Entering Link 1 = C:\G09W\l1.exe PID= 2824. 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 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_anti3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52984 -0.60375 -1.84398 C 1.43226 -0.67817 -0.59831 H 0.64438 0.20055 -2.54032 C 1.06239 -1.92268 0.22993 H 2.45591 -0.74373 -0.90287 H 1.29263 0.20039 -0.00372 C 1.96481 -1.9971 1.47559 H 0.03874 -1.85711 0.53448 H 1.20203 -2.80124 -0.36466 H 1.85027 -2.80139 2.17194 C -0.40937 -1.55693 -2.05822 H -1.03638 -1.50522 -2.92371 H -0.52391 -2.36123 -1.36188 C 2.90402 -1.04391 1.68984 H 3.01856 -0.23962 0.99349 H 3.53103 -1.09562 2.55533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 120.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,4,9) 60.0 estimate D2E/DX2 ! ! D14 D(5,2,4,7) 60.0 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 180.0 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -60.0 estimate D2E/DX2 ! ! D17 D(6,2,4,7) -60.0 estimate D2E/DX2 ! ! D18 D(6,2,4,8) 60.0 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 180.0 estimate D2E/DX2 ! ! D20 D(2,4,7,10) 180.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 0.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) 60.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) -120.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) -60.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) 120.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 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 0.529837 -0.603747 -1.843975 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 0.644377 0.200547 -2.540317 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.455908 -0.743734 -0.902866 6 1 0 1.292626 0.200392 -0.003718 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.038743 -1.857110 0.534485 9 1 0 1.202026 -2.801237 -0.364663 10 1 0 1.850274 -2.801392 2.171936 11 6 0 -0.409369 -1.556931 -2.058217 12 1 0 -1.036381 -1.505224 -2.923712 13 1 0 -0.523908 -2.361226 -1.361876 14 6 0 2.904020 -1.043914 1.689836 15 1 0 3.018560 -0.239620 0.993494 16 1 0 3.531031 -1.095619 2.555333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 3.515264 0.000000 5 H 2.148263 1.070000 2.618121 2.148263 0.000000 6 H 2.148263 1.070000 2.618121 2.148263 1.747303 7 C 3.875582 2.514809 4.764530 1.540000 2.732978 8 H 2.732978 2.148263 3.749020 1.070000 3.024610 9 H 2.732978 2.148263 3.749020 1.070000 2.468846 10 H 4.764530 3.515264 5.715869 2.272510 3.749020 11 C 1.355200 2.509019 2.105120 2.745076 3.194673 12 H 2.105120 3.490808 2.425200 3.811107 4.106065 13 H 2.105120 2.691159 3.052261 2.289649 3.421443 14 C 4.279990 2.745076 4.954681 2.509019 2.648210 15 H 3.791776 2.289649 4.279990 2.691159 2.041296 16 H 5.348179 3.811107 5.998205 3.490808 3.638523 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.468846 2.148263 0.000000 9 H 3.024610 2.148263 1.747303 0.000000 10 H 3.749020 1.070000 2.618121 2.618121 0.000000 11 C 3.194673 4.279990 2.648210 2.648210 4.954681 12 H 4.106064 5.348178 3.638522 3.638523 5.998205 13 H 3.421443 3.791776 2.041297 2.041296 4.279990 14 C 2.648210 1.355200 3.194673 3.194673 2.105120 15 H 2.041297 2.105120 3.421443 3.421443 3.052261 16 H 3.638522 2.105120 4.106064 4.106065 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.028880 6.084767 4.774824 0.000000 15 H 4.774824 5.778305 4.753742 1.070000 0.000000 16 H 6.084767 7.144855 5.778305 1.070000 1.853294 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 -0.444560 -1.886107 0.000000 2 6 0 0.444560 -0.628702 0.000000 3 1 0 0.003162 -2.857933 0.000000 4 6 0 -0.444560 0.628702 0.000000 5 1 0 1.062325 -0.628702 0.873651 6 1 0 1.062324 -0.628702 -0.873651 7 6 0 0.444560 1.886107 0.000000 8 1 0 -1.062324 0.628702 -0.873651 9 1 0 -1.062325 0.628702 0.873651 10 1 0 -0.003162 2.857933 0.000000 11 6 0 -1.794043 -1.761765 0.000000 12 1 0 -2.411808 -2.635417 -0.000001 13 1 0 -2.241765 -0.789940 0.000000 14 6 0 1.794043 1.761765 0.000000 15 1 0 2.241765 0.789940 0.000000 16 1 0 2.411808 2.635417 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3721196 1.8496109 1.6002823 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 219.8306124347 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (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) = -231.672173064 A.U. after 11 cycles Convg = 0.7416D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17816 -11.17811 -11.16640 -11.16617 -11.15815 Alpha occ. eigenvalues -- -11.15811 -1.10302 -1.03842 -0.95584 -0.88785 Alpha occ. eigenvalues -- -0.77137 -0.72341 -0.66933 -0.63710 -0.62018 Alpha occ. eigenvalues -- -0.57221 -0.56710 -0.51924 -0.49224 -0.48474 Alpha occ. eigenvalues -- -0.46276 -0.36401 -0.34631 Alpha virt. eigenvalues -- 0.17961 0.19198 0.29035 0.29243 0.31552 Alpha virt. eigenvalues -- 0.32133 0.34264 0.35026 0.36946 0.38406 Alpha virt. eigenvalues -- 0.38799 0.39761 0.40588 0.51682 0.52662 Alpha virt. eigenvalues -- 0.57505 0.60623 0.90210 0.92925 0.93928 Alpha virt. eigenvalues -- 0.96615 0.98873 1.00348 1.06900 1.07463 Alpha virt. eigenvalues -- 1.08325 1.09226 1.10541 1.11894 1.12956 Alpha virt. eigenvalues -- 1.20496 1.24364 1.28019 1.32310 1.34553 Alpha virt. eigenvalues -- 1.37721 1.39343 1.40787 1.43609 1.46451 Alpha virt. eigenvalues -- 1.47133 1.53026 1.59954 1.63424 1.71943 Alpha virt. eigenvalues -- 1.75818 1.78508 2.01981 2.02080 2.20041 Alpha virt. eigenvalues -- 2.74643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246505 0.283631 0.401902 -0.075080 -0.043777 -0.043777 2 C 0.283631 5.455969 -0.032329 0.259059 0.384013 0.384013 3 H 0.401902 -0.032329 0.446400 0.002076 -0.000469 -0.000469 4 C -0.075080 0.259059 0.002076 5.455969 -0.043946 -0.043946 5 H -0.043777 0.384013 -0.000469 -0.043946 0.499330 -0.028435 6 H -0.043777 0.384013 -0.000469 -0.043946 -0.028435 0.499330 7 C 0.003788 -0.075080 -0.000034 0.283631 0.000532 0.000532 8 H 0.000532 -0.043946 -0.000014 0.384013 0.003403 -0.003118 9 H 0.000532 -0.043946 -0.000014 0.384013 -0.003118 0.003403 10 H -0.000034 0.002076 0.000000 -0.032329 -0.000014 -0.000014 11 C 0.538526 -0.080403 -0.040039 -0.021612 0.001147 0.001147 12 H -0.049160 0.002705 -0.001507 0.000239 -0.000051 -0.000051 13 H -0.052795 -0.003129 0.001822 -0.002932 0.000089 0.000089 14 C 0.000436 -0.021612 0.000004 -0.080403 -0.001699 -0.001699 15 H 0.000346 -0.002932 0.000005 -0.003129 -0.001100 -0.001100 16 H -0.000002 0.000239 0.000000 0.002705 0.000008 0.000008 7 8 9 10 11 12 1 C 0.003788 0.000532 0.000532 -0.000034 0.538526 -0.049160 2 C -0.075080 -0.043946 -0.043946 0.002076 -0.080403 0.002705 3 H -0.000034 -0.000014 -0.000014 0.000000 -0.040039 -0.001507 4 C 0.283631 0.384013 0.384013 -0.032329 -0.021612 0.000239 5 H 0.000532 0.003403 -0.003118 -0.000014 0.001147 -0.000051 6 H 0.000532 -0.003118 0.003403 -0.000014 0.001147 -0.000051 7 C 5.246505 -0.043777 -0.043777 0.401902 0.000436 -0.000002 8 H -0.043777 0.499330 -0.028435 -0.000469 -0.001699 0.000008 9 H -0.043777 -0.028435 0.499330 -0.000469 -0.001699 0.000008 10 H 0.401902 -0.000469 -0.000469 0.446400 0.000004 0.000000 11 C 0.000436 -0.001699 -0.001699 0.000004 5.245182 0.394161 12 H -0.000002 0.000008 0.000008 0.000000 0.394161 0.460370 13 H 0.000346 -0.001100 -0.001100 0.000005 0.403045 -0.019098 14 C 0.538526 0.001147 0.001147 -0.040039 -0.000045 0.000000 15 H -0.052795 0.000089 0.000089 0.001822 -0.000012 0.000000 16 H -0.049160 -0.000051 -0.000051 -0.001507 0.000000 0.000000 13 14 15 16 1 C -0.052795 0.000436 0.000346 -0.000002 2 C -0.003129 -0.021612 -0.002932 0.000239 3 H 0.001822 0.000004 0.000005 0.000000 4 C -0.002932 -0.080403 -0.003129 0.002705 5 H 0.000089 -0.001699 -0.001100 0.000008 6 H 0.000089 -0.001699 -0.001100 0.000008 7 C 0.000346 0.538526 -0.052795 -0.049160 8 H -0.001100 0.001147 0.000089 -0.000051 9 H -0.001100 0.001147 0.000089 -0.000051 10 H 0.000005 -0.040039 0.001822 -0.001507 11 C 0.403045 -0.000045 -0.000012 0.000000 12 H -0.019098 0.000000 0.000000 0.000000 13 H 0.459957 -0.000012 0.000000 0.000000 14 C -0.000012 5.245182 0.403045 0.394161 15 H 0.000000 0.403045 0.459957 -0.019098 16 H 0.000000 0.394161 -0.019098 0.460370 Mulliken atomic charges: 1 1 C -0.211571 2 C -0.468328 3 H 0.222665 4 C -0.468328 5 H 0.234089 6 H 0.234089 7 C -0.211571 8 H 0.234089 9 H 0.234089 10 H 0.222665 11 C -0.438137 12 H 0.212380 13 H 0.214815 14 C -0.438137 15 H 0.214815 16 H 0.212380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011094 2 C -0.000151 4 C -0.000151 7 C 0.011094 11 C -0.010943 14 C -0.010943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 766.7224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3451 YY= -37.1609 ZZ= -42.4650 XY= -1.4722 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6452 YY= 1.8294 ZZ= -3.4747 XY= -1.4722 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5466 YYYY= -573.7864 ZZZZ= -56.5635 XXXY= -137.3913 XXXZ= 0.0000 YYYX= -138.5596 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.9742 XXZZ= -79.6659 YYZZ= -129.7039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -60.1028 N-N= 2.198306124347D+02 E-N=-9.777378439940D+02 KE= 2.311727340120D+02 Symmetry A KE= 1.168884410414D+02 Symmetry B KE= 1.142842929706D+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 -0.027846592 -0.041974615 0.008047469 2 6 -0.028690746 -0.011654319 -0.024881707 3 1 0.002810418 0.003291807 0.000179583 4 6 0.028690781 0.011654291 0.024881680 5 1 0.008427418 0.001280684 -0.003884411 6 1 -0.000783382 0.008756212 0.003234964 7 6 0.027846627 0.041974587 -0.008047496 8 1 -0.008427399 -0.001280688 0.003884419 9 1 0.000783378 -0.008756219 -0.003234983 10 1 -0.002810453 -0.003291779 -0.000179557 11 6 0.031515471 0.039942544 -0.001166901 12 1 -0.003213029 -0.003607352 -0.000369238 13 1 -0.007446016 -0.000546297 -0.009059761 14 6 -0.031515637 -0.039942409 0.001167029 15 1 0.007446030 0.000546286 0.009059751 16 1 0.003213134 0.003607267 0.000369157 ------------------------------------------------------------------- Cartesian Forces: Max 0.041974615 RMS 0.017230905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044490984 RMS 0.014549052 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.89048608D-02 EMin= 2.36823958D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.17387429 RMS(Int)= 0.00549692 Iteration 2 RMS(Cart)= 0.00724896 RMS(Int)= 0.00038998 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00038987 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038987 ClnCor: largest displacement from symmetrization is 4.72D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R2 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R3 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R4 2.91018 0.00530 0.00000 0.01164 0.01164 2.92182 R5 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R6 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R7 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R8 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R9 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R10 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R11 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R12 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 R13 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R14 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R15 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 A1 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A2 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A3 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A4 1.91063 0.04005 0.00000 0.11582 0.11572 2.02635 A5 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A6 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A7 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A8 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A9 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A10 1.91063 0.04005 0.00000 0.11582 0.11572 2.02635 A11 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A12 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A13 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A14 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A15 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A16 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A17 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A18 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A19 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A20 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A21 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 A22 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A23 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A24 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00520 0.00000 0.02706 0.02635 -1.02085 D3 1.04720 -0.00520 0.00000 -0.02706 -0.02635 1.02085 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00520 0.00000 0.02706 0.02635 2.12074 D6 -2.09440 -0.00520 0.00000 -0.02706 -0.02635 -2.12074 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04720 0.00288 0.00000 0.01688 0.01700 -1.03020 D13 1.04720 -0.00288 0.00000 -0.01688 -0.01700 1.03020 D14 1.04720 -0.00288 0.00000 -0.01688 -0.01700 1.03020 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 -0.00575 0.00000 -0.03376 -0.03400 -1.08120 D17 -1.04720 0.00288 0.00000 0.01688 0.01700 -1.03020 D18 1.04720 0.00575 0.00000 0.03376 0.03400 1.08120 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.04720 -0.00520 0.00000 -0.02706 -0.02635 1.02085 D23 -2.09440 -0.00520 0.00000 -0.02706 -0.02635 -2.12074 D24 -1.04720 0.00520 0.00000 0.02706 0.02635 -1.02085 D25 2.09440 0.00520 0.00000 0.02706 0.02635 2.12074 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.044491 0.000450 NO RMS Force 0.014549 0.000300 NO Maximum Displacement 0.475170 0.001800 NO RMS Displacement 0.173351 0.001200 NO Predicted change in Energy=-2.512018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428558 -0.669013 -1.906476 2 6 0 1.353147 -0.707946 -0.669397 3 1 0 0.579122 0.154671 -2.576569 4 6 0 1.141504 -1.892899 0.301016 5 1 0 2.370020 -0.737773 -1.027135 6 1 0 1.202016 0.210186 -0.124337 7 6 0 2.066093 -1.931832 1.538095 8 1 0 0.124631 -1.863071 0.658754 9 1 0 1.292635 -2.811031 -0.244043 10 1 0 1.915528 -2.755516 2.208188 11 6 0 -0.523706 -1.542879 -2.220897 12 1 0 -1.100086 -1.402817 -3.113662 13 1 0 -0.742183 -2.390697 -1.613324 14 6 0 3.018357 -1.057966 1.852516 15 1 0 3.236834 -0.210148 1.244944 16 1 0 3.594736 -1.198027 2.745282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544910 0.000000 3 H 1.072450 2.231709 0.000000 4 C 2.622825 1.546159 3.576214 0.000000 5 H 2.132427 1.078377 2.530715 2.146521 0.000000 6 H 2.132427 1.078377 2.530715 2.146521 1.754396 7 C 4.017624 2.622825 4.847168 1.544910 2.845795 8 H 2.845795 2.146521 3.839943 1.078377 3.024945 9 H 2.845795 2.146521 3.839943 1.078377 2.464221 10 H 4.847168 3.576214 5.757522 2.231709 3.839943 11 C 1.330154 2.574265 2.055337 3.042282 3.232169 12 H 2.081471 3.532086 2.352441 4.113992 4.103355 13 H 2.102563 2.848343 3.025324 2.731443 3.572336 14 C 4.581306 3.042282 5.199725 2.574265 2.969049 15 H 4.245988 2.731443 4.669098 2.848343 2.488392 16 H 5.651849 4.113992 6.264648 3.532086 3.992855 6 7 8 9 10 6 H 0.000000 7 C 2.845795 0.000000 8 H 2.464221 2.132427 0.000000 9 H 3.024945 2.132427 1.754396 0.000000 10 H 3.839943 1.072450 2.530715 2.530715 0.000000 11 C 3.232169 4.581306 2.969049 2.969049 5.199725 12 H 4.103354 5.651849 3.992855 3.992855 6.264648 13 H 3.572336 4.245988 2.488392 2.488392 4.669098 14 C 2.969049 1.330154 3.232169 3.232169 2.055337 15 H 2.488392 2.102563 3.572336 3.572336 3.025324 16 H 3.992855 2.081471 4.103354 4.103355 2.352441 11 12 13 14 15 11 C 0.000000 12 H 1.071850 0.000000 13 H 1.065679 1.831670 0.000000 14 C 5.419782 6.460915 5.284873 0.000000 15 H 5.284873 6.263288 5.362562 1.065679 0.000000 16 H 6.460915 7.510694 6.263288 1.071850 1.831670 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 -0.558541 1.929600 0.000000 2 6 0 -0.668315 0.388596 0.000000 3 1 0 -1.488228 2.464233 0.000000 4 6 0 0.668315 -0.388596 0.000000 5 1 0 -1.227650 0.104754 0.877198 6 1 0 -1.227649 0.104754 -0.877198 7 6 0 0.558541 -1.929600 0.000000 8 1 0 1.227649 -0.104754 -0.877198 9 1 0 1.227650 -0.104754 0.877198 10 1 0 1.488228 -2.464233 0.000000 11 6 0 0.558541 2.651705 0.000000 12 1 0 0.499773 3.721943 -0.000001 13 1 0 1.525945 2.204713 0.000000 14 6 0 -0.558541 -2.651705 0.000000 15 1 0 -1.525945 -2.204713 0.000000 16 1 0 -0.499773 -3.721943 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3832479 1.6044588 1.4309517 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 214.6496723984 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (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) = -231.686062414 A.U. after 12 cycles Convg = 0.5605D-08 -V/T = 2.0024 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 -0.008615422 -0.019008966 0.008813530 2 6 -0.008344239 -0.004300841 -0.006279485 3 1 0.004342870 0.003899506 0.001524102 4 6 0.008344252 0.004300830 0.006279475 5 1 0.005552510 0.003377133 -0.000672224 6 1 0.002599507 0.005773807 0.001610272 7 6 0.008615453 0.019008941 -0.008813553 8 1 -0.005552508 -0.003377134 0.000672222 9 1 -0.002599504 -0.005773810 -0.001610272 10 1 -0.004342898 -0.003899483 -0.001524080 11 6 0.016891453 0.016514518 0.004512970 12 1 -0.002171992 -0.002555546 -0.000126734 13 1 -0.002574977 -0.004592481 0.001490814 14 6 -0.016891526 -0.016514459 -0.004512914 15 1 0.002574975 0.004592483 -0.001490812 16 1 0.002172047 0.002555502 0.000126692 ------------------------------------------------------------------- Cartesian Forces: Max 0.019008966 RMS 0.007588890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017839709 RMS 0.005456537 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= -1.39D-02 DEPred=-2.51D-02 R= 5.53D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4465D-01 Trust test= 5.53D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 795427 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01229 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03670 Eigenvalues --- 0.03670 0.05255 0.05334 0.09707 0.09720 Eigenvalues --- 0.13088 0.13088 0.15427 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21477 0.22000 Eigenvalues --- 0.22107 0.26128 0.28512 0.28519 0.36460 Eigenvalues --- 0.36872 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48607 Eigenvalues --- 0.50906 0.53930 RFO step: Lambda=-5.44932385D-03 EMin= 2.36823958D-03 Quartic linear search produced a step of -0.09826. Iteration 1 RMS(Cart)= 0.04144909 RMS(Int)= 0.00022060 Iteration 2 RMS(Cart)= 0.00016989 RMS(Int)= 0.00007105 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007105 ClnCor: largest displacement from symmetrization is 4.49D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91946 -0.01784 -0.00091 -0.05278 -0.05370 2.86576 R2 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R3 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R4 2.92182 -0.00646 -0.00114 -0.01694 -0.01808 2.90373 R5 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R6 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R7 2.91946 -0.01784 -0.00091 -0.05278 -0.05370 2.86576 R8 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R9 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R10 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R11 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R12 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 R13 2.01384 0.00503 0.00080 0.00978 0.01058 2.02443 R14 2.01384 0.00503 0.00080 0.00978 0.01058 2.02443 R15 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 A1 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98456 A2 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A3 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A4 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99676 A5 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A6 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A7 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A8 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A9 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A10 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99676 A11 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A12 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A13 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A14 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A15 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A16 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98456 A17 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A18 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A19 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A20 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A21 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 A22 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A23 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A24 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.02085 0.00031 -0.00259 0.01099 0.00848 -1.01237 D3 1.02085 -0.00031 0.00259 -0.01099 -0.00848 1.01237 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12074 0.00031 -0.00259 0.01099 0.00848 2.12922 D6 -2.12074 -0.00031 0.00259 -0.01099 -0.00848 -2.12922 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.03020 -0.00017 -0.00167 0.00520 0.00345 -1.02675 D13 1.03020 0.00017 0.00167 -0.00520 -0.00345 1.02675 D14 1.03020 0.00017 0.00167 -0.00520 -0.00345 1.02675 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.08120 0.00035 0.00334 -0.01040 -0.00690 -1.08810 D17 -1.03020 -0.00017 -0.00167 0.00520 0.00345 -1.02675 D18 1.08120 -0.00035 -0.00334 0.01040 0.00690 1.08810 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.02085 -0.00031 0.00259 -0.01099 -0.00848 1.01237 D23 -2.12074 -0.00031 0.00259 -0.01099 -0.00848 -2.12922 D24 -1.02085 0.00031 -0.00259 0.01099 0.00848 -1.01237 D25 2.12074 0.00031 -0.00259 0.01099 0.00848 2.12922 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017840 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.101469 0.001800 NO RMS Displacement 0.041450 0.001200 NO Predicted change in Energy=-3.039308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448018 -0.682532 -1.867102 2 6 0 1.362967 -0.706745 -0.657953 3 1 0 0.619582 0.153386 -2.522874 4 6 0 1.131684 -1.894100 0.289573 5 1 0 2.388790 -0.724990 -1.015709 6 1 0 1.221172 0.222655 -0.113211 7 6 0 2.046632 -1.918312 1.498722 8 1 0 0.105861 -1.875855 0.647329 9 1 0 1.273478 -2.823500 -0.255170 10 1 0 1.875068 -2.754231 2.154493 11 6 0 -0.490872 -1.544169 -2.177062 12 1 0 -1.076436 -1.417497 -3.067651 13 1 0 -0.717757 -2.399182 -1.572813 14 6 0 2.985523 -1.056675 1.808682 15 1 0 3.212408 -0.201662 1.204432 16 1 0 3.571087 -1.183347 2.699271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516495 0.000000 3 H 1.076211 2.184119 0.000000 4 C 2.566426 1.536590 3.516291 0.000000 5 H 2.119733 1.086570 2.484589 2.156593 0.000000 6 H 2.119733 1.086570 2.484589 2.156593 1.753814 7 C 3.925747 2.566426 4.743589 1.516495 2.804185 8 H 2.804185 2.156593 3.798936 1.086570 3.049910 9 H 2.804185 2.156593 3.798936 1.086570 2.495212 10 H 4.743589 3.516291 5.648738 2.184119 3.798936 11 C 1.311491 2.538836 2.057763 2.973118 3.211269 12 H 2.074959 3.501785 2.375066 4.046468 4.086297 13 H 2.095835 2.833853 3.034254 2.672830 3.572663 14 C 4.482220 2.973118 5.081761 2.538836 2.905734 15 H 4.160217 2.672830 4.554296 2.833853 2.425128 16 H 5.554830 4.046468 6.145651 3.501785 3.925429 6 7 8 9 10 6 H 0.000000 7 C 2.804185 0.000000 8 H 2.495212 2.119733 0.000000 9 H 3.049910 2.119733 1.753814 0.000000 10 H 3.798936 1.076211 2.484589 2.484589 0.000000 11 C 3.211269 4.482220 2.905734 2.905734 5.081761 12 H 4.086297 5.554830 3.925430 3.925429 6.145651 13 H 3.572663 4.160217 2.425128 2.425128 4.554296 14 C 2.905734 1.311491 3.211269 3.211269 2.057763 15 H 2.425128 2.095835 3.572663 3.572663 3.034254 16 H 3.925430 2.074959 4.086297 4.086297 2.375066 11 12 13 14 15 11 C 0.000000 12 H 1.073350 0.000000 13 H 1.071281 1.823979 0.000000 14 C 5.311226 6.356755 5.191446 0.000000 15 H 5.191446 6.174394 5.290405 1.071281 0.000000 16 H 6.356755 7.410243 6.174394 1.073350 1.823979 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 0.413417 1.918843 0.000000 2 6 0 -0.413417 0.647583 0.000000 3 1 0 -0.176704 2.818836 0.000000 4 6 0 0.413417 -0.647583 0.000000 5 1 0 -1.054757 0.666340 0.876907 6 1 0 -1.054757 0.666340 -0.876907 7 6 0 -0.413417 -1.918843 0.000000 8 1 0 1.054757 -0.666340 -0.876907 9 1 0 1.054757 -0.666340 0.876907 10 1 0 0.176704 -2.818836 0.000000 11 6 0 1.720792 2.022660 0.000000 12 1 0 2.192412 2.986847 0.000000 13 1 0 2.371550 1.171686 0.000000 14 6 0 -1.720792 -2.022660 0.000000 15 1 0 -2.371550 -1.171686 0.000000 16 1 0 -2.192412 -2.986847 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4083209 1.6738882 1.4863280 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 217.2401877844 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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) = -231.688876804 A.U. after 12 cycles Convg = 0.5262D-08 -V/T = 2.0016 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 0.005803056 0.005267474 0.001976787 2 6 -0.003733603 -0.002710819 -0.001983948 3 1 -0.000062359 0.000460658 -0.000564379 4 6 0.003733591 0.002710828 0.001983957 5 1 0.000223516 0.000862878 0.001290572 6 1 0.001530477 -0.000197854 0.000280382 7 6 -0.005803052 -0.005267478 -0.001976791 8 1 -0.000223522 -0.000862879 -0.001290580 9 1 -0.001530470 0.000197854 -0.000280375 10 1 0.000062359 -0.000460657 0.000564380 11 6 -0.003500115 -0.002744587 -0.001646469 12 1 -0.000765156 -0.001175050 0.000243918 13 1 -0.000747009 -0.000927846 0.000007823 14 6 0.003500142 0.002744565 0.001646448 15 1 0.000747000 0.000927854 -0.000007816 16 1 0.000765145 0.001175059 -0.000243909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803056 RMS 0.002254142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007102650 RMS 0.001379483 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.81D-03 DEPred=-3.04D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3404D-01 Trust test= 9.26D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03780 Eigenvalues --- 0.03780 0.05173 0.05226 0.09528 0.09661 Eigenvalues --- 0.12950 0.12950 0.14967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16308 0.22000 0.22016 Eigenvalues --- 0.22796 0.26548 0.28519 0.28556 0.36444 Eigenvalues --- 0.36925 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37304 0.44371 Eigenvalues --- 0.53930 0.61842 RFO step: Lambda=-3.62948743D-04 EMin= 2.36823958D-03 Quartic linear search produced a step of -0.05677. Iteration 1 RMS(Cart)= 0.00646638 RMS(Int)= 0.00003638 Iteration 2 RMS(Cart)= 0.00004715 RMS(Int)= 0.00001667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001667 ClnCor: largest displacement from symmetrization is 7.80D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86576 -0.00044 0.00305 -0.00654 -0.00349 2.86227 R2 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R3 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R4 2.90373 -0.00084 0.00103 -0.00438 -0.00336 2.90038 R5 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R6 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R7 2.86576 -0.00044 0.00305 -0.00654 -0.00349 2.86227 R8 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R9 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R10 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R11 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R12 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 R13 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R14 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R15 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 A1 1.98456 0.00104 0.00210 0.00031 0.00241 1.98697 A2 2.22670 -0.00160 -0.00062 -0.00448 -0.00510 2.22160 A3 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A4 1.99676 0.00062 0.00168 0.00438 0.00602 2.00278 A5 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A6 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A7 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A8 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A9 1.87825 -0.00066 0.00124 -0.01742 -0.01620 1.86205 A10 1.99676 0.00062 0.00168 0.00438 0.00602 2.00278 A11 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A12 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A13 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A14 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A15 1.87825 -0.00066 0.00124 -0.01742 -0.01620 1.86205 A16 1.98456 0.00104 0.00210 0.00031 0.00241 1.98697 A17 2.22670 -0.00160 -0.00062 -0.00448 -0.00510 2.22160 A18 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A19 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A20 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A21 2.03382 -0.00149 0.00140 -0.01144 -0.01003 2.02378 A22 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A23 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A24 2.03382 -0.00149 0.00140 -0.01144 -0.01003 2.02378 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01237 0.00017 -0.00048 0.00641 0.00594 -1.00643 D3 1.01237 -0.00017 0.00048 -0.00641 -0.00594 1.00643 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.12922 0.00017 -0.00048 0.00641 0.00594 2.13517 D6 -2.12922 -0.00017 0.00048 -0.00641 -0.00594 -2.13517 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.02675 0.00065 -0.00020 0.01140 0.01119 -1.01556 D13 1.02675 -0.00065 0.00020 -0.01140 -0.01119 1.01556 D14 1.02675 -0.00065 0.00020 -0.01140 -0.01119 1.01556 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.08810 -0.00129 0.00039 -0.02279 -0.02238 -1.11048 D17 -1.02675 0.00065 -0.00020 0.01140 0.01119 -1.01556 D18 1.08810 0.00129 -0.00039 0.02279 0.02238 1.11048 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.01237 -0.00017 0.00048 -0.00641 -0.00594 1.00643 D23 -2.12922 -0.00017 0.00048 -0.00641 -0.00594 -2.13517 D24 -1.01237 0.00017 -0.00048 0.00641 0.00594 -1.00643 D25 2.12922 0.00017 -0.00048 0.00641 0.00594 2.13517 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.017619 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-1.907487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450497 -0.678713 -1.867905 2 6 0 1.361682 -0.707957 -0.658343 3 1 0 0.623457 0.158573 -2.523307 4 6 0 1.132969 -1.892887 0.289962 5 1 0 2.390822 -0.721334 -1.006863 6 1 0 1.230095 0.220719 -0.109691 7 6 0 2.044153 -1.922132 1.499525 8 1 0 0.103829 -1.879511 0.638483 9 1 0 1.264556 -2.821564 -0.258690 10 1 0 1.871194 -2.759418 2.154927 11 6 0 -0.492091 -1.544812 -2.177964 12 1 0 -1.083031 -1.426821 -3.066394 13 1 0 -0.719508 -2.401012 -1.573157 14 6 0 2.986742 -1.056032 1.809584 15 1 0 3.214159 -0.199833 1.204777 16 1 0 3.577682 -1.174024 2.698013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514646 0.000000 3 H 1.077272 2.184935 0.000000 4 C 2.568342 1.534813 3.518889 0.000000 5 H 2.123221 1.086634 2.489461 2.153251 0.000000 6 H 2.123221 1.086634 2.489461 2.153251 1.743465 7 C 3.927520 2.568342 4.746671 1.514646 2.800728 8 H 2.800728 2.153251 3.797462 1.086634 3.046125 9 H 2.800728 2.153251 3.797462 1.086634 2.497840 10 H 4.746671 3.518889 5.653087 2.184935 3.797462 11 C 1.317094 2.538907 2.065243 2.975338 3.218816 12 H 2.085126 3.506008 2.391760 4.048827 4.099638 13 H 2.102880 2.834549 3.042666 2.676019 3.579966 14 C 4.483172 2.975338 5.082747 2.538907 2.898192 15 H 4.160351 2.676019 4.553987 2.834549 2.416857 16 H 5.556278 4.048827 6.145360 3.506008 3.916590 6 7 8 9 10 6 H 0.000000 7 C 2.800728 0.000000 8 H 2.497840 2.123221 0.000000 9 H 3.046125 2.123221 1.743465 0.000000 10 H 3.797462 1.077272 2.489461 2.489461 0.000000 11 C 3.218816 4.483172 2.898192 2.898192 5.082747 12 H 4.099638 5.556278 3.916590 3.916590 6.145360 13 H 3.579966 4.160351 2.416857 2.416857 4.553987 14 C 2.898192 1.317094 3.218816 3.218816 2.065243 15 H 2.416857 2.102880 3.579966 3.579966 3.042666 16 H 3.916590 2.085126 4.099638 4.099638 2.391760 11 12 13 14 15 11 C 0.000000 12 H 1.073517 0.000000 13 H 1.072654 1.819602 0.000000 14 C 5.314294 6.362051 5.195016 0.000000 15 H 5.195016 6.181766 5.294888 1.072654 0.000000 16 H 6.362051 7.417179 6.181766 1.073517 1.819602 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 0.410994 1.920270 0.000000 2 6 0 -0.410994 0.648072 0.000000 3 1 0 -0.180258 2.820790 0.000000 4 6 0 0.410994 -0.648072 0.000000 5 1 0 -1.059598 0.661100 0.871732 6 1 0 -1.059598 0.661100 -0.871732 7 6 0 -0.410994 -1.920270 0.000000 8 1 0 1.059598 -0.661100 -0.871732 9 1 0 1.059598 -0.661100 0.871732 10 1 0 0.180258 -2.820790 0.000000 11 6 0 1.724169 2.021799 0.000000 12 1 0 2.206127 2.981046 0.000000 13 1 0 2.375217 1.169318 0.000000 14 6 0 -1.724169 -2.021799 0.000000 15 1 0 -2.375217 -1.169318 0.000000 16 1 0 -2.206127 -2.981046 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3685756 1.6731554 1.4847557 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 217.0785299349 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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) = -231.689061280 A.U. after 9 cycles Convg = 0.8766D-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 0.000118789 0.000317932 -0.000180138 2 6 -0.000566971 -0.000583433 -0.000120908 3 1 -0.000431585 -0.000405976 -0.000132092 4 6 0.000566972 0.000583432 0.000120907 5 1 0.000044602 -0.000027077 -0.000044156 6 1 -0.000044674 0.000045377 0.000024845 7 6 -0.000118799 -0.000317925 0.000180145 8 1 -0.000044599 0.000027077 0.000044158 9 1 0.000044672 -0.000045379 -0.000024847 10 1 0.000431591 0.000405971 0.000132088 11 6 0.000656219 0.000552120 0.000269257 12 1 0.000046735 -0.000017116 0.000078437 13 1 0.000101894 0.000098272 0.000028632 14 6 -0.000656223 -0.000552116 -0.000269254 15 1 -0.000101889 -0.000098276 -0.000028636 16 1 -0.000046735 0.000017116 -0.000078437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656223 RMS 0.000291507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001081018 RMS 0.000293411 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-1.91D-04 R= 9.67D-01 SS= 1.41D+00 RLast= 5.75D-02 DXNew= 8.4853D-01 1.7256D-01 Trust test= 9.67D-01 RLast= 5.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03709 Eigenvalues --- 0.03709 0.04936 0.05218 0.09592 0.09725 Eigenvalues --- 0.13007 0.13007 0.14835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16609 0.21987 0.22000 Eigenvalues --- 0.22232 0.26668 0.28519 0.28574 0.36646 Eigenvalues --- 0.36914 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37434 0.43860 Eigenvalues --- 0.53930 0.68573 RFO step: Lambda=-1.90123811D-05 EMin= 2.36823958D-03 Quartic linear search produced a step of -0.03090. Iteration 1 RMS(Cart)= 0.00263452 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 7.44D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86227 -0.00034 0.00011 -0.00129 -0.00118 2.86108 R2 2.03575 -0.00030 -0.00006 -0.00062 -0.00068 2.03507 R3 2.48895 -0.00108 -0.00033 -0.00120 -0.00153 2.48742 R4 2.90038 0.00002 0.00010 -0.00012 -0.00002 2.90036 R5 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R6 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R7 2.86227 -0.00034 0.00011 -0.00129 -0.00118 2.86108 R8 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R9 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R10 2.03575 -0.00030 -0.00006 -0.00062 -0.00068 2.03507 R11 2.48895 -0.00108 -0.00033 -0.00120 -0.00153 2.48742 R12 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 R13 2.02702 -0.00008 -0.00008 -0.00006 -0.00014 2.02688 R14 2.02702 -0.00008 -0.00008 -0.00006 -0.00014 2.02688 R15 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 A1 1.98697 0.00092 -0.00007 0.00482 0.00475 1.99172 A2 2.22160 -0.00077 0.00016 -0.00326 -0.00311 2.21849 A3 2.07461 -0.00015 -0.00008 -0.00156 -0.00164 2.07297 A4 2.00278 0.00013 -0.00019 0.00159 0.00140 2.00418 A5 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A6 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A7 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A8 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A9 1.86205 0.00004 0.00050 -0.00119 -0.00069 1.86135 A10 2.00278 0.00013 -0.00019 0.00159 0.00140 2.00418 A11 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A12 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A13 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A14 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A15 1.86205 0.00004 0.00050 -0.00119 -0.00069 1.86135 A16 1.98697 0.00092 -0.00007 0.00482 0.00475 1.99172 A17 2.22160 -0.00077 0.00016 -0.00326 -0.00311 2.21849 A18 2.07461 -0.00015 -0.00008 -0.00156 -0.00164 2.07297 A19 2.11355 0.00009 -0.00027 0.00118 0.00091 2.11446 A20 2.14585 -0.00016 -0.00004 -0.00069 -0.00074 2.14512 A21 2.02378 0.00007 0.00031 -0.00049 -0.00018 2.02361 A22 2.14585 -0.00016 -0.00004 -0.00069 -0.00074 2.14512 A23 2.11355 0.00009 -0.00027 0.00118 0.00091 2.11446 A24 2.02378 0.00007 0.00031 -0.00049 -0.00018 2.02361 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.00643 0.00000 -0.00018 0.00065 0.00046 -1.00597 D3 1.00643 0.00000 0.00018 -0.00065 -0.00046 1.00597 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.13517 0.00000 -0.00018 0.00065 0.00046 2.13563 D6 -2.13517 0.00000 0.00018 -0.00065 -0.00046 -2.13563 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01556 0.00000 -0.00035 0.00094 0.00060 -1.01496 D13 1.01556 0.00000 0.00035 -0.00094 -0.00060 1.01496 D14 1.01556 0.00000 0.00035 -0.00094 -0.00060 1.01496 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11048 0.00001 0.00069 -0.00188 -0.00119 -1.11167 D17 -1.01556 0.00000 -0.00035 0.00094 0.00060 -1.01496 D18 1.11048 -0.00001 -0.00069 0.00188 0.00119 1.11167 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.00643 0.00000 0.00018 -0.00065 -0.00046 1.00597 D23 -2.13517 0.00000 0.00018 -0.00065 -0.00046 -2.13563 D24 -1.00643 0.00000 -0.00018 0.00065 0.00046 -1.00597 D25 2.13517 0.00000 -0.00018 0.00065 0.00046 2.13563 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.008063 0.001800 NO RMS Displacement 0.002635 0.001200 NO Predicted change in Energy=-9.698076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451882 -0.676856 -1.868064 2 6 0 1.361714 -0.707946 -0.658313 3 1 0 0.622199 0.159001 -2.525384 4 6 0 1.132937 -1.892899 0.289933 5 1 0 2.391185 -0.721280 -1.006168 6 1 0 1.230651 0.220616 -0.109144 7 6 0 2.042769 -1.923988 1.499683 8 1 0 0.103466 -1.879564 0.637787 9 1 0 1.264000 -2.821461 -0.259236 10 1 0 1.872452 -2.759846 2.157004 11 6 0 -0.489668 -1.543561 -2.176144 12 1 0 -1.081928 -1.427873 -3.063861 13 1 0 -0.715241 -2.399019 -1.569730 14 6 0 2.984319 -1.057284 1.807764 15 1 0 3.209892 -0.201826 1.201349 16 1 0 3.576579 -1.172971 2.695480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514020 0.000000 3 H 1.076911 2.187335 0.000000 4 C 2.568958 1.534804 3.520959 0.000000 5 H 2.122672 1.086734 2.492434 2.153080 0.000000 6 H 2.122672 1.086734 2.492434 2.153080 1.743175 7 C 3.927847 2.568958 4.749530 1.514020 2.801283 8 H 2.801283 2.153080 3.798748 1.086734 3.045960 9 H 2.801283 2.153080 3.798748 1.086734 2.497841 10 H 4.749530 3.520959 5.657522 2.187335 3.798748 11 C 1.316285 2.535681 2.063234 2.972612 3.216257 12 H 2.084833 3.503761 2.390016 4.045962 4.098279 13 H 2.101672 2.829161 3.040640 2.670255 3.575234 14 C 4.479919 2.972612 5.082827 2.535681 2.895327 15 H 4.153742 2.670255 4.551362 2.829161 2.411067 16 H 5.552999 4.045962 6.144912 3.503761 3.912976 6 7 8 9 10 6 H 0.000000 7 C 2.801283 0.000000 8 H 2.497841 2.122672 0.000000 9 H 3.045960 2.122672 1.743175 0.000000 10 H 3.798748 1.076911 2.492434 2.492434 0.000000 11 C 3.216257 4.479919 2.895327 2.895327 5.082827 12 H 4.098279 5.552999 3.912976 3.912976 6.144912 13 H 3.575234 4.153742 2.411067 2.411067 4.551362 14 C 2.895327 1.316285 3.216257 3.216257 2.063234 15 H 2.411067 2.101672 3.575234 3.575234 3.040640 16 H 3.912976 2.084833 4.098279 4.098279 2.390016 11 12 13 14 15 11 C 0.000000 12 H 1.073404 0.000000 13 H 1.072581 1.819344 0.000000 14 C 5.308161 6.356448 5.185987 0.000000 15 H 5.185987 6.173729 5.283295 1.072581 0.000000 16 H 6.356448 7.411928 6.173729 1.073404 1.819344 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 -0.410458 1.920552 0.000000 2 6 0 0.410458 0.648406 0.000000 3 1 0 0.176834 2.823229 0.000000 4 6 0 -0.410458 -0.648406 0.000000 5 1 0 1.059425 0.661379 -0.871588 6 1 0 1.059425 0.661379 0.871588 7 6 0 0.410458 -1.920552 0.000000 8 1 0 -1.059425 -0.661379 0.871588 9 1 0 -1.059425 -0.661379 -0.871588 10 1 0 -0.176834 -2.823229 0.000000 11 6 0 -1.723079 2.018699 0.000000 12 1 0 -2.208283 2.976181 0.000000 13 1 0 -2.371296 1.164155 0.000000 14 6 0 1.723079 -2.018699 0.000000 15 1 0 2.371296 -1.164155 0.000000 16 1 0 2.208283 -2.976181 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654935 1.6757376 1.4867271 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 217.1760293103 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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) = -231.689070254 A.U. after 13 cycles Convg = 0.6217D-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 0.000163158 0.000179376 0.000022723 2 6 0.000182560 0.000118475 0.000111792 3 1 -0.000011840 -0.000069914 0.000058100 4 6 -0.000182564 -0.000118472 -0.000111789 5 1 0.000021227 -0.000035288 -0.000016245 6 1 -0.000034107 0.000009623 0.000026528 7 6 -0.000163148 -0.000179384 -0.000022731 8 1 -0.000021228 0.000035287 0.000016243 9 1 0.000034109 -0.000009624 -0.000026527 10 1 0.000011835 0.000069918 -0.000058096 11 6 -0.000214866 -0.000238350 -0.000027717 12 1 0.000007624 0.000015220 -0.000006115 13 1 0.000016429 0.000033809 -0.000014240 14 6 0.000214870 0.000238348 0.000027715 15 1 -0.000016433 -0.000033807 0.000014243 16 1 -0.000007626 -0.000015218 0.000006116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238350 RMS 0.000099412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272399 RMS 0.000065401 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= -8.97D-06 DEPred=-9.70D-06 R= 9.25D-01 SS= 1.41D+00 RLast= 9.62D-03 DXNew= 8.4853D-01 2.8872D-02 Trust test= 9.25D-01 RLast= 9.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03700 Eigenvalues --- 0.03700 0.05205 0.05216 0.09605 0.09717 Eigenvalues --- 0.13016 0.13016 0.14901 0.15814 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.21987 0.22000 Eigenvalues --- 0.23403 0.26586 0.28519 0.28655 0.36313 Eigenvalues --- 0.36909 0.37089 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.42219 Eigenvalues --- 0.53930 0.72880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.34668509D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93032 0.06968 Iteration 1 RMS(Cart)= 0.00036859 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.21D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86108 0.00000 0.00008 0.00001 0.00009 2.86118 R2 2.03507 -0.00009 0.00005 -0.00031 -0.00027 2.03480 R3 2.48742 0.00027 0.00011 0.00027 0.00038 2.48779 R4 2.90036 -0.00007 0.00000 -0.00014 -0.00014 2.90022 R5 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R6 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R7 2.86108 0.00000 0.00008 0.00001 0.00009 2.86118 R8 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R9 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R10 2.03507 -0.00009 0.00005 -0.00031 -0.00027 2.03480 R11 2.48742 0.00027 0.00011 0.00027 0.00038 2.48779 R12 2.02844 0.00000 0.00001 -0.00002 0.00000 2.02844 R13 2.02688 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R14 2.02688 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R15 2.02844 0.00000 0.00001 -0.00002 0.00000 2.02844 A1 1.99172 0.00001 -0.00033 0.00042 0.00009 1.99181 A2 2.21849 -0.00002 0.00022 -0.00017 0.00004 2.21854 A3 2.07297 0.00001 0.00011 -0.00025 -0.00013 2.07283 A4 2.00418 -0.00020 -0.00010 -0.00057 -0.00067 2.00351 A5 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A6 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A7 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A8 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A9 1.86135 0.00000 0.00005 0.00046 0.00051 1.86187 A10 2.00418 -0.00020 -0.00010 -0.00057 -0.00067 2.00351 A11 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A12 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A13 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A14 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A15 1.86135 0.00000 0.00005 0.00046 0.00051 1.86187 A16 1.99172 0.00001 -0.00033 0.00042 0.00009 1.99181 A17 2.21849 -0.00002 0.00022 -0.00017 0.00004 2.21854 A18 2.07297 0.00001 0.00011 -0.00025 -0.00013 2.07283 A19 2.11446 -0.00002 -0.00006 -0.00009 -0.00015 2.11431 A20 2.14512 0.00000 0.00005 -0.00004 0.00001 2.14513 A21 2.02361 0.00002 0.00001 0.00013 0.00014 2.02375 A22 2.14512 0.00000 0.00005 -0.00004 0.00001 2.14513 A23 2.11446 -0.00002 -0.00006 -0.00009 -0.00015 2.11431 A24 2.02361 0.00002 0.00001 0.00013 0.00014 2.02375 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00597 -0.00003 -0.00003 -0.00032 -0.00035 -1.00631 D3 1.00597 0.00003 0.00003 0.00032 0.00035 1.00631 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.13563 -0.00003 -0.00003 -0.00032 -0.00035 2.13528 D6 -2.13563 0.00003 0.00003 0.00032 0.00035 -2.13528 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.01496 -0.00002 -0.00004 -0.00028 -0.00033 -1.01529 D13 1.01496 0.00002 0.00004 0.00028 0.00033 1.01529 D14 1.01496 0.00002 0.00004 0.00028 0.00033 1.01529 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.11167 0.00004 0.00008 0.00057 0.00065 -1.11102 D17 -1.01496 -0.00002 -0.00004 -0.00028 -0.00033 -1.01529 D18 1.11167 -0.00004 -0.00008 -0.00057 -0.00065 1.11102 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.00597 0.00003 0.00003 0.00032 0.00035 1.00631 D23 -2.13563 0.00003 0.00003 0.00032 0.00035 -2.13528 D24 -1.00597 -0.00003 -0.00003 -0.00032 -0.00035 -1.00631 D25 2.13563 -0.00003 -0.00003 -0.00032 -0.00035 2.13528 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.726556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.3163 -DE/DX = 0.0003 ! ! R4 R(2,4) 1.5348 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.514 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0769 -DE/DX = -0.0001 ! ! R11 R(7,14) 1.3163 -DE/DX = 0.0003 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0726 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1174 -DE/DX = 0.0 ! ! A2 A(2,1,11) 127.1103 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.7723 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.831 -DE/DX = -0.0002 ! ! A5 A(1,2,5) 108.2861 -DE/DX = 0.0001 ! ! A6 A(1,2,6) 108.2861 -DE/DX = 0.0001 ! ! A7 A(4,2,5) 109.2381 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.2381 -DE/DX = 0.0 ! ! A9 A(5,2,6) 106.6477 -DE/DX = 0.0 ! ! A10 A(2,4,7) 114.831 -DE/DX = -0.0002 ! ! A11 A(2,4,8) 109.2381 -DE/DX = 0.0 ! ! A12 A(2,4,9) 109.2381 -DE/DX = 0.0 ! ! A13 A(7,4,8) 108.2861 -DE/DX = 0.0001 ! ! A14 A(7,4,9) 108.2861 -DE/DX = 0.0001 ! ! A15 A(8,4,9) 106.6477 -DE/DX = 0.0 ! ! A16 A(4,7,10) 114.1174 -DE/DX = 0.0 ! ! A17 A(4,7,14) 127.1103 -DE/DX = 0.0 ! ! A18 A(10,7,14) 118.7723 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.1498 -DE/DX = 0.0 ! ! A20 A(1,11,13) 122.9061 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9441 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.9061 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1498 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9441 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -57.6376 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 57.6376 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 122.3624 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -122.3624 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.0 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.0 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -180.0 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) -180.0 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -58.153 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) 58.153 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) 58.153 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) -180.0 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -63.694 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -58.153 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) 63.694 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) -180.0 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) 180.0 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 0.0 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 57.6376 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -122.3624 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) -57.6376 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) 122.3624 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) -180.0 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451882 -0.676856 -1.868064 2 6 0 1.361714 -0.707946 -0.658313 3 1 0 0.622199 0.159001 -2.525384 4 6 0 1.132937 -1.892899 0.289933 5 1 0 2.391185 -0.721280 -1.006168 6 1 0 1.230651 0.220616 -0.109144 7 6 0 2.042769 -1.923988 1.499683 8 1 0 0.103466 -1.879564 0.637787 9 1 0 1.264000 -2.821461 -0.259236 10 1 0 1.872452 -2.759846 2.157004 11 6 0 -0.489668 -1.543561 -2.176144 12 1 0 -1.081928 -1.427873 -3.063861 13 1 0 -0.715241 -2.399019 -1.569730 14 6 0 2.984319 -1.057284 1.807764 15 1 0 3.209892 -0.201826 1.201349 16 1 0 3.576579 -1.172971 2.695480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514020 0.000000 3 H 1.076911 2.187335 0.000000 4 C 2.568958 1.534804 3.520959 0.000000 5 H 2.122672 1.086734 2.492434 2.153080 0.000000 6 H 2.122672 1.086734 2.492434 2.153080 1.743175 7 C 3.927847 2.568958 4.749530 1.514020 2.801283 8 H 2.801283 2.153080 3.798748 1.086734 3.045960 9 H 2.801283 2.153080 3.798748 1.086734 2.497841 10 H 4.749530 3.520959 5.657522 2.187335 3.798748 11 C 1.316285 2.535681 2.063234 2.972612 3.216257 12 H 2.084833 3.503761 2.390016 4.045962 4.098279 13 H 2.101672 2.829161 3.040640 2.670255 3.575234 14 C 4.479919 2.972612 5.082827 2.535681 2.895327 15 H 4.153742 2.670255 4.551362 2.829161 2.411067 16 H 5.552999 4.045962 6.144912 3.503761 3.912976 6 7 8 9 10 6 H 0.000000 7 C 2.801283 0.000000 8 H 2.497841 2.122672 0.000000 9 H 3.045960 2.122672 1.743175 0.000000 10 H 3.798748 1.076911 2.492434 2.492434 0.000000 11 C 3.216257 4.479919 2.895327 2.895327 5.082827 12 H 4.098279 5.552999 3.912976 3.912976 6.144912 13 H 3.575234 4.153742 2.411067 2.411067 4.551362 14 C 2.895327 1.316285 3.216257 3.216257 2.063234 15 H 2.411067 2.101672 3.575234 3.575234 3.040640 16 H 3.912976 2.084833 4.098279 4.098279 2.390016 11 12 13 14 15 11 C 0.000000 12 H 1.073404 0.000000 13 H 1.072581 1.819344 0.000000 14 C 5.308161 6.356448 5.185987 0.000000 15 H 5.185987 6.173729 5.283295 1.072581 0.000000 16 H 6.356448 7.411928 6.173729 1.073404 1.819344 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 -0.410458 1.920552 0.000000 2 6 0 0.410458 0.648406 0.000000 3 1 0 0.176834 2.823229 0.000000 4 6 0 -0.410458 -0.648406 0.000000 5 1 0 1.059425 0.661379 -0.871588 6 1 0 1.059425 0.661379 0.871588 7 6 0 0.410458 -1.920552 0.000000 8 1 0 -1.059425 -0.661379 0.871588 9 1 0 -1.059425 -0.661379 -0.871588 10 1 0 -0.176834 -2.823229 0.000000 11 6 0 -1.723079 2.018699 0.000000 12 1 0 -2.208283 2.976181 0.000000 13 1 0 -2.371296 1.164155 0.000000 14 6 0 1.723079 -2.018699 0.000000 15 1 0 2.371296 -1.164155 0.000000 16 1 0 2.208283 -2.976181 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654935 1.6757376 1.4867271 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15611 Alpha occ. eigenvalues -- -11.15609 -1.10123 -1.05060 -0.97109 -0.88855 Alpha occ. eigenvalues -- -0.76699 -0.72462 -0.66167 -0.62853 -0.62769 Alpha occ. eigenvalues -- -0.57912 -0.57496 -0.51283 -0.49859 -0.48694 Alpha occ. eigenvalues -- -0.45710 -0.36703 -0.35817 Alpha virt. eigenvalues -- 0.19338 0.19662 0.27676 0.28658 0.30991 Alpha virt. eigenvalues -- 0.32066 0.33539 0.34755 0.36331 0.38516 Alpha virt. eigenvalues -- 0.38787 0.40726 0.40768 0.52222 0.52835 Alpha virt. eigenvalues -- 0.58776 0.63471 0.89146 0.89307 0.92642 Alpha virt. eigenvalues -- 0.95005 0.98930 0.99532 1.06346 1.08502 Alpha virt. eigenvalues -- 1.08910 1.09259 1.11359 1.12407 1.12945 Alpha virt. eigenvalues -- 1.19943 1.26721 1.27496 1.32668 1.34243 Alpha virt. eigenvalues -- 1.35920 1.39647 1.39902 1.43171 1.46092 Alpha virt. eigenvalues -- 1.48563 1.51020 1.51784 1.63350 1.65227 Alpha virt. eigenvalues -- 1.73440 1.75676 2.00398 2.02926 2.21532 Alpha virt. eigenvalues -- 2.71079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232618 0.277238 0.404357 -0.068809 -0.048106 -0.048106 2 C 0.277238 5.432878 -0.042508 0.253865 0.384232 0.384232 3 H 0.404357 -0.042508 0.462469 0.002373 -0.000714 -0.000714 4 C -0.068809 0.253865 0.002373 5.432878 -0.043993 -0.043993 5 H -0.048106 0.384232 -0.000714 -0.043993 0.508727 -0.029593 6 H -0.048106 0.384232 -0.000714 -0.043993 -0.029593 0.508727 7 C 0.003212 -0.068809 -0.000038 0.277238 -0.000251 -0.000251 8 H -0.000251 -0.043993 -0.000004 0.384232 0.003390 -0.002970 9 H -0.000251 -0.043993 -0.000004 0.384232 -0.002970 0.003390 10 H -0.000038 0.002373 0.000000 -0.042508 -0.000004 -0.000004 11 C 0.547277 -0.070172 -0.044723 -0.005736 0.000963 0.000963 12 H -0.051212 0.002533 -0.002739 0.000056 -0.000051 -0.000051 13 H -0.051230 -0.002798 0.002248 0.000775 0.000052 0.000052 14 C 0.000025 -0.005736 0.000003 -0.070172 0.000901 0.000901 15 H 0.000024 0.000775 0.000004 -0.002798 0.000417 0.000417 16 H 0.000000 0.000056 0.000000 0.002533 -0.000017 -0.000017 7 8 9 10 11 12 1 C 0.003212 -0.000251 -0.000251 -0.000038 0.547277 -0.051212 2 C -0.068809 -0.043993 -0.043993 0.002373 -0.070172 0.002533 3 H -0.000038 -0.000004 -0.000004 0.000000 -0.044723 -0.002739 4 C 0.277238 0.384232 0.384232 -0.042508 -0.005736 0.000056 5 H -0.000251 0.003390 -0.002970 -0.000004 0.000963 -0.000051 6 H -0.000251 -0.002970 0.003390 -0.000004 0.000963 -0.000051 7 C 5.232618 -0.048106 -0.048106 0.404357 0.000025 0.000000 8 H -0.048106 0.508727 -0.029593 -0.000714 0.000901 -0.000017 9 H -0.048106 -0.029593 0.508727 -0.000714 0.000901 -0.000017 10 H 0.404357 -0.000714 -0.000714 0.462469 0.000003 0.000000 11 C 0.000025 0.000901 0.000901 0.000003 5.208879 0.397396 12 H 0.000000 -0.000017 -0.000017 0.000000 0.397396 0.465046 13 H 0.000024 0.000417 0.000417 0.000004 0.399116 -0.022289 14 C 0.547277 0.000963 0.000963 -0.044723 -0.000006 0.000000 15 H -0.051230 0.000052 0.000052 0.002248 -0.000001 0.000000 16 H -0.051212 -0.000051 -0.000051 -0.002739 0.000000 0.000000 13 14 15 16 1 C -0.051230 0.000025 0.000024 0.000000 2 C -0.002798 -0.005736 0.000775 0.000056 3 H 0.002248 0.000003 0.000004 0.000000 4 C 0.000775 -0.070172 -0.002798 0.002533 5 H 0.000052 0.000901 0.000417 -0.000017 6 H 0.000052 0.000901 0.000417 -0.000017 7 C 0.000024 0.547277 -0.051230 -0.051212 8 H 0.000417 0.000963 0.000052 -0.000051 9 H 0.000417 0.000963 0.000052 -0.000051 10 H 0.000004 -0.044723 0.002248 -0.002739 11 C 0.399116 -0.000006 -0.000001 0.000000 12 H -0.022289 0.000000 0.000000 0.000000 13 H 0.465878 -0.000001 0.000000 0.000000 14 C -0.000001 5.208879 0.399116 0.397396 15 H 0.000000 0.399116 0.465878 -0.022289 16 H 0.000000 0.397396 -0.022289 0.465046 Mulliken atomic charges: 1 1 C -0.196750 2 C -0.460173 3 H 0.219992 4 C -0.460173 5 H 0.227018 6 H 0.227018 7 C -0.196750 8 H 0.227018 9 H 0.227018 10 H 0.219992 11 C -0.435784 12 H 0.211345 13 H 0.207335 14 C -0.435784 15 H 0.207335 16 H 0.211345 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023242 2 C -0.006138 4 C -0.006138 7 C 0.023242 11 C -0.017104 14 C -0.017104 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.3269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8796 YY= -37.3671 ZZ= -42.4122 XY= 1.2244 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0067 YY= 1.5192 ZZ= -3.5259 XY= 1.2244 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.0365 YYYY= -667.5906 ZZZZ= -56.6980 XXXY= 147.3934 XXXZ= 0.0000 YYYX= 147.6302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5567 XXZZ= -75.1475 YYZZ= -147.2355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 64.0399 N-N= 2.171760293103D+02 E-N=-9.724985257239D+02 KE= 2.312762818415D+02 Symmetry A KE= 1.169605836210D+02 Symmetry B KE= 1.143156982205D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.4518816544,-0.67685 63869,-1.8680636105|C,1.3617139681,-0.7079459382,-0.6583130525|H,0.622 1991002,0.1590012403,-2.5253842477|C,1.1329366866,-1.8928986379,0.2899 326995|H,2.3911851554,-0.7212802853,-1.0061675923|H,1.2306508849,0.220 6160706,-0.1091440662|C,2.0427690623,-1.9239882396,1.4996832095|H,0.10 34655188,-1.8795642544,0.6377872962|H,1.2639997023,-2.8214606444,-0.25 92363066|H,1.8724516616,-2.7598459034,2.1570038119|C,-0.4896684137,-1. 5435607794,-2.1761441712|H,-1.0819277912,-1.4278734348,-3.0638610011|H ,-0.7152412773,-2.3990191423,-1.5697297609|C,2.9843192572,-1.057283950 1,1.8077636722|H,3.2098921853,-0.2018256395,1.201349212|H,3.5765787461 ,-1.1729713851,2.695480416||Version=IA32W-G09RevB.01|State=1-A|HF=-231 .6890703|RMSD=6.217e-009|RMSF=9.941e-005|Dipole=0.,0.,0.|Quadrupole=-0 .6933667,0.8093253,-0.1159585,1.6578469,0.753651,-1.4574991|PG=C02 [X( C6H10)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:48:11 2014.