0.438048 0.301542 13 6 0 2.726880 -0.366270 -0.199739 14 1 0 1.113330 -1.394067 0.591937 15 1 0 3.337409 -1.239026 -0.333050 16 1 0 3.164207 0.570115 -0.494822 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9439126 1.6557072 1.5521717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4600017723 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) = -231.691529999 A.U. after 9 cycles Convg = 0.4387D-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 -0.000031225 -0.000005275 -0.000035470 2 1 0.000006038 -0.000024739 -0.000009914 3 1 0.000001609 -0.000003976 0.000001654 4 6 0.000026075 0.000021909 0.000025382 5 6 0.000155319 -0.000007826 0.000044462 6 1 -0.000032247 -0.000017732 -0.000023692 7 6 -0.000156829 0.000011405 -0.000012368 8 1 -0.000001342 0.000005902 0.000016486 9 1 -0.000045090 0.000015805 -0.000001728 10 1 0.000028132 0.000004074 -0.000008061 11 1 0.000011072 -0.000013584 0.000008827 12 6 0.000013946 -0.000045205 0.000056776 13 6 0.000031689 -0.000002201 -0.000034986 14 1 -0.000006934 0.000038076 -0.000017707 15 1 0.000004377 0.000014843 -0.000008738 16 1 -0.000004591 0.000008525 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156829 RMS 0.000038611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000079495 RMS 0.000025135 Search for a local minimum. Step number 18 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 13 14 15 16 17 18 DE= -1.40D-06 DEPred=-1.20D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D+00 6.4743D-02 Trust test= 1.16D+00 RLast= 2.16D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00224 0.00352 0.01635 0.02421 Eigenvalues --- 0.03060 0.03156 0.03647 0.03933 0.04296 Eigenvalues --- 0.04614 0.05566 0.05672 0.09291 0.10149 Eigenvalues --- 0.12637 0.13124 0.15740 0.15858 0.16033 Eigenvalues --- 0.16061 0.16148 0.17972 0.19955 0.21363 Eigenvalues --- 0.22499 0.26792 0.29252 0.30312 0.31355 Eigenvalues --- 0.31502 0.31508 0.31735 0.32045 0.33461 Eigenvalues --- 0.33872 0.33898 0.33943 0.34022 0.35188 Eigenvalues --- 0.59664 0.66031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.06025697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13390 -0.09316 -0.02240 -0.02530 0.00695 Iteration 1 RMS(Cart)= 0.00261570 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02847 0.00001 -0.00002 0.00004 0.00002 2.02849 R2 2.03102 0.00000 0.00001 0.00002 0.00002 2.03104 R3 2.48760 0.00004 -0.00001 0.00013 0.00013 2.48773 R4 2.85295 0.00006 0.00000 0.00013 0.00013 2.85308 R5 2.03273 0.00001 -0.00002 0.00003 0.00001 2.03274 R6 2.93944 -0.00008 -0.00017 -0.00029 -0.00046 2.93898 R7 2.05079 0.00001 0.00001 0.00004 0.00004 2.05083 R8 2.04959 0.00001 0.00001 0.00004 0.00005 2.04964 R9 2.04959 0.00001 0.00000 0.00003 0.00003 2.04962 R10 2.05072 0.00001 0.00001 0.00005 0.00006 2.05078 R11 2.85318 0.00003 -0.00001 0.00005 0.00005 2.85322 R12 2.48762 0.00004 0.00000 0.00008 0.00008 2.48770 R13 2.03272 0.00000 0.00001 0.00004 0.00005 2.03278 R14 2.02846 0.00001 -0.00001 0.00003 0.00002 2.02848 R15 2.03103 0.00000 0.00000 0.00002 0.00001 2.03105 A1 2.02956 0.00000 -0.00001 -0.00005 -0.00005 2.02950 A2 2.12697 0.00001 0.00008 0.00009 0.00017 2.12714 A3 2.12665 0.00000 -0.00007 -0.00004 -0.00011 2.12654 A4 2.17160 0.00004 -0.00012 0.00024 0.00012 2.17172 A5 2.08665 -0.00006 0.00017 -0.00028 -0.00011 2.08654 A6 2.02491 0.00003 -0.00006 0.00005 -0.00001 2.02490 A7 1.96200 -0.00008 0.00018 -0.00032 -0.00014 1.96186 A8 1.91730 0.00003 -0.00003 0.00021 0.00018 1.91749 A9 1.91046 0.00000 -0.00004 -0.00021 -0.00025 1.91021 A10 1.89003 0.00002 0.00007 0.00015 0.00022 1.89025 A11 1.89811 0.00005 -0.00010 0.00027 0.00017 1.89828 A12 1.88420 -0.00002 -0.00010 -0.00009 -0.00019 1.88401 A13 1.89807 0.00003 0.00000 0.00020 0.00020 1.89827 A14 1.89028 0.00000 -0.00001 0.00005 0.00005 1.89033 A15 1.96157 -0.00002 0.00017 0.00000 0.00017 1.96174 A16 1.88412 -0.00001 -0.00005 -0.00001 -0.00006 1.88407 A17 1.91044 -0.00002 -0.00003 -0.00017 -0.00019 1.91025 A18 1.91762 0.00001 -0.00010 -0.00007 -0.00017 1.91745 A19 2.17133 0.00006 0.00004 0.00040 0.00044 2.17178 A20 2.02527 0.00000 -0.00013 -0.00015 -0.00028 2.02499 A21 2.08654 -0.00005 0.00009 -0.00026 -0.00017 2.08637 A22 2.12700 0.00001 -0.00001 0.00003 0.00002 2.12702 A23 2.12662 0.00000 0.00001 0.00002 0.00003 2.12665 A24 2.02956 -0.00001 0.00000 -0.00005 -0.00005 2.02951 D1 -3.12893 0.00003 -0.00021 0.00080 0.00060 -3.12834 D2 0.00379 0.00001 0.00000 0.00055 0.00055 0.00434 D3 0.01690 0.00000 -0.00009 0.00002 -0.00007 0.01683 D4 -3.13357 -0.00001 0.00011 -0.00023 -0.00012 -3.13368 D5 1.91531 -0.00001 -0.00034 -0.00285 -0.00319 1.91211 D6 -2.26205 -0.00001 -0.00015 -0.00273 -0.00288 -2.26493 D7 -0.19602 -0.00002 -0.00031 -0.00284 -0.00315 -0.19917 D8 -1.21769 0.00000 -0.00054 -0.00261 -0.00315 -1.22084 D9 0.88813 0.00000 -0.00035 -0.00249 -0.00284 0.88530 D10 2.95416 -0.00001 -0.00051 -0.00260 -0.00311 2.95105 D11 -3.05394 0.00000 -0.00026 0.00003 -0.00023 -3.05417 D12 -1.01059 0.00001 -0.00032 0.00016 -0.00016 -1.01075 D13 1.11117 0.00001 -0.00034 0.00010 -0.00024 1.11093 D14 1.10779 -0.00001 -0.00039 -0.00013 -0.00052 1.10726 D15 -3.13205 0.00001 -0.00045 0.00000 -0.00045 -3.13250 D16 -1.01029 0.00001 -0.00047 -0.00006 -0.00053 -1.01082 D17 -0.93554 -0.00002 -0.00026 -0.00026 -0.00051 -0.93605 D18 1.10781 -0.00001 -0.00032 -0.00012 -0.00045 1.10737 D19 -3.05361 -0.00001 -0.00034 -0.00018 -0.00052 -3.05413 D20 1.90598 0.00001 0.00188 0.00100 0.00288 1.90886 D21 -1.22663 0.00002 0.00162 0.00201 0.00363 -1.22299 D22 -0.20501 -0.00001 0.00178 0.00087 0.00265 -0.20236 D23 2.94557 0.00001 0.00152 0.00188 0.00340 2.94898 D24 -2.27112 0.00000 0.00191 0.00102 0.00293 -2.26818 D25 0.87946 0.00002 0.00166 0.00203 0.00369 0.88315 D26 -3.12802 0.00002 -0.00022 0.00071 0.00049 -3.12753 D27 0.01773 0.00000 -0.00017 0.00020 0.00004 0.01777 D28 0.00429 0.00000 0.00004 -0.00033 -0.00029 0.00400 D29 -3.13315 -0.00002 0.00009 -0.00084 -0.00074 -3.13389 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007576 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-2.695345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310179 1.904341 -0.288152 2 1 0 -2.864614 1.602929 -1.156488 3 1 0 -2.632395 1.489960 0.649727 4 6 0 -1.294521 2.738194 -0.366700 5 6 0 -0.465689 3.187428 0.812567 6 1 0 -1.007964 3.136522 -1.323938 7 6 0 0.970679 2.591553 0.788994 8 1 0 -0.385669 4.269722 0.816141 9 1 0 -0.953658 2.885357 1.732920 10 1 0 1.482221 2.877991 1.701497 11 1 0 0.890630 1.509361 0.776056 12 6 0 1.768903 3.061182 -0.403467 13 6 0 2.784169 3.896570 -0.337370 14 1 0 1.459026 2.677666 -1.359511 15 1 0 3.315546 4.213292 -1.214623 16 1 0 3.129250 4.296846 0.598502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074780 1.824582 0.000000 4 C 1.316451 2.092316 2.093112 0.000000 5 C 2.502007 3.484632 2.757268 1.509783 0.000000 6 H 2.070480 2.413938 3.040608 1.075679 2.204838 7 C 3.520872 4.412681 3.770284 2.547207 1.555241 8 H 3.243182 4.141041 3.578065 2.137921 1.085254 9 H 2.624362 3.693921 2.436923 2.132193 1.084624 10 H 4.391924 5.356196 4.467987 3.465152 2.163400 11 H 3.396135 4.224375 3.525343 2.755142 2.157972 12 C 4.241520 4.915590 4.790551 3.080623 2.547171 13 C 5.470263 6.151462 6.008767 4.240094 3.519490 14 H 3.994089 4.459837 4.710351 2.927688 2.946575 15 H 6.151291 6.709080 6.802230 4.914021 4.411307 16 H 6.008130 6.801734 6.409195 4.788607 3.768317 6 7 8 9 10 6 H 0.000000 7 C 2.945591 0.000000 8 H 2.500267 2.157932 0.000000 9 H 3.067640 2.163420 1.754869 0.000000 10 H 3.926973 1.084612 2.491944 2.436092 0.000000 11 H 3.265316 1.085225 3.041404 2.492057 1.754870 12 C 2.926421 1.509860 2.755030 3.465170 2.132280 13 C 3.991398 2.502101 3.393773 4.390899 2.624795 14 H 2.509553 2.204988 3.266650 3.927761 3.067643 15 H 4.456919 3.484669 4.222105 5.355139 3.694301 16 H 4.707300 2.757488 3.521754 4.466468 2.437715 11 12 13 14 15 11 H 0.000000 12 C 2.137940 0.000000 13 C 3.244067 1.316436 0.000000 14 H 2.499731 1.075699 2.070386 0.000000 15 H 4.141770 2.092232 1.073428 2.413671 0.000000 16 H 3.579527 2.093167 1.074783 3.040593 1.824584 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 -2.728428 -0.366028 0.196123 2 1 0 -3.338664 -1.238801 0.330788 3 1 0 -3.168152 0.571264 0.484699 4 6 0 -1.510649 -0.438798 -0.298610 5 6 0 -0.597628 0.747129 -0.497137 6 1 0 -1.109545 -1.395771 -0.582167 7 6 0 0.597971 0.747870 0.497508 8 1 0 -0.200688 0.741907 -1.507181 9 1 0 -1.162224 1.663696 -0.364676 10 1 0 1.162370 1.664376 0.363890 11 1 0 0.201127 0.743728 1.507563 12 6 0 1.511198 -0.438216 0.300289 13 6 0 2.727629 -0.366378 -0.197846 14 1 0 1.111083 -1.394723 0.586875 15 1 0 3.337598 -1.239413 -0.331991 16 1 0 3.166530 0.570269 -0.489764 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9408142 1.6558743 1.5522489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4600249545 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) = -231.691530264 A.U. after 9 cycles Convg = 0.2575D-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 0.000070087 0.000002343 0.000002233 2 1 0.000010275 0.000009284 -0.000005927 3 1 -0.000010608 0.000007628 -0.000000503 4 6 -0.000049877 0.000023776 -0.000020502 5 6 0.000012419 0.000016809 0.000055467 6 1 -0.000024924 -0.000030036 -0.000024735 7 6 0.000027895 -0.000027373 0.000014878 8 1 -0.000004808 -0.000015661 -0.000008077 9 1 -0.000006779 0.000006813 -0.000000103 10 1 0.000012160 -0.000003757 0.000002282 11 1 0.000001282 0.000000883 0.000007431 12 6 -0.000036391 0.000032094 -0.000027363 13 6 -0.000032224 -0.000017564 0.000011108 14 1 0.000028299 0.000010289 -0.000002682 15 1 0.000003284 -0.000009107 -0.000003318 16 1 -0.000000091 -0.000006420 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070087 RMS 0.000021639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066262 RMS 0.000018706 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -2.65D-07 DEPred=-2.70D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.11D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00201 0.00355 0.01748 0.02477 Eigenvalues --- 0.03063 0.03157 0.03598 0.04204 0.04303 Eigenvalues --- 0.04617 0.05565 0.05707 0.09291 0.09690 Eigenvalues --- 0.12595 0.13134 0.15727 0.15945 0.15997 Eigenvalues --- 0.16056 0.16150 0.19102 0.20022 0.21783 Eigenvalues --- 0.22586 0.25966 0.29136 0.30219 0.31354 Eigenvalues --- 0.31494 0.31511 0.31907 0.32056 0.33368 Eigenvalues --- 0.33879 0.33916 0.33994 0.34029 0.34854 Eigenvalues --- 0.60624 0.69027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.58391018D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01554 0.05627 -0.11343 0.03033 0.01128 Iteration 1 RMS(Cart)= 0.00117169 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R2 2.03104 0.00000 0.00001 -0.00001 0.00000 2.03104 R3 2.48773 -0.00007 0.00004 -0.00012 -0.00008 2.48765 R4 2.85308 0.00004 0.00004 0.00008 0.00013 2.85320 R5 2.03274 0.00000 0.00000 -0.00001 -0.00001 2.03273 R6 2.93898 0.00001 -0.00009 0.00003 -0.00006 2.93892 R7 2.05083 -0.00002 0.00001 -0.00007 -0.00005 2.05078 R8 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04964 R9 2.04962 0.00001 0.00002 -0.00001 0.00001 2.04963 R10 2.05078 0.00000 0.00000 -0.00001 0.00000 2.05077 R11 2.85322 0.00000 0.00004 -0.00003 0.00001 2.85323 R12 2.48770 -0.00004 -0.00001 -0.00002 -0.00003 2.48768 R13 2.03278 -0.00001 0.00000 -0.00002 -0.00002 2.03276 R14 2.02848 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 A1 2.02950 0.00001 -0.00001 0.00004 0.00002 2.02953 A2 2.12714 -0.00002 0.00001 -0.00009 -0.00008 2.12706 A3 2.12654 0.00002 0.00000 0.00005 0.00005 2.12659 A4 2.17172 -0.00001 0.00001 -0.00014 -0.00014 2.17158 A5 2.08654 -0.00004 -0.00004 -0.00007 -0.00011 2.08643 A6 2.02490 0.00005 0.00003 0.00021 0.00024 2.02514 A7 1.96186 -0.00004 -0.00004 -0.00016 -0.00021 1.96165 A8 1.91749 0.00001 0.00007 -0.00006 0.00001 1.91749 A9 1.91021 0.00001 -0.00007 0.00005 -0.00002 1.91019 A10 1.89025 0.00002 0.00004 0.00007 0.00010 1.89035 A11 1.89828 0.00002 0.00005 0.00008 0.00013 1.89842 A12 1.88401 -0.00001 -0.00004 0.00003 -0.00001 1.88401 A13 1.89827 0.00002 0.00007 0.00010 0.00017 1.89844 A14 1.89033 0.00001 0.00000 0.00003 0.00003 1.89036 A15 1.96174 -0.00005 -0.00003 -0.00010 -0.00014 1.96161 A16 1.88407 -0.00001 -0.00003 0.00001 -0.00002 1.88405 A17 1.91025 0.00001 -0.00005 -0.00002 -0.00007 1.91018 A18 1.91745 0.00002 0.00003 0.00000 0.00003 1.91748 A19 2.17178 -0.00003 0.00001 -0.00011 -0.00010 2.17168 A20 2.02499 0.00004 0.00005 0.00006 0.00011 2.02510 A21 2.08637 -0.00001 -0.00005 0.00005 -0.00001 2.08637 A22 2.12702 0.00000 0.00000 -0.00002 -0.00002 2.12700 A23 2.12665 0.00000 0.00000 0.00001 0.00001 2.12666 A24 2.02951 0.00001 0.00000 0.00001 0.00001 2.02952 D1 -3.12834 0.00001 -0.00005 0.00044 0.00039 -3.12795 D2 0.00434 -0.00001 -0.00008 -0.00016 -0.00024 0.00410 D3 0.01683 0.00002 0.00020 0.00044 0.00065 0.01747 D4 -3.13368 0.00000 0.00017 -0.00015 0.00002 -3.13367 D5 1.91211 -0.00001 0.00006 -0.00206 -0.00199 1.91012 D6 -2.26493 -0.00001 0.00013 -0.00212 -0.00199 -2.26692 D7 -0.19917 -0.00001 0.00007 -0.00208 -0.00201 -0.20118 D8 -1.22084 0.00001 0.00009 -0.00148 -0.00138 -1.22223 D9 0.88530 0.00000 0.00016 -0.00154 -0.00138 0.88392 D10 2.95105 0.00001 0.00010 -0.00150 -0.00140 2.94965 D11 -3.05417 -0.00001 -0.00019 0.00005 -0.00014 -3.05431 D12 -1.01075 0.00000 -0.00019 0.00013 -0.00006 -1.01081 D13 1.11093 0.00000 -0.00016 0.00008 -0.00009 1.11085 D14 1.10726 0.00000 -0.00028 0.00019 -0.00009 1.10718 D15 -3.13250 0.00001 -0.00027 0.00026 0.00000 -3.13251 D16 -1.01082 0.00001 -0.00025 0.00021 -0.00003 -1.01085 D17 -0.93605 -0.00001 -0.00027 0.00007 -0.00021 -0.93626 D18 1.10737 0.00000 -0.00027 0.00014 -0.00012 1.10724 D19 -3.05413 0.00000 -0.00024 0.00009 -0.00015 -3.05428 D20 1.90886 0.00001 0.00030 0.00079 0.00109 1.90995 D21 -1.22299 0.00000 0.00016 0.00042 0.00057 -1.22242 D22 -0.20236 0.00001 0.00026 0.00075 0.00101 -0.20135 D23 2.94898 0.00000 0.00012 0.00037 0.00049 2.94947 D24 -2.26818 0.00000 0.00030 0.00076 0.00106 -2.26712 D25 0.88315 -0.00001 0.00016 0.00038 0.00054 0.88369 D26 -3.12753 -0.00001 -0.00011 -0.00034 -0.00046 -3.12798 D27 0.01777 0.00000 0.00006 -0.00023 -0.00017 0.01760 D28 0.00400 0.00000 0.00003 0.00005 0.00008 0.00408 D29 -3.13389 0.00001 0.00020 0.00016 0.00037 -3.13352 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003373 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-7.514030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309160 1.903565 -0.288283 2 1 0 -2.863404 1.601961 -1.156670 3 1 0 -2.630610 1.488224 0.649432 4 6 0 -1.294805 2.738953 -0.366626 5 6 0 -0.466000 3.188151 0.812760 6 1 0 -1.009129 3.138117 -1.323774 7 6 0 0.970204 2.591972 0.789073 8 1 0 -0.385856 4.270409 0.816311 9 1 0 -0.954115 2.886173 1.733065 10 1 0 1.482072 2.878295 1.701433 11 1 0 0.889946 1.509798 0.776163 12 6 0 1.768253 3.061486 -0.403556 13 6 0 2.784371 3.895808 -0.337402 14 1 0 1.457867 2.678512 -1.359642 15 1 0 3.315903 4.212230 -1.214670 16 1 0 3.130198 4.295260 0.598542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073427 0.000000 3 H 1.074778 1.824591 0.000000 4 C 1.316406 2.092229 2.093100 0.000000 5 C 2.501939 3.484566 2.757166 1.509850 0.000000 6 H 2.070373 2.413719 3.040542 1.075675 2.205056 7 C 3.519777 4.411642 3.768769 2.547059 1.555208 8 H 3.243637 4.141439 3.578732 2.137964 1.085227 9 H 2.624408 3.693934 2.437038 2.132239 1.084624 10 H 4.391186 5.355459 4.466896 3.465160 2.163501 11 H 3.394463 4.222793 3.522902 2.754982 2.157962 12 C 4.240208 4.914229 4.788939 3.080214 2.547028 13 C 5.469507 6.150634 6.007688 4.240147 3.519738 14 H 3.992348 4.457976 4.708377 2.926934 2.946239 15 H 6.150566 6.708257 6.801184 4.914098 4.411575 16 H 6.007769 6.801316 6.408506 4.788977 3.768849 6 7 8 9 10 6 H 0.000000 7 C 2.946210 0.000000 8 H 2.500104 2.157960 0.000000 9 H 3.067698 2.163488 1.754841 0.000000 10 H 3.927527 1.084616 2.492104 2.436406 0.000000 11 H 3.266136 1.085223 3.041424 2.492114 1.754856 12 C 2.926862 1.509864 2.754951 3.465137 2.132238 13 C 3.992200 2.502026 3.394366 4.391181 2.624531 14 H 2.509699 2.205058 3.266225 3.927546 3.067683 15 H 4.457748 3.484613 4.222711 5.355429 3.694046 16 H 4.708324 2.757366 3.522879 4.467022 2.437310 11 12 13 14 15 11 H 0.000000 12 C 2.137965 0.000000 13 C 3.243750 1.316421 0.000000 14 H 2.500018 1.075690 2.070361 0.000000 15 H 4.141476 2.092209 1.073429 2.413629 0.000000 16 H 3.578977 2.093155 1.074779 3.040568 1.824587 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 -2.727654 -0.366258 0.197034 2 1 0 -3.337763 -1.239149 0.331475 3 1 0 -3.166935 0.570737 0.487242 4 6 0 -1.510662 -0.438590 -0.299579 5 6 0 -0.597679 0.747562 -0.497451 6 1 0 -1.110146 -1.395342 -0.584695 7 6 0 0.597664 0.747670 0.497449 8 1 0 -0.200621 0.742849 -1.507422 9 1 0 -1.162391 1.664007 -0.364648 10 1 0 1.162341 1.664111 0.364526 11 1 0 0.200616 0.743024 1.507419 12 6 0 1.510696 -0.438479 0.299679 13 6 0 2.727631 -0.366299 -0.197137 14 1 0 1.110257 -1.395189 0.585092 15 1 0 3.337663 -1.239273 -0.331400 16 1 0 3.167000 0.570591 -0.487553 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9377846 1.6562774 1.5526105 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4674831727 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) = -231.691530346 A.U. after 8 cycles Convg = 0.7036D-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 -0.000000147 -0.000008023 -0.000001733 2 1 0.000001543 0.000001673 -0.000004652 3 1 -0.000004189 -0.000000876 -0.000001158 4 6 0.000009428 0.000012307 0.000006159 5 6 -0.000022790 0.000017763 0.000021756 6 1 -0.000010710 -0.000009906 -0.000011416 7 6 0.000030438 -0.000005833 0.000001631 8 1 0.000004469 -0.000001780 -0.000002708 9 1 -0.000000921 -0.000000366 -0.000001409 10 1 -0.000000061 0.000000179 0.000005057 11 1 -0.000002940 -0.000000034 -0.000000088 12 6 0.000000364 -0.000011464 -0.000004311 13 6 -0.000006643 -0.000014520 -0.000000397 14 1 0.000009409 0.000016028 -0.000003393 15 1 -0.000002257 0.000002237 -0.000003160 16 1 -0.000004993 0.000002615 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030438 RMS 0.000009001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025744 RMS 0.000007165 Search for a local minimum. Step number 20 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 13 14 15 16 17 18 19 20 DE= -8.22D-08 DEPred=-7.51D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.84D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00199 0.00347 0.01849 0.02413 Eigenvalues --- 0.03108 0.03157 0.03602 0.04286 0.04356 Eigenvalues --- 0.04741 0.05565 0.05684 0.09300 0.09704 Eigenvalues --- 0.12475 0.13182 0.15645 0.15916 0.16030 Eigenvalues --- 0.16073 0.16150 0.18456 0.19526 0.21626 Eigenvalues --- 0.22687 0.25001 0.29344 0.30823 0.31367 Eigenvalues --- 0.31461 0.31520 0.31957 0.31964 0.32915 Eigenvalues --- 0.33881 0.33922 0.33962 0.34032 0.34565 Eigenvalues --- 0.61453 0.67942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.63581584D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13843 -0.07549 -0.12726 0.05395 0.01037 Iteration 1 RMS(Cart)= 0.00016929 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02848 0.00000 0.00001 0.00000 0.00001 2.02849 R2 2.03104 0.00000 0.00000 0.00001 0.00000 2.03104 R3 2.48765 0.00001 -0.00001 0.00003 0.00002 2.48767 R4 2.85320 0.00001 0.00002 0.00003 0.00005 2.85325 R5 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 R6 2.93892 0.00003 0.00004 0.00005 0.00009 2.93901 R7 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R8 2.04964 0.00000 0.00000 -0.00001 -0.00001 2.04963 R9 2.04963 0.00000 0.00000 0.00001 0.00001 2.04964 R10 2.05077 0.00000 -0.00001 0.00000 -0.00001 2.05077 R11 2.85323 0.00001 0.00001 0.00001 0.00002 2.85325 R12 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R13 2.03276 -0.00001 -0.00001 -0.00001 -0.00002 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 2.02953 0.00000 0.00001 -0.00001 0.00000 2.02952 A2 2.12706 -0.00001 -0.00003 -0.00003 -0.00006 2.12700 A3 2.12659 0.00001 0.00002 0.00004 0.00007 2.12666 A4 2.17158 0.00001 0.00002 0.00003 0.00005 2.17163 A5 2.08643 -0.00002 -0.00007 -0.00006 -0.00014 2.08629 A6 2.02514 0.00001 0.00006 0.00003 0.00008 2.02522 A7 1.96165 -0.00001 -0.00009 -0.00001 -0.00010 1.96156 A8 1.91749 0.00001 0.00001 0.00001 0.00002 1.91751 A9 1.91019 0.00000 0.00000 0.00000 0.00000 1.91019 A10 1.89035 0.00000 0.00000 -0.00002 -0.00002 1.89033 A11 1.89842 0.00001 0.00006 -0.00001 0.00005 1.89847 A12 1.88401 0.00000 0.00002 0.00002 0.00005 1.88405 A13 1.89844 0.00000 0.00003 0.00000 0.00003 1.89847 A14 1.89036 0.00000 0.00001 -0.00003 -0.00003 1.89033 A15 1.96161 -0.00001 -0.00005 0.00000 -0.00005 1.96155 A16 1.88405 0.00000 0.00001 0.00000 0.00001 1.88405 A17 1.91018 0.00000 -0.00001 0.00003 0.00002 1.91020 A18 1.91748 0.00000 0.00002 0.00001 0.00002 1.91751 A19 2.17168 -0.00001 -0.00001 -0.00003 -0.00004 2.17163 A20 2.02510 0.00002 0.00005 0.00007 0.00012 2.02522 A21 2.08637 -0.00001 -0.00004 -0.00004 -0.00008 2.08629 A22 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 D1 -3.12795 0.00000 0.00020 -0.00015 0.00005 -3.12790 D2 0.00410 0.00000 0.00004 -0.00017 -0.00013 0.00397 D3 0.01747 0.00000 0.00008 0.00015 0.00022 0.01769 D4 -3.13367 0.00000 -0.00008 0.00013 0.00005 -3.13362 D5 1.91012 0.00000 -0.00036 -0.00002 -0.00038 1.90974 D6 -2.26692 -0.00001 -0.00041 -0.00004 -0.00045 -2.26737 D7 -0.20118 0.00000 -0.00038 0.00000 -0.00038 -0.20157 D8 -1.22223 0.00000 -0.00021 0.00000 -0.00021 -1.22243 D9 0.88392 0.00000 -0.00026 -0.00002 -0.00028 0.88363 D10 2.94965 0.00000 -0.00023 0.00001 -0.00021 2.94944 D11 -3.05431 0.00000 -0.00014 0.00025 0.00011 -3.05420 D12 -1.01081 0.00000 -0.00011 0.00022 0.00012 -1.01069 D13 1.11085 0.00000 -0.00012 0.00021 0.00009 1.11094 D14 1.10718 0.00000 -0.00009 0.00025 0.00015 1.10733 D15 -3.13251 0.00000 -0.00006 0.00023 0.00016 -3.13235 D16 -1.01085 0.00000 -0.00007 0.00021 0.00014 -1.01071 D17 -0.93626 0.00000 -0.00015 0.00024 0.00008 -0.93618 D18 1.10724 0.00000 -0.00012 0.00021 0.00009 1.10733 D19 -3.05428 0.00000 -0.00013 0.00020 0.00007 -3.05421 D20 1.90995 0.00000 -0.00041 0.00022 -0.00019 1.90976 D21 -1.22242 0.00000 -0.00030 0.00033 0.00003 -1.22239 D22 -0.20135 0.00000 -0.00041 0.00020 -0.00021 -0.20156 D23 2.94947 0.00000 -0.00030 0.00031 0.00002 2.94948 D24 -2.26712 0.00000 -0.00043 0.00018 -0.00024 -2.26737 D25 0.88369 0.00000 -0.00031 0.00029 -0.00002 0.88367 D26 -3.12798 0.00001 0.00010 0.00010 0.00020 -3.12778 D27 0.01760 0.00000 0.00004 -0.00002 0.00002 0.01762 D28 0.00408 0.00000 -0.00002 -0.00001 -0.00003 0.00406 D29 -3.13352 -0.00001 -0.00007 -0.00013 -0.00021 -3.13373 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-1.118452D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0757 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5552 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0846 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8717 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8446 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.4226 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.5435 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0318 -DE/DX = 0.0 ! ! A7 A(4,5,7) 112.3945 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.8643 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.446 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.3093 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.7712 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.9456 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.7727 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.3096 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.3917 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.9479 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.4454 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.8637 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.428 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.0299 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.54 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8486 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2828 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.2181 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2347 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 1.0012 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.546 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 109.4418 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -129.8852 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -11.527 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -70.0284 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 50.6446 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 169.0028 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -174.9991 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) -57.9152 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 63.6469 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 63.4366 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -179.4795 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -57.9174 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -53.6436 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 63.4403 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -174.9976 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 109.4321 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -70.0394 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -11.5365 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 168.9921 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -129.8967 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 50.6319 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.2201 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0085 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2339 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309160 1.903565 -0.288283 2 1 0 -2.863404 1.601961 -1.156670 3 1 0 -2.630610 1.488224 0.649432 4 6 0 -1.294805 2.738953 -0.366626 5 6 0 -0.466000 3.188151 0.812760 6 1 0 -1.009129 3.138117 -1.323774 7 6 0 0.970204 2.591972 0.789073 8 1 0 -0.385856 4.270409 0.816311 9 1 0 -0.954115 2.886173 1.733065 10 1 0 1.482072 2.878295 1.701433 11 1 0 0.889946 1.509798 0.776163 12 6 0 1.768253 3.061486 -0.403556 13 6 0 2.784371 3.895808 -0.337402 14 1 0 1.457867 2.678512 -1.359642 15 1 0 3.315903 4.212230 -1.214670 16 1 0 3.130198 4.295260 0.598542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073427 0.000000 3 H 1.074778 1.824591 0.000000 4 C 1.316406 2.092229 2.093100 0.000000 5 C 2.501939 3.484566 2.757166 1.509850 0.000000 6 H 2.070373 2.413719 3.040542 1.075675 2.205056 7 C 3.519777 4.411642 3.768769 2.547059 1.555208 8 H 3.243637 4.141439 3.578732 2.137964 1.085227 9 H 2.624408 3.693934 2.437038 2.132239 1.084624 10 H 4.391186 5.355459 4.466896 3.465160 2.163501 11 H 3.394463 4.222793 3.522902 2.754982 2.157962 12 C 4.240208 4.914229 4.788939 3.080214 2.547028 13 C 5.469507 6.150634 6.007688 4.240147 3.519738 14 H 3.992348 4.457976 4.708377 2.926934 2.946239 15 H 6.150566 6.708257 6.801184 4.914098 4.411575 16 H 6.007769 6.801316 6.408506 4.788977 3.768849 6 7 8 9 10 6 H 0.000000 7 C 2.946210 0.000000 8 H 2.500104 2.157960 0.000000 9 H 3.067698 2.163488 1.754841 0.000000 10 H 3.927527 1.084616 2.492104 2.436406 0.000000 11 H 3.266136 1.085223 3.041424 2.492114 1.754856 12 C 2.926862 1.509864 2.754951 3.465137 2.132238 13 C 3.992200 2.502026 3.394366 4.391181 2.624531 14 H 2.509699 2.205058 3.266225 3.927546 3.067683 15 H 4.457748 3.484613 4.222711 5.355429 3.694046 16 H 4.708324 2.757366 3.522879 4.467022 2.437310 11 12 13 14 15 11 H 0.000000 12 C 2.137965 0.000000 13 C 3.243750 1.316421 0.000000 14 H 2.500018 1.075690 2.070361 0.000000 15 H 4.141476 2.092209 1.073429 2.413629 0.000000 16 H 3.578977 2.093155 1.074779 3.040568 1.824587 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 -2.727654 -0.366258 0.197034 2 1 0 -3.337763 -1.239149 0.331475 3 1 0 -3.166935 0.570737 0.487242 4 6 0 -1.510662 -0.438590 -0.299579 5 6 0 -0.597679 0.747562 -0.497451 6 1 0 -1.110146 -1.395342 -0.584695 7 6 0 0.597664 0.747670 0.497449 8 1 0 -0.200621 0.742849 -1.507422 9 1 0 -1.162391 1.664007 -0.364648 10 1 0 1.162341 1.664111 0.364526 11 1 0 0.200616 0.743024 1.507419 12 6 0 1.510696 -0.438479 0.299679 13 6 0 2.727631 -0.366299 -0.197137 14 1 0 1.110257 -1.395189 0.585092 15 1 0 3.337663 -1.239273 -0.331400 16 1 0 3.167000 0.570591 -0.487553 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9377846 1.6562774 1.5526105 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16784 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97619 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53463 -0.50903 -0.47432 Alpha occ. eigenvalues -- -0.45903 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28325 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34622 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39774 0.45090 0.49784 0.52816 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85084 0.89124 0.94308 Alpha virt. eigenvalues -- 0.94643 0.98749 1.01038 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09215 1.09390 1.11380 1.11962 1.13216 Alpha virt. eigenvalues -- 1.19802 1.20944 1.28285 1.30804 1.33160 Alpha virt. eigenvalues -- 1.34872 1.37779 1.39426 1.41413 1.43201 Alpha virt. eigenvalues -- 1.43666 1.45674 1.63141 1.64854 1.67819 Alpha virt. eigenvalues -- 1.72741 1.76908 1.99124 2.09023 2.35748 Alpha virt. eigenvalues -- 2.49758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196538 0.396480 0.399747 0.541324 -0.081043 -0.041761 2 H 0.396480 0.466154 -0.021692 -0.051302 0.002589 -0.001996 3 H 0.399747 -0.021692 0.469890 -0.054875 -0.001879 0.002279 4 C 0.541324 -0.051302 -0.054875 5.292912 0.269575 0.398309 5 C -0.081043 0.002589 -0.001879 0.269575 5.452963 -0.038330 6 H -0.041761 -0.001996 0.002279 0.398309 -0.038330 0.454047 7 C 0.000618 -0.000067 0.000052 -0.089702 0.249661 -0.000600 8 H 0.001475 -0.000060 0.000056 -0.046035 0.382235 -0.000702 9 H 0.001130 0.000060 0.002310 -0.050741 0.391619 0.002160 10 H -0.000035 0.000001 -0.000002 0.003776 -0.039396 -0.000032 11 H 0.001358 -0.000012 0.000085 -0.000135 -0.048030 0.000242 12 C 0.000114 0.000002 0.000000 0.000235 -0.089711 0.001727 13 C 0.000000 0.000000 0.000000 0.000114 0.000617 0.000110 14 H 0.000110 -0.000002 0.000000 0.001726 -0.000600 0.000275 15 H 0.000000 0.000000 0.000000 0.000002 -0.000067 -0.000002 16 H 0.000000 0.000000 0.000000 0.000000 0.000052 0.000000 7 8 9 10 11 12 1 C 0.000618 0.001475 0.001130 -0.000035 0.001358 0.000114 2 H -0.000067 -0.000060 0.000060 0.000001 -0.000012 0.000002 3 H 0.000052 0.000056 0.002310 -0.000002 0.000085 0.000000 4 C -0.089702 -0.046035 -0.050741 0.003776 -0.000135 0.000235 5 C 0.249661 0.382235 0.391619 -0.039396 -0.048030 -0.089711 6 H -0.000600 -0.000702 0.002160 -0.000032 0.000242 0.001727 7 C 5.452964 -0.048031 -0.039398 0.391617 0.382236 0.269564 8 H -0.048031 0.503043 -0.022056 -0.000592 0.003401 -0.000136 9 H -0.039398 -0.022056 0.496419 -0.002239 -0.000593 0.003777 10 H 0.391617 -0.000592 -0.002239 0.496411 -0.022053 -0.050740 11 H 0.382236 0.003401 -0.000593 -0.022053 0.503037 -0.046033 12 C 0.269564 -0.000136 0.003777 -0.050740 -0.046033 5.292901 13 C -0.081021 0.001358 -0.000035 0.001129 0.001475 0.541332 14 H -0.038334 0.000242 -0.000032 0.002160 -0.000702 0.398311 15 H 0.002588 -0.000012 0.000001 0.000060 -0.000060 -0.051306 16 H -0.001878 0.000085 -0.000002 0.002310 0.000056 -0.054864 13 14 15 16 1 C 0.000000 0.000110 0.000000 0.000000 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000114 0.001726 0.000002 0.000000 5 C 0.000617 -0.000600 -0.000067 0.000052 6 H 0.000110 0.000275 -0.000002 0.000000 7 C -0.081021 -0.038334 0.002588 -0.001878 8 H 0.001358 0.000242 -0.000012 0.000085 9 H -0.000035 -0.000032 0.000001 -0.000002 10 H 0.001129 0.002160 0.000060 0.002310 11 H 0.001475 -0.000702 -0.000060 0.000056 12 C 0.541332 0.398311 -0.051306 -0.054864 13 C 5.196535 -0.041770 0.396482 0.399740 14 H -0.041770 0.454068 -0.001997 0.002279 15 H 0.396482 -0.001997 0.466160 -0.021693 16 H 0.399740 0.002279 -0.021693 0.469885 Mulliken atomic charges: 1 1 C -0.416054 2 H 0.209846 3 H 0.204029 4 C -0.215184 5 C -0.450254 6 H 0.224273 7 C -0.450268 8 H 0.225729 9 H 0.217621 10 H 0.217626 11 H 0.225729 12 C -0.215170 13 C -0.416065 14 H 0.224264 15 H 0.209845 16 H 0.204031 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002179 4 C 0.009090 5 C -0.006904 7 C -0.006912 12 C 0.009094 13 C -0.002189 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1282 Z= 0.0001 Tot= 0.1282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8377 YY= -36.5663 ZZ= -41.5247 XY= -0.0002 XZ= -2.1777 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1385 YY= 2.4100 ZZ= -2.5485 XY= -0.0002 XZ= -2.1777 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -1.6793 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.4892 XXZ= -0.0004 XZZ= 0.0006 YZZ= 1.2949 YYZ= 0.0005 XYZ= -0.7494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4133 YYYY= -147.3016 ZZZZ= -92.3448 XXXY= -0.0009 XXXZ= -35.2033 YYYX= -0.0008 YYYZ= -0.0015 ZZZX= -2.2346 ZZZY= -0.0007 XXYY= -156.3819 XXZZ= -180.4288 YYZZ= -42.6983 XXYZ= -0.0036 YYXZ= -1.9371 ZZXY= 0.0000 N-N= 2.164674831727D+02 E-N=-9.711220896586D+02 KE= 2.312816642535D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.3091600038,1.90 35646369,-0.288283464|H,-2.8634044126,1.6019612046,-1.1566695421|H,-2. 6306100406,1.4882243771,0.6494323036|C,-1.2948053935,2.7389525223,-0.3 666257749|C,-0.4659998894,3.1881514925,0.8127597488|H,-1.0091286286,3. 1381171557,-1.3237744112|C,0.9702036472,2.5919722799,0.789072712|H,-0. 3858560773,4.2704094601,0.8163110112|H,-0.9541152356,2.8861733458,1.73 30647788|H,1.482072334,2.8782945428,1.7014328579|H,0.8899460839,1.5097 981509,0.7761633699|C,1.7682529058,3.0614859845,-0.4035561711|C,2.7843 708491,3.8958077318,-0.3374016443|H,1.4578671717,2.6785120979,-1.35964 18612|H,3.3159029944,4.2122303916,-1.2146696931|H,3.1301983753,4.29526 03955,0.5985424997||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6915303 |RMSD=7.036e-009|RMSF=9.001e-006|Dipole=0.000677,-0.000481,0.0504136|Q uadrupole=-0.9874996,-0.8031834,1.7906829,1.8996383,0.0521876,-0.04664 18|PG=C01 [X(C6H10)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 13:22:49 2011.