Entering Link 1 = C:\G09W\l1.exe PID= 3876. 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 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\lkr_gauche1. 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; --------------------- Gauche 1 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.53932 0.55816 -0.30868 C 0.53932 -0.55816 -0.30868 H -0.43782 1.14688 0.5954 H -1.52233 0.09477 -0.29227 H 1.52233 -0.09477 -0.29227 H 0.43782 -1.14688 0.5954 C -0.4162 1.4418 -1.52553 C -0.1031 2.71977 -1.49609 H -0.58777 0.95608 -2.47138 H -0.01507 3.30239 -2.39329 H 0.07588 3.23789 -0.57184 C 0.4162 -1.4418 -1.52553 C 0.1031 -2.71977 -1.49609 H 0.58777 -0.95608 -2.47138 H 0.01507 -3.30239 -2.39329 H -0.07588 -3.23789 -0.57184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0869 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0869 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0027 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7752 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3737 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.6829 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.3057 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.6125 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7752 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.0027 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3737 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.6829 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6125 estimate D2E/DX2 ! ! A12 A(6,2,12) 110.3057 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.7526 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5396 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6999 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8621 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8069 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3308 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.7526 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5396 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8621 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8069 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3308 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -61.0185 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 56.1355 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 178.0677 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -178.1724 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -61.0185 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 60.9138 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 60.9138 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 178.0677 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -115.1564 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 63.8165 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 6.0181 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -175.0091 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 124.4214 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -56.6058 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -115.1564 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 63.8165 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 124.4214 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -56.6058 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.0181 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -175.0091 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1468 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.0231 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2137 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9562 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1468 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.0231 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2137 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9562 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539322 0.558159 -0.308680 2 6 0 0.539322 -0.558159 -0.308680 3 1 0 -0.437821 1.146883 0.595397 4 1 0 -1.522334 0.094765 -0.292269 5 1 0 1.522334 -0.094765 -0.292269 6 1 0 0.437821 -1.146883 0.595397 7 6 0 -0.416205 1.441799 -1.525535 8 6 0 -0.103096 2.719768 -1.496094 9 1 0 -0.587775 0.956085 -2.471380 10 1 0 -0.015071 3.302391 -2.393292 11 1 0 0.075877 3.237891 -0.571841 12 6 0 0.416205 -1.441799 -1.525535 13 6 0 0.103096 -2.719768 -1.496094 14 1 0 0.587775 -0.956085 -2.471380 15 1 0 0.015071 -3.302391 -2.393292 16 1 0 -0.075877 -3.237891 -0.571841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552301 0.000000 3 H 1.083630 2.163176 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 2.484321 3.050562 0.000000 6 H 2.163176 1.083630 2.455220 2.484321 1.752447 7 C 1.508878 2.528557 2.141447 2.135174 2.764039 8 C 2.504555 3.545061 2.638246 3.217774 3.465951 9 H 2.199537 2.870636 3.076364 2.522658 3.210198 10 H 3.485864 4.422307 3.709069 4.120073 4.280022 11 H 2.762007 3.833279 2.449213 3.537185 3.643761 12 C 2.528557 1.508878 3.453836 2.764039 2.135174 13 C 3.545061 2.504555 4.429211 3.465951 3.217774 14 H 2.870636 2.199537 3.857388 3.210198 2.522658 15 H 4.422307 3.485864 5.378978 4.280022 4.120073 16 H 3.833279 2.762007 4.551888 3.643761 3.537185 6 7 8 9 10 6 H 0.000000 7 C 3.453836 0.000000 8 C 4.429211 1.316095 0.000000 9 H 3.857388 1.077023 2.072842 0.000000 10 H 5.378978 2.091820 1.073388 2.416452 0.000000 11 H 4.551888 2.092277 1.074583 3.042256 1.824860 12 C 2.141447 3.001341 4.193946 2.766306 4.842142 13 C 2.638246 4.193946 5.443442 3.865278 6.089772 14 H 3.076364 2.766306 3.865278 2.244617 4.301643 15 H 3.709069 4.842142 6.089772 4.301643 6.604850 16 H 2.449213 4.787990 6.028986 4.632464 6.789452 11 12 13 14 15 11 H 0.000000 12 C 4.787990 0.000000 13 C 6.028986 1.316095 0.000000 14 H 4.632464 1.077023 2.072842 0.000000 15 H 6.789452 2.091820 1.073388 2.416452 0.000000 16 H 6.477559 2.092277 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466058 0.620645 0.783287 2 6 0 0.466058 -0.620645 0.783287 3 1 0 -0.292439 1.192269 1.687364 4 1 0 -1.498884 0.282539 0.799698 5 1 0 1.498884 -0.282539 0.799698 6 1 0 0.292439 -1.192269 1.687364 7 6 0 -0.234472 1.482240 -0.433568 8 6 0 0.234472 2.711603 -0.404127 9 1 0 -0.464864 1.021508 -1.379414 10 1 0 0.393962 3.278842 -1.301325 11 1 0 0.476224 3.203577 0.520126 12 6 0 0.234472 -1.482240 -0.433568 13 6 0 -0.234472 -2.711603 -0.404127 14 1 0 0.464864 -1.021508 -1.379414 15 1 0 -0.393962 -3.278842 -1.301325 16 1 0 -0.476224 -3.203577 0.520126 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7761491 1.6863696 1.5601220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.9902636358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.690863579 A.U. after 11 cycles Convg = 0.4691D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17203 -11.17203 -11.16807 -11.16791 -11.15780 Alpha occ. eigenvalues -- -11.15780 -1.10112 -1.05106 -0.97705 -0.86571 Alpha occ. eigenvalues -- -0.77867 -0.73611 -0.65584 -0.64237 -0.61350 Alpha occ. eigenvalues -- -0.56441 -0.56123 -0.53238 -0.51301 -0.47289 Alpha occ. eigenvalues -- -0.45848 -0.37240 -0.35305 Alpha virt. eigenvalues -- 0.18420 0.19155 0.27929 0.29593 0.31206 Alpha virt. eigenvalues -- 0.32319 0.33214 0.34577 0.36254 0.37604 Alpha virt. eigenvalues -- 0.37942 0.40683 0.44983 0.49491 0.53475 Alpha virt. eigenvalues -- 0.58485 0.61810 0.85193 0.89880 0.94321 Alpha virt. eigenvalues -- 0.94448 0.98867 1.00963 1.02519 1.03238 Alpha virt. eigenvalues -- 1.09711 1.09979 1.11347 1.11977 1.13039 Alpha virt. eigenvalues -- 1.19995 1.21590 1.26717 1.30761 1.33108 Alpha virt. eigenvalues -- 1.34892 1.37817 1.39394 1.42868 1.43301 Alpha virt. eigenvalues -- 1.43385 1.46763 1.62836 1.65740 1.69050 Alpha virt. eigenvalues -- 1.72895 1.76430 1.99458 2.08529 2.35515 Alpha virt. eigenvalues -- 2.49643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455976 0.249959 0.392272 0.382379 -0.047509 -0.039025 2 C 0.249959 5.455976 -0.039025 -0.047509 0.382379 0.392272 3 H 0.392272 -0.039025 0.493627 -0.022312 -0.000834 -0.002031 4 H 0.382379 -0.047509 -0.022312 0.503392 0.003327 -0.000834 5 H -0.047509 0.382379 -0.000834 0.003327 0.503392 -0.022312 6 H -0.039025 0.392272 -0.002031 -0.000834 -0.022312 0.493627 7 C 0.268760 -0.092631 -0.049090 -0.047469 0.000084 0.003866 8 C -0.079080 0.000953 0.001282 0.001073 0.001045 -0.000034 9 H -0.039324 -0.001231 0.002100 -0.000434 0.000299 -0.000032 10 H 0.002588 -0.000073 0.000059 -0.000062 -0.000010 0.000001 11 H -0.001866 0.000038 0.002253 0.000059 0.000056 -0.000002 12 C -0.092631 0.268760 0.003866 0.000084 -0.047469 -0.049090 13 C 0.000953 -0.079080 -0.000034 0.001045 0.001073 0.001282 14 H -0.001231 -0.039324 -0.000032 0.000299 -0.000434 0.002100 15 H -0.000073 0.002588 0.000001 -0.000010 -0.000062 0.000059 16 H 0.000038 -0.001866 -0.000002 0.000056 0.000059 0.002253 7 8 9 10 11 12 1 C 0.268760 -0.079080 -0.039324 0.002588 -0.001866 -0.092631 2 C -0.092631 0.000953 -0.001231 -0.000073 0.000038 0.268760 3 H -0.049090 0.001282 0.002100 0.000059 0.002253 0.003866 4 H -0.047469 0.001073 -0.000434 -0.000062 0.000059 0.000084 5 H 0.000084 0.001045 0.000299 -0.000010 0.000056 -0.047469 6 H 0.003866 -0.000034 -0.000032 0.000001 -0.000002 -0.049090 7 C 5.296577 0.543744 0.397743 -0.051706 -0.054941 -0.002328 8 C 0.543744 5.192022 -0.041132 0.396660 0.399893 0.000140 9 H 0.397743 -0.041132 0.454892 -0.001960 0.002272 0.001634 10 H -0.051706 0.396660 -0.001960 0.466457 -0.021617 0.000003 11 H -0.054941 0.399893 0.002272 -0.021617 0.469487 -0.000001 12 C -0.002328 0.000140 0.001634 0.000003 -0.000001 5.296577 13 C 0.000140 -0.000001 0.000165 0.000000 0.000000 0.543744 14 H 0.001634 0.000165 0.000558 -0.000003 0.000000 0.397743 15 H 0.000003 0.000000 -0.000003 0.000000 0.000000 -0.051706 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054941 13 14 15 16 1 C 0.000953 -0.001231 -0.000073 0.000038 2 C -0.079080 -0.039324 0.002588 -0.001866 3 H -0.000034 -0.000032 0.000001 -0.000002 4 H 0.001045 0.000299 -0.000010 0.000056 5 H 0.001073 -0.000434 -0.000062 0.000059 6 H 0.001282 0.002100 0.000059 0.002253 7 C 0.000140 0.001634 0.000003 -0.000001 8 C -0.000001 0.000165 0.000000 0.000000 9 H 0.000165 0.000558 -0.000003 0.000000 10 H 0.000000 -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.543744 0.397743 -0.051706 -0.054941 13 C 5.192022 -0.041132 0.396660 0.399893 14 H -0.041132 0.454892 -0.001960 0.002272 15 H 0.396660 -0.001960 0.466457 -0.021617 16 H 0.399893 0.002272 -0.021617 0.469487 Mulliken atomic charges: 1 1 C -0.452187 2 C -0.452187 3 H 0.217901 4 H 0.226916 5 H 0.226916 6 H 0.217901 7 C -0.214384 8 C -0.416731 9 H 0.224451 10 H 0.209663 11 H 0.204371 12 C -0.214384 13 C -0.416731 14 H 0.224451 15 H 0.209663 16 H 0.204371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007370 2 C -0.007370 7 C 0.010067 8 C -0.002697 12 C 0.010067 13 C -0.002697 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 809.7680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1561 Tot= 0.1561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6470 YY= -38.8160 ZZ= -36.4917 XY= 2.0919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6621 YY= 0.1689 ZZ= 2.4932 XY= 2.0919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7836 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6200 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1338 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.6648 YYYY= -841.7870 ZZZZ= -153.8074 XXXY= -7.2061 XXXZ= 0.0000 YYYX= 26.1954 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -177.3691 XXZZ= -43.3609 YYZZ= -155.8555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3302 N-N= 2.169902636358D+02 E-N=-9.721643164085D+02 KE= 2.312919057517D+02 Symmetry A KE= 1.166718648986D+02 Symmetry B KE= 1.146200408532D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000497065 0.000138740 -0.000376594 2 6 0.000497065 -0.000138740 -0.000376594 3 1 0.000080413 0.001499079 -0.000278583 4 1 0.001269658 -0.000725207 -0.000291640 5 1 -0.001269658 0.000725207 -0.000291640 6 1 -0.000080413 -0.001499079 -0.000278583 7 6 -0.000403108 0.001388517 -0.000204887 8 6 0.000011094 0.000019998 0.000041373 9 1 -0.001006719 0.002227997 0.001105144 10 1 0.000013770 0.000055725 -0.000014435 11 1 0.000007627 0.000121899 0.000019621 12 6 0.000403108 -0.001388517 -0.000204887 13 6 -0.000011094 -0.000019998 0.000041373 14 1 0.001006719 -0.002227997 0.001105144 15 1 -0.000013770 -0.000055725 -0.000014435 16 1 -0.000007627 -0.000121899 0.000019621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227997 RMS 0.000772301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008441693 RMS 0.001971733 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-2.12737567D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12130393 RMS(Int)= 0.00298452 Iteration 2 RMS(Cart)= 0.00479069 RMS(Int)= 0.00014271 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00014267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014267 ClnCor: largest displacement from symmetrization is 2.99D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93342 0.00376 0.00000 0.01360 0.01360 2.94703 R2 2.04776 0.00059 0.00000 0.00165 0.00165 2.04941 R3 2.05391 -0.00084 0.00000 -0.00238 -0.00238 2.05153 R4 2.85137 0.00136 0.00000 0.00429 0.00429 2.85565 R5 2.05391 -0.00084 0.00000 -0.00238 -0.00238 2.05153 R6 2.04776 0.00059 0.00000 0.00165 0.00165 2.04941 R7 2.85137 0.00136 0.00000 0.00429 0.00429 2.85565 R8 2.48706 0.00020 0.00000 0.00032 0.00032 2.48738 R9 2.03528 -0.00181 0.00000 -0.00496 -0.00496 2.03032 R10 2.02841 0.00004 0.00000 0.00012 0.00012 2.02853 R11 2.03067 0.00008 0.00000 0.00021 0.00021 2.03088 R12 2.48706 0.00020 0.00000 0.00032 0.00032 2.48738 R13 2.03528 -0.00181 0.00000 -0.00496 -0.00496 2.03032 R14 2.02841 0.00004 0.00000 0.00012 0.00012 2.02853 R15 2.03067 0.00008 0.00000 0.00021 0.00021 2.03088 A1 1.90246 -0.00177 0.00000 -0.01074 -0.01046 1.89199 A2 1.89849 -0.00297 0.00000 -0.00723 -0.00768 1.89080 A3 1.94384 0.00844 0.00000 0.04006 0.03999 1.98382 A4 1.87942 0.00150 0.00000 -0.00007 -0.00015 1.87928 A5 1.92520 -0.00418 0.00000 -0.03066 -0.03048 1.89472 A6 1.91310 -0.00123 0.00000 0.00753 0.00725 1.92035 A7 1.89849 -0.00297 0.00000 -0.00723 -0.00768 1.89080 A8 1.90246 -0.00177 0.00000 -0.01074 -0.01046 1.89199 A9 1.94384 0.00844 0.00000 0.04006 0.03999 1.98382 A10 1.87942 0.00150 0.00000 -0.00007 -0.00015 1.87928 A11 1.91310 -0.00123 0.00000 0.00753 0.00725 1.92035 A12 1.92520 -0.00418 0.00000 -0.03066 -0.03048 1.89472 A13 2.17734 -0.00083 0.00000 -0.00364 -0.00376 2.17358 A14 2.01655 0.00167 0.00000 0.00973 0.00961 2.02615 A15 2.08916 -0.00083 0.00000 -0.00564 -0.00576 2.08339 A16 2.12690 -0.00001 0.00000 -0.00006 -0.00006 2.12684 A17 2.12593 0.00010 0.00000 0.00062 0.00062 2.12655 A18 2.03036 -0.00009 0.00000 -0.00056 -0.00056 2.02979 A19 2.17734 -0.00083 0.00000 -0.00364 -0.00376 2.17358 A20 2.01655 0.00167 0.00000 0.00973 0.00961 2.02615 A21 2.08916 -0.00083 0.00000 -0.00564 -0.00576 2.08339 A22 2.12690 -0.00001 0.00000 -0.00006 -0.00006 2.12684 A23 2.12593 0.00010 0.00000 0.00062 0.00062 2.12655 A24 2.03036 -0.00009 0.00000 -0.00056 -0.00056 2.02979 D1 -1.06497 0.00048 0.00000 -0.08451 -0.08449 -1.14946 D2 0.97975 -0.00038 0.00000 -0.09466 -0.09462 0.88513 D3 3.10787 -0.00134 0.00000 -0.11437 -0.11437 2.99350 D4 -3.10969 0.00135 0.00000 -0.07436 -0.07436 3.09913 D5 -1.06497 0.00048 0.00000 -0.08451 -0.08449 -1.14946 D6 1.06315 -0.00048 0.00000 -0.10422 -0.10424 0.95890 D7 1.06315 -0.00048 0.00000 -0.10422 -0.10424 0.95890 D8 3.10787 -0.00134 0.00000 -0.11437 -0.11437 2.99350 D9 -1.04720 -0.00231 0.00000 -0.13409 -0.13412 -1.18132 D10 -2.00986 0.00030 0.00000 0.04860 0.04882 -1.96104 D11 1.11381 0.00085 0.00000 0.07763 0.07794 1.19175 D12 0.10504 0.00085 0.00000 0.04093 0.04076 0.14579 D13 -3.05448 0.00140 0.00000 0.06996 0.06988 -2.98460 D14 2.17156 -0.00059 0.00000 0.02690 0.02671 2.19827 D15 -0.98796 -0.00004 0.00000 0.05593 0.05583 -0.93212 D16 -2.00986 0.00030 0.00000 0.04860 0.04882 -1.96104 D17 1.11381 0.00085 0.00000 0.07763 0.07794 1.19175 D18 2.17156 -0.00059 0.00000 0.02690 0.02671 2.19827 D19 -0.98796 -0.00004 0.00000 0.05593 0.05583 -0.93212 D20 0.10504 0.00085 0.00000 0.04093 0.04076 0.14579 D21 -3.05448 0.00140 0.00000 0.06996 0.06988 -2.98460 D22 3.12670 0.00030 0.00000 0.01512 0.01505 -3.14143 D23 -0.01786 0.00028 0.00000 0.01459 0.01452 -0.00334 D24 0.00373 -0.00030 0.00000 -0.01518 -0.01511 -0.01138 D25 -3.14083 -0.00032 0.00000 -0.01572 -0.01565 3.12671 D26 3.12670 0.00030 0.00000 0.01512 0.01505 -3.14143 D27 -0.01786 0.00028 0.00000 0.01459 0.01452 -0.00334 D28 0.00373 -0.00030 0.00000 -0.01518 -0.01511 -0.01138 D29 -3.14083 -0.00032 0.00000 -0.01572 -0.01565 3.12671 Item Value Threshold Converged? Maximum Force 0.008442 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.332994 0.001800 NO RMS Displacement 0.120760 0.001200 NO Predicted change in Energy=-1.216335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548097 0.554616 -0.392864 2 6 0 0.548097 -0.554616 -0.392864 3 1 0 -0.475304 1.107913 0.537032 4 1 0 -1.520958 0.073328 -0.414744 5 1 0 1.520958 -0.073328 -0.414744 6 1 0 0.475304 -1.107913 0.537032 7 6 0 -0.426195 1.527849 -1.542438 8 6 0 -0.104736 2.797794 -1.414170 9 1 0 -0.631016 1.132298 -2.520148 10 1 0 -0.030466 3.451896 -2.262066 11 1 0 0.094832 3.237997 -0.454295 12 6 0 0.426195 -1.527849 -1.542438 13 6 0 0.104736 -2.797794 -1.414170 14 1 0 0.631016 -1.132298 -2.520148 15 1 0 0.030466 -3.451896 -2.262066 16 1 0 -0.094832 -3.237997 -0.454295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559499 0.000000 3 H 1.084502 2.162420 0.000000 4 H 1.085623 2.162355 1.752038 0.000000 5 H 2.162355 1.085623 2.507244 3.045449 0.000000 6 H 2.162420 1.084502 2.411129 2.507244 1.752038 7 C 1.511146 2.570491 2.122017 2.141456 2.761678 8 C 2.504292 3.564816 2.607721 3.229126 3.447473 9 H 2.205885 2.959953 3.061240 2.519155 3.243031 10 H 3.486558 4.458788 3.677919 4.129030 4.271618 11 H 2.760012 3.820097 2.417652 3.553516 3.605589 12 C 2.570491 1.511146 3.476225 2.761678 2.141456 13 C 3.564816 2.504292 4.404337 3.447473 3.229126 14 H 2.959953 2.205885 3.948271 3.243031 2.519155 15 H 4.458788 3.486558 5.374255 4.271618 4.129030 16 H 3.820097 2.760012 4.473749 3.605589 3.553516 6 7 8 9 10 6 H 0.000000 7 C 3.476225 0.000000 8 C 4.404337 1.316264 0.000000 9 H 3.948271 1.074397 2.067375 0.000000 10 H 5.374255 2.091990 1.073450 2.409938 0.000000 11 H 4.473749 2.092877 1.074693 3.037857 1.824689 12 C 2.122017 3.172358 4.359992 3.024895 5.052154 13 C 2.607721 4.359992 5.599508 4.148511 6.308394 14 H 3.061240 3.024895 4.148511 2.592511 4.638857 15 H 3.677919 5.052154 6.308394 4.638857 6.904061 16 H 2.417652 4.899709 6.111647 4.863612 6.930141 11 12 13 14 15 11 H 0.000000 12 C 4.899709 0.000000 13 C 6.111647 1.316264 0.000000 14 H 4.863612 1.074397 2.067375 0.000000 15 H 6.930141 2.091990 1.073450 2.409938 0.000000 16 H 6.478771 2.092877 1.074693 3.037857 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476448 0.617258 0.703269 2 6 0 0.476448 -0.617258 0.703269 3 1 0 -0.336791 1.157566 1.633165 4 1 0 -1.500696 0.258074 0.681389 5 1 0 1.500696 -0.258074 0.681389 6 1 0 0.336791 -1.157566 1.633165 7 6 0 -0.236889 1.568390 -0.446306 8 6 0 0.236889 2.789714 -0.318037 9 1 0 -0.488372 1.200738 -1.424015 10 1 0 0.390292 3.429896 -1.165934 11 1 0 0.488598 3.202326 0.641838 12 6 0 0.236889 -1.568390 -0.446306 13 6 0 -0.236889 -2.789714 -0.318037 14 1 0 0.488372 -1.200738 -1.424015 15 1 0 -0.390292 -3.429896 -1.165934 16 1 0 -0.488598 -3.202326 0.641838 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7095618 1.5829536 1.4945104 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.2925939096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691216597 A.U. after 12 cycles Convg = 0.2521D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000677800 -0.000034732 0.000833139 2 6 -0.000677800 0.000034732 0.000833139 3 1 0.000077778 -0.000735088 0.000831028 4 1 0.000207257 0.000062060 -0.000632574 5 1 -0.000207257 -0.000062060 -0.000632574 6 1 -0.000077778 0.000735088 0.000831028 7 6 -0.000444649 -0.002392912 -0.000334429 8 6 0.000459301 -0.000099460 0.000483548 9 1 0.000362114 -0.000805286 -0.001240265 10 1 0.000014511 -0.000086771 0.000027732 11 1 0.000086156 0.000073366 0.000031822 12 6 0.000444649 0.002392912 -0.000334429 13 6 -0.000459301 0.000099460 0.000483548 14 1 -0.000362114 0.000805286 -0.001240265 15 1 -0.000014511 0.000086771 0.000027732 16 1 -0.000086156 -0.000073366 0.000031822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392912 RMS 0.000697291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005035844 RMS 0.001261107 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= -3.53D-04 DEPred=-1.22D-03 R= 2.90D-01 Trust test= 2.90D-01 RLast= 3.74D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00649 0.00649 0.01706 0.01766 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.03979 Eigenvalues --- 0.04299 0.05408 0.05528 0.09446 0.09503 Eigenvalues --- 0.12917 0.13080 0.15904 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21699 0.22000 Eigenvalues --- 0.22009 0.25237 0.29777 0.31464 0.32306 Eigenvalues --- 0.35130 0.35175 0.35540 0.35559 0.36356 Eigenvalues --- 0.36654 0.36657 0.36801 0.36805 0.36975 Eigenvalues --- 0.62911 0.62914 RFO step: Lambda=-8.36854667D-05 EMin= 2.76401735D-03 Quartic linear search produced a step of -0.41245. Iteration 1 RMS(Cart)= 0.06979854 RMS(Int)= 0.00093248 Iteration 2 RMS(Cart)= 0.00160067 RMS(Int)= 0.00003671 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003671 ClnCor: largest displacement from symmetrization is 1.09D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94703 -0.00387 -0.00561 -0.00200 -0.00761 2.93942 R2 2.04941 0.00034 -0.00068 0.00133 0.00065 2.05006 R3 2.05153 -0.00020 0.00098 -0.00144 -0.00046 2.05107 R4 2.85565 -0.00131 -0.00177 -0.00046 -0.00223 2.85342 R5 2.05153 -0.00020 0.00098 -0.00144 -0.00046 2.05107 R6 2.04941 0.00034 -0.00068 0.00133 0.00065 2.05006 R7 2.85565 -0.00131 -0.00177 -0.00046 -0.00223 2.85342 R8 2.48738 0.00008 -0.00013 0.00022 0.00009 2.48747 R9 2.03032 0.00136 0.00205 -0.00010 0.00194 2.03226 R10 2.02853 -0.00007 -0.00005 -0.00006 -0.00011 2.02841 R11 2.03088 0.00007 -0.00009 0.00022 0.00013 2.03101 R12 2.48738 0.00008 -0.00013 0.00022 0.00009 2.48747 R13 2.03032 0.00136 0.00205 -0.00010 0.00194 2.03226 R14 2.02853 -0.00007 -0.00005 -0.00006 -0.00011 2.02841 R15 2.03088 0.00007 -0.00009 0.00022 0.00013 2.03101 A1 1.89199 0.00080 0.00432 -0.00126 0.00298 1.89497 A2 1.89080 0.00149 0.00317 -0.00403 -0.00076 1.89005 A3 1.98382 -0.00504 -0.01649 0.00364 -0.01285 1.97097 A4 1.87928 -0.00053 0.00006 0.00323 0.00332 1.88260 A5 1.89472 0.00272 0.01257 -0.00064 0.01188 1.90660 A6 1.92035 0.00074 -0.00299 -0.00088 -0.00383 1.91652 A7 1.89080 0.00149 0.00317 -0.00403 -0.00076 1.89005 A8 1.89199 0.00080 0.00432 -0.00126 0.00298 1.89497 A9 1.98382 -0.00504 -0.01649 0.00364 -0.01285 1.97097 A10 1.87928 -0.00053 0.00006 0.00323 0.00332 1.88260 A11 1.92035 0.00074 -0.00299 -0.00088 -0.00383 1.91652 A12 1.89472 0.00272 0.01257 -0.00064 0.01188 1.90660 A13 2.17358 -0.00072 0.00155 -0.00365 -0.00209 2.17150 A14 2.02615 0.00020 -0.00396 0.00478 0.00084 2.02699 A15 2.08339 0.00053 0.00238 -0.00110 0.00129 2.08469 A16 2.12684 -0.00011 0.00002 -0.00041 -0.00039 2.12645 A17 2.12655 0.00012 -0.00026 0.00072 0.00047 2.12702 A18 2.02979 -0.00001 0.00023 -0.00031 -0.00008 2.02972 A19 2.17358 -0.00072 0.00155 -0.00365 -0.00209 2.17150 A20 2.02615 0.00020 -0.00396 0.00478 0.00084 2.02699 A21 2.08339 0.00053 0.00238 -0.00110 0.00129 2.08469 A22 2.12684 -0.00011 0.00002 -0.00041 -0.00039 2.12645 A23 2.12655 0.00012 -0.00026 0.00072 0.00047 2.12702 A24 2.02979 -0.00001 0.00023 -0.00031 -0.00008 2.02972 D1 -1.14946 -0.00050 0.03485 0.03582 0.07067 -1.07880 D2 0.88513 0.00010 0.03902 0.03679 0.07579 0.96093 D3 2.99350 0.00085 0.04717 0.03744 0.08460 3.07810 D4 3.09913 -0.00110 0.03067 0.03484 0.06554 -3.11852 D5 -1.14946 -0.00050 0.03485 0.03582 0.07067 -1.07880 D6 0.95890 0.00025 0.04300 0.03647 0.07948 1.03838 D7 0.95890 0.00025 0.04300 0.03647 0.07948 1.03838 D8 2.99350 0.00085 0.04717 0.03744 0.08460 3.07810 D9 -1.18132 0.00161 0.05532 0.03810 0.09342 -1.08791 D10 -1.96104 -0.00002 -0.02013 0.01792 -0.00227 -1.96332 D11 1.19175 -0.00048 -0.03215 0.01459 -0.01765 1.17410 D12 0.14579 -0.00035 -0.01681 0.01823 0.00147 0.14726 D13 -2.98460 -0.00080 -0.02882 0.01490 -0.01391 -2.99851 D14 2.19827 0.00102 -0.01102 0.02125 0.01029 2.20856 D15 -0.93212 0.00057 -0.02303 0.01792 -0.00508 -0.93721 D16 -1.96104 -0.00002 -0.02013 0.01792 -0.00227 -1.96332 D17 1.19175 -0.00048 -0.03215 0.01459 -0.01765 1.17410 D18 2.19827 0.00102 -0.01102 0.02125 0.01029 2.20856 D19 -0.93212 0.00057 -0.02303 0.01792 -0.00508 -0.93721 D20 0.14579 -0.00035 -0.01681 0.01823 0.00147 0.14726 D21 -2.98460 -0.00080 -0.02882 0.01490 -0.01391 -2.99851 D22 -3.14143 -0.00026 -0.00621 -0.00225 -0.00843 3.13333 D23 -0.00334 -0.00018 -0.00599 -0.00098 -0.00694 -0.01028 D24 -0.01138 0.00021 0.00623 0.00122 0.00742 -0.00396 D25 3.12671 0.00029 0.00645 0.00248 0.00891 3.13562 D26 -3.14143 -0.00026 -0.00621 -0.00225 -0.00843 3.13333 D27 -0.00334 -0.00018 -0.00599 -0.00098 -0.00694 -0.01028 D28 -0.01138 0.00021 0.00623 0.00122 0.00742 -0.00396 D29 3.12671 0.00029 0.00645 0.00248 0.00891 3.13562 Item Value Threshold Converged? Maximum Force 0.005036 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.166571 0.001800 NO RMS Displacement 0.070151 0.001200 NO Predicted change in Energy=-1.861410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543538 0.556273 -0.344470 2 6 0 0.543538 -0.556273 -0.344470 3 1 0 -0.445086 1.135594 0.567443 4 1 0 -1.518651 0.079759 -0.332581 5 1 0 1.518651 -0.079759 -0.332581 6 1 0 0.445086 -1.135594 0.567443 7 6 0 -0.439885 1.479997 -1.534422 8 6 0 -0.102032 2.750210 -1.463060 9 1 0 -0.658454 1.044152 -2.492965 10 1 0 -0.033935 3.368021 -2.338182 11 1 0 0.119143 3.226755 -0.525457 12 6 0 0.439885 -1.479997 -1.534422 13 6 0 0.102032 -2.750210 -1.463060 14 1 0 0.658454 -1.044152 -2.492965 15 1 0 0.033935 -3.368021 -2.338182 16 1 0 -0.119143 -3.226755 -0.525457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555472 0.000000 3 H 1.084846 2.161337 0.000000 4 H 1.085382 2.158078 1.754245 0.000000 5 H 2.158078 1.085382 2.478586 3.041488 0.000000 6 H 2.161337 1.084846 2.439405 2.478586 1.754245 7 C 1.509965 2.555290 2.129901 2.137481 2.777251 8 C 2.501905 3.549766 2.616795 3.227399 3.451567 9 H 2.206188 2.936354 3.069199 2.517390 3.266530 10 H 3.484324 4.439420 3.687199 4.127891 4.280204 11 H 2.757422 3.811059 2.426055 3.552908 3.595672 12 C 2.555290 1.509965 3.470206 2.777251 2.137481 13 C 3.549766 2.501905 4.418343 3.451567 3.227399 14 H 2.936354 2.206188 3.916017 3.266530 2.517390 15 H 4.439420 3.484324 5.380954 4.280204 4.127891 16 H 3.811059 2.757422 4.508964 3.595672 3.552908 6 7 8 9 10 6 H 0.000000 7 C 3.470206 0.000000 8 C 4.418343 1.316312 0.000000 9 H 3.916017 1.075425 2.069044 0.000000 10 H 5.380954 2.091760 1.073390 2.411296 0.000000 11 H 4.508964 2.093248 1.074762 3.039655 1.824654 12 C 2.129901 3.087971 4.265375 2.914873 4.936985 13 C 2.616795 4.265375 5.504204 4.004526 6.181996 14 H 3.069199 2.914873 4.004526 2.468858 4.468851 15 H 3.687199 4.936985 6.181996 4.468851 6.736384 16 H 2.426055 4.824355 6.050083 4.733137 6.839905 11 12 13 14 15 11 H 0.000000 12 C 4.824355 0.000000 13 C 6.050083 1.316312 0.000000 14 H 4.733137 1.075425 2.069044 0.000000 15 H 6.839905 2.091760 1.073390 2.411296 0.000000 16 H 6.457908 2.093248 1.074762 3.039655 1.824654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468447 0.620830 0.750028 2 6 0 0.468447 -0.620830 0.750028 3 1 0 -0.297180 1.182945 1.661941 4 1 0 -1.496206 0.272084 0.761916 5 1 0 1.496206 -0.272084 0.761916 6 1 0 0.297180 -1.182945 1.661941 7 6 0 -0.248259 1.523896 -0.439924 8 6 0 0.248259 2.740882 -0.368562 9 1 0 -0.520438 1.119357 -1.398467 10 1 0 0.394308 3.345032 -1.243685 11 1 0 0.528195 3.185460 0.569041 12 6 0 0.248259 -1.523896 -0.439924 13 6 0 -0.248259 -2.740882 -0.368562 14 1 0 0.520438 -1.119357 -1.398467 15 1 0 -0.394308 -3.345032 -1.243685 16 1 0 -0.528195 -3.185460 0.569041 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0793494 1.6401914 1.5329301 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.1477865478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691462981 A.U. after 10 cycles Convg = 0.9681D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000239833 -0.000215939 0.000178543 2 6 0.000239833 0.000215939 0.000178543 3 1 -0.000259181 -0.000224152 0.000029255 4 1 -0.000083492 -0.000086852 -0.000281647 5 1 0.000083492 0.000086852 -0.000281647 6 1 0.000259181 0.000224152 0.000029255 7 6 0.000465797 -0.000399068 0.000110037 8 6 0.000318143 0.000069113 0.000034397 9 1 -0.000264416 -0.000150910 -0.000050744 10 1 -0.000022774 0.000058701 0.000000473 11 1 -0.000049971 0.000008413 -0.000020315 12 6 -0.000465797 0.000399068 0.000110037 13 6 -0.000318143 -0.000069113 0.000034397 14 1 0.000264416 0.000150910 -0.000050744 15 1 0.000022774 -0.000058701 0.000000473 16 1 0.000049971 -0.000008413 -0.000020315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465797 RMS 0.000198521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001176269 RMS 0.000273126 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-04 DEPred=-1.86D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2419D-01 Trust test= 1.32D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00640 0.00649 0.01706 0.01781 Eigenvalues --- 0.03199 0.03199 0.03199 0.03204 0.04061 Eigenvalues --- 0.04409 0.05428 0.05481 0.09323 0.09430 Eigenvalues --- 0.12835 0.12991 0.15940 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.21701 0.22000 Eigenvalues --- 0.22000 0.23594 0.28449 0.31464 0.31610 Eigenvalues --- 0.35175 0.35180 0.35559 0.35607 0.36356 Eigenvalues --- 0.36630 0.36657 0.36707 0.36805 0.36829 Eigenvalues --- 0.62902 0.62914 RFO step: Lambda=-8.32520700D-05 EMin= 2.56870035D-03 Quartic linear search produced a step of -0.04263. Iteration 1 RMS(Cart)= 0.02060881 RMS(Int)= 0.00015591 Iteration 2 RMS(Cart)= 0.00031397 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 2.13D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93942 -0.00058 0.00032 -0.00297 -0.00265 2.93677 R2 2.05006 -0.00012 -0.00003 -0.00027 -0.00029 2.04977 R3 2.05107 0.00011 0.00002 0.00028 0.00030 2.05137 R4 2.85342 -0.00028 0.00010 -0.00113 -0.00104 2.85239 R5 2.05107 0.00011 0.00002 0.00028 0.00030 2.05137 R6 2.05006 -0.00012 -0.00003 -0.00027 -0.00029 2.04977 R7 2.85342 -0.00028 0.00010 -0.00113 -0.00104 2.85239 R8 2.48747 0.00020 0.00000 0.00029 0.00029 2.48776 R9 2.03226 0.00016 -0.00008 0.00069 0.00061 2.03287 R10 2.02841 0.00003 0.00000 0.00007 0.00007 2.02849 R11 2.03101 -0.00002 -0.00001 -0.00005 -0.00006 2.03095 R12 2.48747 0.00020 0.00000 0.00029 0.00029 2.48776 R13 2.03226 0.00016 -0.00008 0.00069 0.00061 2.03287 R14 2.02841 0.00003 0.00000 0.00007 0.00007 2.02849 R15 2.03101 -0.00002 -0.00001 -0.00005 -0.00006 2.03095 A1 1.89497 0.00028 -0.00013 0.00164 0.00152 1.89649 A2 1.89005 0.00039 0.00003 0.00132 0.00135 1.89140 A3 1.97097 -0.00118 0.00055 -0.00735 -0.00680 1.96417 A4 1.88260 -0.00016 -0.00014 0.00111 0.00097 1.88356 A5 1.90660 0.00044 -0.00051 0.00394 0.00344 1.91004 A6 1.91652 0.00026 0.00016 -0.00033 -0.00017 1.91635 A7 1.89005 0.00039 0.00003 0.00132 0.00135 1.89140 A8 1.89497 0.00028 -0.00013 0.00164 0.00152 1.89649 A9 1.97097 -0.00118 0.00055 -0.00735 -0.00680 1.96417 A10 1.88260 -0.00016 -0.00014 0.00111 0.00097 1.88356 A11 1.91652 0.00026 0.00016 -0.00033 -0.00017 1.91635 A12 1.90660 0.00044 -0.00051 0.00394 0.00344 1.91004 A13 2.17150 0.00002 0.00009 -0.00008 0.00001 2.17151 A14 2.02699 -0.00017 -0.00004 -0.00103 -0.00106 2.02593 A15 2.08469 0.00015 -0.00006 0.00110 0.00105 2.08574 A16 2.12645 0.00005 0.00002 0.00024 0.00025 2.12670 A17 2.12702 -0.00002 -0.00002 -0.00005 -0.00007 2.12695 A18 2.02972 -0.00003 0.00000 -0.00019 -0.00019 2.02953 A19 2.17150 0.00002 0.00009 -0.00008 0.00001 2.17151 A20 2.02699 -0.00017 -0.00004 -0.00103 -0.00106 2.02593 A21 2.08469 0.00015 -0.00006 0.00110 0.00105 2.08574 A22 2.12645 0.00005 0.00002 0.00024 0.00025 2.12670 A23 2.12702 -0.00002 -0.00002 -0.00005 -0.00007 2.12695 A24 2.02972 -0.00003 0.00000 -0.00019 -0.00019 2.02953 D1 -1.07880 -0.00015 -0.00301 -0.03557 -0.03859 -1.11739 D2 0.96093 0.00002 -0.00323 -0.03265 -0.03588 0.92504 D3 3.07810 0.00001 -0.00361 -0.03129 -0.03490 3.04320 D4 -3.11852 -0.00032 -0.00279 -0.03850 -0.04129 3.12337 D5 -1.07880 -0.00015 -0.00301 -0.03557 -0.03859 -1.11739 D6 1.03838 -0.00016 -0.00339 -0.03422 -0.03761 1.00077 D7 1.03838 -0.00016 -0.00339 -0.03422 -0.03761 1.00077 D8 3.07810 0.00001 -0.00361 -0.03129 -0.03490 3.04320 D9 -1.08791 0.00000 -0.00398 -0.02994 -0.03392 -1.12183 D10 -1.96332 0.00012 0.00010 0.01594 0.01604 -1.94728 D11 1.17410 0.00012 0.00075 0.01444 0.01520 1.18929 D12 0.14726 0.00000 -0.00006 0.01594 0.01587 0.16314 D13 -2.99851 0.00001 0.00059 0.01444 0.01503 -2.98348 D14 2.20856 0.00022 -0.00044 0.01944 0.01900 2.22756 D15 -0.93721 0.00023 0.00022 0.01794 0.01816 -0.91905 D16 -1.96332 0.00012 0.00010 0.01594 0.01604 -1.94728 D17 1.17410 0.00012 0.00075 0.01444 0.01520 1.18929 D18 2.20856 0.00022 -0.00044 0.01944 0.01900 2.22756 D19 -0.93721 0.00023 0.00022 0.01794 0.01816 -0.91905 D20 0.14726 0.00000 -0.00006 0.01594 0.01587 0.16314 D21 -2.99851 0.00001 0.00059 0.01444 0.01503 -2.98348 D22 3.13333 0.00004 0.00036 0.00008 0.00044 3.13377 D23 -0.01028 -0.00004 0.00030 -0.00186 -0.00157 -0.01185 D24 -0.00396 0.00003 -0.00032 0.00163 0.00132 -0.00264 D25 3.13562 -0.00005 -0.00038 -0.00031 -0.00069 3.13493 D26 3.13333 0.00004 0.00036 0.00008 0.00044 3.13377 D27 -0.01028 -0.00004 0.00030 -0.00186 -0.00157 -0.01185 D28 -0.00396 0.00003 -0.00032 0.00163 0.00132 -0.00264 D29 3.13562 -0.00005 -0.00038 -0.00031 -0.00069 3.13493 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.059360 0.001800 NO RMS Displacement 0.020715 0.001200 NO Predicted change in Energy=-4.355853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550531 0.548361 -0.354607 2 6 0 0.550531 -0.548361 -0.354607 3 1 0 -0.472820 1.118171 0.565084 4 1 0 -1.519915 0.059893 -0.363993 5 1 0 1.519915 -0.059893 -0.363993 6 1 0 0.472820 -1.118171 0.565084 7 6 0 -0.437079 1.482101 -1.535115 8 6 0 -0.096365 2.750876 -1.450240 9 1 0 -0.650244 1.054107 -2.498761 10 1 0 -0.021507 3.376655 -2.319173 11 1 0 0.118761 3.218700 -0.506888 12 6 0 0.437079 -1.482101 -1.535115 13 6 0 0.096365 -2.750876 -1.450240 14 1 0 0.650244 -1.054107 -2.498761 15 1 0 0.021507 -3.376655 -2.319173 16 1 0 -0.118761 -3.218700 -0.506888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554070 0.000000 3 H 1.084690 2.161112 0.000000 4 H 1.085539 2.157963 1.754863 0.000000 5 H 2.157963 1.085539 2.494396 3.042189 0.000000 6 H 2.161112 1.084690 2.428056 2.494396 1.754863 7 C 1.509417 2.547891 2.131796 2.136992 2.753016 8 C 2.501550 3.536079 2.620873 3.232308 3.419461 9 H 2.205247 2.933796 3.069646 2.510383 3.241576 10 H 3.484054 4.426341 3.690985 4.131448 4.243651 11 H 2.757145 3.794781 2.431319 3.561424 3.568308 12 C 2.547891 1.509417 3.464125 2.753016 2.136992 13 C 3.536079 2.501550 4.399435 3.419461 3.232308 14 H 2.933796 2.205247 3.920103 3.241576 2.510383 15 H 4.426341 3.484054 5.363465 4.243651 4.131448 16 H 3.794781 2.757145 4.481398 3.568308 3.561424 6 7 8 9 10 6 H 0.000000 7 C 3.464125 0.000000 8 C 4.399435 1.316465 0.000000 9 H 3.920103 1.075747 2.070074 0.000000 10 H 5.363465 2.092076 1.073428 2.412839 0.000000 11 H 4.481398 2.093318 1.074732 3.040458 1.824555 12 C 2.131796 3.090412 4.267302 2.922882 4.942931 13 C 2.620873 4.267302 5.505128 4.016805 6.189958 14 H 3.069646 2.922882 4.016805 2.477062 4.484992 15 H 3.690985 4.942931 6.189958 4.484992 6.753447 16 H 2.431319 4.822459 6.043695 4.744145 6.840507 11 12 13 14 15 11 H 0.000000 12 C 4.822459 0.000000 13 C 6.043695 1.316465 0.000000 14 H 4.744145 1.075747 2.070074 0.000000 15 H 6.840507 2.092076 1.073428 2.412839 0.000000 16 H 6.441780 2.093318 1.074732 3.040458 1.824555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477648 0.612892 0.739458 2 6 0 0.477648 -0.612892 0.739458 3 1 0 -0.329302 1.168514 1.659149 4 1 0 -1.500499 0.249461 0.730072 5 1 0 1.500499 -0.249461 0.730072 6 1 0 0.329302 -1.168514 1.659149 7 6 0 -0.248339 1.525120 -0.441049 8 6 0 0.248339 2.741338 -0.356174 9 1 0 -0.513344 1.127136 -1.404696 10 1 0 0.400852 3.352847 -1.225108 11 1 0 0.520269 3.178593 0.587177 12 6 0 0.248339 -1.525120 -0.441049 13 6 0 -0.248339 -2.741338 -0.356174 14 1 0 0.513344 -1.127136 -1.404696 15 1 0 -0.400852 -3.352847 -1.225108 16 1 0 -0.520269 -3.178593 0.587177 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1688656 1.6394928 1.5367758 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.2828227410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691510930 A.U. after 9 cycles Convg = 0.6317D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000265562 0.000113121 0.000144380 2 6 0.000265562 -0.000113121 0.000144380 3 1 -0.000204570 0.000141184 -0.000110963 4 1 0.000147032 -0.000071738 0.000036653 5 1 -0.000147032 0.000071738 0.000036653 6 1 0.000204570 -0.000141184 -0.000110963 7 6 -0.000027374 0.000282623 -0.000014670 8 6 0.000071602 -0.000066876 -0.000132099 9 1 -0.000123243 0.000047326 0.000070423 10 1 0.000114424 -0.000010077 -0.000009974 11 1 -0.000066893 -0.000003492 0.000016250 12 6 0.000027374 -0.000282623 -0.000014670 13 6 -0.000071602 0.000066876 -0.000132099 14 1 0.000123243 -0.000047326 0.000070423 15 1 -0.000114424 0.000010077 -0.000009974 16 1 0.000066893 0.000003492 0.000016250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282623 RMS 0.000121568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000556148 RMS 0.000112040 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.79D-05 DEPred=-4.36D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7769D-01 Trust test= 1.10D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00285 0.00381 0.00649 0.01707 0.01791 Eigenvalues --- 0.03191 0.03199 0.03199 0.03259 0.04101 Eigenvalues --- 0.04410 0.05436 0.05503 0.09262 0.09457 Eigenvalues --- 0.12794 0.13285 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16052 0.21320 0.21994 Eigenvalues --- 0.22000 0.23213 0.30117 0.31464 0.33771 Eigenvalues --- 0.35175 0.35312 0.35559 0.35679 0.36356 Eigenvalues --- 0.36657 0.36658 0.36802 0.36805 0.37541 Eigenvalues --- 0.62914 0.62961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.90274587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13979 -0.13979 Iteration 1 RMS(Cart)= 0.01327508 RMS(Int)= 0.00005338 Iteration 2 RMS(Cart)= 0.00011143 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.03D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93677 0.00056 -0.00037 0.00156 0.00119 2.93796 R2 2.04977 -0.00003 -0.00004 -0.00003 -0.00007 2.04970 R3 2.05137 -0.00010 0.00004 -0.00044 -0.00039 2.05098 R4 2.85239 0.00021 -0.00014 0.00049 0.00034 2.85273 R5 2.05137 -0.00010 0.00004 -0.00044 -0.00039 2.05098 R6 2.04977 -0.00003 -0.00004 -0.00003 -0.00007 2.04970 R7 2.85239 0.00021 -0.00014 0.00049 0.00034 2.85273 R8 2.48776 -0.00005 0.00004 -0.00001 0.00003 2.48779 R9 2.03287 -0.00006 0.00009 -0.00007 0.00002 2.03288 R10 2.02849 0.00001 0.00001 0.00004 0.00005 2.02854 R11 2.03095 0.00000 -0.00001 0.00001 0.00000 2.03095 R12 2.48776 -0.00005 0.00004 -0.00001 0.00003 2.48779 R13 2.03287 -0.00006 0.00009 -0.00007 0.00002 2.03288 R14 2.02849 0.00001 0.00001 0.00004 0.00005 2.02854 R15 2.03095 0.00000 -0.00001 0.00001 0.00000 2.03095 A1 1.89649 0.00022 0.00021 0.00242 0.00264 1.89912 A2 1.89140 -0.00008 0.00019 -0.00104 -0.00085 1.89054 A3 1.96417 -0.00009 -0.00095 -0.00152 -0.00247 1.96170 A4 1.88356 -0.00004 0.00013 0.00019 0.00033 1.88389 A5 1.91004 -0.00012 0.00048 -0.00052 -0.00004 1.91000 A6 1.91635 0.00012 -0.00002 0.00055 0.00052 1.91687 A7 1.89140 -0.00008 0.00019 -0.00104 -0.00085 1.89054 A8 1.89649 0.00022 0.00021 0.00242 0.00264 1.89912 A9 1.96417 -0.00009 -0.00095 -0.00152 -0.00247 1.96170 A10 1.88356 -0.00004 0.00013 0.00019 0.00033 1.88389 A11 1.91635 0.00012 -0.00002 0.00055 0.00052 1.91687 A12 1.91004 -0.00012 0.00048 -0.00052 -0.00004 1.91000 A13 2.17151 0.00013 0.00000 0.00027 0.00027 2.17178 A14 2.02593 -0.00008 -0.00015 -0.00012 -0.00027 2.02566 A15 2.08574 -0.00005 0.00015 -0.00017 -0.00002 2.08571 A16 2.12670 0.00004 0.00004 0.00029 0.00033 2.12703 A17 2.12695 -0.00004 -0.00001 -0.00024 -0.00025 2.12670 A18 2.02953 0.00000 -0.00003 -0.00005 -0.00007 2.02946 A19 2.17151 0.00013 0.00000 0.00027 0.00027 2.17178 A20 2.02593 -0.00008 -0.00015 -0.00012 -0.00027 2.02566 A21 2.08574 -0.00005 0.00015 -0.00017 -0.00002 2.08571 A22 2.12670 0.00004 0.00004 0.00029 0.00033 2.12703 A23 2.12695 -0.00004 -0.00001 -0.00024 -0.00025 2.12670 A24 2.02953 0.00000 -0.00003 -0.00005 -0.00007 2.02946 D1 -1.11739 0.00004 -0.00539 0.00662 0.00123 -1.11616 D2 0.92504 0.00006 -0.00502 0.00760 0.00259 0.92763 D3 3.04320 0.00000 -0.00488 0.00763 0.00275 3.04596 D4 3.12337 0.00001 -0.00577 0.00564 -0.00013 3.12324 D5 -1.11739 0.00004 -0.00539 0.00662 0.00123 -1.11616 D6 1.00077 -0.00002 -0.00526 0.00665 0.00139 1.00217 D7 1.00077 -0.00002 -0.00526 0.00665 0.00139 1.00217 D8 3.04320 0.00000 -0.00488 0.00763 0.00275 3.04596 D9 -1.12183 -0.00006 -0.00474 0.00767 0.00292 -1.11890 D10 -1.94728 0.00002 0.00224 0.01817 0.02041 -1.92687 D11 1.18929 -0.00003 0.00212 0.01416 0.01628 1.20558 D12 0.16314 0.00016 0.00222 0.01987 0.02209 0.18523 D13 -2.98348 0.00011 0.00210 0.01587 0.01797 -2.96551 D14 2.22756 0.00010 0.00266 0.02012 0.02278 2.25034 D15 -0.91905 0.00006 0.00254 0.01611 0.01865 -0.90040 D16 -1.94728 0.00002 0.00224 0.01817 0.02041 -1.92687 D17 1.18929 -0.00003 0.00212 0.01416 0.01628 1.20558 D18 2.22756 0.00010 0.00266 0.02012 0.02278 2.25034 D19 -0.91905 0.00006 0.00254 0.01611 0.01865 -0.90040 D20 0.16314 0.00016 0.00222 0.01987 0.02209 0.18523 D21 -2.98348 0.00011 0.00210 0.01587 0.01797 -2.96551 D22 3.13377 -0.00012 0.00006 -0.00552 -0.00546 3.12831 D23 -0.01185 -0.00008 -0.00022 -0.00432 -0.00454 -0.01639 D24 -0.00264 -0.00007 0.00018 -0.00138 -0.00120 -0.00384 D25 3.13493 -0.00003 -0.00010 -0.00018 -0.00028 3.13465 D26 3.13377 -0.00012 0.00006 -0.00552 -0.00546 3.12831 D27 -0.01185 -0.00008 -0.00022 -0.00432 -0.00454 -0.01639 D28 -0.00264 -0.00007 0.00018 -0.00138 -0.00120 -0.00384 D29 3.13493 -0.00003 -0.00010 -0.00018 -0.00028 3.13465 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.040768 0.001800 NO RMS Displacement 0.013320 0.001200 NO Predicted change in Energy=-1.150003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554823 0.544468 -0.350449 2 6 0 0.554823 -0.544468 -0.350449 3 1 0 -0.482748 1.117274 0.567797 4 1 0 -1.519935 0.048067 -0.359904 5 1 0 1.519935 -0.048067 -0.359904 6 1 0 0.482748 -1.117274 0.567797 7 6 0 -0.446530 1.476031 -1.533388 8 6 0 -0.092373 2.741518 -1.454372 9 1 0 -0.671818 1.047958 -2.494248 10 1 0 -0.017136 3.364459 -2.325344 11 1 0 0.134821 3.209206 -0.513786 12 6 0 0.446530 -1.476031 -1.533388 13 6 0 0.092373 -2.741518 -1.454372 14 1 0 0.671818 -1.047958 -2.494248 15 1 0 0.017136 -3.364459 -2.325344 16 1 0 -0.134821 -3.209206 -0.513786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554700 0.000000 3 H 1.084655 2.163588 0.000000 4 H 1.085331 2.157732 1.754876 0.000000 5 H 2.157732 1.085331 2.495874 3.041389 0.000000 6 H 2.163588 1.084655 2.434211 2.495874 1.754876 7 C 1.509597 2.546462 2.131900 2.137369 2.750804 8 C 2.501906 3.526359 2.622923 3.238899 3.402819 9 H 2.205236 2.938765 3.068659 2.504897 3.249688 10 H 3.484490 4.416679 3.692817 4.137609 4.227395 11 H 2.757376 3.780628 2.434624 3.571372 3.542887 12 C 2.546462 1.509597 3.464645 2.750804 2.137369 13 C 3.526359 2.501906 4.394337 3.402819 3.238899 14 H 2.938765 2.205236 3.923948 3.249688 2.504897 15 H 4.416679 3.484490 5.357805 4.227395 4.137609 16 H 3.780628 2.757376 4.473176 3.542887 3.571372 6 7 8 9 10 6 H 0.000000 7 C 3.464645 0.000000 8 C 4.394337 1.316483 0.000000 9 H 3.923948 1.075756 2.070082 0.000000 10 H 5.357805 2.092303 1.073456 2.413154 0.000000 11 H 4.473176 2.093193 1.074733 3.040376 1.824537 12 C 2.131900 3.084189 4.252573 2.923093 4.926715 13 C 2.622923 4.252573 5.486147 4.003181 6.168754 14 H 3.068659 2.923093 4.003181 2.489623 4.469073 15 H 3.692817 4.926715 6.168754 4.469073 6.729005 16 H 2.434624 4.805018 6.024750 4.725891 6.819726 11 12 13 14 15 11 H 0.000000 12 C 4.805018 0.000000 13 C 6.024750 1.316483 0.000000 14 H 4.725891 1.075756 2.070082 0.000000 15 H 6.819726 2.092303 1.073456 2.413154 0.000000 16 H 6.424074 2.093193 1.074733 3.040376 1.824537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481339 0.610398 0.743236 2 6 0 0.481339 -0.610398 0.743236 3 1 0 -0.337245 1.169449 1.661481 4 1 0 -1.501584 0.240325 0.733780 5 1 0 1.501584 -0.240325 0.733780 6 1 0 0.337245 -1.169449 1.661481 7 6 0 -0.255848 1.520723 -0.439704 8 6 0 0.255848 2.731116 -0.360687 9 1 0 -0.533575 1.124657 -1.400564 10 1 0 0.409433 3.339497 -1.231659 11 1 0 0.540488 3.166237 0.579898 12 6 0 0.255848 -1.520723 -0.439704 13 6 0 -0.255848 -2.731116 -0.360687 14 1 0 0.533575 -1.124657 -1.400564 15 1 0 -0.409433 -3.339497 -1.231659 16 1 0 -0.540488 -3.166237 0.579898 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0519459 1.6486241 1.5456159 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.3983194769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691525977 A.U. after 10 cycles Convg = 0.2091D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000283452 0.000042749 0.000031344 2 6 0.000283452 -0.000042749 0.000031344 3 1 0.000004522 -0.000017956 -0.000029542 4 1 0.000029284 -0.000029218 0.000067113 5 1 -0.000029284 0.000029218 0.000067113 6 1 -0.000004522 0.000017956 -0.000029542 7 6 0.000095698 0.000229118 -0.000142304 8 6 0.000051825 -0.000088316 -0.000038348 9 1 -0.000086066 0.000027011 0.000076205 10 1 -0.000019912 -0.000017790 0.000009345 11 1 -0.000018529 0.000010728 0.000026187 12 6 -0.000095698 -0.000229118 -0.000142304 13 6 -0.000051825 0.000088316 -0.000038348 14 1 0.000086066 -0.000027011 0.000076205 15 1 0.000019912 0.000017790 0.000009345 16 1 0.000018529 -0.000010728 0.000026187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283452 RMS 0.000091363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000271247 RMS 0.000059716 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-05 DEPred=-1.15D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0980D-01 Trust test= 1.31D+00 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00192 0.00341 0.00649 0.01708 0.01857 Eigenvalues --- 0.03187 0.03199 0.03199 0.03351 0.04115 Eigenvalues --- 0.04618 0.05437 0.05632 0.09242 0.09531 Eigenvalues --- 0.12779 0.13596 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.16129 0.21991 0.22000 Eigenvalues --- 0.22170 0.23193 0.29866 0.31464 0.33329 Eigenvalues --- 0.35175 0.35271 0.35559 0.35759 0.36356 Eigenvalues --- 0.36657 0.36671 0.36805 0.36824 0.37300 Eigenvalues --- 0.62914 0.63051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.79521126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45601 -0.47462 0.01861 Iteration 1 RMS(Cart)= 0.01299101 RMS(Int)= 0.00006353 Iteration 2 RMS(Cart)= 0.00010489 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 6.85D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93796 0.00027 0.00059 0.00027 0.00086 2.93882 R2 2.04970 -0.00003 -0.00003 -0.00006 -0.00009 2.04961 R3 2.05098 -0.00001 -0.00018 -0.00003 -0.00021 2.05077 R4 2.85273 0.00015 0.00017 0.00031 0.00049 2.85321 R5 2.05098 -0.00001 -0.00018 -0.00003 -0.00021 2.05077 R6 2.04970 -0.00003 -0.00003 -0.00006 -0.00009 2.04961 R7 2.85273 0.00015 0.00017 0.00031 0.00049 2.85321 R8 2.48779 -0.00009 0.00001 -0.00011 -0.00010 2.48769 R9 2.03288 -0.00006 0.00000 -0.00011 -0.00011 2.03277 R10 2.02854 -0.00002 0.00002 -0.00007 -0.00005 2.02849 R11 2.03095 0.00002 0.00000 0.00010 0.00010 2.03105 R12 2.48779 -0.00009 0.00001 -0.00011 -0.00010 2.48769 R13 2.03288 -0.00006 0.00000 -0.00011 -0.00011 2.03277 R14 2.02854 -0.00002 0.00002 -0.00007 -0.00005 2.02849 R15 2.03095 0.00002 0.00000 0.00010 0.00010 2.03105 A1 1.89912 -0.00007 0.00117 -0.00155 -0.00037 1.89875 A2 1.89054 -0.00004 -0.00041 0.00031 -0.00011 1.89044 A3 1.96170 0.00012 -0.00100 0.00020 -0.00080 1.96090 A4 1.88389 0.00001 0.00013 0.00010 0.00023 1.88412 A5 1.91000 -0.00004 -0.00008 0.00014 0.00006 1.91006 A6 1.91687 0.00001 0.00024 0.00077 0.00101 1.91788 A7 1.89054 -0.00004 -0.00041 0.00031 -0.00011 1.89044 A8 1.89912 -0.00007 0.00117 -0.00155 -0.00037 1.89875 A9 1.96170 0.00012 -0.00100 0.00020 -0.00080 1.96090 A10 1.88389 0.00001 0.00013 0.00010 0.00023 1.88412 A11 1.91687 0.00001 0.00024 0.00077 0.00101 1.91788 A12 1.91000 -0.00004 -0.00008 0.00014 0.00006 1.91006 A13 2.17178 0.00002 0.00012 -0.00033 -0.00021 2.17157 A14 2.02566 -0.00003 -0.00010 0.00001 -0.00010 2.02556 A15 2.08571 0.00002 -0.00003 0.00034 0.00031 2.08602 A16 2.12703 -0.00001 0.00014 -0.00018 -0.00003 2.12699 A17 2.12670 0.00000 -0.00011 0.00012 0.00000 2.12670 A18 2.02946 0.00001 -0.00003 0.00006 0.00003 2.02948 A19 2.17178 0.00002 0.00012 -0.00033 -0.00021 2.17157 A20 2.02566 -0.00003 -0.00010 0.00001 -0.00010 2.02556 A21 2.08571 0.00002 -0.00003 0.00034 0.00031 2.08602 A22 2.12703 -0.00001 0.00014 -0.00018 -0.00003 2.12699 A23 2.12670 0.00000 -0.00011 0.00012 0.00000 2.12670 A24 2.02946 0.00001 -0.00003 0.00006 0.00003 2.02948 D1 -1.11616 0.00004 0.00128 0.00645 0.00773 -1.10843 D2 0.92763 -0.00001 0.00185 0.00589 0.00774 0.93537 D3 3.04596 -0.00003 0.00191 0.00514 0.00704 3.05300 D4 3.12324 0.00009 0.00071 0.00700 0.00771 3.13095 D5 -1.11616 0.00004 0.00128 0.00645 0.00773 -1.10843 D6 1.00217 0.00002 0.00134 0.00569 0.00703 1.00919 D7 1.00217 0.00002 0.00134 0.00569 0.00703 1.00919 D8 3.04596 -0.00003 0.00191 0.00514 0.00704 3.05300 D9 -1.11890 -0.00005 0.00196 0.00438 0.00634 -1.11256 D10 -1.92687 0.00005 0.00901 0.00776 0.01677 -1.91010 D11 1.20558 0.00008 0.00714 0.01012 0.01727 1.22284 D12 0.18523 0.00001 0.00978 0.00604 0.01582 0.20105 D13 -2.96551 0.00004 0.00791 0.00840 0.01631 -2.94920 D14 2.25034 0.00001 0.01003 0.00670 0.01674 2.26708 D15 -0.90040 0.00003 0.00817 0.00907 0.01723 -0.88317 D16 -1.92687 0.00005 0.00901 0.00776 0.01677 -1.91010 D17 1.20558 0.00008 0.00714 0.01012 0.01727 1.22284 D18 2.25034 0.00001 0.01003 0.00670 0.01674 2.26708 D19 -0.90040 0.00003 0.00817 0.00907 0.01723 -0.88317 D20 0.18523 0.00001 0.00978 0.00604 0.01582 0.20105 D21 -2.96551 0.00004 0.00791 0.00840 0.01631 -2.94920 D22 3.12831 0.00003 -0.00250 0.00279 0.00030 3.12861 D23 -0.01639 -0.00001 -0.00204 0.00068 -0.00136 -0.01775 D24 -0.00384 0.00000 -0.00057 0.00036 -0.00021 -0.00405 D25 3.13465 -0.00003 -0.00011 -0.00175 -0.00187 3.13278 D26 3.12831 0.00003 -0.00250 0.00279 0.00030 3.12861 D27 -0.01639 -0.00001 -0.00204 0.00068 -0.00136 -0.01775 D28 -0.00384 0.00000 -0.00057 0.00036 -0.00021 -0.00405 D29 3.13465 -0.00003 -0.00011 -0.00175 -0.00187 3.13278 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.046419 0.001800 NO RMS Displacement 0.013025 0.001200 NO Predicted change in Energy=-4.212168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557541 0.542010 -0.346454 2 6 0 0.557541 -0.542010 -0.346454 3 1 0 -0.485375 1.117446 0.570085 4 1 0 -1.520173 0.041004 -0.351937 5 1 0 1.520173 -0.041004 -0.351937 6 1 0 0.485375 -1.117446 0.570085 7 6 0 -0.455261 1.470933 -1.532330 8 6 0 -0.088953 2.733267 -1.459382 9 1 0 -0.696381 1.043473 -2.489546 10 1 0 -0.018919 3.354389 -2.332052 11 1 0 0.152504 3.200519 -0.522077 12 6 0 0.455261 -1.470933 -1.532330 13 6 0 0.088953 -2.733267 -1.459382 14 1 0 0.696381 -1.043473 -2.489546 15 1 0 0.018919 -3.354389 -2.332052 16 1 0 -0.152504 -3.200519 -0.522077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555154 0.000000 3 H 1.084609 2.163679 0.000000 4 H 1.085218 2.157969 1.754895 0.000000 5 H 2.157969 1.085218 2.492860 3.041452 0.000000 6 H 2.163679 1.084609 2.436616 2.492860 1.754895 7 C 1.509855 2.546371 2.132136 2.138238 2.753474 8 C 2.501958 3.519092 2.624264 3.243934 3.392979 9 H 2.205354 2.946001 3.067790 2.500590 3.264748 10 H 3.484565 4.410990 3.693764 4.141635 4.221179 11 H 2.757295 3.768477 2.436986 3.579012 3.522348 12 C 2.546371 1.509855 3.464772 2.753474 2.138238 13 C 3.519092 2.501958 4.390510 3.392979 3.243934 14 H 2.946001 2.205354 3.927780 3.264748 2.500590 15 H 4.410990 3.484565 5.354812 4.221179 4.141635 16 H 3.768477 2.757295 4.466367 3.522348 3.579012 6 7 8 9 10 6 H 0.000000 7 C 3.464772 0.000000 8 C 4.390510 1.316431 0.000000 9 H 3.927780 1.075697 2.070172 0.000000 10 H 5.354812 2.092213 1.073429 2.413315 0.000000 11 H 4.466367 2.093192 1.074786 3.040458 1.824574 12 C 2.132136 3.079549 4.239904 2.926565 4.914075 13 C 2.624264 4.239904 5.469429 3.992713 6.150833 14 H 3.067790 2.926565 3.992713 2.509010 4.458436 15 H 3.693764 4.914075 6.150833 4.458436 6.708885 16 H 2.436986 4.789022 6.007695 4.709374 6.801520 11 12 13 14 15 11 H 0.000000 12 C 4.789022 0.000000 13 C 6.007695 1.316431 0.000000 14 H 4.709374 1.075697 2.070172 0.000000 15 H 6.801520 2.092213 1.073429 2.413315 0.000000 16 H 6.408300 2.093192 1.074786 3.040458 1.824574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483347 0.609099 0.747221 2 6 0 0.483347 -0.609099 0.747221 3 1 0 -0.337908 1.170509 1.663759 4 1 0 -1.502331 0.235816 0.741738 5 1 0 1.502331 -0.235816 0.741738 6 1 0 0.337908 -1.170509 1.663759 7 6 0 -0.262664 1.517206 -0.438655 8 6 0 0.262664 2.722071 -0.365707 9 1 0 -0.556664 1.124237 -1.395871 10 1 0 0.411854 3.329063 -1.238377 11 1 0 0.562106 3.154459 0.571597 12 6 0 0.262664 -1.517206 -0.438655 13 6 0 -0.262664 -2.722071 -0.365707 14 1 0 0.556664 -1.124237 -1.395871 15 1 0 -0.411854 -3.329063 -1.238377 16 1 0 -0.562106 -3.154459 0.571597 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9428575 1.6564342 1.5528712 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4781408546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530065 A.U. after 10 cycles Convg = 0.1526D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000062061 0.000058561 -0.000005875 2 6 -0.000062061 -0.000058561 -0.000005875 3 1 0.000005697 -0.000007488 0.000014708 4 1 0.000005356 0.000014115 -0.000016783 5 1 -0.000005356 -0.000014115 -0.000016783 6 1 -0.000005697 0.000007488 0.000014708 7 6 -0.000122546 0.000103121 -0.000020650 8 6 -0.000056046 0.000007193 0.000018097 9 1 0.000028209 -0.000034752 0.000023316 10 1 0.000031883 -0.000010208 -0.000007655 11 1 0.000025343 -0.000013524 -0.000005159 12 6 0.000122546 -0.000103121 -0.000020650 13 6 0.000056046 -0.000007193 0.000018097 14 1 -0.000028209 0.000034752 0.000023316 15 1 -0.000031883 0.000010208 -0.000007655 16 1 -0.000025343 0.000013524 -0.000005159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122546 RMS 0.000041985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139996 RMS 0.000035407 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.09D-06 DEPred=-4.21D-06 R= 9.70D-01 SS= 1.41D+00 RLast= 6.20D-02 DXNew= 8.4853D-01 1.8587D-01 Trust test= 9.70D-01 RLast= 6.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00182 0.00333 0.00649 0.01708 0.01891 Eigenvalues --- 0.03199 0.03199 0.03249 0.03398 0.04121 Eigenvalues --- 0.04658 0.05440 0.05523 0.09232 0.09589 Eigenvalues --- 0.12774 0.13954 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16237 0.21991 0.22000 Eigenvalues --- 0.22409 0.23732 0.29949 0.31464 0.32520 Eigenvalues --- 0.35175 0.35294 0.35559 0.35829 0.36356 Eigenvalues --- 0.36656 0.36657 0.36787 0.36805 0.37051 Eigenvalues --- 0.62914 0.62920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.05169185D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90402 0.18948 -0.14328 0.04978 Iteration 1 RMS(Cart)= 0.00092414 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 8.39D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93882 0.00010 0.00016 0.00013 0.00029 2.93911 R2 2.04961 0.00001 0.00002 -0.00001 0.00001 2.04962 R3 2.05077 -0.00001 -0.00003 0.00002 -0.00001 2.05075 R4 2.85321 0.00002 0.00004 0.00002 0.00006 2.85327 R5 2.05077 -0.00001 -0.00003 0.00002 -0.00001 2.05075 R6 2.04961 0.00001 0.00002 -0.00001 0.00001 2.04962 R7 2.85321 0.00002 0.00004 0.00002 0.00006 2.85327 R8 2.48769 -0.00002 0.00000 -0.00002 -0.00002 2.48767 R9 2.03277 -0.00001 -0.00002 -0.00002 -0.00004 2.03274 R10 2.02849 0.00000 0.00001 0.00000 0.00000 2.02849 R11 2.03105 0.00000 -0.00001 0.00000 -0.00001 2.03104 R12 2.48769 -0.00002 0.00000 -0.00002 -0.00002 2.48767 R13 2.03277 -0.00001 -0.00002 -0.00002 -0.00004 2.03274 R14 2.02849 0.00000 0.00001 0.00000 0.00000 2.02849 R15 2.03105 0.00000 -0.00001 0.00000 -0.00001 2.03104 A1 1.89875 -0.00005 0.00021 -0.00048 -0.00027 1.89848 A2 1.89044 -0.00003 -0.00014 0.00008 -0.00006 1.89038 A3 1.96090 0.00014 0.00018 0.00040 0.00058 1.96148 A4 1.88412 0.00002 -0.00004 -0.00002 -0.00006 1.88406 A5 1.91006 -0.00002 -0.00018 0.00028 0.00010 1.91016 A6 1.91788 -0.00006 -0.00004 -0.00027 -0.00031 1.91757 A7 1.89044 -0.00003 -0.00014 0.00008 -0.00006 1.89038 A8 1.89875 -0.00005 0.00021 -0.00048 -0.00027 1.89848 A9 1.96090 0.00014 0.00018 0.00040 0.00058 1.96148 A10 1.88412 0.00002 -0.00004 -0.00002 -0.00006 1.88406 A11 1.91788 -0.00006 -0.00004 -0.00027 -0.00031 1.91757 A12 1.91006 -0.00002 -0.00018 0.00028 0.00010 1.91016 A13 2.17157 0.00001 0.00004 -0.00002 0.00003 2.17160 A14 2.02556 -0.00004 0.00004 -0.00028 -0.00025 2.02531 A15 2.08602 0.00003 -0.00008 0.00030 0.00021 2.08624 A16 2.12699 0.00000 0.00002 -0.00004 -0.00001 2.12698 A17 2.12670 0.00000 -0.00002 0.00001 -0.00001 2.12669 A18 2.02948 0.00001 0.00000 0.00003 0.00003 2.02951 A19 2.17157 0.00001 0.00004 -0.00002 0.00003 2.17160 A20 2.02556 -0.00004 0.00004 -0.00028 -0.00025 2.02531 A21 2.08602 0.00003 -0.00008 0.00030 0.00021 2.08624 A22 2.12699 0.00000 0.00002 -0.00004 -0.00001 2.12698 A23 2.12670 0.00000 -0.00002 0.00001 -0.00001 2.12669 A24 2.02948 0.00001 0.00000 0.00003 0.00003 2.02951 D1 -1.10843 -0.00001 0.00129 -0.00049 0.00080 -1.10763 D2 0.93537 -0.00003 0.00128 -0.00074 0.00055 0.93592 D3 3.05300 0.00000 0.00132 -0.00046 0.00086 3.05386 D4 3.13095 0.00001 0.00130 -0.00025 0.00106 3.13201 D5 -1.10843 -0.00001 0.00129 -0.00049 0.00080 -1.10763 D6 1.00919 0.00002 0.00133 -0.00021 0.00112 1.01031 D7 1.00919 0.00002 0.00133 -0.00021 0.00112 1.01031 D8 3.05300 0.00000 0.00132 -0.00046 0.00086 3.05386 D9 -1.11256 0.00002 0.00135 -0.00018 0.00118 -1.11138 D10 -1.91010 0.00001 -0.00050 0.00137 0.00087 -1.90923 D11 1.22284 -0.00001 -0.00089 0.00067 -0.00022 1.22262 D12 0.20105 0.00002 -0.00024 0.00122 0.00098 0.20202 D13 -2.94920 0.00000 -0.00063 0.00052 -0.00011 -2.94931 D14 2.26708 0.00000 -0.00042 0.00120 0.00077 2.26785 D15 -0.88317 -0.00003 -0.00081 0.00050 -0.00032 -0.88349 D16 -1.91010 0.00001 -0.00050 0.00137 0.00087 -1.90923 D17 1.22284 -0.00001 -0.00089 0.00067 -0.00022 1.22262 D18 2.26708 0.00000 -0.00042 0.00120 0.00077 2.26785 D19 -0.88317 -0.00003 -0.00081 0.00050 -0.00032 -0.88349 D20 0.20105 0.00002 -0.00024 0.00122 0.00098 0.20202 D21 -2.94920 0.00000 -0.00063 0.00052 -0.00011 -2.94931 D22 3.12861 -0.00004 -0.00056 -0.00065 -0.00121 3.12740 D23 -0.01775 0.00001 -0.00022 0.00031 0.00010 -0.01765 D24 -0.00405 -0.00002 -0.00016 0.00008 -0.00008 -0.00413 D25 3.13278 0.00004 0.00019 0.00104 0.00123 3.13401 D26 3.12861 -0.00004 -0.00056 -0.00065 -0.00121 3.12740 D27 -0.01775 0.00001 -0.00022 0.00031 0.00010 -0.01765 D28 -0.00405 -0.00002 -0.00016 0.00008 -0.00008 -0.00413 D29 3.13278 0.00004 0.00019 0.00104 0.00123 3.13401 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002942 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-3.297489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557529 0.542132 -0.346172 2 6 0 0.557529 -0.542132 -0.346172 3 1 0 -0.484889 1.117577 0.570329 4 1 0 -1.520189 0.041188 -0.351111 5 1 0 1.520189 -0.041188 -0.351111 6 1 0 0.484889 -1.117577 0.570329 7 6 0 -0.456325 1.471000 -1.532223 8 6 0 -0.089301 2.733144 -1.459812 9 1 0 -0.697938 1.043138 -2.489114 10 1 0 -0.019051 3.353881 -2.332739 11 1 0 0.153694 3.200280 -0.522851 12 6 0 0.456325 -1.471000 -1.532223 13 6 0 0.089301 -2.733144 -1.459812 14 1 0 0.697938 -1.043138 -2.489114 15 1 0 0.019051 -3.353881 -2.332739 16 1 0 -0.153694 -3.200280 -0.522851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555308 0.000000 3 H 1.084614 2.163618 0.000000 4 H 1.085210 2.158054 1.754853 0.000000 5 H 2.158054 1.085210 2.492414 3.041493 0.000000 6 H 2.163618 1.084614 2.436470 2.492414 1.754853 7 C 1.509886 2.547021 2.132240 2.138035 2.754695 8 C 2.501992 3.519376 2.624503 3.243961 3.393610 9 H 2.205204 2.946435 3.067755 2.500211 3.266024 10 H 3.484586 4.411101 3.694031 4.141763 4.221683 11 H 2.757318 3.768281 2.437310 3.579278 3.521920 12 C 2.547021 1.509886 3.465161 2.754695 2.138035 13 C 3.519376 2.501992 4.390810 3.393610 3.243961 14 H 2.946435 2.205204 3.927844 3.266024 2.500211 15 H 4.411101 3.484586 5.354970 4.221683 4.141763 16 H 3.768281 2.757318 4.466388 3.521920 3.579278 6 7 8 9 10 6 H 0.000000 7 C 3.465161 0.000000 8 C 4.390810 1.316418 0.000000 9 H 3.927844 1.075678 2.070271 0.000000 10 H 5.354970 2.092194 1.073430 2.413478 0.000000 11 H 4.466388 2.093171 1.074782 3.040515 1.824590 12 C 2.132240 3.080307 4.240020 2.927260 4.913887 13 C 2.624503 4.240020 5.469204 3.992432 6.150253 14 H 3.067755 2.927260 3.992432 2.510183 4.457836 15 H 3.694031 4.913887 6.150253 4.457836 6.707871 16 H 2.437310 4.788660 6.007292 4.708395 6.800798 11 12 13 14 15 11 H 0.000000 12 C 4.788660 0.000000 13 C 6.007292 1.316418 0.000000 14 H 4.708395 1.075678 2.070271 0.000000 15 H 6.800798 2.092194 1.073430 2.413478 0.000000 16 H 6.407936 2.093171 1.074782 3.040515 1.824590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483118 0.609379 0.747512 2 6 0 0.483118 -0.609379 0.747512 3 1 0 -0.337020 1.170690 1.664012 4 1 0 -1.502244 0.236499 0.742573 5 1 0 1.502244 -0.236499 0.742573 6 1 0 0.337020 -1.170690 1.664012 7 6 0 -0.263207 1.517496 -0.438539 8 6 0 0.263207 2.721906 -0.366128 9 1 0 -0.557878 1.124289 -1.395430 10 1 0 0.412763 3.328439 -1.239055 11 1 0 0.564302 3.153882 0.570833 12 6 0 0.263207 -1.517496 -0.438539 13 6 0 -0.263207 -2.721906 -0.366128 14 1 0 0.557878 -1.124289 -1.395430 15 1 0 -0.412763 -3.328439 -1.239055 16 1 0 -0.564302 -3.153882 0.570833 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9362626 1.6563818 1.5528076 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4681174122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530332 A.U. after 8 cycles Convg = 0.5679D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000008809 0.000010135 -0.000012463 2 6 -0.000008809 -0.000010135 -0.000012463 3 1 0.000004776 -0.000001570 0.000005204 4 1 -0.000000091 -0.000008245 0.000000561 5 1 0.000000091 0.000008245 0.000000561 6 1 -0.000004776 0.000001570 0.000005204 7 6 0.000023230 0.000000910 0.000006140 8 6 0.000024955 -0.000008788 -0.000003091 9 1 -0.000011261 -0.000005506 0.000002856 10 1 -0.000014105 0.000005241 0.000000526 11 1 -0.000013051 -0.000000544 0.000000267 12 6 -0.000023230 -0.000000910 0.000006140 13 6 -0.000024955 0.000008788 -0.000003091 14 1 0.000011261 0.000005506 0.000002856 15 1 0.000014105 -0.000005241 0.000000526 16 1 0.000013051 0.000000544 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024955 RMS 0.000009804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022511 RMS 0.000006770 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.67D-07 DEPred=-3.30D-07 R= 8.09D-01 Trust test= 8.09D-01 RLast= 4.51D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00330 0.00649 0.01708 0.02040 Eigenvalues --- 0.03199 0.03199 0.03283 0.04048 0.04117 Eigenvalues --- 0.04936 0.05440 0.05532 0.09237 0.09673 Eigenvalues --- 0.12777 0.13782 0.15731 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16113 0.21991 0.22000 Eigenvalues --- 0.22506 0.22853 0.30138 0.31464 0.33079 Eigenvalues --- 0.35175 0.35378 0.35559 0.35833 0.36356 Eigenvalues --- 0.36657 0.36673 0.36805 0.36810 0.37271 Eigenvalues --- 0.62799 0.62914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08889784D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83751 0.17711 -0.03787 0.01306 0.01019 Iteration 1 RMS(Cart)= 0.00034387 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.09D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93911 -0.00002 -0.00004 -0.00002 -0.00005 2.93905 R2 2.04962 0.00000 0.00000 0.00001 0.00001 2.04964 R3 2.05075 0.00000 0.00001 0.00000 0.00001 2.05076 R4 2.85327 -0.00001 0.00000 -0.00003 -0.00003 2.85324 R5 2.05075 0.00000 0.00001 0.00000 0.00001 2.05076 R6 2.04962 0.00000 0.00000 0.00001 0.00001 2.04964 R7 2.85327 -0.00001 0.00000 -0.00003 -0.00003 2.85324 R8 2.48767 0.00000 0.00000 0.00000 -0.00001 2.48766 R9 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R10 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R11 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 R12 2.48767 0.00000 0.00000 0.00000 -0.00001 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 A1 1.89848 0.00000 -0.00004 0.00002 -0.00002 1.89846 A2 1.89038 -0.00001 0.00001 -0.00010 -0.00009 1.89029 A3 1.96148 0.00000 0.00002 0.00006 0.00008 1.96156 A4 1.88406 0.00000 0.00000 0.00002 0.00001 1.88407 A5 1.91016 0.00000 -0.00005 0.00009 0.00004 1.91020 A6 1.91757 0.00000 0.00006 -0.00009 -0.00004 1.91753 A7 1.89038 -0.00001 0.00001 -0.00010 -0.00009 1.89029 A8 1.89848 0.00000 -0.00004 0.00002 -0.00002 1.89846 A9 1.96148 0.00000 0.00002 0.00006 0.00008 1.96156 A10 1.88406 0.00000 0.00000 0.00002 0.00001 1.88407 A11 1.91757 0.00000 0.00006 -0.00009 -0.00004 1.91753 A12 1.91016 0.00000 -0.00005 0.00009 0.00004 1.91020 A13 2.17160 0.00000 -0.00001 0.00004 0.00002 2.17162 A14 2.02531 -0.00001 0.00006 -0.00012 -0.00006 2.02525 A15 2.08624 0.00001 -0.00004 0.00008 0.00004 2.08627 A16 2.12698 0.00000 -0.00001 0.00002 0.00001 2.12699 A17 2.12669 0.00000 0.00001 -0.00003 -0.00002 2.12666 A18 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 A19 2.17160 0.00000 -0.00001 0.00004 0.00002 2.17162 A20 2.02531 -0.00001 0.00006 -0.00012 -0.00006 2.02525 A21 2.08624 0.00001 -0.00004 0.00008 0.00004 2.08627 A22 2.12698 0.00000 -0.00001 0.00002 0.00001 2.12699 A23 2.12669 0.00000 0.00001 -0.00003 -0.00002 2.12666 A24 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 D1 -1.10763 0.00000 0.00035 -0.00003 0.00031 -1.10732 D2 0.93592 0.00000 0.00033 -0.00006 0.00027 0.93619 D3 3.05386 0.00000 0.00025 0.00011 0.00037 3.05423 D4 3.13201 0.00000 0.00036 -0.00001 0.00035 3.13236 D5 -1.10763 0.00000 0.00035 -0.00003 0.00031 -1.10732 D6 1.01031 0.00000 0.00027 0.00013 0.00041 1.01072 D7 1.01031 0.00000 0.00027 0.00013 0.00041 1.01072 D8 3.05386 0.00000 0.00025 0.00011 0.00037 3.05423 D9 -1.11138 0.00000 0.00018 0.00028 0.00046 -1.11092 D10 -1.90923 -0.00001 -0.00053 -0.00004 -0.00058 -1.90980 D11 1.22262 0.00000 -0.00024 0.00000 -0.00025 1.22237 D12 0.20202 -0.00001 -0.00060 0.00008 -0.00052 0.20151 D13 -2.94931 0.00000 -0.00031 0.00012 -0.00019 -2.94950 D14 2.26785 0.00000 -0.00060 0.00011 -0.00050 2.26735 D15 -0.88349 0.00001 -0.00032 0.00015 -0.00017 -0.88365 D16 -1.90923 -0.00001 -0.00053 -0.00004 -0.00058 -1.90980 D17 1.22262 0.00000 -0.00024 0.00000 -0.00025 1.22237 D18 2.26785 0.00000 -0.00060 0.00011 -0.00050 2.26735 D19 -0.88349 0.00001 -0.00032 0.00015 -0.00017 -0.88365 D20 0.20202 -0.00001 -0.00060 0.00008 -0.00052 0.20151 D21 -2.94931 0.00000 -0.00031 0.00012 -0.00019 -2.94950 D22 3.12740 0.00002 0.00032 0.00012 0.00044 3.12784 D23 -0.01765 -0.00001 0.00009 -0.00012 -0.00003 -0.01768 D24 -0.00413 0.00001 0.00002 0.00007 0.00010 -0.00403 D25 3.13401 -0.00002 -0.00021 -0.00016 -0.00037 3.13363 D26 3.12740 0.00002 0.00032 0.00012 0.00044 3.12784 D27 -0.01765 -0.00001 0.00009 -0.00012 -0.00003 -0.01768 D28 -0.00413 0.00001 0.00002 0.00007 0.00010 -0.00403 D29 3.13401 -0.00002 -0.00021 -0.00016 -0.00037 3.13363 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-2.669358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -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) 108.775 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3107 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.3843 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9486 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4442 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8684 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3107 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.775 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.3843 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9486 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8684 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.4442 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.4235 -DE/DX = 0.0 ! ! A14 A(1,7,9) 116.0416 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5325 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8669 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8502 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2826 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.4235 -DE/DX = 0.0 ! ! A20 A(2,12,14) 116.0416 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5325 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8669 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8502 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2826 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -63.4626 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 53.624 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 174.9733 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 179.4507 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -63.4626 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 57.8866 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 57.8866 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 174.9733 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -63.6775 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -109.3907 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 70.051 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 11.5751 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -168.9832 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 129.9383 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -50.62 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -109.3907 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 70.051 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 129.9383 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -50.62 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 11.5751 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -168.9832 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1867 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0112 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2368 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.5653 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.1867 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.0112 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2368 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557529 0.542132 -0.346172 2 6 0 0.557529 -0.542132 -0.346172 3 1 0 -0.484889 1.117577 0.570329 4 1 0 -1.520189 0.041188 -0.351111 5 1 0 1.520189 -0.041188 -0.351111 6 1 0 0.484889 -1.117577 0.570329 7 6 0 -0.456325 1.471000 -1.532223 8 6 0 -0.089301 2.733144 -1.459812 9 1 0 -0.697938 1.043138 -2.489114 10 1 0 -0.019051 3.353881 -2.332739 11 1 0 0.153694 3.200280 -0.522851 12 6 0 0.456325 -1.471000 -1.532223 13 6 0 0.089301 -2.733144 -1.459812 14 1 0 0.697938 -1.043138 -2.489114 15 1 0 0.019051 -3.353881 -2.332739 16 1 0 -0.153694 -3.200280 -0.522851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555308 0.000000 3 H 1.084614 2.163618 0.000000 4 H 1.085210 2.158054 1.754853 0.000000 5 H 2.158054 1.085210 2.492414 3.041493 0.000000 6 H 2.163618 1.084614 2.436470 2.492414 1.754853 7 C 1.509886 2.547021 2.132240 2.138035 2.754695 8 C 2.501992 3.519376 2.624503 3.243961 3.393610 9 H 2.205204 2.946435 3.067755 2.500211 3.266024 10 H 3.484586 4.411101 3.694031 4.141763 4.221683 11 H 2.757318 3.768281 2.437310 3.579278 3.521920 12 C 2.547021 1.509886 3.465161 2.754695 2.138035 13 C 3.519376 2.501992 4.390810 3.393610 3.243961 14 H 2.946435 2.205204 3.927844 3.266024 2.500211 15 H 4.411101 3.484586 5.354970 4.221683 4.141763 16 H 3.768281 2.757318 4.466388 3.521920 3.579278 6 7 8 9 10 6 H 0.000000 7 C 3.465161 0.000000 8 C 4.390810 1.316418 0.000000 9 H 3.927844 1.075678 2.070271 0.000000 10 H 5.354970 2.092194 1.073430 2.413478 0.000000 11 H 4.466388 2.093171 1.074782 3.040515 1.824590 12 C 2.132240 3.080307 4.240020 2.927260 4.913887 13 C 2.624503 4.240020 5.469204 3.992432 6.150253 14 H 3.067755 2.927260 3.992432 2.510183 4.457836 15 H 3.694031 4.913887 6.150253 4.457836 6.707871 16 H 2.437310 4.788660 6.007292 4.708395 6.800798 11 12 13 14 15 11 H 0.000000 12 C 4.788660 0.000000 13 C 6.007292 1.316418 0.000000 14 H 4.708395 1.075678 2.070271 0.000000 15 H 6.800798 2.092194 1.073430 2.413478 0.000000 16 H 6.407936 2.093171 1.074782 3.040515 1.824590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483118 0.609379 0.747512 2 6 0 0.483118 -0.609379 0.747512 3 1 0 -0.337020 1.170690 1.664012 4 1 0 -1.502244 0.236499 0.742573 5 1 0 1.502244 -0.236499 0.742573 6 1 0 0.337020 -1.170690 1.664012 7 6 0 -0.263207 1.517496 -0.438539 8 6 0 0.263207 2.721906 -0.366128 9 1 0 -0.557878 1.124289 -1.395430 10 1 0 0.412763 3.328439 -1.239055 11 1 0 0.564302 3.153882 0.570833 12 6 0 0.263207 -1.517496 -0.438539 13 6 0 -0.263207 -2.721906 -0.366128 14 1 0 0.557878 -1.124289 -1.395430 15 1 0 -0.412763 -3.328439 -1.239055 16 1 0 -0.564302 -3.153882 0.570833 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9362626 1.6563818 1.5528076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65879 -0.64043 -0.61205 Alpha occ. eigenvalues -- -0.56499 -0.55838 -0.53463 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18512 0.18928 0.28324 0.29463 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33534 0.34622 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38048 0.39772 0.45085 0.49785 0.52811 Alpha virt. eigenvalues -- 0.58397 0.61656 0.85085 0.89116 0.94307 Alpha virt. eigenvalues -- 0.94647 0.98750 1.01038 1.02237 1.03408 Alpha virt. eigenvalues -- 1.09213 1.09383 1.11381 1.11961 1.13219 Alpha virt. eigenvalues -- 1.19800 1.20942 1.28294 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34869 1.37780 1.39430 1.41410 1.43199 Alpha virt. eigenvalues -- 1.43669 1.45670 1.63145 1.64853 1.67800 Alpha virt. eigenvalues -- 1.72746 1.76912 1.99120 2.09025 2.35758 Alpha virt. eigenvalues -- 2.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452892 0.249716 0.391609 0.382228 -0.048017 -0.039383 2 C 0.249716 5.452892 -0.039383 -0.048017 0.382228 0.391609 3 H 0.391609 -0.039383 0.496402 -0.022055 -0.000589 -0.002239 4 H 0.382228 -0.048017 -0.022055 0.503014 0.003400 -0.000589 5 H -0.048017 0.382228 -0.000589 0.003400 0.503014 -0.022055 6 H -0.039383 0.391609 -0.002239 -0.000589 -0.022055 0.496402 7 C 0.269576 -0.089726 -0.050737 -0.046020 -0.000137 0.003776 8 C -0.081039 0.000611 0.001128 0.001479 0.001361 -0.000035 9 H -0.038311 -0.000598 0.002159 -0.000704 0.000242 -0.000032 10 H 0.002588 -0.000067 0.000060 -0.000060 -0.000012 0.000001 11 H -0.001878 0.000052 0.002309 0.000056 0.000085 -0.000002 12 C -0.089726 0.269576 0.003776 -0.000137 -0.046020 -0.050737 13 C 0.000611 -0.081039 -0.000035 0.001361 0.001479 0.001128 14 H -0.000598 -0.038311 -0.000032 0.000242 -0.000704 0.002159 15 H -0.000067 0.002588 0.000001 -0.000012 -0.000060 0.000060 16 H 0.000052 -0.001878 -0.000002 0.000085 0.000056 0.002309 7 8 9 10 11 12 1 C 0.269576 -0.081039 -0.038311 0.002588 -0.001878 -0.089726 2 C -0.089726 0.000611 -0.000598 -0.000067 0.000052 0.269576 3 H -0.050737 0.001128 0.002159 0.000060 0.002309 0.003776 4 H -0.046020 0.001479 -0.000704 -0.000060 0.000056 -0.000137 5 H -0.000137 0.001361 0.000242 -0.000012 0.000085 -0.046020 6 H 0.003776 -0.000035 -0.000032 0.000001 -0.000002 -0.050737 7 C 5.292925 0.541299 0.398320 -0.051309 -0.054861 0.000241 8 C 0.541299 5.196583 -0.041788 0.396484 0.399738 0.000114 9 H 0.398320 -0.041788 0.454056 -0.001997 0.002280 0.001726 10 H -0.051309 0.396484 -0.001997 0.466166 -0.021694 0.000002 11 H -0.054861 0.399738 0.002280 -0.021694 0.469888 0.000000 12 C 0.000241 0.000114 0.001726 0.000002 0.000000 5.292925 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541299 14 H 0.001726 0.000110 0.000276 -0.000002 0.000000 0.398320 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051309 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054861 13 14 15 16 1 C 0.000611 -0.000598 -0.000067 0.000052 2 C -0.081039 -0.038311 0.002588 -0.001878 3 H -0.000035 -0.000032 0.000001 -0.000002 4 H 0.001361 0.000242 -0.000012 0.000085 5 H 0.001479 -0.000704 -0.000060 0.000056 6 H 0.001128 0.002159 0.000060 0.002309 7 C 0.000114 0.001726 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000276 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541299 0.398320 -0.051309 -0.054861 13 C 5.196583 -0.041788 0.396484 0.399738 14 H -0.041788 0.454056 -0.001997 0.002280 15 H 0.396484 -0.001997 0.466166 -0.021694 16 H 0.399738 0.002280 -0.021694 0.469888 Mulliken atomic charges: 1 1 C -0.450253 2 C -0.450253 3 H 0.217630 4 H 0.225729 5 H 0.225729 6 H 0.217630 7 C -0.215189 8 C -0.416046 9 H 0.224263 10 H 0.209839 11 H 0.204026 12 C -0.215189 13 C -0.416046 14 H 0.224263 15 H 0.209839 16 H 0.204026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006893 2 C -0.006893 7 C 0.009074 8 C -0.002181 12 C 0.009074 13 C -0.002181 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1279 Tot= 0.1279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4164 YY= -38.9488 ZZ= -36.5654 XY= 2.2441 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4395 YY= 0.0281 ZZ= 2.4115 XY= 2.2441 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6804 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3291 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5234 XYZ= 0.7021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6987 YYYY= -857.4550 ZZZZ= -147.2755 XXXY= -8.5752 XXXZ= 0.0000 YYYX= 27.5530 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7299 XXZZ= -42.6738 YYZZ= -156.3916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8159 N-N= 2.164681174122D+02 E-N=-9.711232149838D+02 KE= 2.312814198217D+02 Symmetry A KE= 1.167040162571D+02 Symmetry B KE= 1.145774035646D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Gauche 1 optimisation||0,1|C,-0.5575294006,0.5 421317184,-0.3461720042|C,0.5575294006,-0.5421317184,-0.3461720042|H,- 0.4848890496,1.1175774,0.5703286903|H,-1.5201886167,0.0411884449,-0.35 11105912|H,1.5201886167,-0.0411884449,-0.3511105912|H,0.4848890496,-1. 1175774,0.5703286903|C,-0.4563248247,1.4709997276,-1.5322231634|C,-0.0 893006708,2.7331436082,-1.4598116707|H,-0.6979384289,1.0431377196,-2.4 891142746|H,-0.0190511843,3.3538812296,-2.332739078|H,0.1536937383,3.2 002795893,-0.5228511882|C,0.4563248247,-1.4709997276,-1.5322231634|C,0 .0893006708,-2.7331436082,-1.4598116707|H,0.6979384289,-1.0431377196,- 2.4891142746|H,0.0190511843,-3.3538812296,-2.332739078|H,-0.1536937383 ,-3.2002795893,-0.5228511882||Version=IA32W-G09RevB.01|State=1-A|HF=-2 31.6915303|RMSD=5.679e-009|RMSF=9.804e-006|Dipole=0.,0.,0.0503276|Quad rupole=-2.2092294,0.4163652,1.7928642,1.3790192,0.,0.|PG=C02 [X(C6H10) ]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 14:21:17 2011.