Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=C:\Users\JO1213\Documents\computational\anti_1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 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 -2.4976 -1.18518 -0.58571 H -1.63978 -1.63925 -1.0361 H -3.42112 -1.72285 -0.53158 C -2.41441 0.07091 -0.08383 H -3.27223 0.52499 0.36656 C -1.08524 0.84476 -0.16174 H -0.26829 0.15444 -0.13093 H -1.0488 1.39994 -1.07571 C -0.98432 1.81311 1.03146 H -1.02076 1.25794 1.94543 H -1.80127 2.50343 1.00065 C 0.34485 2.58696 0.95355 H 0.78874 2.79341 0.00211 C 0.9523 3.00647 2.09003 H 0.5084 2.80002 3.04146 H 1.87581 3.54414 2.0359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 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(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0002 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 -2.497603 -1.185178 -0.585709 2 1 0 -1.639777 -1.639250 -1.036102 3 1 0 -3.421115 -1.722852 -0.531576 4 6 0 -2.414407 0.070912 -0.083829 5 1 0 -3.272233 0.524986 0.366561 6 6 0 -1.085238 0.844761 -0.161737 7 1 0 -0.268285 0.154443 -0.130929 8 1 0 -1.048795 1.399937 -1.075712 9 6 0 -0.984322 1.813112 1.031457 10 1 0 -1.020765 1.257936 1.945433 11 1 0 -1.801275 2.503430 1.000649 12 6 0 0.344847 2.586961 0.953550 13 1 0 0.788745 2.793410 0.002112 14 6 0 0.952299 3.006471 2.090026 15 1 0 0.508400 2.800024 3.041464 16 1 0 1.875814 3.544142 2.035896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 3.815302 4.203143 4.558767 2.732978 2.845902 11 H 4.075197 4.619117 4.778395 2.732978 2.545589 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170434 6.954570 4.967682 5.193724 15 H 6.170434 6.399090 6.975967 5.075264 5.159853 16 H 6.954570 6.975966 7.898772 5.912914 6.197126 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203143 4.619117 2.691159 2.432625 16 H 4.569910 4.558766 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959268 2.105120 2.425200 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 -0.005885 3.026184 -0.382708 2 1 0 0.958237 3.052683 -0.846029 3 1 0 -0.623651 3.899835 -0.382710 4 6 0 -0.444560 1.886107 0.204111 5 1 0 -1.408681 1.859609 0.667434 6 6 0 0.444560 0.628702 0.204111 7 1 0 1.062325 0.628702 -0.669540 8 1 0 1.062324 0.628702 1.077762 9 6 0 -0.444560 -0.628702 0.204111 10 1 0 -1.062325 -0.628702 -0.669540 11 1 0 -1.062324 -0.628702 1.077762 12 6 0 0.444560 -1.886107 0.204111 13 1 0 1.408681 -1.859609 0.667434 14 6 0 0.005885 -3.026184 -0.382708 15 1 0 -0.958237 -3.052683 -0.846029 16 1 0 0.623651 -3.899835 -0.382710 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999495 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228527476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.680423473 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.400240 0.393695 0.540279 -0.038747 -0.085221 2 H 0.400240 0.462601 -0.018942 -0.054058 0.001977 -0.001515 3 H 0.393695 -0.018942 0.465166 -0.051098 -0.001298 0.002660 4 C 0.540279 -0.054058 -0.051098 5.279350 0.398170 0.277474 5 H -0.038747 0.001977 -0.001298 0.398170 0.446715 -0.032732 6 C -0.085221 -0.001515 0.002660 0.277474 -0.032732 5.451894 7 H -0.000123 0.001594 0.000062 -0.044267 0.001708 0.390349 8 H -0.001315 0.000265 -0.000060 -0.046700 0.001077 0.385055 9 C 0.002988 0.000022 -0.000073 -0.079922 -0.002079 0.235495 10 H 0.000156 0.000007 -0.000003 0.000213 0.000480 -0.043420 11 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C -0.000123 -0.001315 0.002988 0.000156 0.000064 -0.000070 2 H 0.001594 0.000265 0.000022 0.000007 0.000001 0.000000 3 H 0.000062 -0.000060 -0.000073 -0.000003 0.000001 0.000000 4 C -0.044267 -0.046700 -0.079922 0.000213 -0.000954 0.004623 5 H 0.001708 0.001077 -0.002079 0.000480 0.001798 0.000011 6 C 0.390349 0.385055 0.235495 -0.043420 -0.047788 -0.079922 7 H 0.482023 -0.022764 -0.043420 -0.001327 0.003161 0.000213 8 H -0.022764 0.500974 -0.047788 0.003161 -0.001736 -0.000954 9 C -0.043420 -0.047788 5.451894 0.390349 0.385055 0.277474 10 H -0.001327 0.003161 0.390349 0.482023 -0.022764 -0.044267 11 H 0.003161 -0.001736 0.385055 -0.022764 0.500974 -0.046700 12 C 0.000213 -0.000954 0.277474 -0.044267 -0.046700 5.279350 13 H 0.000480 0.001798 -0.032732 0.001708 0.001077 0.398170 14 C 0.000156 0.000064 -0.085221 -0.000123 -0.001315 0.540279 15 H 0.000007 0.000001 -0.001515 0.001594 0.000265 -0.054058 16 H -0.000003 0.000001 0.002660 0.000062 -0.000060 -0.051098 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 0.000022 -0.000073 7 H 0.000480 0.000156 0.000007 -0.000003 8 H 0.001798 0.000064 0.000001 0.000001 9 C -0.032732 -0.085221 -0.001515 0.002660 10 H 0.001708 -0.000123 0.001594 0.000062 11 H 0.001077 -0.001315 0.000265 -0.000060 12 C 0.398170 0.540279 -0.054058 -0.051098 13 H 0.446715 -0.038747 0.001977 -0.001298 14 C -0.038747 5.213507 0.400240 0.393695 15 H 0.001977 0.400240 0.462601 -0.018942 16 H -0.001298 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.453186 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1187 YY= -39.5961 ZZ= -40.8261 XY= -0.6773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0616 YY= -0.4158 ZZ= -1.6458 XY= -0.6773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0820 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.2509 XYZ= -5.7013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.8282 YYYY= -1078.6486 ZZZZ= -82.5186 XXXY= 19.7037 XXXZ= 0.0000 YYYX= -2.2150 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.4085 XXZZ= -28.8837 YYZZ= -217.7134 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.4255 N-N= 2.110228527476D+02 E-N=-9.601092204445D+02 KE= 2.311245367281D+02 Symmetry A KE= 1.168878141094D+02 Symmetry B KE= 1.142367226188D+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 -0.004597532 0.049204425 0.022835123 2 1 -0.000714044 -0.005035266 -0.001276720 3 1 0.000351679 -0.005151111 -0.002690382 4 6 0.018912256 -0.050236411 -0.028931665 5 1 -0.000488819 0.004915707 0.001026681 6 6 -0.032067878 -0.001633464 0.018827630 7 1 0.006789401 -0.005833225 -0.001997390 8 1 0.001299519 0.005864792 -0.009526675 9 6 0.029405669 0.005881668 -0.022050154 10 1 -0.001330124 -0.002878385 0.008605680 11 1 -0.009117700 0.006611025 0.000063004 12 6 0.006650577 0.009444671 0.059874700 13 1 -0.002340702 -0.000400516 -0.004451730 14 6 -0.017540539 -0.013877728 -0.049632587 15 1 0.003018888 0.001357324 0.004066665 16 1 0.001769348 0.001766495 0.005257821 ------------------------------------------------------------------- Cartesian Forces: Max 0.059874700 RMS 0.018669678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042847564 RMS 0.009129281 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=-1.52241101D-02 EMin= 2.36824114D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859839 RMS(Int)= 0.00198806 Iteration 2 RMS(Cart)= 0.00257178 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 4.27D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A8 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A12 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D2 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D3 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D4 3.14159 0.00038 0.00000 0.00980 0.00982 -3.13177 D5 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D6 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D7 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D8 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D9 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D10 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D11 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 3.14159 -0.00047 0.00000 -0.00706 -0.00701 3.13459 D14 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D15 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D16 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D17 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D18 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D19 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D23 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D24 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D25 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D26 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D27 3.14159 0.00038 0.00000 0.00980 0.00982 -3.13177 D28 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D29 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.168377 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509564 -1.191662 -0.575638 2 1 0 -1.663129 -1.711290 -0.981327 3 1 0 -3.446889 -1.712721 -0.542359 4 6 0 -2.396417 0.040256 -0.131802 5 1 0 -3.257674 0.534382 0.277460 6 6 0 -1.097661 0.837614 -0.162706 7 1 0 -0.266890 0.144570 -0.139599 8 1 0 -1.049865 1.400422 -1.089474 9 6 0 -0.972774 1.821655 1.031368 10 1 0 -1.019505 1.263571 1.957318 11 1 0 -1.807589 2.514728 1.005474 12 6 0 0.330385 2.611988 1.005793 13 1 0 0.730971 2.852974 0.038903 14 6 0 0.968481 3.006221 2.085064 15 1 0 0.594767 2.771505 3.062969 16 1 0 1.879641 3.569032 2.020114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 1.314311 2.080220 2.084460 0.000000 5 H 2.065592 3.028227 2.399454 1.073974 0.000000 6 C 2.506381 2.736203 3.488154 1.524304 2.225163 7 H 2.646741 2.470264 3.704611 2.132095 3.044779 8 H 3.018881 3.173411 3.966953 2.140185 2.737326 9 C 3.744899 4.124224 4.592349 2.559903 2.728775 10 H 3.829401 4.230801 4.582455 2.785104 2.891892 11 H 4.090233 4.671988 4.791077 2.786239 2.560180 12 C 5.003397 5.158824 5.947073 3.917062 4.209641 13 H 5.218985 5.254054 6.215943 4.209641 4.619747 14 C 6.066165 6.211524 6.976192 5.003397 5.218985 15 H 6.211524 6.445919 7.031476 5.158824 5.254054 16 H 6.976192 7.031476 7.926860 5.947073 6.215943 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.552335 2.163804 2.163643 0.000000 10 H 2.163804 2.493121 3.050015 1.082139 0.000000 11 H 2.163643 3.050015 2.490909 1.085328 1.758544 12 C 2.559903 2.785104 2.786239 1.524304 2.132095 13 H 2.728775 2.891892 2.560180 2.225163 3.044779 14 C 3.744899 3.829401 4.090233 2.506381 2.646741 15 H 4.124224 4.230801 4.671988 2.736203 2.470264 16 H 4.592349 4.582455 4.791077 3.488154 3.704611 11 12 13 14 15 11 H 0.000000 12 C 2.140185 0.000000 13 H 2.737326 1.073974 0.000000 14 C 3.018881 1.314311 2.065592 0.000000 15 H 3.173411 2.080220 3.028227 1.072870 0.000000 16 H 3.966953 2.084460 2.399454 1.072934 1.836980 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 -0.071539 3.032239 -0.385759 2 1 0 0.858818 3.106429 -0.914893 3 1 0 -0.700426 3.901048 -0.356472 4 6 0 -0.426631 1.911499 0.201834 5 1 0 -1.367400 1.861648 0.717479 6 6 0 0.426631 0.648399 0.206763 7 1 0 1.059697 0.656471 -0.670841 8 1 0 1.060560 0.652970 1.087700 9 6 0 -0.426631 -0.648399 0.206763 10 1 0 -1.059697 -0.656471 -0.670841 11 1 0 -1.060560 -0.652970 1.087700 12 6 0 0.426631 -1.911499 0.201834 13 1 0 1.367400 -1.861648 0.717479 14 6 0 0.071539 -3.032239 -0.385759 15 1 0 -0.858818 -3.106429 -0.914893 16 1 0 0.700426 -3.901048 -0.356472 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799269 1.2947870 1.2732419 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483146065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007223 Ang= -0.83 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000304070 0.000675457 0.001554482 2 1 -0.000641967 -0.003101880 -0.000817995 3 1 0.000829089 -0.001615958 -0.001214248 4 6 0.005257856 0.003762888 0.001065196 5 1 -0.000977213 0.002826569 -0.000180904 6 6 -0.005242656 -0.000730728 0.004761658 7 1 0.002409373 0.000662559 -0.001975566 8 1 0.000857777 0.000876173 -0.000577390 9 6 0.005915986 -0.000343734 -0.003946613 10 1 -0.002824114 -0.000000740 0.001473535 11 1 -0.001352340 -0.000086978 -0.000021264 12 6 -0.005041305 -0.004108448 -0.000803067 13 1 -0.001300156 0.000807529 -0.002575782 14 6 0.000503497 -0.000993690 -0.001313082 15 1 0.001965959 0.000989129 0.002420646 16 1 -0.000055715 0.000381851 0.002150393 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915986 RMS 0.002354374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004871727 RMS 0.001852887 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020133D-03 EMin= 2.34631012D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253945 RMS(Int)= 0.00755742 Iteration 2 RMS(Cart)= 0.00997614 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A8 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A12 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D2 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D3 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D4 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D5 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D6 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D7 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D8 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D9 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D10 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D11 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D15 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D16 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D17 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D18 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D19 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D20 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D21 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D22 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D23 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D24 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D25 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D26 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D27 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D28 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D29 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.458302 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475658 -1.202233 -0.488978 2 1 0 -1.613196 -1.793344 -0.738804 3 1 0 -3.420753 -1.710563 -0.501964 4 6 0 -2.380206 0.073667 -0.185539 5 1 0 -3.267675 0.630037 0.066110 6 6 0 -1.090094 0.865486 -0.181364 7 1 0 -0.243119 0.187539 -0.157132 8 1 0 -1.022687 1.444013 -1.100361 9 6 0 -1.004084 1.831670 1.021286 10 1 0 -1.069622 1.262644 1.942959 11 1 0 -1.856939 2.506519 0.989521 12 6 0 0.273408 2.643629 1.010184 13 1 0 0.573971 3.023810 0.048103 14 6 0 0.996700 2.917655 2.073605 15 1 0 0.734169 2.551431 3.049629 16 1 0 1.882075 3.521284 2.014301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 1.314956 2.092878 2.089579 0.000000 5 H 2.071866 3.042690 2.413411 1.077254 0.000000 6 C 2.507962 2.766541 3.488665 1.513732 2.204210 7 H 2.650626 2.477771 3.717399 2.140307 3.064895 8 H 3.080183 3.310574 4.007511 2.134854 2.657665 9 C 3.694726 4.075495 4.550604 2.537856 2.734982 10 H 3.737228 4.101998 4.510590 2.767996 2.958748 11 H 4.040249 4.640618 4.738546 2.751971 2.522706 12 C 4.959385 5.128836 5.906979 3.882798 4.181518 13 H 5.239096 5.348634 6.218897 4.181518 4.526446 14 C 5.966371 6.075748 6.896945 4.959385 5.239096 15 H 6.075748 6.224099 6.931217 5.128836 5.348634 16 H 6.896945 6.931217 7.862811 5.906979 6.218897 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.088022 1.753891 0.000000 9 C 1.545082 2.161227 2.156853 0.000000 10 H 2.161227 2.499868 3.049081 1.085157 0.000000 11 H 2.156853 3.049081 2.488474 1.088022 1.753891 12 C 2.537856 2.767996 2.751971 1.513732 2.140307 13 H 2.734982 2.958748 2.522706 2.204210 3.064895 14 C 3.694726 3.737228 4.040249 2.507962 2.650626 15 H 4.075495 4.101998 4.640618 2.766541 2.477771 16 H 4.550604 4.510590 4.738546 3.488665 3.717399 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 H 2.657665 1.077254 0.000000 14 C 3.080183 1.314956 2.071866 0.000000 15 H 3.310574 2.092878 3.042690 1.075018 0.000000 16 H 4.007511 2.089579 2.413411 1.073207 1.824885 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 -0.835664 2.863750 -0.455878 2 1 0 -0.033691 3.111867 -1.127401 3 1 0 -1.637180 3.574296 -0.389031 4 6 0 -0.835664 1.752340 0.246886 5 1 0 -1.661696 1.536537 0.903829 6 6 0 0.273628 0.722459 0.232759 7 1 0 0.899100 0.868305 -0.641930 8 1 0 0.899805 0.859347 1.111938 9 6 0 -0.273628 -0.722459 0.232759 10 1 0 -0.899100 -0.868305 -0.641930 11 1 0 -0.899805 -0.859347 1.111938 12 6 0 0.835664 -1.752340 0.246886 13 1 0 1.661696 -1.536537 0.903829 14 6 0 0.835664 -2.863750 -0.455878 15 1 0 0.033691 -3.111867 -1.127401 16 1 0 1.637180 -3.574296 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937501 1.3154423 1.3105110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453770074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992306 0.000000 0.000000 -0.123811 Ang= -14.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000079406 -0.001693378 0.000667543 2 1 -0.000249507 0.000217969 -0.000045976 3 1 -0.000030564 -0.000236739 0.000363192 4 6 0.001035619 0.002529522 -0.000655981 5 1 -0.000085629 0.000113020 -0.000992205 6 6 0.000159379 -0.002141065 0.000274508 7 1 -0.000288125 0.000543358 -0.000954383 8 1 -0.000274089 0.000168838 0.000399926 9 6 0.001400293 -0.000347773 0.001613428 10 1 -0.000633904 0.000927964 -0.000161705 11 1 0.000250379 -0.000131003 -0.000428626 12 6 -0.002550053 -0.000112873 -0.001177195 13 1 -0.000499814 0.000821198 0.000283544 14 6 0.001353118 -0.000592564 0.001066484 15 1 -0.000011080 0.000197861 -0.000269456 16 1 0.000344570 -0.000264335 0.000016904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550053 RMS 0.000884206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448619 RMS 0.000506105 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698705D-03 EMin= 1.28323494D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709827 RMS(Int)= 0.03593902 Iteration 2 RMS(Cart)= 0.06572667 RMS(Int)= 0.00202377 Iteration 3 RMS(Cart)= 0.00318541 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 8.58D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A8 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A12 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 D2 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D3 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D4 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D5 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D6 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D7 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D8 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D9 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D10 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D11 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D15 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D16 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D17 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D18 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D19 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D20 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D22 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D23 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D24 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D25 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D26 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D27 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D28 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 D29 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.847547 0.001800 NO RMS Displacement 0.217013 0.001200 NO Predicted change in Energy=-1.876773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417609 -1.198855 -0.328499 2 1 0 -1.541126 -1.820653 -0.290302 3 1 0 -3.354812 -1.719985 -0.382114 4 6 0 -2.349997 0.115529 -0.300555 5 1 0 -3.257488 0.697876 -0.323295 6 6 0 -1.080044 0.920983 -0.225398 7 1 0 -0.215580 0.265688 -0.186867 8 1 0 -0.985482 1.521945 -1.128568 9 6 0 -1.066735 1.860113 1.001647 10 1 0 -1.150302 1.269294 1.908370 11 1 0 -1.942551 2.505831 0.959134 12 6 0 0.173036 2.713729 1.040270 13 1 0 0.336541 3.318592 0.162438 14 6 0 1.037187 2.757039 2.032401 15 1 0 0.924906 2.159367 2.919247 16 1 0 1.906344 3.386754 2.003648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 1.316418 2.098375 2.094138 0.000000 5 H 2.074370 3.047945 2.420534 1.078510 0.000000 6 C 2.508669 2.780895 3.489103 1.505718 2.191032 7 H 2.648372 2.473982 3.719650 2.142711 3.075484 8 H 3.177082 3.490615 4.084242 2.127326 2.547463 9 C 3.598810 3.929658 4.468466 2.527066 2.811701 10 H 3.563904 3.812436 4.363711 2.765826 3.122031 11 H 3.950744 4.521139 4.653058 2.732467 2.577282 12 C 4.888075 5.026866 5.841807 3.861885 4.206123 13 H 5.313538 5.490213 6.269760 4.206123 4.474498 14 C 5.758347 5.744380 6.720364 4.888075 5.313538 15 H 5.744380 5.676536 6.653145 5.026866 5.490213 16 H 6.720364 6.653145 7.710409 5.841807 6.269760 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 H 1.088951 1.748637 0.000000 9 C 1.545245 2.163151 2.158420 0.000000 10 H 2.163151 2.504186 3.051883 1.085447 0.000000 11 H 2.158420 3.051883 2.498502 1.088951 1.748637 12 C 2.527066 2.765826 2.732467 1.505718 2.142711 13 H 2.811701 3.122031 2.577282 2.191032 3.075484 14 C 3.598810 3.563904 3.950744 2.508669 2.648372 15 H 3.929658 3.812436 4.521139 2.780895 2.473982 16 H 4.468466 4.363711 4.653058 3.489103 3.719650 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 H 2.547463 1.078510 0.000000 14 C 3.177082 1.316418 2.074370 0.000000 15 H 3.490615 2.098375 3.047945 1.075320 0.000000 16 H 4.084242 2.094138 2.420534 1.073686 1.818797 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 -0.479585 2.838950 -0.572069 2 1 0 0.172010 2.833051 -1.427466 3 1 0 -1.138460 3.683275 -0.495902 4 6 0 -0.479585 1.870438 0.319525 5 1 0 -1.163729 1.910764 1.152294 6 6 0 0.409109 0.655420 0.285742 7 1 0 1.052251 0.678606 -0.588344 8 1 0 1.057964 0.664335 1.160226 9 6 0 -0.409109 -0.655420 0.285742 10 1 0 -1.052251 -0.678606 -0.588344 11 1 0 -1.057964 -0.664335 1.160226 12 6 0 0.479585 -1.870438 0.319525 13 1 0 1.163729 -1.910764 1.152294 14 6 0 0.479585 -2.838950 -0.572069 15 1 0 -0.172010 -2.833051 -1.427466 16 1 0 1.138460 -3.683275 -0.495902 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129504 1.3832622 1.3538268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139719731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997447 0.000000 0.000000 0.071411 Ang= 8.19 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692267176 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 0.000267045 -0.001097732 0.001267154 2 1 0.000447369 0.001443065 -0.000672925 3 1 -0.000414654 0.000969774 0.000020360 4 6 -0.002454403 -0.000436910 0.000413660 5 1 0.000301604 -0.001080744 -0.000872553 6 6 0.003548293 -0.001307532 -0.003507265 7 1 -0.001120988 0.000099501 0.000575063 8 1 -0.000297514 0.000230738 0.000992509 9 6 -0.002993847 0.000422777 0.004178405 10 1 0.000888062 0.000272189 -0.000857013 11 1 0.000511292 -0.000571873 -0.000733737 12 6 0.001952977 0.001237058 -0.001020622 13 1 0.000085494 0.000463036 0.001341123 14 6 0.001150694 -0.001164617 0.000448977 15 1 -0.001512869 0.000257200 -0.000616831 16 1 -0.000358555 0.000264069 -0.000956306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178405 RMS 0.001361091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131302 RMS 0.000775747 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502503D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733643 RMS(Int)= 0.00574837 Iteration 2 RMS(Cart)= 0.00786838 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 5.71D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A8 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A12 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D2 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D3 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D4 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D5 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D6 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D7 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D8 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D9 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D10 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D11 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 -3.09325 -0.00043 0.00794 0.00731 0.01528 -3.07797 D14 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D15 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D16 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D17 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D18 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D19 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D20 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D21 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D22 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D23 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D24 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D25 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D26 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D27 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D28 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D29 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.404667 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401500 -1.181044 -0.243137 2 1 0 -1.528174 -1.784920 -0.076161 3 1 0 -3.331080 -1.710296 -0.333884 4 6 0 -2.333403 0.128412 -0.350787 5 1 0 -3.231581 0.695876 -0.531591 6 6 0 -1.068423 0.940737 -0.242419 7 1 0 -0.203757 0.289500 -0.181725 8 1 0 -0.952869 1.553819 -1.133772 9 6 0 -1.094521 1.866152 0.999102 10 1 0 -1.170087 1.258187 1.893590 11 1 0 -1.984961 2.489590 0.952478 12 6 0 0.130595 2.742090 1.059215 13 1 0 0.221626 3.462626 0.262993 14 6 0 1.057400 2.681269 1.991005 15 1 0 0.997811 1.986628 2.809034 16 1 0 1.909211 3.334620 1.987615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 1.315636 2.093956 2.092006 0.000000 5 H 2.072454 3.043577 2.416330 1.077696 0.000000 6 C 2.505803 2.769155 3.486539 1.507246 2.196094 7 H 2.645061 2.463421 3.715170 2.142411 3.074942 8 H 3.220441 3.549183 4.117057 2.133243 2.508230 9 C 3.540728 3.830741 4.423802 2.525227 2.877428 10 H 3.468692 3.642615 4.294580 2.768921 3.232252 11 H 3.882853 4.420202 4.594105 2.719388 2.640820 12 C 4.847536 4.953223 5.809274 3.858848 4.245219 13 H 5.357297 5.541983 6.303737 4.245219 4.495654 14 C 5.645603 5.559245 6.629457 4.847536 5.357297 15 H 5.559245 5.378617 6.502651 4.953223 5.541983 16 H 6.629457 6.502651 7.635520 5.809274 6.303737 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.087995 1.751018 0.000000 9 C 1.548692 2.161861 2.160270 0.000000 10 H 2.161861 2.485776 3.049508 1.084177 0.000000 11 H 2.160270 3.049508 2.508649 1.087995 1.751018 12 C 2.525227 2.768921 2.719388 1.507246 2.142411 13 H 2.877428 3.232252 2.640820 2.196094 3.074942 14 C 3.540728 3.468692 3.882853 2.505803 2.645061 15 H 3.830741 3.642615 4.420202 2.769155 2.463421 16 H 4.423802 4.294580 4.594105 3.486539 3.715170 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 H 2.508230 1.077696 0.000000 14 C 3.220441 1.315636 2.072454 0.000000 15 H 3.549183 2.093956 3.043577 1.074824 0.000000 16 H 4.117057 2.092006 2.416330 1.073527 1.822762 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 0.046347 2.822421 -0.614108 2 1 0 0.581946 2.625589 -1.524953 3 1 0 -0.394653 3.797307 -0.527059 4 6 0 -0.046347 1.928867 0.347072 5 1 0 -0.581510 2.171307 1.250539 6 6 0 0.549825 0.545257 0.302450 7 1 0 1.167289 0.426857 -0.580816 8 1 0 1.189760 0.397243 1.169807 9 6 0 -0.549825 -0.545257 0.302450 10 1 0 -1.167289 -0.426857 -0.580816 11 1 0 -1.189760 -0.397243 1.169807 12 6 0 0.046347 -1.928867 0.347072 13 1 0 0.581510 -2.171307 1.250539 14 6 0 -0.046347 -2.822421 -0.614108 15 1 0 -0.581946 -2.625589 -1.524953 16 1 0 0.394653 -3.797307 -0.527059 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002220 1.4220081 1.3773744 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721841711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994972 0.000000 0.000000 0.100156 Ang= 11.50 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692525851 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 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 0.000275850 -0.001196051 -0.000812581 2 1 0.000124619 0.000503788 0.000377812 3 1 -0.000200986 0.000361544 0.000642026 4 6 -0.001068122 0.000414124 -0.001877760 5 1 0.000101127 -0.000335575 0.000796567 6 6 0.001275473 -0.000581762 -0.001441639 7 1 -0.000408754 -0.000007812 0.000366994 8 1 -0.000281943 -0.000341809 0.000539284 9 6 -0.001092397 0.000289619 0.001663247 10 1 0.000427888 -0.000022722 -0.000343832 11 1 0.000647605 -0.000241695 -0.000096661 12 6 -0.000528933 0.002134367 -0.000055427 13 1 0.000537722 -0.000683865 -0.000023260 14 6 0.000203369 0.000431339 0.001392662 15 1 -0.000213200 -0.000362435 -0.000485037 16 1 0.000200681 -0.000361057 -0.000642395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134367 RMS 0.000752513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833921 RMS 0.000448555 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23009049D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280154 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 3.36D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A8 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A12 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D2 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D3 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D4 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D5 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D6 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D7 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D8 -3.02204 -0.00042 -0.01738 -0.00460 -0.02200 -3.04403 D9 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D10 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D11 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D15 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D16 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D17 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D18 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D19 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D20 1.14104 -0.00029 -0.01980 0.00250 -0.01731 1.12373 D21 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D22 -3.02204 -0.00042 -0.01738 -0.00460 -0.02200 -3.04403 D23 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D24 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D25 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D26 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D27 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D28 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D29 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.048142 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392130 -1.179713 -0.242467 2 1 0 -1.513127 -1.774076 -0.071975 3 1 0 -3.321424 -1.712730 -0.308864 4 6 0 -2.332633 0.129758 -0.360376 5 1 0 -3.236534 0.692060 -0.524871 6 6 0 -1.068970 0.947148 -0.248824 7 1 0 -0.204155 0.297402 -0.183325 8 1 0 -0.952713 1.561902 -1.137704 9 6 0 -1.101369 1.871541 0.996556 10 1 0 -1.175652 1.259801 1.887971 11 1 0 -1.992102 2.492652 0.947956 12 6 0 0.124643 2.749014 1.062531 13 1 0 0.230278 3.460539 0.260750 14 6 0 1.051245 2.674806 1.994227 15 1 0 0.983885 1.973995 2.806204 16 1 0 1.917045 3.309144 1.983766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 1.316114 2.092689 2.091679 0.000000 5 H 2.072753 3.042544 2.415964 1.077163 0.000000 6 C 2.504861 2.762899 3.485987 1.509111 2.199911 7 H 2.640569 2.452922 3.711301 2.142399 3.076968 8 H 3.223325 3.546631 4.125650 2.135289 2.519530 9 C 3.537145 3.821234 4.413589 2.528060 2.874865 10 H 3.459742 3.627629 4.273916 2.769597 3.223565 11 H 3.881159 4.413008 4.586059 2.722308 2.638174 12 C 4.844797 4.942442 5.802005 3.863078 4.248343 13 H 5.353708 5.527329 6.300933 4.248343 4.505604 14 C 5.631781 5.535138 6.608702 4.844797 5.353708 15 H 5.535138 5.344813 6.467710 4.942442 5.527329 16 H 6.608702 6.467710 7.610317 5.802005 6.300933 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.086989 1.752181 0.000000 9 C 1.551298 2.162181 2.161721 0.000000 10 H 2.162181 2.481993 3.048881 1.083681 0.000000 11 H 2.161721 3.048881 2.509303 1.086989 1.752181 12 C 2.528060 2.769597 2.722308 1.509111 2.142399 13 H 2.874865 3.223565 2.638174 2.199911 3.076968 14 C 3.537145 3.459742 3.881159 2.504861 2.640569 15 H 3.821234 3.627629 4.413008 2.762899 2.452922 16 H 4.413589 4.273916 4.586059 3.485987 3.711301 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 H 2.519530 1.077163 0.000000 14 C 3.223325 1.316114 2.072753 0.000000 15 H 3.546631 2.092689 3.042544 1.074700 0.000000 16 H 4.125650 2.091679 2.415964 1.073360 1.824778 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 0.044081 2.815545 -0.619986 2 1 0 0.579672 2.608781 -1.528486 3 1 0 -0.416939 3.782247 -0.548915 4 6 0 -0.044081 1.931036 0.350595 5 1 0 -0.594923 2.172828 1.244121 6 6 0 0.551745 0.545168 0.308450 7 1 0 1.165784 0.425464 -0.576419 8 1 0 1.190405 0.396342 1.175347 9 6 0 -0.551745 -0.545168 0.308450 10 1 0 -1.165784 -0.425464 -0.576419 11 1 0 -1.190405 -0.396342 1.175347 12 6 0 0.044081 -1.931036 0.350595 13 1 0 0.594923 -2.172828 1.244121 14 6 0 -0.044081 -2.815545 -0.619986 15 1 0 -0.579672 -2.608781 -1.528486 16 1 0 0.416939 -3.782247 -0.548915 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517448 1.4261406 1.3802678 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581623948 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000559 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000020600 -0.000033301 0.000282300 2 1 -0.000013823 0.000075635 -0.000174319 3 1 0.000010356 -0.000043029 -0.000247692 4 6 -0.000031452 0.000109343 0.000763746 5 1 0.000139151 -0.000037691 -0.000206107 6 6 0.000158594 -0.000209654 -0.000981007 7 1 -0.000096241 -0.000058100 0.000010579 8 1 0.000029618 -0.000051283 0.000046356 9 6 -0.000435682 0.000651815 0.000645601 10 1 0.000099943 0.000052193 -0.000006098 11 1 0.000037252 -0.000055425 0.000034588 12 6 0.000318207 -0.000566930 -0.000416638 13 1 -0.000159180 0.000069653 0.000181862 14 6 0.000145196 -0.000231267 -0.000081608 15 1 -0.000124065 0.000144401 0.000007408 16 1 -0.000098472 0.000183641 0.000141030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981007 RMS 0.000280642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558686 RMS 0.000130256 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20973848D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21942 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599673 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A8 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A12 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D2 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D3 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D4 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D5 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D6 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D7 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D8 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D9 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D10 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D11 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D15 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D16 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D17 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D18 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D19 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D20 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D21 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D22 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D23 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D24 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D25 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D26 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D27 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D28 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D29 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.058857 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392487 -1.183699 -0.250714 2 1 0 -1.509380 -1.777897 -0.103121 3 1 0 -3.320865 -1.718497 -0.316050 4 6 0 -2.337768 0.127707 -0.348862 5 1 0 -3.244426 0.690075 -0.495881 6 6 0 -1.073483 0.945575 -0.248362 7 1 0 -0.209213 0.294827 -0.186618 8 1 0 -0.962851 1.557138 -1.139980 9 6 0 -1.097432 1.874034 0.995396 10 1 0 -1.172563 1.265520 1.888880 11 1 0 -1.984075 2.500786 0.947676 12 6 0 0.134597 2.743376 1.056851 13 1 0 0.250290 3.443185 0.246430 14 6 0 1.050015 2.681326 2.000552 15 1 0 0.969022 1.995555 2.823895 16 1 0 1.916910 3.314235 1.991466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 1.316212 2.092354 2.091895 0.000000 5 H 2.072905 3.042291 2.416485 1.076987 0.000000 6 C 2.504713 2.761957 3.486056 1.509114 2.199896 7 H 2.637581 2.448181 3.708450 2.141261 3.076424 8 H 3.216651 3.535001 4.119330 2.135308 2.524331 9 C 3.546786 3.835758 4.423779 2.528858 2.869713 10 H 3.473435 3.652931 4.287339 2.767637 3.211049 11 H 3.895943 4.431326 4.602865 2.727199 2.636478 12 C 4.849515 4.948748 5.808044 3.863980 4.247919 13 H 5.351587 5.520718 6.301785 4.247919 4.510397 14 C 5.644239 5.555233 6.620399 4.849515 5.351587 15 H 5.555233 5.380413 6.485103 4.948748 5.520718 16 H 6.620399 6.485103 7.621503 5.808044 6.301785 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086845 1.752227 0.000000 9 C 1.552270 2.163327 2.162953 0.000000 10 H 2.163327 2.485555 3.050085 1.083627 0.000000 11 H 2.162953 3.050085 2.508322 1.086845 1.752227 12 C 2.528858 2.767637 2.727199 1.509114 2.141261 13 H 2.869713 3.211049 2.636478 2.199896 3.076424 14 C 3.546786 3.473435 3.895943 2.504713 2.637581 15 H 3.835758 3.652931 4.431326 2.761957 2.448181 16 H 4.423779 4.287339 4.602865 3.486056 3.708450 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 H 2.524331 1.076987 0.000000 14 C 3.216651 1.316212 2.072905 0.000000 15 H 3.535001 2.092354 3.042291 1.074585 0.000000 16 H 4.119330 2.091895 2.416485 1.073389 1.824923 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 0.053631 2.821610 -0.617563 2 1 0 0.608747 2.620427 -1.515397 3 1 0 -0.406285 3.789031 -0.548743 4 6 0 -0.053631 1.931245 0.345847 5 1 0 -0.619077 2.168563 1.231201 6 6 0 0.549329 0.548291 0.309741 7 1 0 1.165865 0.430411 -0.573568 8 1 0 1.186790 0.405525 1.178357 9 6 0 -0.549329 -0.548291 0.309741 10 1 0 -1.165865 -0.430411 -0.573568 11 1 0 -1.186790 -0.405525 1.178357 12 6 0 0.053631 -1.931245 0.345847 13 1 0 0.619077 -2.168563 1.231201 14 6 0 -0.053631 -2.821610 -0.617563 15 1 0 -0.608747 -2.620427 -1.515397 16 1 0 0.406285 -3.789031 -0.548743 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161097 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745554980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000338 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 -0.000017792 0.000142540 0.000017201 2 1 -0.000008216 -0.000007237 0.000000371 3 1 0.000009066 -0.000005769 -0.000012221 4 6 0.000123739 -0.000089408 0.000024897 5 1 -0.000011977 0.000033352 -0.000011459 6 6 -0.000131470 -0.000178570 -0.000044639 7 1 0.000021230 0.000027645 0.000039821 8 1 -0.000015414 0.000078261 0.000012576 9 6 0.000171156 0.000115240 0.000092678 10 1 -0.000011126 -0.000043768 -0.000027591 11 1 -0.000034500 0.000001390 -0.000072995 12 6 -0.000005395 -0.000099439 0.000118354 13 1 -0.000019577 0.000017001 -0.000026736 14 6 -0.000071771 0.000000379 -0.000125614 15 1 0.000009725 0.000004829 0.000001455 16 1 -0.000007678 0.000003554 0.000013901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178570 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127958 RMS 0.000038805 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42033442D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331411 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 4.08D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A8 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A12 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D2 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D3 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D4 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D5 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D6 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D7 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D8 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D9 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D10 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D11 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D15 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D16 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D17 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D18 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D19 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D20 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D21 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D22 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D23 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D24 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D25 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D26 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D27 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D28 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D29 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011571 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393209 -1.182786 -0.249325 2 1 0 -1.511269 -1.777626 -0.097416 3 1 0 -3.321912 -1.716792 -0.316475 4 6 0 -2.336720 0.128184 -0.350678 5 1 0 -3.242302 0.691211 -0.502004 6 6 0 -1.072282 0.945111 -0.248011 7 1 0 -0.208146 0.294283 -0.185219 8 1 0 -0.960282 1.557549 -1.138906 9 6 0 -1.097688 1.872991 0.996188 10 1 0 -1.172183 1.263752 1.889234 11 1 0 -1.985361 2.498329 0.948154 12 6 0 0.132786 2.744115 1.057743 13 1 0 0.245332 3.446571 0.249123 14 6 0 1.050538 2.680730 1.998923 15 1 0 0.972740 1.992366 2.820403 16 1 0 1.916248 3.315256 1.989821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.471296 3.648526 4.286039 2.768189 3.214221 11 H 3.892416 4.427388 4.599227 2.725436 2.636006 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522496 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.163176 2.484471 3.049729 1.083630 0.000000 11 H 2.162639 3.049729 2.508320 1.086884 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.141446 13 H 2.870636 3.214221 2.636006 2.199537 3.076363 14 C 3.545060 3.471296 3.892416 2.504555 2.638246 15 H 3.833278 3.648526 4.427388 2.762007 2.449213 16 H 4.422307 4.286039 4.599227 3.485864 3.709069 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 3.537185 2.092276 3.042256 1.074583 0.000000 16 H 4.120073 2.091820 2.416451 1.073388 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 0.051799 2.820906 -0.617345 2 1 0 0.603054 2.619261 -1.517448 3 1 0 -0.407162 3.788658 -0.546835 4 6 0 -0.051799 1.930963 0.346696 5 1 0 -0.613455 2.168783 1.234369 6 6 0 0.549880 0.547760 0.308680 7 1 0 1.165567 0.429653 -0.575194 8 1 0 1.187544 0.403308 1.176917 9 6 0 -0.549880 -0.547760 0.308680 10 1 0 -1.165567 -0.429653 -0.575194 11 1 0 -1.187544 -0.403308 1.176917 12 6 0 0.051799 -1.930963 0.346696 13 1 0 0.613455 -2.168783 1.234369 14 6 0 -0.051799 -2.820906 -0.617345 15 1 0 -0.603054 -2.619261 -1.517448 16 1 0 0.407162 -3.788658 -0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "C:\Users\JO1213\Documents\computational\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000037 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000015406 -0.000020610 -0.000002527 2 1 0.000002437 -0.000004825 -0.000000906 3 1 0.000002558 -0.000000562 0.000004149 4 6 0.000024228 0.000016189 0.000007164 5 1 -0.000003424 0.000006313 -0.000005528 6 6 -0.000022387 -0.000053158 -0.000052061 7 1 0.000001175 0.000012491 0.000002788 8 1 0.000002733 0.000007104 0.000004748 9 6 0.000022156 0.000053527 0.000051782 10 1 -0.000007314 -0.000002695 -0.000010218 11 1 -0.000003873 -0.000005285 -0.000006127 12 6 -0.000021408 -0.000020688 -0.000003751 13 1 -0.000004634 0.000006544 -0.000004225 14 6 0.000021162 0.000011425 0.000009494 15 1 0.000001171 -0.000000932 0.000005273 16 1 0.000000825 -0.000004837 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053527 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055822 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37407604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045915 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.76D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A8 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A12 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D2 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D3 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D4 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D5 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D6 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D7 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D8 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D9 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D10 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D11 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D15 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D16 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D17 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D18 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D19 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D20 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D21 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D22 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D23 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D24 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D25 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D26 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D27 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D28 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D29 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090936D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3056 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6125 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7752 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9562 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1468 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0181 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4214 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.0091 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.6059 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8164 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1685 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9854 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.7638 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9177 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1685 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9177 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9284 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9854 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0091 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0181 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6059 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4214 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0232 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1468 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9562 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393209 -1.182786 -0.249325 2 1 0 -1.511269 -1.777626 -0.097416 3 1 0 -3.321912 -1.716792 -0.316475 4 6 0 -2.336720 0.128184 -0.350678 5 1 0 -3.242302 0.691211 -0.502004 6 6 0 -1.072282 0.945111 -0.248011 7 1 0 -0.208146 0.294283 -0.185219 8 1 0 -0.960282 1.557549 -1.138906 9 6 0 -1.097688 1.872991 0.996188 10 1 0 -1.172183 1.263752 1.889234 11 1 0 -1.985361 2.498329 0.948154 12 6 0 0.132786 2.744115 1.057743 13 1 0 0.245332 3.446571 0.249123 14 6 0 1.050538 2.680730 1.998923 15 1 0 0.972740 1.992366 2.820403 16 1 0 1.916248 3.315256 1.989821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.471296 3.648526 4.286039 2.768189 3.214221 11 H 3.892416 4.427388 4.599227 2.725436 2.636006 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 5.552876 5.375575 6.483971 4.948075 5.522496 16 H 6.619485 6.483971 7.620947 5.807160 6.301226 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.163176 2.484471 3.049729 1.083630 0.000000 11 H 2.162639 3.049729 2.508320 1.086884 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.141446 13 H 2.870636 3.214221 2.636006 2.199537 3.076363 14 C 3.545060 3.471296 3.892416 2.504555 2.638246 15 H 3.833278 3.648526 4.427388 2.762007 2.449213 16 H 4.422307 4.286039 4.599227 3.485864 3.709069 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 3.537185 2.092276 3.042256 1.074583 0.000000 16 H 4.120073 2.091820 2.416451 1.073388 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 0.051799 2.820906 -0.617345 2 1 0 0.603054 2.619261 -1.517448 3 1 0 -0.407162 3.788658 -0.546835 4 6 0 -0.051799 1.930963 0.346696 5 1 0 -0.613455 2.168783 1.234369 6 6 0 0.549880 0.547760 0.308680 7 1 0 1.165567 0.429653 -0.575194 8 1 0 1.187544 0.403308 1.176917 9 6 0 -0.549880 -0.547760 0.308680 10 1 0 -1.165567 -0.429653 -0.575194 11 1 0 -1.187544 -0.403308 1.176917 12 6 0 0.051799 -1.930963 0.346696 13 1 0 0.613455 -2.168783 1.234369 14 6 0 -0.051799 -2.820906 -0.617345 15 1 0 -0.603054 -2.619261 -1.517448 16 1 0 0.407162 -3.788658 -0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171205 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.399774 0.396082 0.545288 -0.040748 -0.079776 2 H 0.399774 0.468200 -0.021613 -0.054735 0.002314 -0.001871 3 H 0.396082 -0.021613 0.466465 -0.051328 -0.002132 0.002631 4 C 0.545288 -0.054735 -0.051328 5.269494 0.397885 0.272591 5 H -0.040748 0.002314 -0.002132 0.397885 0.460062 -0.040288 6 C -0.079776 -0.001871 0.002631 0.272591 -0.040288 5.464907 7 H 0.001737 0.002201 0.000057 -0.047386 0.002134 0.389223 8 H 0.000964 0.000058 -0.000062 -0.048110 -0.000486 0.385503 9 C 0.000823 0.000055 -0.000068 -0.081859 -0.000070 0.233633 10 H 0.000842 0.000054 -0.000009 0.000413 0.000191 -0.042666 11 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050094 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081859 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001737 0.000964 0.000823 0.000842 0.000192 -0.000035 2 H 0.002201 0.000058 0.000055 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047386 -0.048110 -0.081859 0.000413 0.000337 0.004570 5 H 0.002134 -0.000486 -0.000070 0.000191 0.001577 -0.000063 6 C 0.389223 0.385503 0.233633 -0.042666 -0.050094 -0.081859 7 H 0.488041 -0.022514 -0.042666 -0.001121 0.003074 0.000413 8 H -0.022514 0.512173 -0.050094 0.003074 -0.000965 0.000337 9 C -0.042666 -0.050094 5.464907 0.389223 0.385503 0.272591 10 H -0.001121 0.003074 0.389223 0.488041 -0.022514 -0.047386 11 H 0.003074 -0.000965 0.385503 -0.022514 0.512173 -0.048110 12 C 0.000413 0.000337 0.272591 -0.047386 -0.048110 5.269494 13 H 0.000191 0.001577 -0.040288 0.002134 -0.000486 0.397885 14 C 0.000842 0.000192 -0.079776 0.001737 0.000964 0.545288 15 H 0.000054 0.000004 -0.001871 0.002201 0.000058 -0.054735 16 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051328 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 0.000055 -0.000068 7 H 0.000191 0.000842 0.000054 -0.000009 8 H 0.001577 0.000192 0.000004 0.000000 9 C -0.040288 -0.079776 -0.001871 0.002631 10 H 0.002134 0.001737 0.002201 0.000057 11 H -0.000486 0.000964 0.000058 -0.000062 12 C 0.397885 0.545288 -0.054735 -0.051328 13 H 0.460062 -0.040748 0.002314 -0.002132 14 C -0.040748 5.194367 0.399774 0.396082 15 H 0.002314 0.399774 0.468200 -0.021613 16 H -0.002132 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 H 0.219624 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= -1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= -1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.6154 XYZ= -5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3767 YYYY= -982.8678 ZZZZ= -120.6280 XXXY= -10.8427 XXXZ= 0.0000 YYYX= -48.9398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9538 N-N= 2.132979188641D+02 E-N=-9.647767098526D+02 KE= 2.312831321582D+02 Symmetry A KE= 1.169401543475D+02 Symmetry B KE= 1.143429778107D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H10|JO1213|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.3932088863,-1.1827862209,-0.2493254012|H,-1.5112 692327,-1.7776255851,-0.097416437|H,-3.3219121298,-1.7167918609,-0.316 4745185|C,-2.3367196335,0.1281839848,-0.3506780126|H,-3.2423021009,0.6 912111988,-0.5020036236|C,-1.072282407,0.9451114645,-0.2480108392|H,-0 .2081455787,0.2942826001,-0.1852190458|H,-0.960282071,1.557549348,-1.1 389055375|C,-1.0976883488,1.8729911695,0.9961876061|H,-1.1721825951,1. 263752496,1.8892342589|H,-1.9853614405,2.4983285552,0.94815391|C,0.132 7857279,2.7441151469,1.0577434147|H,0.2453318417,3.4465710622,0.249122 5215|C,1.0505378071,2.6807302283,1.9989233876|H,0.9727396107,1.9923655 593,2.8204033192|H,1.916248118,3.3152564725,1.9898214665||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005 |Dipole=-0.0355206,0.0566818,-0.0429966|Quadrupole=0.7974159,0.327837, -1.1252529,0.1178797,0.6496933,-1.5051895|PG=C02 [X(C6H10)]||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:51:43 2015.