Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-4337.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4362. 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: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=Gauch 5 6-31g.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Ant opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.03836 0.99253 0.23394 C -1.79848 -0.11991 -0.42827 C -0.65594 -1.09073 -0.20651 C 0.50694 -0.57377 0.67084 C 1.32469 0.48018 -0.03812 C 2.61467 0.37999 -0.28047 H -1.40478 1.35011 1.02228 H -2.8958 1.59804 0.00958 H -2.48401 -0.41594 -1.20412 H -1.06683 -1.99115 0.24551 H -0.25467 -1.38463 -1.17154 H 1.14766 -1.41059 0.92637 H 0.11083 -0.17962 1.60136 H 0.78548 1.34909 -0.36858 H 3.18716 -0.47542 0.02899 H 3.15388 1.15032 -0.79832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 estimate D2E/DX2 ! ! R2 R(1,7) 1.0727 estimate D2E/DX2 ! ! R3 R(1,8) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.5156 estimate D2E/DX2 ! ! R5 R(2,9) 1.0768 estimate D2E/DX2 ! ! R6 R(3,4) 1.5457 estimate D2E/DX2 ! ! R7 R(3,10) 1.0881 estimate D2E/DX2 ! ! R8 R(3,11) 1.0857 estimate D2E/DX2 ! ! R9 R(4,5) 1.5107 estimate D2E/DX2 ! ! R10 R(4,12) 1.0845 estimate D2E/DX2 ! ! R11 R(4,13) 1.0854 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,14) 1.0747 estimate D2E/DX2 ! ! R14 R(6,15) 1.0748 estimate D2E/DX2 ! ! R15 R(6,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,7) 122.9317 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1322 estimate D2E/DX2 ! ! A3 A(7,1,8) 115.936 estimate D2E/DX2 ! ! A4 A(1,2,3) 127.2251 estimate D2E/DX2 ! ! A5 A(1,2,9) 118.598 estimate D2E/DX2 ! ! A6 A(3,2,9) 114.158 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.8459 estimate D2E/DX2 ! ! A8 A(2,3,10) 107.8297 estimate D2E/DX2 ! ! A9 A(2,3,11) 108.7815 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.9701 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.4814 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.5485 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.9752 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.6716 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4808 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.2152 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.2752 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.086 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.3161 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.8995 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.7757 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.974 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.7649 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2611 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 1.394 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 179.7102 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.449 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1328 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -14.2029 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 108.1568 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -136.667 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 167.4174 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -70.2229 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 44.9533 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -71.0787 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 168.1921 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 51.5446 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 167.1674 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 46.4382 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -70.2093 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 51.544 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -69.1852 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 174.1673 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -121.1608 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 57.7588 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -0.7474 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 178.1722 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 116.6686 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -64.4118 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -0.7731 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 179.2882 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -179.6534 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 0.408 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.038359 0.992534 0.233941 2 6 0 -1.798478 -0.119911 -0.428275 3 6 0 -0.655942 -1.090735 -0.206507 4 6 0 0.506939 -0.573766 0.670836 5 6 0 1.324686 0.480185 -0.038118 6 6 0 2.614666 0.379989 -0.280466 7 1 0 -1.404778 1.350113 1.022282 8 1 0 -2.895795 1.598038 0.009577 9 1 0 -2.484010 -0.415937 -1.204124 10 1 0 -1.066831 -1.991152 0.245508 11 1 0 -0.254670 -1.384627 -1.171544 12 1 0 1.147656 -1.410590 0.926373 13 1 0 0.110826 -0.179621 1.601361 14 1 0 0.785484 1.349090 -0.368578 15 1 0 3.187159 -0.475419 0.028995 16 1 0 3.153882 1.150323 -0.798317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316664 0.000000 3 C 2.538716 1.515608 0.000000 4 C 3.020382 2.594027 1.545729 0.000000 5 C 3.412710 3.204136 2.533580 1.510675 0.000000 6 C 4.721278 4.443826 3.586833 2.501428 1.316366 7 H 1.072740 2.102400 2.833446 2.734865 3.054701 8 H 1.073393 2.084986 3.506157 4.090550 4.366273 9 H 2.061656 1.076814 2.189161 3.533576 4.082741 10 H 3.137894 2.119158 1.088071 2.160240 3.450696 11 H 3.287525 2.129624 1.085674 2.152187 2.693797 12 H 4.050327 3.490075 2.153762 1.084478 2.129932 13 H 2.804065 2.787190 2.164821 1.085418 2.143990 14 H 2.909338 2.972942 2.838435 2.203484 1.074681 15 H 5.431659 5.019169 3.899166 2.757755 2.094394 16 H 5.296208 5.126041 4.459522 3.483849 2.091159 6 7 8 9 10 6 C 0.000000 7 H 4.335230 0.000000 8 H 5.650925 1.819388 0.000000 9 H 5.242437 3.039829 2.387202 0.000000 10 H 4.410485 3.446975 4.035227 2.567319 0.000000 11 H 3.484391 3.689772 4.155343 2.430921 1.742272 12 H 2.610508 3.761063 5.122680 4.326355 2.388427 13 H 3.181769 2.229904 3.838440 3.828808 2.550855 14 H 2.071914 2.594559 3.709015 3.808287 3.868512 15 H 1.074819 5.040344 6.426658 5.803988 4.521145 16 H 1.073470 4.912828 6.119783 5.865465 5.364033 11 12 13 14 15 11 H 0.000000 12 H 2.523579 0.000000 13 H 3.045428 1.745253 0.000000 14 H 3.033130 3.069836 2.583172 0.000000 15 H 3.756879 2.416486 3.467514 3.042193 0.000000 16 H 4.264211 3.682088 4.097242 2.415263 1.824442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038359 -0.992534 0.233941 2 6 0 1.798478 0.119911 -0.428275 3 6 0 0.655942 1.090735 -0.206507 4 6 0 -0.506939 0.573766 0.670836 5 6 0 -1.324686 -0.480185 -0.038118 6 6 0 -2.614666 -0.379989 -0.280466 7 1 0 1.404778 -1.350113 1.022282 8 1 0 2.895795 -1.598038 0.009577 9 1 0 2.484010 0.415937 -1.204124 10 1 0 1.066831 1.991152 0.245508 11 1 0 0.254670 1.384627 -1.171544 12 1 0 -1.147656 1.410590 0.926373 13 1 0 -0.110826 0.179621 1.601361 14 1 0 -0.785484 -1.349090 -0.368578 15 1 0 -3.187159 0.475419 0.028995 16 1 0 -3.153882 -1.150323 -0.798317 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700783 1.9585382 1.7380442 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2077584076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606920633 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18553 -10.18456 -10.18220 -10.17833 -10.17010 Alpha occ. eigenvalues -- -10.16746 -0.81094 -0.76665 -0.71135 -0.64097 Alpha occ. eigenvalues -- -0.55867 -0.53641 -0.48317 -0.45216 -0.43749 Alpha occ. eigenvalues -- -0.42603 -0.39534 -0.37203 -0.35504 -0.33558 Alpha occ. eigenvalues -- -0.32718 -0.25688 -0.24943 Alpha virt. eigenvalues -- 0.02705 0.03199 0.10676 0.12112 0.13840 Alpha virt. eigenvalues -- 0.14533 0.15654 0.17632 0.19183 0.19997 Alpha virt. eigenvalues -- 0.20154 0.21962 0.22662 0.30012 0.30205 Alpha virt. eigenvalues -- 0.37364 0.39333 0.48428 0.50397 0.53201 Alpha virt. eigenvalues -- 0.55783 0.56209 0.58959 0.60766 0.64095 Alpha virt. eigenvalues -- 0.65092 0.66326 0.68101 0.69051 0.70350 Alpha virt. eigenvalues -- 0.71913 0.77386 0.83900 0.85870 0.86859 Alpha virt. eigenvalues -- 0.87199 0.89314 0.92165 0.92531 0.94832 Alpha virt. eigenvalues -- 0.95596 0.98188 0.98623 1.01927 1.08625 Alpha virt. eigenvalues -- 1.12042 1.14638 1.24788 1.26036 1.38191 Alpha virt. eigenvalues -- 1.42212 1.46375 1.52511 1.57347 1.66520 Alpha virt. eigenvalues -- 1.69941 1.71591 1.80257 1.83792 1.87061 Alpha virt. eigenvalues -- 1.92823 1.97678 1.98920 2.00155 2.08128 Alpha virt. eigenvalues -- 2.13655 2.16794 2.20435 2.24347 2.32265 Alpha virt. eigenvalues -- 2.34016 2.39761 2.43119 2.48032 2.51516 Alpha virt. eigenvalues -- 2.55187 2.60406 2.80592 2.81176 2.91020 Alpha virt. eigenvalues -- 2.92278 4.12150 4.13798 4.20474 4.28231 Alpha virt. eigenvalues -- 4.41848 4.53475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995023 0.702849 -0.046971 -0.006810 -0.002155 0.000195 2 C 0.702849 4.767445 0.389928 -0.041288 -0.003421 0.000290 3 C -0.046971 0.389928 5.058116 0.361002 -0.046459 -0.002215 4 C -0.006810 -0.041288 0.361002 5.029928 0.402548 -0.034680 5 C -0.002155 -0.003421 -0.046459 0.402548 4.760976 0.693348 6 C 0.000195 0.000290 -0.002215 -0.034680 0.693348 5.000667 7 H 0.370094 -0.035618 -0.014331 0.005114 -0.000153 0.000001 8 H 0.367263 -0.023899 0.005975 -0.000024 0.000045 0.000000 9 H -0.049335 0.368085 -0.053211 0.004390 -0.000006 -0.000005 10 H -0.002017 -0.034371 0.359579 -0.030611 0.005137 0.000013 11 H 0.002880 -0.034821 0.363135 -0.039424 -0.002485 0.001659 12 H 0.000220 0.004451 -0.030695 0.367098 -0.039689 -0.006640 13 H 0.002961 -0.007337 -0.042091 0.367609 -0.037464 0.000073 14 H 0.003755 0.005438 -0.002896 -0.059373 0.369992 -0.046004 15 H -0.000003 0.000003 0.000262 -0.013795 -0.034645 0.368995 16 H 0.000002 0.000003 -0.000145 0.005553 -0.026307 0.367631 7 8 9 10 11 12 1 C 0.370094 0.367263 -0.049335 -0.002017 0.002880 0.000220 2 C -0.035618 -0.023899 0.368085 -0.034371 -0.034821 0.004451 3 C -0.014331 0.005975 -0.053211 0.359579 0.363135 -0.030695 4 C 0.005114 -0.000024 0.004390 -0.030611 -0.039424 0.367098 5 C -0.000153 0.000045 -0.000006 0.005137 -0.002485 -0.039689 6 C 0.000001 0.000000 -0.000005 0.000013 0.001659 -0.006640 7 H 0.572285 -0.046062 0.006691 0.000259 0.000125 -0.000135 8 H -0.046062 0.569570 -0.009989 -0.000179 -0.000158 -0.000002 9 H 0.006691 -0.009989 0.611272 0.000700 -0.003352 -0.000147 10 H 0.000259 -0.000179 0.000700 0.593796 -0.036997 -0.004167 11 H 0.000125 -0.000158 -0.003352 -0.036997 0.594078 -0.001799 12 H -0.000135 -0.000002 -0.000147 -0.004167 -0.001799 0.595191 13 H 0.003255 -0.000055 0.000026 -0.002186 0.006249 -0.035264 14 H 0.000719 -0.000032 -0.000060 0.000068 -0.000431 0.005465 15 H 0.000000 0.000000 0.000000 -0.000022 0.000094 0.007476 16 H -0.000001 0.000000 0.000000 0.000004 -0.000067 0.000061 13 14 15 16 1 C 0.002961 0.003755 -0.000003 0.000002 2 C -0.007337 0.005438 0.000003 0.000003 3 C -0.042091 -0.002896 0.000262 -0.000145 4 C 0.367609 -0.059373 -0.013795 0.005553 5 C -0.037464 0.369992 -0.034645 -0.026307 6 C 0.000073 -0.046004 0.368995 0.367631 7 H 0.003255 0.000719 0.000000 -0.000001 8 H -0.000055 -0.000032 0.000000 0.000000 9 H 0.000026 -0.000060 0.000000 0.000000 10 H -0.002186 0.000068 -0.000022 0.000004 11 H 0.006249 -0.000431 0.000094 -0.000067 12 H -0.035264 0.005465 0.007476 0.000061 13 H 0.596011 -0.002167 0.000207 -0.000227 14 H -0.002167 0.593150 0.006430 -0.008603 15 H 0.000207 0.006430 0.579134 -0.046147 16 H -0.000227 -0.008603 -0.046147 0.571840 Mulliken charges: 1 1 C -0.337952 2 C -0.057735 3 C -0.298983 4 C -0.317236 5 C -0.039262 6 C -0.343327 7 H 0.137757 8 H 0.137548 9 H 0.124941 10 H 0.150994 11 H 0.151316 12 H 0.138578 13 H 0.150399 14 H 0.134547 15 H 0.132011 16 H 0.136404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062647 2 C 0.067206 3 C 0.003326 4 C -0.028259 5 C 0.095286 6 C -0.074912 Electronic spatial extent (au): = 748.4676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2543 Y= 0.3903 Z= -0.0186 Tot= 0.4662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0252 YY= -36.8044 ZZ= -38.6603 XY= -0.5991 XZ= -0.5701 YZ= 0.0202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1952 YY= 1.0256 ZZ= -0.8303 XY= -0.5991 XZ= -0.5701 YZ= 0.0202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6725 YYY= 0.6432 ZZZ= 0.5516 XYY= 0.8119 XXY= -0.7666 XXZ= -5.3517 XZZ= 1.9170 YZZ= 0.6112 YYZ= 0.2003 XYZ= -3.3110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.0487 YYYY= -196.1456 ZZZZ= -100.7434 XXXY= -10.6048 XXXZ= -5.6423 YYYX= -0.7626 YYYZ= 1.8953 ZZZX= -2.2116 ZZZY= -1.8470 XXYY= -145.8316 XXZZ= -142.7190 YYZZ= -49.2547 XXYZ= 5.3220 YYXZ= 3.1959 ZZXY= 1.3908 N-N= 2.192077584076D+02 E-N=-9.806307578451D+02 KE= 2.324944924852D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003088422 0.009735442 0.004764726 2 6 0.011087004 -0.017385613 -0.003480335 3 6 -0.000806236 0.012520010 0.006746121 4 6 -0.001683968 0.003452336 -0.013708878 5 6 -0.015262530 -0.008351708 0.009903323 6 6 0.011283882 0.000290640 -0.002782039 7 1 0.006284804 0.003478003 0.007452160 8 1 -0.007854339 0.005631286 -0.001861490 9 1 -0.006712494 -0.002613587 -0.007265595 10 1 -0.002791144 -0.007524573 0.002240746 11 1 0.002489121 -0.003630834 -0.007283624 12 1 0.004819294 -0.005868720 0.002672693 13 1 -0.003300961 0.002605507 0.007790025 14 1 -0.004974709 0.008572146 -0.003299862 15 1 0.005256569 -0.007977246 0.002983004 16 1 0.005254130 0.007066910 -0.004870975 ------------------------------------------------------------------- Cartesian Forces: Max 0.017385613 RMS 0.007085942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022269085 RMS 0.005315392 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00559 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04105 0.05281 0.05404 0.09218 0.09835 Eigenvalues --- 0.12757 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28017 0.30794 0.31283 Eigenvalues --- 0.35037 0.35317 0.35348 0.35459 0.36382 Eigenvalues --- 0.36628 0.36645 0.36795 0.36805 0.36886 Eigenvalues --- 0.62770 0.62846 RFO step: Lambda=-4.30273078D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02955905 RMS(Int)= 0.00024466 Iteration 2 RMS(Cart)= 0.00037749 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 0.02200 0.00000 0.03481 0.03481 2.52295 R2 2.02718 0.01036 0.00000 0.02776 0.02776 2.05494 R3 2.02842 0.00984 0.00000 0.02642 0.02642 2.05484 R4 2.86408 -0.00046 0.00000 -0.00148 -0.00148 2.86260 R5 2.03488 0.01022 0.00000 0.02777 0.02777 2.06266 R6 2.92101 0.00021 0.00000 0.00074 0.00074 2.92174 R7 2.05616 0.00821 0.00000 0.02315 0.02315 2.07930 R8 2.05163 0.00838 0.00000 0.02344 0.02344 2.07506 R9 2.85476 -0.00035 0.00000 -0.00110 -0.00110 2.85366 R10 2.04937 0.00801 0.00000 0.02231 0.02231 2.07168 R11 2.05114 0.00882 0.00000 0.02467 0.02467 2.07581 R12 2.48757 0.02227 0.00000 0.03519 0.03519 2.52277 R13 2.03085 0.01044 0.00000 0.02816 0.02816 2.05901 R14 2.03111 0.01001 0.00000 0.02701 0.02701 2.05813 R15 2.02856 0.01006 0.00000 0.02702 0.02702 2.05559 A1 2.14556 -0.00028 0.00000 -0.00170 -0.00170 2.14386 A2 2.11416 0.00035 0.00000 0.00214 0.00214 2.11629 A3 2.02346 -0.00007 0.00000 -0.00043 -0.00043 2.02303 A4 2.22050 0.00094 0.00000 0.00421 0.00421 2.22471 A5 2.06993 -0.00077 0.00000 -0.00392 -0.00392 2.06601 A6 1.99243 -0.00017 0.00000 -0.00025 -0.00025 1.99219 A7 2.02189 0.00256 0.00000 0.01513 0.01507 2.03696 A8 1.88198 -0.00071 0.00000 -0.00257 -0.00258 1.87940 A9 1.89860 -0.00083 0.00000 -0.00036 -0.00047 1.89812 A10 1.90189 -0.00058 0.00000 -0.00247 -0.00247 1.89942 A11 1.89336 -0.00011 0.00000 0.00376 0.00369 1.89705 A12 1.85962 -0.00058 0.00000 -0.01624 -0.01625 1.84338 A13 1.95434 0.00406 0.00000 0.02104 0.02100 1.97534 A14 1.89668 -0.00061 0.00000 0.00053 0.00047 1.89715 A15 1.91080 -0.00152 0.00000 -0.00782 -0.00784 1.90296 A16 1.90616 -0.00134 0.00000 -0.00366 -0.00374 1.90242 A17 1.92467 -0.00091 0.00000 -0.00209 -0.00208 1.92259 A18 1.86900 0.00014 0.00000 -0.00932 -0.00935 1.85965 A19 2.16973 0.00131 0.00000 0.00584 0.00584 2.17557 A20 2.02283 -0.00034 0.00000 -0.00103 -0.00103 2.02179 A21 2.09048 -0.00097 0.00000 -0.00482 -0.00482 2.08566 A22 2.12885 -0.00031 0.00000 -0.00192 -0.00192 2.12693 A23 2.12520 0.00041 0.00000 0.00251 0.00251 2.12771 A24 2.02914 -0.00010 0.00000 -0.00060 -0.00060 2.02854 D1 0.02433 0.00015 0.00000 0.00379 0.00379 0.02812 D2 3.13653 0.00020 0.00000 0.00593 0.00593 -3.14072 D3 -3.11452 0.00005 0.00000 0.00106 0.00106 -3.11346 D4 -0.00232 0.00010 0.00000 0.00320 0.00320 0.00088 D5 -0.24789 0.00038 0.00000 0.02161 0.02162 -0.22627 D6 1.88769 0.00084 0.00000 0.02680 0.02679 1.91449 D7 -2.38529 -0.00065 0.00000 0.00618 0.00618 -2.37911 D8 2.92199 0.00034 0.00000 0.01960 0.01961 2.94159 D9 -1.22562 0.00080 0.00000 0.02479 0.02479 -1.20083 D10 0.78458 -0.00069 0.00000 0.00417 0.00417 0.78875 D11 -1.24056 -0.00008 0.00000 -0.00065 -0.00064 -1.24119 D12 2.93551 -0.00057 0.00000 -0.00975 -0.00978 2.92573 D13 0.89962 0.00045 0.00000 0.00545 0.00542 0.90504 D14 2.91762 -0.00050 0.00000 -0.00599 -0.00597 2.91165 D15 0.81050 -0.00099 0.00000 -0.01509 -0.01511 0.79539 D16 -1.22538 0.00003 0.00000 0.00010 0.00009 -1.22530 D17 0.89961 0.00056 0.00000 0.01254 0.01259 0.91220 D18 -1.20751 0.00007 0.00000 0.00344 0.00345 -1.20406 D19 3.03979 0.00108 0.00000 0.01864 0.01864 3.05844 D20 -2.11465 -0.00022 0.00000 -0.00144 -0.00143 -2.11609 D21 1.00808 -0.00024 0.00000 -0.00242 -0.00241 1.00567 D22 -0.01304 0.00072 0.00000 0.01025 0.01025 -0.00280 D23 3.10969 0.00070 0.00000 0.00927 0.00927 3.11896 D24 2.03625 -0.00044 0.00000 -0.00448 -0.00449 2.03176 D25 -1.12420 -0.00046 0.00000 -0.00546 -0.00547 -1.12967 D26 -0.01349 -0.00006 0.00000 -0.00183 -0.00183 -0.01533 D27 3.12917 -0.00005 0.00000 -0.00162 -0.00162 3.12755 D28 -3.13554 -0.00004 0.00000 -0.00086 -0.00086 -3.13641 D29 0.00712 -0.00003 0.00000 -0.00065 -0.00065 0.00647 Item Value Threshold Converged? Maximum Force 0.022269 0.000450 NO RMS Force 0.005315 0.000300 NO Maximum Displacement 0.087282 0.001800 NO RMS Displacement 0.029741 0.001200 NO Predicted change in Energy=-2.181458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062352 1.006921 0.229676 2 6 0 -1.818232 -0.131751 -0.423229 3 6 0 -0.663356 -1.088075 -0.207821 4 6 0 0.510653 -0.576013 0.658191 5 6 0 1.339355 0.482367 -0.029895 6 6 0 2.647658 0.381292 -0.275504 7 1 0 -1.406947 1.393239 1.006658 8 1 0 -2.941983 1.606669 0.008463 9 1 0 -2.525163 -0.451213 -1.191075 10 1 0 -1.068334 -2.003708 0.248593 11 1 0 -0.271203 -1.394226 -1.186727 12 1 0 1.155897 -1.424915 0.912883 13 1 0 0.113969 -0.188902 1.606570 14 1 0 0.799973 1.372224 -0.353015 15 1 0 3.223412 -0.492666 0.025954 16 1 0 3.199089 1.167272 -0.786778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335085 0.000000 3 C 2.556874 1.514825 0.000000 4 C 3.051174 2.605867 1.546119 0.000000 5 C 3.451688 3.240711 2.551235 1.510092 0.000000 6 C 4.778161 4.497690 3.623043 2.520914 1.334990 7 H 1.087427 2.130569 2.860910 2.770663 3.073484 8 H 1.087375 2.114540 3.535614 4.136055 4.426667 9 H 2.087793 1.091510 2.199706 3.556900 4.141788 10 H 3.170539 2.125539 1.100320 2.167783 3.472045 11 H 3.313597 2.137773 1.098075 2.164369 2.730158 12 H 4.091176 3.507550 2.163127 1.096285 2.135465 13 H 2.839402 2.802989 2.169046 1.098470 2.151788 14 H 2.943787 3.020243 2.866267 2.214017 1.089580 15 H 5.498142 5.074465 3.939052 2.786705 2.122140 16 H 5.361124 5.195492 4.510019 3.514920 2.121456 6 7 8 9 10 6 C 0.000000 7 H 4.371247 0.000000 8 H 5.729422 1.843443 0.000000 9 H 5.318779 3.079356 2.418162 0.000000 10 H 4.446516 3.496937 4.074683 2.570065 0.000000 11 H 3.535894 3.724354 4.191291 2.443282 1.751294 12 H 2.626785 3.810374 5.176978 4.350280 2.392381 13 H 3.207321 2.275137 3.888041 3.854950 2.556455 14 H 2.098070 2.592228 3.766679 3.883786 3.905051 15 H 1.089114 5.094962 6.513034 5.876137 4.555425 16 H 1.087769 4.948034 6.207918 5.962383 5.416457 11 12 13 14 15 11 H 0.000000 12 H 2.538881 0.000000 13 H 3.066541 1.759131 0.000000 14 H 3.081517 3.090819 2.597632 0.000000 15 H 3.807327 2.435231 3.501322 3.081312 0.000000 16 H 4.331762 3.712535 4.133436 2.446613 1.848383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061898 -1.008588 0.223498 2 6 0 1.818761 0.135610 -0.420045 3 6 0 0.663848 1.090342 -0.197874 4 6 0 -0.511249 0.571251 0.662459 5 6 0 -1.339401 -0.481096 -0.035472 6 6 0 -2.647404 -0.377656 -0.281694 7 1 0 1.405532 -1.401303 0.996451 8 1 0 2.941649 -1.606645 -0.001778 9 1 0 2.526627 0.461384 -1.184369 10 1 0 1.068508 2.001998 0.266711 11 1 0 0.272867 1.404835 -1.174602 12 1 0 -1.156597 1.418118 0.923581 13 1 0 -0.115720 0.176058 1.607983 14 1 0 -0.799846 -1.368315 -0.365484 15 1 0 -3.223309 0.493854 0.026482 16 1 0 -3.198426 -1.159169 -0.800207 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3247692 1.9180919 1.6993667 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3436333104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.75D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Gauch 5 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004019 0.000226 0.000233 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609019043 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070903 -0.000384349 -0.000825464 2 6 0.001614571 -0.000702887 0.000814127 3 6 -0.000352522 0.003409937 0.001658489 4 6 0.000142899 0.000565721 -0.003248975 5 6 0.000106264 -0.001694637 0.001170203 6 6 -0.001008952 0.000599486 -0.000104813 7 1 0.000073175 -0.000406682 -0.000219527 8 1 0.000296310 -0.000431197 -0.000079177 9 1 -0.000309072 0.000310524 0.000373682 10 1 0.000076659 -0.000737504 -0.000183111 11 1 -0.000020772 -0.000564510 -0.000499998 12 1 -0.000018240 -0.000287893 0.000436142 13 1 -0.000197407 0.000130242 0.000664741 14 1 0.000593378 0.000292683 -0.000327075 15 1 -0.000462294 0.000054154 0.000018786 16 1 -0.000463093 -0.000153088 0.000351969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409937 RMS 0.000907322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245423 RMS 0.000596303 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-2.18D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5290D-01 Trust test= 9.62D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00557 0.00625 0.01659 0.01695 Eigenvalues --- 0.03191 0.03191 0.03195 0.03196 0.03576 Eigenvalues --- 0.03965 0.05206 0.05352 0.09415 0.09998 Eigenvalues --- 0.12898 0.13249 0.15922 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.21747 0.21995 Eigenvalues --- 0.22000 0.22045 0.27885 0.30319 0.31154 Eigenvalues --- 0.34775 0.35152 0.35331 0.35452 0.36415 Eigenvalues --- 0.36626 0.36665 0.36800 0.36862 0.37896 Eigenvalues --- 0.62796 0.66768 RFO step: Lambda=-1.21986254D-04 EMin= 2.29973167D-03 Quartic linear search produced a step of -0.01107. Iteration 1 RMS(Cart)= 0.02556944 RMS(Int)= 0.00025752 Iteration 2 RMS(Cart)= 0.00035797 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52295 -0.00163 -0.00039 -0.00133 -0.00172 2.52123 R2 2.05494 -0.00025 -0.00031 0.00031 0.00001 2.05494 R3 2.05484 -0.00046 -0.00029 -0.00031 -0.00061 2.05423 R4 2.86260 -0.00225 0.00002 -0.00726 -0.00724 2.85536 R5 2.06266 -0.00016 -0.00031 0.00055 0.00024 2.06290 R6 2.92174 -0.00176 -0.00001 -0.00618 -0.00619 2.91555 R7 2.07930 0.00051 -0.00026 0.00225 0.00199 2.08129 R8 2.07506 0.00060 -0.00026 0.00249 0.00223 2.07730 R9 2.85366 -0.00182 0.00001 -0.00579 -0.00578 2.84788 R10 2.07168 0.00032 -0.00025 0.00167 0.00142 2.07310 R11 2.07581 0.00069 -0.00027 0.00279 0.00252 2.07833 R12 2.52277 -0.00198 -0.00039 -0.00187 -0.00226 2.52051 R13 2.05901 0.00004 -0.00031 0.00110 0.00079 2.05980 R14 2.05813 -0.00028 -0.00030 0.00020 -0.00010 2.05803 R15 2.05559 -0.00051 -0.00030 -0.00042 -0.00072 2.05486 A1 2.14386 -0.00037 0.00002 -0.00235 -0.00233 2.14153 A2 2.11629 -0.00007 -0.00002 -0.00033 -0.00036 2.11593 A3 2.02303 0.00044 0.00000 0.00268 0.00269 2.02572 A4 2.22471 -0.00024 -0.00005 -0.00093 -0.00097 2.22373 A5 2.06601 -0.00039 0.00004 -0.00274 -0.00269 2.06331 A6 1.99219 0.00063 0.00000 0.00369 0.00369 1.99587 A7 2.03696 -0.00015 -0.00017 0.00086 0.00069 2.03765 A8 1.87940 0.00027 0.00003 0.00175 0.00178 1.88119 A9 1.89812 -0.00010 0.00001 0.00023 0.00023 1.89836 A10 1.89942 -0.00013 0.00003 -0.00148 -0.00145 1.89797 A11 1.89705 0.00040 -0.00004 0.00360 0.00356 1.90061 A12 1.84338 -0.00032 0.00018 -0.00576 -0.00558 1.83780 A13 1.97534 0.00076 -0.00023 0.00503 0.00479 1.98013 A14 1.89715 -0.00022 -0.00001 0.00044 0.00041 1.89756 A15 1.90296 -0.00025 0.00009 -0.00276 -0.00267 1.90029 A16 1.90242 0.00002 0.00004 0.00300 0.00303 1.90545 A17 1.92259 -0.00030 0.00002 -0.00248 -0.00245 1.92014 A18 1.85965 -0.00006 0.00010 -0.00370 -0.00360 1.85605 A19 2.17557 -0.00004 -0.00006 0.00004 -0.00002 2.17554 A20 2.02179 0.00078 0.00001 0.00475 0.00476 2.02655 A21 2.08566 -0.00074 0.00005 -0.00474 -0.00469 2.08097 A22 2.12693 -0.00031 0.00002 -0.00201 -0.00199 2.12494 A23 2.12771 -0.00013 -0.00003 -0.00070 -0.00073 2.12699 A24 2.02854 0.00044 0.00001 0.00270 0.00271 2.03125 D1 0.02812 -0.00003 -0.00004 -0.00091 -0.00095 0.02716 D2 -3.14072 0.00000 -0.00007 0.00017 0.00010 -3.14062 D3 -3.11346 0.00000 -0.00001 -0.00011 -0.00012 -3.11358 D4 0.00088 0.00002 -0.00004 0.00097 0.00094 0.00182 D5 -0.22627 0.00032 -0.00024 0.03373 0.03349 -0.19278 D6 1.91449 0.00026 -0.00030 0.03379 0.03349 1.94798 D7 -2.37911 -0.00002 -0.00007 0.02807 0.02800 -2.35111 D8 2.94159 0.00031 -0.00022 0.03277 0.03255 2.97414 D9 -1.20083 0.00025 -0.00027 0.03283 0.03255 -1.16828 D10 0.78875 -0.00004 -0.00005 0.02711 0.02707 0.81582 D11 -1.24119 0.00019 0.00001 0.01533 0.01534 -1.22585 D12 2.92573 -0.00017 0.00011 0.00792 0.00802 2.93375 D13 0.90504 0.00014 -0.00006 0.01358 0.01352 0.91856 D14 2.91165 0.00004 0.00007 0.01358 0.01365 2.92530 D15 0.79539 -0.00033 0.00017 0.00616 0.00633 0.80172 D16 -1.22530 -0.00001 0.00000 0.01182 0.01182 -1.21348 D17 0.91220 0.00028 -0.00014 0.01925 0.01912 0.93132 D18 -1.20406 -0.00009 -0.00004 0.01184 0.01180 -1.19226 D19 3.05844 0.00023 -0.00021 0.01750 0.01729 3.07573 D20 -2.11609 -0.00011 0.00002 -0.00535 -0.00535 -2.12143 D21 1.00567 -0.00007 0.00003 -0.00246 -0.00244 1.00323 D22 -0.00280 0.00012 -0.00011 0.00064 0.00053 -0.00227 D23 3.11896 0.00017 -0.00010 0.00353 0.00344 3.12240 D24 2.03176 -0.00010 0.00005 -0.00349 -0.00344 2.02832 D25 -1.12967 -0.00006 0.00006 -0.00060 -0.00054 -1.13020 D26 -0.01533 0.00009 0.00002 0.00318 0.00320 -0.01213 D27 3.12755 0.00016 0.00002 0.00549 0.00550 3.13305 D28 -3.13641 0.00002 0.00001 0.00009 0.00011 -3.13630 D29 0.00647 0.00010 0.00001 0.00239 0.00241 0.00888 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.090490 0.001800 NO RMS Displacement 0.025556 0.001200 NO Predicted change in Energy=-6.236533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.037222 1.016980 0.212238 2 6 0 -1.817418 -0.138158 -0.418136 3 6 0 -0.666646 -1.094412 -0.207424 4 6 0 0.508917 -0.587251 0.653511 5 6 0 1.328085 0.483078 -0.020665 6 6 0 2.635572 0.393897 -0.268724 7 1 0 -1.359062 1.414534 0.963606 8 1 0 -2.917640 1.617476 -0.002132 9 1 0 -2.546499 -0.467835 -1.160719 10 1 0 -1.070592 -2.011278 0.249969 11 1 0 -0.281041 -1.405437 -1.188719 12 1 0 1.158058 -1.436944 0.898716 13 1 0 0.114411 -0.213169 1.609541 14 1 0 0.787121 1.376900 -0.331360 15 1 0 3.215070 -0.482069 0.019232 16 1 0 3.181322 1.192203 -0.765990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334177 0.000000 3 C 2.551974 1.510992 0.000000 4 C 3.041562 2.600374 1.542844 0.000000 5 C 3.415346 3.230805 2.549962 1.507034 0.000000 6 C 4.738624 4.487151 3.622632 2.517107 1.333795 7 H 1.087430 2.128415 2.854043 2.755475 3.009511 8 H 1.087054 2.113244 3.530363 4.126982 4.394700 9 H 2.085437 1.091639 2.198913 3.555455 4.149261 10 H 3.179016 2.124310 1.101374 2.164612 3.471124 11 H 3.303779 2.135474 1.099258 2.165012 2.742285 12 H 4.086906 3.503483 2.161114 1.097036 2.135568 13 H 2.845215 2.801618 2.165179 1.099802 2.148333 14 H 2.898612 3.014391 2.869875 2.214782 1.089997 15 H 5.465434 5.063151 3.936248 2.781481 2.119861 16 H 5.312328 5.184425 4.510816 3.510440 2.119636 6 7 8 9 10 6 C 0.000000 7 H 4.303189 0.000000 8 H 5.692661 1.844722 0.000000 9 H 5.328424 3.076699 2.414248 0.000000 10 H 4.448545 3.511222 4.079583 2.559406 0.000000 11 H 3.548328 3.707677 4.183019 2.451975 1.749359 12 H 2.626393 3.804080 5.172265 4.347894 2.391152 13 H 3.201977 2.288618 3.891283 3.849628 2.546735 14 H 2.094515 2.506881 3.727133 3.899219 3.907530 15 H 1.089060 5.040994 6.482182 5.881170 4.556162 16 H 1.087387 4.863745 6.161305 5.976577 5.419708 11 12 13 14 15 11 H 0.000000 12 H 2.535623 0.000000 13 H 3.067270 1.758435 0.000000 14 H 3.101199 3.093283 2.597683 0.000000 15 H 3.812420 2.432401 3.495064 3.077924 0.000000 16 H 4.349068 3.711773 4.126034 2.440331 1.849567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031310 -1.025958 0.220250 2 6 0 1.819960 0.131869 -0.408079 3 6 0 0.672332 1.092641 -0.200805 4 6 0 -0.510006 0.588345 0.652502 5 6 0 -1.330321 -0.476483 -0.028949 6 6 0 -2.636069 -0.380818 -0.283664 7 1 0 1.347428 -1.422556 0.966923 8 1 0 2.910185 -1.629767 0.008875 9 1 0 2.554416 0.460341 -1.145885 10 1 0 1.077904 2.006447 0.261250 11 1 0 0.293309 1.408065 -1.183260 12 1 0 -1.156669 1.440236 0.896623 13 1 0 -0.122227 0.209896 1.609564 14 1 0 -0.791680 -1.371843 -0.339254 15 1 0 -3.213201 0.496920 0.003647 16 1 0 -3.182705 -1.175326 -0.786013 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2732882 1.9415163 1.7092158 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7350939107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Gauch 5 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002605 0.001334 0.002057 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609082493 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161636 0.000317717 -0.000096714 2 6 0.000209496 -0.000402974 0.000175395 3 6 -0.000238427 0.000749678 0.000539423 4 6 -0.000111078 0.000122495 -0.000779554 5 6 0.000082714 -0.000224700 0.000306619 6 6 0.000169026 0.000183874 -0.000045081 7 1 -0.000273159 -0.000218369 -0.000165413 8 1 0.000223848 -0.000183239 -0.000014575 9 1 -0.000010236 0.000046133 0.000280224 10 1 0.000057108 -0.000139557 -0.000267508 11 1 0.000062031 -0.000109933 -0.000076022 12 1 -0.000047200 0.000147733 0.000041527 13 1 -0.000061233 -0.000047552 0.000123648 14 1 0.000454722 -0.000212677 -0.000099662 15 1 -0.000169147 0.000134829 -0.000077322 16 1 -0.000186830 -0.000163459 0.000155016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779554 RMS 0.000250494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900522 RMS 0.000234046 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-05 DEPred=-6.24D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 5.9350D-01 2.6813D-01 Trust test= 1.02D+00 RLast= 8.94D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00544 0.00631 0.01660 0.01691 Eigenvalues --- 0.03140 0.03191 0.03195 0.03211 0.03521 Eigenvalues --- 0.04154 0.04679 0.05320 0.09465 0.09988 Eigenvalues --- 0.12895 0.13461 0.14303 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20339 0.21991 Eigenvalues --- 0.22004 0.22602 0.28439 0.30784 0.31772 Eigenvalues --- 0.34798 0.35138 0.35334 0.35511 0.36416 Eigenvalues --- 0.36657 0.36763 0.36800 0.36898 0.38081 Eigenvalues --- 0.62795 0.66058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17887036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06164 -0.06164 Iteration 1 RMS(Cart)= 0.03241434 RMS(Int)= 0.00027853 Iteration 2 RMS(Cart)= 0.00039779 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52123 -0.00016 -0.00011 -0.00065 -0.00076 2.52047 R2 2.05494 -0.00036 0.00000 -0.00051 -0.00051 2.05443 R3 2.05423 -0.00028 -0.00004 -0.00069 -0.00072 2.05351 R4 2.85536 -0.00030 -0.00045 -0.00543 -0.00587 2.84949 R5 2.06290 -0.00020 0.00002 0.00008 0.00010 2.06300 R6 2.91555 -0.00015 -0.00038 -0.00428 -0.00466 2.91089 R7 2.08129 -0.00002 0.00012 0.00159 0.00171 2.08300 R8 2.07730 0.00012 0.00014 0.00215 0.00229 2.07959 R9 2.84788 -0.00011 -0.00036 -0.00390 -0.00425 2.84363 R10 2.07310 -0.00013 0.00009 0.00088 0.00097 2.07407 R11 2.07833 0.00011 0.00016 0.00231 0.00247 2.08079 R12 2.52051 -0.00020 -0.00014 -0.00104 -0.00118 2.51933 R13 2.05980 -0.00037 0.00005 -0.00008 -0.00003 2.05977 R14 2.05803 -0.00022 -0.00001 -0.00019 -0.00020 2.05783 R15 2.05486 -0.00028 -0.00004 -0.00075 -0.00080 2.05407 A1 2.14153 0.00000 -0.00014 -0.00147 -0.00162 2.13992 A2 2.11593 -0.00006 -0.00002 -0.00056 -0.00058 2.11535 A3 2.02572 0.00006 0.00017 0.00203 0.00219 2.02791 A4 2.22373 0.00046 -0.00006 0.00172 0.00166 2.22539 A5 2.06331 -0.00033 -0.00017 -0.00351 -0.00368 2.05963 A6 1.99587 -0.00013 0.00023 0.00174 0.00196 1.99784 A7 2.03765 0.00074 0.00004 0.00500 0.00503 2.04268 A8 1.88119 -0.00033 0.00011 -0.00108 -0.00096 1.88022 A9 1.89836 -0.00010 0.00001 0.00121 0.00120 1.89956 A10 1.89797 -0.00010 -0.00009 -0.00153 -0.00162 1.89635 A11 1.90061 -0.00025 0.00022 0.00167 0.00188 1.90249 A12 1.83780 -0.00002 -0.00034 -0.00655 -0.00689 1.83091 A13 1.98013 0.00090 0.00030 0.00821 0.00850 1.98862 A14 1.89756 -0.00017 0.00003 -0.00133 -0.00131 1.89625 A15 1.90029 -0.00033 -0.00016 -0.00216 -0.00234 1.89795 A16 1.90545 -0.00046 0.00019 -0.00211 -0.00193 1.90352 A17 1.92014 -0.00007 -0.00015 0.00056 0.00040 1.92054 A18 1.85605 0.00008 -0.00022 -0.00396 -0.00419 1.85187 A19 2.17554 0.00001 0.00000 0.00013 0.00012 2.17567 A20 2.02655 0.00035 0.00029 0.00516 0.00545 2.03201 A21 2.08097 -0.00035 -0.00029 -0.00527 -0.00556 2.07541 A22 2.12494 -0.00003 -0.00012 -0.00143 -0.00155 2.12339 A23 2.12699 -0.00005 -0.00004 -0.00071 -0.00075 2.12623 A24 2.03125 0.00008 0.00017 0.00214 0.00230 2.03355 D1 0.02716 -0.00009 -0.00006 -0.00257 -0.00263 0.02453 D2 -3.14062 -0.00014 0.00001 -0.00525 -0.00524 3.13732 D3 -3.11358 0.00000 -0.00001 0.00080 0.00079 -3.11279 D4 0.00182 -0.00005 0.00006 -0.00188 -0.00182 0.00000 D5 -0.19278 0.00000 0.00206 0.02463 0.02669 -0.16609 D6 1.94798 0.00012 0.00206 0.02525 0.02732 1.97529 D7 -2.35111 -0.00013 0.00173 0.01766 0.01938 -2.33173 D8 2.97414 0.00005 0.00201 0.02729 0.02930 3.00344 D9 -1.16828 0.00017 0.00201 0.02791 0.02992 -1.13836 D10 0.81582 -0.00007 0.00167 0.02031 0.02198 0.83780 D11 -1.22585 -0.00031 0.00095 -0.04652 -0.04558 -1.27143 D12 2.93375 -0.00020 0.00049 -0.04833 -0.04784 2.88591 D13 0.91856 -0.00002 0.00083 -0.04176 -0.04093 0.87763 D14 2.92530 -0.00032 0.00084 -0.04744 -0.04659 2.87870 D15 0.80172 -0.00021 0.00039 -0.04925 -0.04886 0.75286 D16 -1.21348 -0.00003 0.00073 -0.04267 -0.04195 -1.25542 D17 0.93132 -0.00010 0.00118 -0.03977 -0.03859 0.89273 D18 -1.19226 0.00001 0.00073 -0.04159 -0.04085 -1.23312 D19 3.07573 0.00018 0.00107 -0.03501 -0.03394 3.04179 D20 -2.12143 0.00001 -0.00033 -0.00519 -0.00551 -2.12695 D21 1.00323 0.00000 -0.00015 -0.00396 -0.00410 0.99913 D22 -0.00227 0.00007 0.00003 -0.00289 -0.00286 -0.00513 D23 3.12240 0.00006 0.00021 -0.00166 -0.00145 3.12095 D24 2.02832 -0.00014 -0.00021 -0.00857 -0.00879 2.01953 D25 -1.13020 -0.00015 -0.00003 -0.00735 -0.00738 -1.13758 D26 -0.01213 0.00004 0.00020 0.00321 0.00340 -0.00872 D27 3.13305 0.00002 0.00034 0.00387 0.00421 3.13726 D28 -3.13630 0.00005 0.00001 0.00185 0.00186 -3.13444 D29 0.00888 0.00003 0.00015 0.00251 0.00266 0.01154 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.074960 0.001800 NO RMS Displacement 0.032382 0.001200 NO Predicted change in Energy=-4.055864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061094 1.008397 0.223596 2 6 0 -1.833834 -0.144924 -0.406611 3 6 0 -0.664414 -1.078326 -0.219707 4 6 0 0.507672 -0.568839 0.640178 5 6 0 1.346951 0.483053 -0.033249 6 6 0 2.656890 0.378560 -0.257930 7 1 0 -1.374292 1.419161 0.959458 8 1 0 -2.957308 1.590488 0.026550 9 1 0 -2.576346 -0.489385 -1.128976 10 1 0 -1.047568 -2.011741 0.224079 11 1 0 -0.282089 -1.371446 -1.209123 12 1 0 1.145887 -1.421801 0.904280 13 1 0 0.107440 -0.181226 1.589921 14 1 0 0.825181 1.380409 -0.365768 15 1 0 3.221156 -0.500704 0.049188 16 1 0 3.218202 1.166841 -0.752942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333776 0.000000 3 C 2.549832 1.507884 0.000000 4 C 3.042987 2.599639 1.540378 0.000000 5 C 3.457850 3.263610 2.553088 1.504782 0.000000 6 C 4.784134 4.523577 3.626988 2.514618 1.333170 7 H 1.087160 2.126896 2.851630 2.756061 3.044163 8 H 1.086672 2.112221 3.527119 4.128597 4.444843 9 H 2.082856 1.091691 2.197523 3.556316 4.187901 10 H 3.185667 2.121554 1.102278 2.161914 3.467554 11 H 3.298665 2.134547 1.100471 2.165135 2.734157 12 H 4.080922 3.496797 2.158359 1.097548 2.132570 13 H 2.825701 2.784960 2.162244 1.101109 2.147634 14 H 2.969229 3.065725 2.878472 2.216373 1.089982 15 H 5.496359 5.087952 3.937462 2.777932 2.118305 16 H 5.371191 5.231037 4.516616 3.507185 2.118279 6 7 8 9 10 6 C 0.000000 7 H 4.337662 0.000000 8 H 5.750558 1.845429 0.000000 9 H 5.375762 3.073929 2.409616 0.000000 10 H 4.434961 3.524006 4.081933 2.546663 0.000000 11 H 3.550336 3.699072 4.178126 2.459282 1.746426 12 H 2.622053 3.798080 5.165317 4.342644 2.371065 13 H 3.198064 2.270297 3.869855 3.832763 2.559366 14 H 2.090572 2.568152 3.808578 3.955882 3.919412 15 H 1.088954 5.062866 6.522807 5.916014 4.531646 16 H 1.086966 4.907849 6.238911 6.038318 5.408766 11 12 13 14 15 11 H 0.000000 12 H 2.551102 0.000000 13 H 3.066431 1.757129 0.000000 14 H 3.083828 3.093260 2.603570 0.000000 15 H 3.822860 2.426178 3.488718 3.074325 0.000000 16 H 4.347762 3.707012 4.121059 2.433530 1.850440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056907 -1.018651 0.209739 2 6 0 1.835423 0.148119 -0.397345 3 6 0 0.668502 1.081407 -0.194899 4 6 0 -0.507945 0.558315 0.650743 5 6 0 -1.348567 -0.476711 -0.046713 6 6 0 -2.657445 -0.363232 -0.273217 7 1 0 1.366453 -1.442124 0.934902 8 1 0 2.951813 -1.599579 0.003532 9 1 0 2.581326 0.504840 -1.110203 10 1 0 1.053334 2.004226 0.269135 11 1 0 0.290248 1.396054 -1.179255 12 1 0 -1.144173 1.407813 0.930347 13 1 0 -0.111971 0.149949 1.593549 14 1 0 -0.828715 -1.368799 -0.395989 15 1 0 -3.219772 0.511432 0.050160 16 1 0 -3.219795 -1.139299 -0.786031 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4424113 1.9112324 1.6905420 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5316057759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.67D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Gauch 5 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008046 -0.000667 -0.000492 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609085044 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217095 0.000385762 0.000260584 2 6 -0.000947871 0.000376598 -0.000284413 3 6 -0.000056230 -0.001774805 -0.000686083 4 6 0.000038595 -0.000558810 0.001688868 5 6 -0.000250033 0.000905505 -0.000502888 6 6 0.000660459 -0.000229254 0.000065362 7 1 -0.000139599 0.000137602 -0.000137190 8 1 0.000124324 0.000050701 0.000016538 9 1 0.000303883 -0.000157644 0.000013680 10 1 0.000041036 0.000448739 -0.000175923 11 1 -0.000031043 0.000299660 0.000348337 12 1 -0.000043436 0.000383405 -0.000196462 13 1 0.000299945 -0.000179384 -0.000491346 14 1 -0.000349488 -0.000162320 0.000184688 15 1 0.000083275 0.000194406 -0.000074558 16 1 0.000049088 -0.000120159 -0.000029194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774805 RMS 0.000483992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857327 RMS 0.000298799 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 1 2 3 4 DE= -2.55D-06 DEPred=-4.06D-05 R= 6.29D-02 Trust test= 6.29D-02 RLast= 1.46D-01 DXMaxT set to 1.76D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00302 0.00496 0.00633 0.01682 0.01689 Eigenvalues --- 0.03172 0.03194 0.03207 0.03212 0.03609 Eigenvalues --- 0.04080 0.05009 0.05315 0.09549 0.10044 Eigenvalues --- 0.13004 0.13467 0.15757 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16110 0.21326 0.21997 Eigenvalues --- 0.22157 0.23547 0.28551 0.30911 0.32186 Eigenvalues --- 0.34949 0.35139 0.35367 0.35576 0.36412 Eigenvalues --- 0.36657 0.36746 0.36801 0.36901 0.37430 Eigenvalues --- 0.62802 0.67645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.37023851D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49900 0.57378 -0.07277 Iteration 1 RMS(Cart)= 0.01772504 RMS(Int)= 0.00006999 Iteration 2 RMS(Cart)= 0.00011889 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52047 0.00055 0.00025 0.00034 0.00059 2.52107 R2 2.05443 -0.00012 0.00026 -0.00063 -0.00038 2.05406 R3 2.05351 -0.00008 0.00032 -0.00048 -0.00016 2.05335 R4 2.84949 0.00086 0.00242 0.00047 0.00288 2.85237 R5 2.06300 -0.00017 -0.00003 -0.00043 -0.00046 2.06253 R6 2.91089 0.00079 0.00188 0.00080 0.00268 2.91358 R7 2.08300 -0.00047 -0.00071 -0.00049 -0.00121 2.08180 R8 2.07959 -0.00040 -0.00099 -0.00016 -0.00114 2.07845 R9 2.84363 0.00067 0.00171 0.00058 0.00229 2.84592 R10 2.07407 -0.00037 -0.00038 -0.00058 -0.00096 2.07311 R11 2.08079 -0.00060 -0.00105 -0.00042 -0.00148 2.07932 R12 2.51933 0.00080 0.00043 0.00047 0.00090 2.52023 R13 2.05977 -0.00003 0.00007 -0.00050 -0.00043 2.05933 R14 2.05783 -0.00013 0.00009 -0.00043 -0.00033 2.05749 R15 2.05407 -0.00005 0.00035 -0.00045 -0.00010 2.05396 A1 2.13992 0.00017 0.00064 0.00040 0.00104 2.14096 A2 2.11535 0.00001 0.00027 -0.00019 0.00008 2.11543 A3 2.02791 -0.00018 -0.00090 -0.00021 -0.00112 2.02680 A4 2.22539 -0.00002 -0.00090 0.00123 0.00032 2.22572 A5 2.05963 0.00031 0.00165 -0.00021 0.00144 2.06107 A6 1.99784 -0.00028 -0.00072 -0.00096 -0.00168 1.99616 A7 2.04268 -0.00049 -0.00247 0.00124 -0.00123 2.04145 A8 1.88022 0.00023 0.00061 0.00013 0.00074 1.88096 A9 1.89956 0.00001 -0.00059 -0.00058 -0.00116 1.89840 A10 1.89635 0.00018 0.00071 0.00076 0.00146 1.89781 A11 1.90249 0.00010 -0.00068 -0.00079 -0.00147 1.90101 A12 1.83091 0.00002 0.00305 -0.00097 0.00208 1.83298 A13 1.98862 -0.00071 -0.00391 0.00134 -0.00257 1.98605 A14 1.89625 0.00030 0.00069 0.00041 0.00109 1.89734 A15 1.89795 0.00027 0.00098 -0.00006 0.00092 1.89887 A16 1.90352 0.00021 0.00119 -0.00143 -0.00024 1.90328 A17 1.92054 0.00004 -0.00038 0.00017 -0.00020 1.92034 A18 1.85187 -0.00007 0.00184 -0.00055 0.00129 1.85316 A19 2.17567 0.00015 -0.00006 0.00037 0.00031 2.17597 A20 2.03201 -0.00051 -0.00239 0.00002 -0.00236 2.02964 A21 2.07541 0.00036 0.00244 -0.00040 0.00205 2.07746 A22 2.12339 0.00017 0.00063 0.00030 0.00093 2.12433 A23 2.12623 0.00003 0.00033 -0.00011 0.00021 2.12644 A24 2.03355 -0.00019 -0.00096 -0.00018 -0.00114 2.03241 D1 0.02453 0.00001 0.00125 -0.00222 -0.00097 0.02356 D2 3.13732 0.00016 0.00263 0.00050 0.00314 3.14046 D3 -3.11279 -0.00014 -0.00040 -0.00275 -0.00315 -3.11595 D4 0.00000 0.00001 0.00098 -0.00002 0.00096 0.00095 D5 -0.16609 0.00008 -0.01094 0.01299 0.00205 -0.16403 D6 1.97529 0.00016 -0.01125 0.01497 0.00372 1.97902 D7 -2.33173 0.00031 -0.00767 0.01362 0.00595 -2.32578 D8 3.00344 -0.00008 -0.01231 0.01034 -0.00197 3.00147 D9 -1.13836 0.00000 -0.01262 0.01232 -0.00030 -1.13866 D10 0.83780 0.00015 -0.00904 0.01097 0.00193 0.83973 D11 -1.27143 0.00034 0.02395 -0.00099 0.02296 -1.24847 D12 2.88591 0.00033 0.02455 -0.00035 0.02421 2.91012 D13 0.87763 0.00011 0.02149 0.00012 0.02161 0.89923 D14 2.87870 0.00024 0.02434 -0.00267 0.02167 2.90037 D15 0.75286 0.00023 0.02494 -0.00203 0.02291 0.77577 D16 -1.25542 0.00001 0.02187 -0.00156 0.02031 -1.23511 D17 0.89273 0.00007 0.02073 -0.00151 0.01922 0.91195 D18 -1.23312 0.00005 0.02133 -0.00086 0.02046 -1.21265 D19 3.04179 -0.00016 0.01826 -0.00040 0.01786 3.05965 D20 -2.12695 -0.00007 0.00237 -0.00271 -0.00034 -2.12729 D21 0.99913 -0.00007 0.00188 -0.00290 -0.00103 0.99810 D22 -0.00513 -0.00001 0.00147 -0.00234 -0.00086 -0.00599 D23 3.12095 0.00000 0.00098 -0.00253 -0.00155 3.11940 D24 2.01953 0.00005 0.00415 -0.00372 0.00044 2.01996 D25 -1.13758 0.00005 0.00366 -0.00391 -0.00025 -1.13783 D26 -0.00872 -0.00002 -0.00147 0.00054 -0.00093 -0.00965 D27 3.13726 -0.00007 -0.00171 -0.00042 -0.00213 3.13513 D28 -3.13444 -0.00002 -0.00092 0.00073 -0.00019 -3.13463 D29 0.01154 -0.00006 -0.00116 -0.00023 -0.00139 0.01015 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.044463 0.001800 NO RMS Displacement 0.017749 0.001200 NO Predicted change in Energy=-2.476655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046235 1.016512 0.213128 2 6 0 -1.829063 -0.143889 -0.408245 3 6 0 -0.667075 -1.087466 -0.213921 4 6 0 0.508495 -0.581183 0.645646 5 6 0 1.337129 0.482865 -0.024570 6 6 0 2.646462 0.388796 -0.259973 7 1 0 -1.357222 1.427190 0.946672 8 1 0 -2.935656 1.606455 0.009251 9 1 0 -2.571488 -0.486577 -1.131171 10 1 0 -1.058413 -2.015216 0.233008 11 1 0 -0.284553 -1.385825 -1.201020 12 1 0 1.153500 -1.432489 0.896138 13 1 0 0.112902 -0.204754 1.600910 14 1 0 0.805323 1.378609 -0.344548 15 1 0 3.219448 -0.488748 0.035050 16 1 0 3.198880 1.184237 -0.753411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334091 0.000000 3 C 2.551701 1.509409 0.000000 4 C 3.044068 2.601171 1.541798 0.000000 5 C 3.433429 3.250353 2.553160 1.505995 0.000000 6 C 4.758072 4.509552 3.627808 2.516327 1.333647 7 H 1.086960 2.127610 2.854256 2.757731 3.015724 8 H 1.086585 2.112475 3.528948 4.129520 4.418177 9 H 2.083821 1.091446 2.197546 3.557011 4.176323 10 H 3.188662 2.122963 1.101640 2.163775 3.470645 11 H 3.297660 2.134574 1.099866 2.164844 2.739688 12 H 4.086859 3.501084 2.160038 1.097041 2.133074 13 H 2.842411 2.794930 2.163597 1.100328 2.147961 14 H 2.928053 3.043360 2.875159 2.215710 1.089753 15 H 5.479502 5.079656 3.940243 2.780402 2.119130 16 H 5.336062 5.211839 4.516336 3.508880 2.118784 6 7 8 9 10 6 C 0.000000 7 H 4.308565 0.000000 8 H 5.719721 1.844546 0.000000 9 H 5.362114 3.074798 2.411216 0.000000 10 H 4.443917 3.528281 4.085414 2.546983 0.000000 11 H 3.553266 3.698142 4.176941 2.458373 1.746833 12 H 2.623472 3.805791 5.171358 4.345143 2.381569 13 H 3.199079 2.291840 3.886845 3.840526 2.553607 14 H 2.092051 2.519168 3.764572 3.937073 3.914732 15 H 1.088777 5.044580 6.501988 5.907201 4.546360 16 H 1.086911 4.869021 6.196163 6.019258 5.416093 11 12 13 14 15 11 H 0.000000 12 H 2.543275 0.000000 13 H 3.066547 1.756952 0.000000 14 H 3.092486 3.092377 2.602170 0.000000 15 H 3.822387 2.429045 3.490444 3.075568 0.000000 16 H 4.351998 3.708348 4.122545 2.435994 1.849588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039950 -1.027434 0.213167 2 6 0 1.831447 0.140420 -0.397113 3 6 0 0.672806 1.087323 -0.199019 4 6 0 -0.509650 0.577549 0.648961 5 6 0 -1.339602 -0.475532 -0.036768 6 6 0 -2.647213 -0.372886 -0.278078 7 1 0 1.345151 -1.442560 0.938706 8 1 0 2.927713 -1.619353 0.007798 9 1 0 2.579287 0.487200 -1.112468 10 1 0 1.066034 2.008498 0.259697 11 1 0 0.296930 1.397800 -1.184933 12 1 0 -1.152046 1.429184 0.904978 13 1 0 -0.120893 0.189280 1.602290 14 1 0 -0.810236 -1.370344 -0.363331 15 1 0 -3.217709 0.504182 0.023124 16 1 0 -3.200658 -1.160522 -0.782760 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3486358 1.9271787 1.6980370 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6075636066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Gauch 5 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004518 0.000698 0.000670 Ang= 0.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609108702 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110877 0.000033465 -0.000016221 2 6 -0.000174100 0.000176377 0.000015796 3 6 0.000003051 -0.000430232 -0.000158261 4 6 -0.000085595 -0.000162512 0.000480679 5 6 0.000020950 0.000269023 -0.000211066 6 6 0.000062110 -0.000090680 0.000055332 7 1 -0.000056472 -0.000003332 0.000018809 8 1 -0.000000612 0.000016769 -0.000011187 9 1 0.000052470 -0.000116495 0.000033356 10 1 0.000024737 0.000140988 -0.000040250 11 1 0.000019224 0.000122322 0.000034660 12 1 -0.000023960 0.000051273 -0.000082494 13 1 0.000020681 0.000016910 -0.000121468 14 1 -0.000024105 -0.000063050 0.000014668 15 1 0.000031213 0.000038835 -0.000013979 16 1 0.000019531 0.000000340 0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480679 RMS 0.000127160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237617 RMS 0.000058334 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 1 2 3 4 5 DE= -2.37D-05 DEPred=-2.48D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 2.9675D-01 1.9579D-01 Trust test= 9.55D-01 RLast= 6.53D-02 DXMaxT set to 1.96D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00293 0.00567 0.00677 0.01686 0.01724 Eigenvalues --- 0.03172 0.03193 0.03201 0.03234 0.03606 Eigenvalues --- 0.04269 0.04962 0.05316 0.09551 0.10038 Eigenvalues --- 0.12990 0.13496 0.15502 0.15984 0.16000 Eigenvalues --- 0.16000 0.16010 0.16051 0.21314 0.21961 Eigenvalues --- 0.22150 0.23139 0.28551 0.30989 0.31971 Eigenvalues --- 0.34797 0.35164 0.35331 0.35479 0.36410 Eigenvalues --- 0.36655 0.36780 0.36801 0.36916 0.37190 Eigenvalues --- 0.62792 0.67401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.80595920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12595 -0.08046 -0.09086 0.04537 Iteration 1 RMS(Cart)= 0.00259419 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52107 0.00004 0.00012 -0.00009 0.00003 2.52110 R2 2.05406 -0.00002 -0.00007 -0.00001 -0.00008 2.05397 R3 2.05335 0.00001 -0.00003 0.00002 -0.00001 2.05334 R4 2.85237 0.00012 0.00042 -0.00010 0.00032 2.85269 R5 2.06253 -0.00002 -0.00007 -0.00003 -0.00010 2.06243 R6 2.91358 0.00009 0.00041 -0.00013 0.00027 2.91385 R7 2.08180 -0.00014 -0.00016 -0.00031 -0.00047 2.08133 R8 2.07845 -0.00006 -0.00014 -0.00004 -0.00018 2.07827 R9 2.84592 0.00024 0.00036 0.00042 0.00078 2.84670 R10 2.07311 -0.00007 -0.00014 -0.00010 -0.00024 2.07287 R11 2.07932 -0.00011 -0.00019 -0.00017 -0.00035 2.07896 R12 2.52023 0.00011 0.00016 -0.00001 0.00015 2.52038 R13 2.05933 -0.00005 -0.00009 -0.00005 -0.00014 2.05919 R14 2.05749 -0.00002 -0.00005 -0.00004 -0.00009 2.05741 R15 2.05396 0.00001 -0.00002 0.00001 -0.00001 2.05395 A1 2.14096 0.00003 0.00016 0.00005 0.00022 2.14117 A2 2.11543 0.00000 0.00000 -0.00003 -0.00003 2.11539 A3 2.02680 -0.00003 -0.00016 -0.00002 -0.00018 2.02661 A4 2.22572 0.00001 0.00016 -0.00012 0.00004 2.22576 A5 2.06107 0.00011 0.00014 0.00064 0.00078 2.06185 A6 1.99616 -0.00012 -0.00029 -0.00052 -0.00081 1.99535 A7 2.04145 -0.00009 0.00004 -0.00083 -0.00079 2.04066 A8 1.88096 0.00001 -0.00003 0.00014 0.00011 1.88107 A9 1.89840 0.00002 -0.00010 -0.00016 -0.00026 1.89814 A10 1.89781 0.00004 0.00018 0.00021 0.00038 1.89819 A11 1.90101 0.00000 -0.00026 0.00009 -0.00018 1.90084 A12 1.83298 0.00003 0.00020 0.00073 0.00093 1.83391 A13 1.98605 -0.00012 -0.00015 -0.00067 -0.00082 1.98523 A14 1.89734 0.00003 0.00006 0.00003 0.00009 1.89743 A15 1.89887 0.00003 0.00013 0.00003 0.00016 1.89903 A16 1.90328 0.00001 -0.00026 0.00009 -0.00017 1.90311 A17 1.92034 0.00003 0.00010 -0.00010 0.00001 1.92034 A18 1.85316 0.00002 0.00014 0.00072 0.00085 1.85401 A19 2.17597 -0.00004 0.00005 -0.00023 -0.00018 2.17579 A20 2.02964 -0.00003 -0.00027 0.00004 -0.00023 2.02941 A21 2.07746 0.00007 0.00022 0.00020 0.00041 2.07787 A22 2.12433 0.00005 0.00014 0.00023 0.00036 2.12469 A23 2.12644 -0.00001 0.00003 -0.00011 -0.00008 2.12636 A24 2.03241 -0.00004 -0.00016 -0.00012 -0.00028 2.03213 D1 0.02356 -0.00004 -0.00020 -0.00129 -0.00149 0.02207 D2 3.14046 -0.00004 0.00015 -0.00132 -0.00117 3.13929 D3 -3.11595 -0.00001 -0.00036 -0.00023 -0.00059 -3.11653 D4 0.00095 -0.00001 0.00000 -0.00026 -0.00026 0.00069 D5 -0.16403 0.00000 -0.00005 0.00498 0.00493 -0.15910 D6 1.97902 0.00000 0.00019 0.00477 0.00497 1.98398 D7 -2.32578 0.00005 0.00036 0.00562 0.00598 -2.31980 D8 3.00147 0.00000 -0.00039 0.00499 0.00460 3.00607 D9 -1.13866 0.00000 -0.00015 0.00478 0.00463 -1.13403 D10 0.83973 0.00005 0.00001 0.00563 0.00564 0.84537 D11 -1.24847 -0.00002 0.00012 -0.00281 -0.00269 -1.25116 D12 2.91012 0.00003 0.00051 -0.00250 -0.00199 2.90813 D13 0.89923 -0.00003 0.00025 -0.00338 -0.00314 0.89610 D14 2.90037 0.00001 -0.00001 -0.00257 -0.00258 2.89779 D15 0.77577 0.00005 0.00038 -0.00226 -0.00188 0.77389 D16 -1.23511 -0.00001 0.00011 -0.00314 -0.00302 -1.23814 D17 0.91195 -0.00005 -0.00020 -0.00358 -0.00378 0.90816 D18 -1.21265 -0.00001 0.00018 -0.00327 -0.00308 -1.21574 D19 3.05965 -0.00007 -0.00008 -0.00415 -0.00423 3.05542 D20 -2.12729 -0.00001 -0.00005 -0.00233 -0.00238 -2.12968 D21 0.99810 -0.00001 -0.00021 -0.00197 -0.00217 0.99593 D22 -0.00599 -0.00004 -0.00026 -0.00268 -0.00294 -0.00893 D23 3.11940 -0.00004 -0.00042 -0.00231 -0.00273 3.11667 D24 2.01996 0.00001 -0.00019 -0.00182 -0.00201 2.01796 D25 -1.13783 0.00001 -0.00034 -0.00145 -0.00179 -1.13962 D26 -0.00965 0.00000 -0.00011 0.00019 0.00009 -0.00956 D27 3.13513 0.00000 -0.00033 0.00050 0.00017 3.13530 D28 -3.13463 0.00000 0.00006 -0.00018 -0.00012 -3.13476 D29 0.01015 0.00000 -0.00016 0.00012 -0.00004 0.01011 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008077 0.001800 NO RMS Displacement 0.002593 0.001200 NO Predicted change in Energy=-1.087528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045031 1.017049 0.213231 2 6 0 -1.830018 -0.144453 -0.406870 3 6 0 -0.667241 -1.087827 -0.214978 4 6 0 0.507925 -0.581496 0.645372 5 6 0 1.336811 0.482357 -0.025765 6 6 0 2.646763 0.389055 -0.258464 7 1 0 -1.354293 1.428529 0.944636 8 1 0 -2.934909 1.606865 0.011008 9 1 0 -2.574311 -0.488941 -1.126936 10 1 0 -1.057623 -2.016586 0.230070 11 1 0 -0.284514 -1.382880 -1.202887 12 1 0 1.152913 -1.432600 0.896048 13 1 0 0.111896 -0.204255 1.599918 14 1 0 0.804436 1.376742 -0.348336 15 1 0 3.220326 -0.487121 0.039325 16 1 0 3.199306 1.184077 -0.752427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334108 0.000000 3 C 2.551896 1.509579 0.000000 4 C 3.042972 2.600808 1.541943 0.000000 5 C 3.432181 3.250683 2.552940 1.506406 0.000000 6 C 4.757080 4.510901 3.628457 2.516649 1.333728 7 H 1.086917 2.127712 2.854609 2.756378 3.013131 8 H 1.086582 2.112468 3.529129 4.128492 4.417404 9 H 2.084273 1.091393 2.197100 3.556659 4.177663 10 H 3.190329 2.123009 1.101390 2.164001 3.470372 11 H 3.296130 2.134462 1.099772 2.164772 2.737411 12 H 4.085812 3.500685 2.160141 1.096916 2.133218 13 H 2.840215 2.793172 2.163701 1.100141 2.148185 14 H 2.926465 3.042665 2.873625 2.215869 1.089679 15 H 5.478755 5.081583 3.941915 2.780884 2.119376 16 H 5.335116 5.213301 4.516701 3.509220 2.118806 6 7 8 9 10 6 C 0.000000 7 H 4.305393 0.000000 8 H 5.719331 1.844400 0.000000 9 H 5.365141 3.075150 2.411918 0.000000 10 H 4.443901 3.530925 4.086757 2.544702 0.000000 11 H 3.553037 3.695985 4.175729 2.459282 1.747182 12 H 2.623531 3.804537 5.170293 4.344555 2.381394 13 H 3.198618 2.290216 3.884303 3.838293 2.555152 14 H 2.092313 2.516857 3.763613 3.937375 3.913629 15 H 1.088732 5.041472 6.501730 5.910836 4.547141 16 H 1.086905 4.865701 6.195981 6.022782 5.415809 11 12 13 14 15 11 H 0.000000 12 H 2.544444 0.000000 13 H 3.066270 1.757265 0.000000 14 H 3.087326 3.092302 2.602856 0.000000 15 H 3.824837 2.429424 3.489671 3.075840 0.000000 16 H 4.350768 3.708395 4.122268 2.436352 1.849383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038451 -1.028601 0.212905 2 6 0 1.832405 0.140651 -0.395568 3 6 0 0.673173 1.087538 -0.199577 4 6 0 -0.509061 0.577575 0.648862 5 6 0 -1.339428 -0.474812 -0.038329 6 6 0 -2.647637 -0.372572 -0.277007 7 1 0 1.341788 -1.444677 0.936044 8 1 0 2.926553 -1.620509 0.008999 9 1 0 2.582237 0.489353 -1.107816 10 1 0 1.065619 2.009456 0.257712 11 1 0 0.297225 1.395245 -1.186228 12 1 0 -1.151281 1.429027 0.905394 13 1 0 -0.120028 0.187986 1.601323 14 1 0 -0.809638 -1.368206 -0.367830 15 1 0 -3.218567 0.503086 0.027293 16 1 0 -3.201329 -1.159435 -0.782609 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3497230 1.9274633 1.6979388 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6100076718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Gauch 5 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000169 0.000040 0.000132 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.609110191 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009010 -0.000027165 -0.000030169 2 6 -0.000059260 0.000064034 0.000035675 3 6 0.000025348 -0.000077146 -0.000019222 4 6 -0.000006510 -0.000043816 0.000117285 5 6 0.000062535 0.000052041 -0.000049833 6 6 -0.000035314 -0.000012617 0.000036585 7 1 -0.000013959 0.000003046 -0.000002486 8 1 -0.000012981 0.000012353 -0.000014866 9 1 -0.000006171 -0.000025449 -0.000007239 10 1 -0.000007171 0.000017356 -0.000019610 11 1 0.000011858 0.000023304 -0.000002909 12 1 0.000013134 0.000016207 -0.000011053 13 1 0.000004685 -0.000000090 -0.000020038 14 1 -0.000011178 -0.000016527 -0.000007769 15 1 0.000010509 0.000000952 0.000005612 16 1 0.000015466 0.000013518 -0.000009964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117285 RMS 0.000032328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086490 RMS 0.000021620 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 1 2 3 4 5 6 DE= -1.49D-06 DEPred=-1.09D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.2927D-01 5.0671D-02 Trust test= 1.37D+00 RLast= 1.69D-02 DXMaxT set to 1.96D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00211 0.00562 0.00681 0.01687 0.01731 Eigenvalues --- 0.03163 0.03179 0.03197 0.03248 0.03595 Eigenvalues --- 0.04237 0.04899 0.05300 0.09565 0.10056 Eigenvalues --- 0.13008 0.13370 0.15139 0.15996 0.16000 Eigenvalues --- 0.16003 0.16030 0.16068 0.20738 0.21906 Eigenvalues --- 0.22165 0.24337 0.28638 0.30455 0.31447 Eigenvalues --- 0.34999 0.35175 0.35312 0.35510 0.36444 Eigenvalues --- 0.36662 0.36770 0.36802 0.36912 0.38160 Eigenvalues --- 0.62801 0.67704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.31806486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32322 -0.21184 -0.03806 -0.09228 0.01897 Iteration 1 RMS(Cart)= 0.00204361 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52110 -0.00002 0.00005 -0.00010 -0.00005 2.52105 R2 2.05397 0.00000 -0.00011 0.00008 -0.00003 2.05395 R3 2.05334 0.00002 -0.00006 0.00011 0.00005 2.05339 R4 2.85269 0.00009 0.00013 0.00015 0.00028 2.85297 R5 2.06243 0.00001 -0.00008 0.00012 0.00004 2.06247 R6 2.91385 0.00006 0.00016 0.00006 0.00022 2.91407 R7 2.08133 -0.00002 -0.00020 0.00006 -0.00014 2.08119 R8 2.07827 0.00000 -0.00006 0.00007 0.00001 2.07828 R9 2.84670 0.00006 0.00030 -0.00002 0.00028 2.84697 R10 2.07287 -0.00001 -0.00014 0.00009 -0.00005 2.07283 R11 2.07896 -0.00002 -0.00015 0.00004 -0.00011 2.07885 R12 2.52038 -0.00001 0.00011 -0.00013 -0.00002 2.52036 R13 2.05919 -0.00001 -0.00011 0.00009 -0.00002 2.05917 R14 2.05741 0.00001 -0.00008 0.00008 0.00001 2.05741 R15 2.05395 0.00002 -0.00006 0.00012 0.00006 2.05401 A1 2.14117 0.00001 0.00011 -0.00004 0.00007 2.14125 A2 2.11539 0.00000 -0.00004 0.00002 -0.00002 2.11538 A3 2.02661 -0.00001 -0.00007 0.00002 -0.00006 2.02656 A4 2.22576 0.00005 0.00019 0.00009 0.00028 2.22604 A5 2.06185 -0.00001 0.00019 -0.00013 0.00007 2.06192 A6 1.99535 -0.00004 -0.00038 0.00004 -0.00034 1.99501 A7 2.04066 0.00006 -0.00004 0.00016 0.00013 2.04079 A8 1.88107 -0.00004 0.00001 -0.00014 -0.00013 1.88095 A9 1.89814 -0.00002 -0.00013 -0.00012 -0.00025 1.89789 A10 1.89819 0.00000 0.00019 0.00004 0.00024 1.89843 A11 1.90084 -0.00002 -0.00015 0.00002 -0.00013 1.90070 A12 1.83391 0.00001 0.00013 0.00002 0.00015 1.83406 A13 1.98523 -0.00002 -0.00002 -0.00028 -0.00030 1.98493 A14 1.89743 0.00002 0.00005 0.00017 0.00021 1.89765 A15 1.89903 0.00000 0.00003 0.00003 0.00006 1.89909 A16 1.90311 -0.00002 -0.00028 0.00001 -0.00027 1.90284 A17 1.92034 0.00002 0.00006 0.00003 0.00008 1.92042 A18 1.85401 0.00000 0.00018 0.00007 0.00025 1.85427 A19 2.17579 -0.00001 -0.00001 -0.00009 -0.00010 2.17569 A20 2.02941 -0.00001 -0.00003 -0.00002 -0.00005 2.02937 A21 2.07787 0.00002 0.00004 0.00010 0.00014 2.07802 A22 2.12469 0.00001 0.00015 -0.00006 0.00008 2.12477 A23 2.12636 0.00000 -0.00004 0.00004 0.00000 2.12636 A24 2.03213 -0.00001 -0.00010 0.00002 -0.00008 2.03205 D1 0.02207 -0.00001 -0.00077 0.00010 -0.00066 0.02140 D2 3.13929 0.00000 -0.00041 0.00029 -0.00012 3.13917 D3 -3.11653 -0.00001 -0.00048 -0.00016 -0.00064 -3.11718 D4 0.00069 0.00000 -0.00013 0.00003 -0.00010 0.00059 D5 -0.15910 0.00000 0.00314 0.00068 0.00382 -0.15529 D6 1.98398 0.00002 0.00339 0.00074 0.00412 1.98811 D7 -2.31980 0.00000 0.00348 0.00063 0.00411 -2.31569 D8 3.00607 0.00000 0.00280 0.00049 0.00329 3.00936 D9 -1.13403 0.00001 0.00304 0.00055 0.00359 -1.13043 D10 0.84537 0.00000 0.00314 0.00044 0.00358 0.84895 D11 -1.25116 -0.00002 -0.00194 -0.00031 -0.00225 -1.25341 D12 2.90813 0.00000 -0.00161 -0.00026 -0.00186 2.90626 D13 0.89610 -0.00001 -0.00186 -0.00045 -0.00231 0.89379 D14 2.89779 -0.00001 -0.00209 -0.00027 -0.00237 2.89542 D15 0.77389 0.00001 -0.00176 -0.00022 -0.00198 0.77191 D16 -1.23814 -0.00001 -0.00201 -0.00041 -0.00243 -1.24056 D17 0.90816 -0.00002 -0.00227 -0.00033 -0.00260 0.90556 D18 -1.21574 0.00001 -0.00194 -0.00028 -0.00221 -1.21795 D19 3.05542 -0.00001 -0.00219 -0.00047 -0.00266 3.05276 D20 -2.12968 -0.00001 -0.00111 -0.00086 -0.00197 -2.13165 D21 0.99593 -0.00001 -0.00107 -0.00106 -0.00213 0.99380 D22 -0.00893 -0.00001 -0.00127 -0.00083 -0.00209 -0.01102 D23 3.11667 -0.00001 -0.00123 -0.00102 -0.00225 3.11442 D24 2.01796 0.00000 -0.00118 -0.00072 -0.00190 2.01606 D25 -1.13962 -0.00001 -0.00114 -0.00091 -0.00205 -1.14168 D26 -0.00956 0.00000 0.00011 -0.00012 -0.00001 -0.00957 D27 3.13530 -0.00001 0.00002 -0.00021 -0.00019 3.13512 D28 -3.13476 0.00000 0.00007 0.00008 0.00015 -3.13460 D29 0.01011 0.00000 -0.00002 -0.00001 -0.00002 0.01009 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006471 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-2.665647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045305 1.017390 0.213345 2 6 0 -1.831201 -0.144878 -0.405578 3 6 0 -0.667327 -1.087542 -0.215694 4 6 0 0.507937 -0.581588 0.644952 5 6 0 1.337232 0.481953 -0.026508 6 6 0 2.647555 0.388983 -0.257172 7 1 0 -1.353214 1.430198 0.942698 8 1 0 -2.935863 1.606594 0.012196 9 1 0 -2.576933 -0.490762 -1.123512 10 1 0 -1.056776 -2.017377 0.227745 11 1 0 -0.284773 -1.380284 -1.204363 12 1 0 1.152860 -1.432709 0.895627 13 1 0 0.111917 -0.204054 1.599320 14 1 0 0.804729 1.375500 -0.351146 15 1 0 3.221193 -0.486465 0.042616 16 1 0 3.200405 1.183557 -0.751580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334082 0.000000 3 C 2.552183 1.509727 0.000000 4 C 3.043363 2.601133 1.542059 0.000000 5 C 3.433042 3.252011 2.552913 1.506554 0.000000 6 C 4.758069 4.512902 3.629090 2.516704 1.333715 7 H 1.086902 2.127718 2.855053 2.756776 3.012810 8 H 1.086607 2.112456 3.529385 4.128956 4.418784 9 H 2.084307 1.091412 2.197015 3.556984 4.179746 10 H 3.191741 2.122989 1.101318 2.164227 3.470240 11 H 3.295180 2.134414 1.099778 2.164779 2.736086 12 H 4.086167 3.500895 2.160384 1.096892 2.133133 13 H 2.840152 2.792638 2.163804 1.100083 2.148329 14 H 2.927385 3.043459 2.872608 2.215962 1.089668 15 H 5.479665 5.083724 3.943172 2.780938 2.119416 16 H 5.336306 5.215507 4.517125 3.509333 2.118819 6 7 8 9 10 6 C 0.000000 7 H 4.304645 0.000000 8 H 5.720987 1.844378 0.000000 9 H 5.368405 3.075191 2.411963 0.000000 10 H 4.443848 3.533384 4.087860 2.543094 0.000000 11 H 3.553311 3.694624 4.174894 2.460037 1.747229 12 H 2.623284 3.805109 5.170636 4.344599 2.381260 13 H 3.198080 2.290969 3.884118 3.837438 2.556404 14 H 2.092380 2.516692 3.765296 3.938924 3.913046 15 H 1.088735 5.040728 6.503166 5.914232 4.547415 16 H 1.086936 4.864859 6.198072 6.026550 5.415593 11 12 13 14 15 11 H 0.000000 12 H 2.545486 0.000000 13 H 3.066190 1.757367 0.000000 14 H 3.083721 3.092196 2.603708 0.000000 15 H 3.826965 2.429198 3.488650 3.075917 0.000000 16 H 4.350259 3.708177 4.122008 2.436484 1.849366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038663 -1.029095 0.212638 2 6 0 1.833576 0.141158 -0.394176 3 6 0 0.673253 1.087297 -0.199893 4 6 0 -0.509141 0.577371 0.648557 5 6 0 -1.339880 -0.474405 -0.039443 6 6 0 -2.648455 -0.372405 -0.276136 7 1 0 1.340598 -1.446757 0.933485 8 1 0 2.927449 -1.620333 0.009631 9 1 0 2.584893 0.491510 -1.104074 10 1 0 1.064761 2.010120 0.256199 11 1 0 0.297540 1.393111 -1.187228 12 1 0 -1.151303 1.428742 0.905398 13 1 0 -0.120185 0.187096 1.600702 14 1 0 -0.809936 -1.366808 -0.371333 15 1 0 -3.219485 0.502385 0.030478 16 1 0 -3.202426 -1.158599 -0.782540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537903 1.9265441 1.6970616 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5943578797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "Gauch 5 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000035 0.000025 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.609110482 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008629 -0.000009435 -0.000013587 2 6 0.000018197 -0.000005193 0.000002690 3 6 0.000011363 0.000020843 0.000011020 4 6 -0.000007818 0.000012605 -0.000011153 5 6 0.000014461 -0.000011589 -0.000002486 6 6 -0.000011104 0.000013938 0.000004720 7 1 0.000000833 0.000001953 -0.000001108 8 1 -0.000004646 -0.000003049 -0.000006478 9 1 -0.000001162 -0.000007094 -0.000007997 10 1 -0.000005689 -0.000010536 0.000000484 11 1 0.000002670 -0.000007188 -0.000003352 12 1 -0.000001825 -0.000001246 0.000006340 13 1 -0.000004929 -0.000000014 0.000011235 14 1 -0.000007840 0.000001480 -0.000003880 15 1 0.000001395 0.000000597 0.000009592 16 1 0.000004726 0.000003927 0.000003958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020843 RMS 0.000008244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011079 RMS 0.000003997 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 1 2 3 4 5 6 7 DE= -2.91D-07 DEPred=-2.67D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.27D-02 DXMaxT set to 1.96D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00209 0.00551 0.00667 0.01691 0.01739 Eigenvalues --- 0.03176 0.03185 0.03198 0.03257 0.03602 Eigenvalues --- 0.04221 0.04946 0.05308 0.09594 0.10034 Eigenvalues --- 0.13006 0.13342 0.15040 0.15995 0.16000 Eigenvalues --- 0.16013 0.16035 0.16134 0.21079 0.21907 Eigenvalues --- 0.22185 0.23983 0.28823 0.31040 0.32524 Eigenvalues --- 0.34882 0.35149 0.35333 0.35488 0.36417 Eigenvalues --- 0.36657 0.36775 0.36802 0.36930 0.37666 Eigenvalues --- 0.62795 0.68095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.75798381D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05166 -0.05535 -0.00870 0.00840 0.00398 Iteration 1 RMS(Cart)= 0.00028759 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52105 0.00000 -0.00001 0.00000 0.00000 2.52105 R2 2.05395 0.00001 0.00001 0.00001 0.00002 2.05397 R3 2.05339 0.00000 0.00001 0.00000 0.00001 2.05340 R4 2.85297 -0.00001 0.00000 -0.00003 -0.00003 2.85294 R5 2.06247 0.00001 0.00001 0.00001 0.00002 2.06249 R6 2.91407 -0.00001 0.00000 -0.00003 -0.00003 2.91404 R7 2.08119 0.00001 0.00000 0.00002 0.00003 2.08122 R8 2.07828 0.00001 0.00001 0.00001 0.00002 2.07830 R9 2.84697 0.00000 0.00000 0.00001 0.00001 2.84698 R10 2.07283 0.00000 0.00001 0.00000 0.00001 2.07283 R11 2.07885 0.00001 0.00000 0.00002 0.00002 2.07888 R12 2.52036 -0.00001 -0.00001 0.00000 -0.00001 2.52035 R13 2.05917 0.00000 0.00000 0.00001 0.00002 2.05919 R14 2.05741 0.00000 0.00001 0.00001 0.00001 2.05742 R15 2.05401 0.00000 0.00001 0.00000 0.00001 2.05402 A1 2.14125 0.00000 0.00000 -0.00001 -0.00001 2.14124 A2 2.11538 0.00000 0.00000 0.00002 0.00002 2.11539 A3 2.02656 0.00000 0.00000 -0.00001 -0.00001 2.02655 A4 2.22604 0.00000 0.00000 0.00001 0.00002 2.22606 A5 2.06192 0.00000 0.00000 0.00000 -0.00001 2.06192 A6 1.99501 0.00000 0.00000 -0.00001 -0.00001 1.99499 A7 2.04079 0.00000 0.00000 -0.00001 -0.00001 2.04078 A8 1.88095 0.00000 -0.00001 -0.00003 -0.00004 1.88091 A9 1.89789 0.00000 0.00000 -0.00001 -0.00001 1.89788 A10 1.89843 0.00001 0.00000 0.00007 0.00006 1.89849 A11 1.90070 0.00000 0.00000 0.00002 0.00003 1.90073 A12 1.83406 0.00000 0.00001 -0.00004 -0.00004 1.83403 A13 1.98493 -0.00001 -0.00001 -0.00002 -0.00003 1.98490 A14 1.89765 0.00000 0.00000 -0.00001 -0.00001 1.89764 A15 1.89909 0.00000 0.00000 0.00000 0.00000 1.89908 A16 1.90284 0.00000 0.00000 0.00002 0.00002 1.90286 A17 1.92042 0.00001 0.00001 0.00005 0.00005 1.92048 A18 1.85427 0.00000 0.00001 -0.00004 -0.00003 1.85423 A19 2.17569 0.00001 -0.00001 0.00003 0.00003 2.17572 A20 2.02937 -0.00001 0.00001 -0.00005 -0.00005 2.02932 A21 2.07802 0.00000 0.00000 0.00002 0.00002 2.07804 A22 2.12477 -0.00001 0.00000 -0.00003 -0.00003 2.12474 A23 2.12636 0.00001 0.00000 0.00004 0.00004 2.12640 A24 2.03205 0.00000 0.00000 -0.00001 -0.00001 2.03204 D1 0.02140 0.00000 -0.00001 0.00005 0.00004 0.02145 D2 3.13917 0.00000 -0.00002 -0.00001 -0.00003 3.13914 D3 -3.11718 0.00000 0.00000 0.00008 0.00009 -3.11709 D4 0.00059 0.00000 -0.00001 0.00002 0.00001 0.00061 D5 -0.15529 0.00000 0.00005 -0.00003 0.00001 -0.15527 D6 1.98811 0.00000 0.00004 0.00002 0.00006 1.98817 D7 -2.31569 0.00000 0.00004 -0.00005 -0.00001 -2.31570 D8 3.00936 0.00000 0.00006 0.00002 0.00008 3.00944 D9 -1.13043 0.00000 0.00005 0.00008 0.00013 -1.13030 D10 0.84895 0.00000 0.00005 0.00001 0.00006 0.84901 D11 -1.25341 0.00000 -0.00021 0.00003 -0.00018 -1.25359 D12 2.90626 0.00000 -0.00020 0.00002 -0.00018 2.90608 D13 0.89379 0.00000 -0.00021 0.00008 -0.00013 0.89365 D14 2.89542 0.00000 -0.00020 0.00002 -0.00017 2.89525 D15 0.77191 0.00000 -0.00018 0.00002 -0.00017 0.77174 D16 -1.24056 0.00000 -0.00020 0.00007 -0.00013 -1.24069 D17 0.90556 0.00000 -0.00020 0.00003 -0.00018 0.90538 D18 -1.21795 0.00000 -0.00019 0.00002 -0.00017 -1.21812 D19 3.05276 0.00000 -0.00021 0.00008 -0.00013 3.05263 D20 -2.13165 0.00000 -0.00007 -0.00042 -0.00049 -2.13213 D21 0.99380 0.00000 -0.00007 -0.00037 -0.00044 0.99335 D22 -0.01102 0.00000 -0.00008 -0.00043 -0.00050 -0.01153 D23 3.11442 0.00000 -0.00008 -0.00038 -0.00046 3.11396 D24 2.01606 0.00000 -0.00006 -0.00044 -0.00050 2.01556 D25 -1.14168 0.00000 -0.00007 -0.00039 -0.00046 -1.14214 D26 -0.00957 0.00000 0.00000 0.00001 0.00001 -0.00956 D27 3.13512 0.00000 0.00000 0.00004 0.00004 3.13516 D28 -3.13460 0.00000 0.00000 -0.00003 -0.00003 -3.13463 D29 0.01009 0.00000 0.00001 0.00000 0.00000 0.01009 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.564253D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3341 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5097 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0914 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5421 -DE/DX = 0.0 ! ! R7 R(3,10) 1.1013 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5066 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0969 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1001 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3337 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0887 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,7) 122.6845 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.2021 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.1132 -DE/DX = 0.0 ! ! A4 A(1,2,3) 127.5427 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.1394 -DE/DX = 0.0 ! ! A6 A(3,2,9) 114.3055 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.9284 -DE/DX = 0.0 ! ! A8 A(2,3,10) 107.7703 -DE/DX = 0.0 ! ! A9 A(2,3,11) 108.7413 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.772 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.9024 -DE/DX = 0.0 ! ! A12 A(10,3,11) 105.084 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.7283 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7272 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.8097 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.0249 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.0321 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.2416 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.6579 -DE/DX = 0.0 ! ! A20 A(4,5,14) 116.2742 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.0615 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7405 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8314 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4279 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 1.2263 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 179.8613 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.601 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.034 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -8.8972 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 113.9102 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -132.6795 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 172.4235 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -64.7691 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 48.6412 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -71.8152 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 166.5165 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 51.2101 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 165.8956 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 44.2273 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -71.0791 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 51.885 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -69.7834 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 174.9103 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -122.1345 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 56.9405 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -0.6317 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 178.4433 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 115.5118 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -65.4132 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -0.5484 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 179.629 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.5994 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 0.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045305 1.017390 0.213345 2 6 0 -1.831201 -0.144878 -0.405578 3 6 0 -0.667327 -1.087542 -0.215694 4 6 0 0.507937 -0.581588 0.644952 5 6 0 1.337232 0.481953 -0.026508 6 6 0 2.647555 0.388983 -0.257172 7 1 0 -1.353214 1.430198 0.942698 8 1 0 -2.935863 1.606594 0.012196 9 1 0 -2.576933 -0.490762 -1.123512 10 1 0 -1.056776 -2.017377 0.227745 11 1 0 -0.284773 -1.380284 -1.204363 12 1 0 1.152860 -1.432709 0.895627 13 1 0 0.111917 -0.204054 1.599320 14 1 0 0.804729 1.375500 -0.351146 15 1 0 3.221193 -0.486465 0.042616 16 1 0 3.200405 1.183557 -0.751580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334082 0.000000 3 C 2.552183 1.509727 0.000000 4 C 3.043363 2.601133 1.542059 0.000000 5 C 3.433042 3.252011 2.552913 1.506554 0.000000 6 C 4.758069 4.512902 3.629090 2.516704 1.333715 7 H 1.086902 2.127718 2.855053 2.756776 3.012810 8 H 1.086607 2.112456 3.529385 4.128956 4.418784 9 H 2.084307 1.091412 2.197015 3.556984 4.179746 10 H 3.191741 2.122989 1.101318 2.164227 3.470240 11 H 3.295180 2.134414 1.099778 2.164779 2.736086 12 H 4.086167 3.500895 2.160384 1.096892 2.133133 13 H 2.840152 2.792638 2.163804 1.100083 2.148329 14 H 2.927385 3.043459 2.872608 2.215962 1.089668 15 H 5.479665 5.083724 3.943172 2.780938 2.119416 16 H 5.336306 5.215507 4.517125 3.509333 2.118819 6 7 8 9 10 6 C 0.000000 7 H 4.304645 0.000000 8 H 5.720987 1.844378 0.000000 9 H 5.368405 3.075191 2.411963 0.000000 10 H 4.443848 3.533384 4.087860 2.543094 0.000000 11 H 3.553311 3.694624 4.174894 2.460037 1.747229 12 H 2.623284 3.805109 5.170636 4.344599 2.381260 13 H 3.198080 2.290969 3.884118 3.837438 2.556404 14 H 2.092380 2.516692 3.765296 3.938924 3.913046 15 H 1.088735 5.040728 6.503166 5.914232 4.547415 16 H 1.086936 4.864859 6.198072 6.026550 5.415593 11 12 13 14 15 11 H 0.000000 12 H 2.545486 0.000000 13 H 3.066190 1.757367 0.000000 14 H 3.083721 3.092196 2.603708 0.000000 15 H 3.826965 2.429198 3.488650 3.075917 0.000000 16 H 4.350259 3.708177 4.122008 2.436484 1.849366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038663 -1.029095 0.212638 2 6 0 1.833576 0.141158 -0.394176 3 6 0 0.673253 1.087297 -0.199893 4 6 0 -0.509141 0.577371 0.648557 5 6 0 -1.339880 -0.474405 -0.039443 6 6 0 -2.648455 -0.372405 -0.276136 7 1 0 1.340598 -1.446757 0.933485 8 1 0 2.927449 -1.620333 0.009631 9 1 0 2.584893 0.491510 -1.104074 10 1 0 1.064761 2.010120 0.256199 11 1 0 0.297540 1.393111 -1.187228 12 1 0 -1.151303 1.428742 0.905398 13 1 0 -0.120185 0.187096 1.600702 14 1 0 -0.809936 -1.366808 -0.371333 15 1 0 -3.219485 0.502385 0.030478 16 1 0 -3.202426 -1.158599 -0.782540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3537903 1.9265441 1.6970616 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18955 -10.18900 -10.18619 -10.18337 -10.17538 Alpha occ. eigenvalues -- -10.17349 -0.80924 -0.76340 -0.70852 -0.64003 Alpha occ. eigenvalues -- -0.55662 -0.53363 -0.48040 -0.45030 -0.43429 Alpha occ. eigenvalues -- -0.42407 -0.39236 -0.37199 -0.35430 -0.33728 Alpha occ. eigenvalues -- -0.32792 -0.25382 -0.24772 Alpha virt. eigenvalues -- 0.02380 0.02679 0.10230 0.11768 0.13462 Alpha virt. eigenvalues -- 0.14144 0.15382 0.16998 0.18402 0.19469 Alpha virt. eigenvalues -- 0.19838 0.21814 0.22621 0.30035 0.30148 Alpha virt. eigenvalues -- 0.36872 0.39055 0.48382 0.50670 0.53136 Alpha virt. eigenvalues -- 0.56044 0.56215 0.59018 0.60612 0.63608 Alpha virt. eigenvalues -- 0.65300 0.65896 0.67465 0.68682 0.69726 Alpha virt. eigenvalues -- 0.72002 0.77152 0.83186 0.85181 0.86048 Alpha virt. eigenvalues -- 0.86476 0.88242 0.90872 0.91629 0.93629 Alpha virt. eigenvalues -- 0.94459 0.96577 0.97442 1.00623 1.09105 Alpha virt. eigenvalues -- 1.11523 1.13937 1.23824 1.25548 1.38178 Alpha virt. eigenvalues -- 1.41150 1.46496 1.51990 1.56541 1.66728 Alpha virt. eigenvalues -- 1.69857 1.71550 1.79635 1.83292 1.86068 Alpha virt. eigenvalues -- 1.91390 1.96807 1.97629 1.98609 2.07060 Alpha virt. eigenvalues -- 2.12687 2.15389 2.19205 2.22809 2.30631 Alpha virt. eigenvalues -- 2.32561 2.37733 2.41940 2.46023 2.49964 Alpha virt. eigenvalues -- 2.55043 2.58442 2.78951 2.79908 2.89133 Alpha virt. eigenvalues -- 2.90922 4.10525 4.12297 4.19809 4.27696 Alpha virt. eigenvalues -- 4.41471 4.53156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008090 0.693180 -0.046631 -0.006798 -0.001621 0.000167 2 C 0.693180 4.776005 0.390388 -0.041106 -0.002926 0.000210 3 C -0.046631 0.390388 5.058026 0.359057 -0.044387 -0.001664 4 C -0.006798 -0.041106 0.359057 5.032563 0.400712 -0.034780 5 C -0.001621 -0.002926 -0.044387 0.400712 4.773397 0.682699 6 C 0.000167 0.000210 -0.001664 -0.034780 0.682699 5.012916 7 H 0.368376 -0.034798 -0.013342 0.004973 -0.000113 0.000018 8 H 0.366038 -0.023890 0.005573 -0.000027 0.000045 0.000000 9 H -0.047996 0.366040 -0.051683 0.004296 -0.000023 -0.000002 10 H -0.001029 -0.035450 0.358361 -0.030694 0.005041 0.000002 11 H 0.002177 -0.035217 0.360462 -0.038465 -0.002710 0.001417 12 H 0.000183 0.004341 -0.030474 0.365993 -0.040090 -0.006581 13 H 0.003228 -0.006544 -0.043699 0.366032 -0.038227 -0.000149 14 H 0.003186 0.004417 -0.002435 -0.058529 0.368337 -0.044450 15 H -0.000002 0.000003 0.000224 -0.012493 -0.034971 0.367511 16 H 0.000002 0.000002 -0.000127 0.005080 -0.025841 0.366161 7 8 9 10 11 12 1 C 0.368376 0.366038 -0.047996 -0.001029 0.002177 0.000183 2 C -0.034798 -0.023890 0.366040 -0.035450 -0.035217 0.004341 3 C -0.013342 0.005573 -0.051683 0.358361 0.360462 -0.030474 4 C 0.004973 -0.000027 0.004296 -0.030694 -0.038465 0.365993 5 C -0.000113 0.000045 -0.000023 0.005041 -0.002710 -0.040090 6 C 0.000018 0.000000 -0.000002 0.000002 0.001417 -0.006581 7 H 0.571452 -0.044221 0.006123 0.000155 0.000119 -0.000109 8 H -0.044221 0.568197 -0.009172 -0.000163 -0.000145 -0.000002 9 H 0.006123 -0.009172 0.610274 -0.000089 -0.002678 -0.000142 10 H 0.000155 -0.000163 -0.000089 0.599876 -0.038061 -0.004672 11 H 0.000119 -0.000145 -0.002678 -0.038061 0.598038 -0.001581 12 H -0.000109 -0.000002 -0.000142 -0.004672 -0.001581 0.596794 13 H 0.002622 -0.000054 0.000035 -0.002307 0.006163 -0.034658 14 H 0.001089 -0.000018 -0.000051 0.000048 -0.000387 0.005273 15 H 0.000001 0.000000 0.000000 -0.000019 0.000075 0.007360 16 H -0.000002 0.000000 0.000000 0.000003 -0.000051 0.000065 13 14 15 16 1 C 0.003228 0.003186 -0.000002 0.000002 2 C -0.006544 0.004417 0.000003 0.000002 3 C -0.043699 -0.002435 0.000224 -0.000127 4 C 0.366032 -0.058529 -0.012493 0.005080 5 C -0.038227 0.368337 -0.034971 -0.025841 6 C -0.000149 -0.044450 0.367511 0.366161 7 H 0.002622 0.001089 0.000001 -0.000002 8 H -0.000054 -0.000018 0.000000 0.000000 9 H 0.000035 -0.000051 0.000000 0.000000 10 H -0.002307 0.000048 -0.000019 0.000003 11 H 0.006163 -0.000387 0.000075 -0.000051 12 H -0.034658 0.005273 0.007360 0.000065 13 H 0.600515 -0.002136 0.000174 -0.000208 14 H -0.002136 0.593546 0.005935 -0.007882 15 H 0.000174 0.005935 0.578164 -0.044121 16 H -0.000208 -0.007882 -0.044121 0.569594 Mulliken charges: 1 1 C -0.340548 2 C -0.054655 3 C -0.297648 4 C -0.315814 5 C -0.039321 6 C -0.343474 7 H 0.137658 8 H 0.137838 9 H 0.125068 10 H 0.148996 11 H 0.150843 12 H 0.138298 13 H 0.149215 14 H 0.134059 15 H 0.132160 16 H 0.137325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065052 2 C 0.070413 3 C 0.002191 4 C -0.028301 5 C 0.094738 6 C -0.073989 Electronic spatial extent (au): = 761.3091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2385 Y= 0.4139 Z= -0.0132 Tot= 0.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9530 YY= -36.7322 ZZ= -39.1323 XY= -0.4371 XZ= -0.6071 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0138 YY= 1.2070 ZZ= -1.1931 XY= -0.4371 XZ= -0.6071 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0996 YYY= 0.5466 ZZZ= 0.6257 XYY= 0.8125 XXY= -0.5480 XXZ= -5.5695 XZZ= 1.5101 YZZ= 0.8280 YYZ= 0.2190 XYZ= -3.4765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -724.7248 YYYY= -201.4331 ZZZZ= -97.9645 XXXY= -9.5904 XXXZ= -5.8474 YYYX= -0.6933 YYYZ= 1.6677 ZZZX= -2.1567 ZZZY= -1.7238 XXYY= -149.1427 XXZZ= -146.9062 YYZZ= -49.7898 XXYZ= 5.3716 YYXZ= 3.1885 ZZXY= 1.8088 N-N= 2.175943578797D+02 E-N=-9.771703392566D+02 KE= 2.322161086714D+02 1\1\GINC-DYN1210-120\FOpt\RB3LYP\6-31G(d)\C6H10\LX1311\26-Nov-2013\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\Ant opt\\0,1\C,-2.0453051535,1 .0173903465,0.2133445119\C,-1.8312011814,-0.1448783691,-0.4055784753\C ,-0.6673272587,-1.0875424194,-0.2156940094\C,0.5079369335,-0.581587538 5,0.644951531\C,1.3372315124,0.4819528658,-0.0265078607\C,2.6475548357 ,0.3889831659,-0.2571722737\H,-1.3532138352,1.43019771,0.9426975923\H, -2.9358634431,1.6065940548,0.0121960048\H,-2.5769328855,-0.4907621746, -1.1235118802\H,-1.0567759956,-2.017377053,0.2277448082\H,-0.284772687 ,-1.3802838676,-1.2043632911\H,1.1528604961,-1.4327087369,0.8956270649 \H,0.1119172247,-0.2040541872,1.5993198332\H,0.8047287164,1.3755001423 ,-0.3511461794\H,3.2211929077,-0.4864652851,0.0426162822\H,3.200404683 5,1.183557316,-0.7515795786\\Version=EM64M-G09RevD.01\State=1-A\HF=-23 4.6091105\RMSD=6.811e-09\RMSF=8.244e-06\Dipole=-0.0930163,-0.1632354,- 0.007559\Quadrupole=-0.0120108,0.8938439,-0.8818331,-0.334571,0.452333 ,0.0238538\PG=C01 [X(C6H10)]\\@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 5 minutes 34.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 13:57:07 2013.