Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81129/Gau-30883.inp" -scrdir="/home/scan-user-1/run/81129/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30884. 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: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5467521.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- lowest energy conformer ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.54199 5.14214 -4.93344 H -6.47081 6.01132 -4.31347 H -6.13942 5.35995 -5.9006 C -5.74637 3.98898 -4.29405 H -5.81915 3.11924 -4.91305 C -6.26201 3.26465 -3.03665 H -5.90503 3.76883 -2.163 H -7.33201 3.26669 -3.03744 C -5.75144 1.81175 -3.03552 H -6.40874 1.20226 -3.61979 H -4.76765 1.7791 -3.45502 C -5.71077 1.28307 -1.58968 H -5.42538 0.25184 -1.59489 C -4.68683 2.09496 -0.77484 H -5.14304 2.99843 -0.42769 H -3.8475 2.33421 -1.39385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.2122 estimate D2E/DX2 ! ! A6 A(5,4,6) 93.8561 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 72.5739 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -167.4261 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -88.9904 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 31.0096 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 151.0096 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 155.4486 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -84.5514 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 35.4485 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -84.6189 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 35.3811 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 155.3811 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 155.3811 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -84.6189 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 35.3811 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 35.3811 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 155.3811 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -84.6189 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 175.8567 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -64.1433 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.8567 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 175.8567 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -64.1433 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 55.8567 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 83.0439 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -36.9561 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -156.9561 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 83.0439 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.541990 5.142141 -4.933441 2 1 0 -6.470809 6.011319 -4.313472 3 1 0 -6.139416 5.359954 -5.900598 4 6 0 -5.746372 3.988983 -4.294053 5 1 0 -5.819152 3.119241 -4.913046 6 6 0 -6.262012 3.264652 -3.036650 7 1 0 -5.905032 3.768833 -2.162998 8 1 0 -7.332009 3.266685 -3.037441 9 6 0 -5.751438 1.811754 -3.035516 10 1 0 -6.408736 1.202264 -3.619794 11 1 0 -4.767646 1.779099 -3.455022 12 6 0 -5.710774 1.283066 -1.589682 13 1 0 -5.425385 0.251841 -1.594894 14 6 0 -4.686832 2.094958 -0.774835 15 1 0 -5.143036 2.998435 -0.427694 16 1 0 -3.847502 2.334210 -1.393854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024609 2.469538 1.070000 0.000000 6 C 2.683499 3.036124 3.550706 1.540000 1.933425 7 H 3.157063 3.158067 4.068937 2.148263 2.827032 8 H 2.781417 3.146893 3.741887 2.148263 2.414203 9 C 3.913894 4.448260 4.577002 2.514809 2.288936 10 H 4.155245 4.859224 4.749841 2.942644 2.386402 11 H 4.079715 4.642132 4.548090 2.558410 2.242205 12 C 5.173404 5.509361 5.948844 3.825817 3.798426 13 H 6.025591 6.454082 6.718761 4.621117 4.403087 14 C 5.479137 5.571572 6.248491 4.134591 4.410906 15 H 5.182114 5.093105 6.043362 4.036574 4.537633 16 H 5.260553 5.378386 5.892261 3.841241 4.109549 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.993869 2.335253 1.070000 0.000000 11 H 2.148263 2.630972 2.993869 1.070000 1.747303 12 C 2.514809 2.558411 2.942644 1.540000 2.148263 13 H 3.443202 3.594724 3.847785 2.148263 2.443462 14 C 2.994191 2.492562 3.672777 2.514809 3.443203 15 H 2.851251 2.045833 3.416774 2.929010 3.875271 16 H 3.065022 2.623577 3.963922 2.567681 3.577154 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.495038 1.070000 0.000000 14 C 2.699944 1.540000 2.148263 0.000000 15 H 3.285180 2.148263 2.997641 1.070000 0.000000 16 H 2.324484 2.148263 2.620380 1.070000 1.747303 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 3.029161 0.233468 -0.135663 2 1 0 3.149347 1.271935 -0.363788 3 1 0 3.764964 -0.061294 0.583092 4 6 0 1.622023 -0.005560 0.442634 5 1 0 1.501148 -1.044342 0.668955 6 6 0 0.370742 0.051529 -0.453266 7 1 0 0.001109 1.055117 -0.486147 8 1 0 0.625425 -0.267344 -1.442385 9 6 0 -0.715098 -0.876862 0.121750 10 1 0 -0.549771 -1.875921 -0.223862 11 1 0 -0.671488 -0.857436 1.190684 12 6 0 -2.101650 -0.395311 -0.344278 13 1 0 -2.849887 -1.080869 -0.005087 14 6 0 -2.382858 1.001689 0.239601 15 1 0 -1.921710 1.745161 -0.376428 16 1 0 -1.983051 1.061275 1.230309 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8814753 1.5415576 1.4370927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3416709556 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722894. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.339342232 A.U. after 20 cycles NFock= 20 Conv=0.10D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20886 -11.20836 -11.19840 -11.19538 -11.18126 Alpha occ. eigenvalues -- -11.17370 -1.10883 -1.02600 -0.95035 -0.88313 Alpha occ. eigenvalues -- -0.78388 -0.76614 -0.65041 -0.61158 -0.58918 Alpha occ. eigenvalues -- -0.56931 -0.55538 -0.53477 -0.48881 -0.46456 Alpha occ. eigenvalues -- -0.45884 -0.34712 -0.26050 Alpha virt. eigenvalues -- 0.00846 0.07493 0.27666 0.28762 0.29501 Alpha virt. eigenvalues -- 0.31410 0.32395 0.34357 0.35734 0.36667 Alpha virt. eigenvalues -- 0.38612 0.42048 0.42650 0.43240 0.44705 Alpha virt. eigenvalues -- 0.49570 0.50039 0.89677 0.91585 0.94904 Alpha virt. eigenvalues -- 0.96396 0.98483 1.00280 1.01116 1.02021 Alpha virt. eigenvalues -- 1.02593 1.03094 1.05522 1.06713 1.09864 Alpha virt. eigenvalues -- 1.14261 1.15221 1.23055 1.25874 1.30294 Alpha virt. eigenvalues -- 1.35618 1.35984 1.37739 1.39328 1.40896 Alpha virt. eigenvalues -- 1.43009 1.45540 1.46202 1.49123 1.53749 Alpha virt. eigenvalues -- 1.82099 1.89010 2.06967 2.18617 2.29516 Alpha virt. eigenvalues -- 2.58273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341834 0.366457 0.368761 0.459499 -0.050773 -0.061602 2 H 0.366457 0.512157 -0.038848 -0.054654 0.003626 -0.001943 3 H 0.368761 -0.038848 0.502014 -0.046977 -0.003668 0.003023 4 C 0.459499 -0.054654 -0.046977 5.444408 0.375885 0.215349 5 H -0.050773 0.003626 -0.003668 0.375885 0.565138 -0.111773 6 C -0.061602 -0.001943 0.003023 0.215349 -0.111773 5.635249 7 H 0.000571 0.000680 -0.000065 -0.048375 0.005728 0.369776 8 H -0.006911 0.000305 0.000044 -0.036725 0.003044 0.391941 9 C 0.003407 -0.000046 -0.000082 -0.073756 -0.008555 0.198546 10 H -0.000050 0.000001 0.000000 -0.001263 0.002277 -0.032389 11 H 0.000093 0.000001 0.000001 0.002449 0.001254 -0.052636 12 C -0.000055 0.000001 0.000000 0.004447 0.000239 -0.077908 13 H 0.000000 0.000000 0.000000 -0.000107 -0.000007 0.004299 14 C -0.000004 0.000000 0.000000 -0.000993 -0.000023 -0.009374 15 H 0.000001 0.000000 0.000000 -0.000085 -0.000005 -0.001090 16 H 0.000000 0.000000 0.000000 0.000248 0.000023 0.001029 7 8 9 10 11 12 1 C 0.000571 -0.006911 0.003407 -0.000050 0.000093 -0.000055 2 H 0.000680 0.000305 -0.000046 0.000001 0.000001 0.000001 3 H -0.000065 0.000044 -0.000082 0.000000 0.000001 0.000000 4 C -0.048375 -0.036725 -0.073756 -0.001263 0.002449 0.004447 5 H 0.005728 0.003044 -0.008555 0.002277 0.001254 0.000239 6 C 0.369776 0.391941 0.198546 -0.032389 -0.052636 -0.077908 7 H 0.492996 -0.018762 -0.048818 0.003247 -0.001310 -0.007711 8 H -0.018762 0.444021 -0.043969 -0.003585 0.002767 0.001450 9 C -0.048818 -0.043969 5.580735 0.363023 0.401846 0.237922 10 H 0.003247 -0.003585 0.363023 0.502028 -0.035168 -0.039075 11 H -0.001310 0.002767 0.401846 -0.035168 0.505910 -0.052440 12 C -0.007711 0.001450 0.237922 -0.039075 -0.052440 5.577174 13 H 0.000307 -0.000065 -0.063267 0.000137 -0.002650 0.373577 14 C 0.009746 -0.000170 -0.102059 0.005638 -0.018519 0.356068 15 H 0.004213 0.000045 -0.000288 -0.000058 -0.000223 -0.065283 16 H -0.001604 -0.000007 0.009832 -0.000357 0.003282 -0.058786 13 14 15 16 1 C 0.000000 -0.000004 0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000107 -0.000993 -0.000085 0.000248 5 H -0.000007 -0.000023 -0.000005 0.000023 6 C 0.004299 -0.009374 -0.001090 0.001029 7 H 0.000307 0.009746 0.004213 -0.001604 8 H -0.000065 -0.000170 0.000045 -0.000007 9 C -0.063267 -0.102059 -0.000288 0.009832 10 H 0.000137 0.005638 -0.000058 -0.000357 11 H -0.002650 -0.018519 -0.000223 0.003282 12 C 0.373577 0.356068 -0.065283 -0.058786 13 H 0.527767 -0.058129 0.003553 -0.001250 14 C -0.058129 5.551254 0.373803 0.348530 15 H 0.003553 0.373803 0.533030 -0.042171 16 H -0.001250 0.348530 -0.042171 0.493235 Mulliken charges: 1 1 C -0.421228 2 H 0.212263 3 H 0.215797 4 C -0.239353 5 H 0.217589 6 C -0.470497 7 H 0.239382 8 H 0.266577 9 C -0.454471 10 H 0.235594 11 H 0.245344 12 C -0.249621 13 H 0.215834 14 C -0.455768 15 H 0.194559 16 H 0.247996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006832 4 C -0.021764 6 C 0.035462 9 C 0.026468 12 C -0.033786 14 C -0.013212 Electronic spatial extent (au): = 857.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0722 Y= -0.7175 Z= 0.6291 Tot= 1.4353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0854 YY= -39.3134 ZZ= -40.6318 XY= 3.2998 XZ= -0.5900 YZ= -0.8960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0752 YY= 2.6968 ZZ= 1.3784 XY= 3.2998 XZ= -0.5900 YZ= -0.8960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.7598 YYY= -2.1566 ZZZ= 1.1264 XYY= 2.9409 XXY= -6.0030 XXZ= 4.5822 XZZ= -0.6375 YZZ= -0.5661 YYZ= -0.9918 XYZ= -0.6882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.5855 YYYY= -160.4155 ZZZZ= -86.8575 XXXY= 51.5082 XXXZ= 16.9835 YYYX= 10.4924 YYYZ= -2.5010 ZZZX= -6.4019 ZZZY= -0.2155 XXYY= -198.4049 XXZZ= -189.6055 YYZZ= -42.3653 XXYZ= -9.3212 YYXZ= 0.0564 ZZXY= -0.8374 N-N= 2.113416709556D+02 E-N=-9.597599927894D+02 KE= 2.308274681281D+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 0.137866951 -0.063526167 0.063286828 2 1 -0.028617697 0.011418720 0.006906958 3 1 -0.017283545 -0.002112942 -0.018646833 4 6 -0.149473254 0.032195276 -0.055251357 5 1 0.035303593 0.004295271 -0.038860372 6 6 0.027712737 0.024420579 0.013192876 7 1 -0.002983248 0.002022602 0.010745293 8 1 -0.006278293 0.002168900 -0.000166981 9 6 -0.068887937 0.025063923 0.022699884 10 1 -0.003321299 -0.004449584 -0.010404700 11 1 0.011508249 -0.007429708 0.003182734 12 6 0.118053762 0.018947510 0.033893963 13 1 0.005532171 -0.010868328 -0.006404273 14 6 -0.105675562 -0.012955056 -0.049416731 15 1 0.001695779 0.014840953 -0.005699256 16 1 0.044847593 -0.034031948 0.030941967 ------------------------------------------------------------------- Cartesian Forces: Max 0.149473254 RMS 0.045559778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109514816 RMS 0.026740105 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02790 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11886 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.24016 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.62107524D-01 EMin= 2.36824106D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.11876450 RMS(Int)= 0.00993168 Iteration 2 RMS(Cart)= 0.01053959 RMS(Int)= 0.00181055 Iteration 3 RMS(Cart)= 0.00019793 RMS(Int)= 0.00180144 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00180144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01137 0.00000 0.01243 0.01243 2.03444 R2 2.02201 0.00992 0.00000 0.01085 0.01085 2.03285 R3 2.91018 -0.10951 0.00000 -0.14305 -0.14305 2.76713 R4 2.02201 0.01659 0.00000 0.01813 0.01813 2.04014 R5 2.91018 0.01898 0.00000 0.02479 0.02479 2.93497 R6 2.02201 0.00873 0.00000 0.00955 0.00955 2.03155 R7 2.02201 0.00628 0.00000 0.00687 0.00687 2.02888 R8 2.91018 0.01152 0.00000 0.01505 0.01505 2.92523 R9 2.02201 0.01026 0.00000 0.01121 0.01121 2.03322 R10 2.02201 0.00956 0.00000 0.01045 0.01045 2.03246 R11 2.91018 0.01308 0.00000 0.01708 0.01708 2.92726 R12 2.02201 0.01198 0.00000 0.01310 0.01310 2.03511 R13 2.91018 -0.06906 0.00000 -0.09020 -0.09020 2.81998 R14 2.02201 0.00996 0.00000 0.01089 0.01089 2.03290 R15 2.02201 0.00967 0.00000 0.01057 0.01057 2.03258 A1 1.91063 0.00153 0.00000 0.02310 0.01751 1.92814 A2 1.91063 0.03653 0.00000 0.07642 0.07301 1.98364 A3 1.91063 0.02603 0.00000 0.05738 0.05392 1.96455 A4 1.91063 -0.01194 0.00000 -0.00781 -0.01180 1.89884 A5 2.11555 0.01576 0.00000 0.03147 0.03012 2.14567 A6 1.63810 0.04062 0.00000 0.10110 0.09948 1.73758 A7 1.91063 0.00342 0.00000 0.01012 0.01012 1.92075 A8 1.91063 -0.00649 0.00000 -0.01287 -0.01285 1.89778 A9 1.91063 0.00810 0.00000 0.01342 0.01340 1.92403 A10 1.91063 -0.00103 0.00000 -0.00494 -0.00493 1.90570 A11 1.91063 -0.00428 0.00000 -0.00633 -0.00644 1.90420 A12 1.91063 0.00027 0.00000 0.00060 0.00063 1.91126 A13 1.91063 -0.01109 0.00000 -0.01624 -0.01631 1.89433 A14 1.91063 -0.00097 0.00000 0.00326 0.00354 1.91417 A15 1.91063 0.03196 0.00000 0.05049 0.05050 1.96114 A16 1.91063 0.00284 0.00000 -0.00103 -0.00126 1.90937 A17 1.91063 -0.00552 0.00000 -0.00559 -0.00566 1.90497 A18 1.91063 -0.01724 0.00000 -0.03090 -0.03119 1.87944 A19 1.91063 0.00089 0.00000 0.02743 0.02536 1.93599 A20 1.91063 0.08497 0.00000 0.13226 0.12966 2.04029 A21 1.91063 -0.02622 0.00000 -0.02808 -0.03318 1.87746 A22 1.91063 0.00694 0.00000 0.02301 0.01963 1.93026 A23 1.91063 0.05500 0.00000 0.11019 0.10701 2.01764 A24 1.91063 0.00266 0.00000 0.02567 0.02034 1.93098 D1 3.13965 0.00445 0.00000 0.01012 0.00752 -3.13601 D2 1.26665 -0.04811 0.00000 -0.13269 -0.13415 1.13250 D3 -1.04914 0.04463 0.00000 0.12034 0.12180 -0.92734 D4 -2.92214 -0.00793 0.00000 -0.02247 -0.01987 -2.94201 D5 -1.55318 0.01281 0.00000 0.04596 0.04728 -1.50590 D6 0.54122 0.00967 0.00000 0.03823 0.03950 0.58072 D7 2.63561 0.01099 0.00000 0.03930 0.04049 2.67611 D8 2.71309 -0.00690 0.00000 -0.02710 -0.02831 2.68478 D9 -1.47570 -0.01004 0.00000 -0.03484 -0.03609 -1.51179 D10 0.61869 -0.00872 0.00000 -0.03377 -0.03509 0.58360 D11 -1.47688 0.00745 0.00000 0.01938 0.01934 -1.45754 D12 0.61752 0.00355 0.00000 0.01018 0.01004 0.62756 D13 2.71191 0.00142 0.00000 0.00525 0.00538 2.71729 D14 2.71191 0.00091 0.00000 0.00264 0.00263 2.71454 D15 -1.47688 -0.00298 0.00000 -0.00656 -0.00667 -1.48355 D16 0.61752 -0.00511 0.00000 -0.01149 -0.01133 0.60618 D17 0.61752 0.00463 0.00000 0.01221 0.01218 0.62970 D18 2.71191 0.00073 0.00000 0.00300 0.00288 2.71479 D19 -1.47688 -0.00140 0.00000 -0.00193 -0.00178 -1.47866 D20 3.06928 -0.01254 0.00000 -0.03650 -0.03775 3.03153 D21 -1.11951 0.00793 0.00000 0.02690 0.02867 -1.09084 D22 0.97488 -0.01516 0.00000 -0.04411 -0.04558 0.92930 D23 3.06928 0.00531 0.00000 0.01928 0.02085 3.09013 D24 -1.11951 -0.00471 0.00000 -0.02051 -0.02233 -1.14184 D25 0.97488 0.01576 0.00000 0.04289 0.04410 1.01898 D26 1.44939 -0.03125 0.00000 -0.11051 -0.10789 1.34150 D27 -0.64500 -0.07244 0.00000 -0.22352 -0.22475 -0.86976 D28 -2.73940 0.00582 0.00000 -0.01312 -0.01189 -2.75129 D29 1.44939 -0.03537 0.00000 -0.12613 -0.12875 1.32064 Item Value Threshold Converged? Maximum Force 0.109515 0.000450 NO RMS Force 0.026740 0.000300 NO Maximum Displacement 0.604995 0.001800 NO RMS Displacement 0.121823 0.001200 NO Predicted change in Energy=-8.458343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.540366 5.131378 -4.982671 2 1 0 -6.560833 6.018442 -4.372981 3 1 0 -6.190679 5.363539 -5.973144 4 6 0 -5.808845 4.017767 -4.375272 5 1 0 -5.832692 3.176151 -5.051026 6 6 0 -6.272759 3.314174 -3.070695 7 1 0 -5.893097 3.839975 -2.213300 8 1 0 -7.345949 3.317512 -3.039987 9 6 0 -5.759241 1.854234 -3.037958 10 1 0 -6.440415 1.239361 -3.599710 11 1 0 -4.781857 1.804087 -3.484021 12 6 0 -5.647067 1.301084 -1.595403 13 1 0 -5.394387 0.254247 -1.603467 14 6 0 -4.688825 1.988772 -0.681224 15 1 0 -5.102309 2.917118 -0.328426 16 1 0 -3.698818 2.139593 -1.073705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076580 0.000000 3 H 1.075740 1.768172 0.000000 4 C 1.464304 2.137334 2.123699 0.000000 5 H 2.080477 3.011404 2.400651 1.079597 0.000000 6 C 2.651319 3.015294 3.553990 1.553119 2.033327 7 H 3.123474 3.139396 4.067705 2.170905 2.914961 8 H 2.777246 3.112604 3.758229 2.153145 2.520755 9 C 3.889953 4.445837 4.595289 2.543962 2.409419 10 H 4.131630 4.842734 4.764914 2.952951 2.495356 11 H 4.050823 4.660021 4.566203 2.597963 2.332878 12 C 5.190637 5.550078 5.996971 3.890270 3.935944 13 H 6.043070 6.500520 6.770010 4.692415 4.540408 14 C 5.639736 5.776827 6.453607 4.360878 4.670490 15 H 5.350976 5.301313 6.247589 4.252950 4.785761 16 H 5.683765 5.841389 6.372418 4.345124 4.631086 6 7 8 9 10 6 C 0.000000 7 H 1.075051 0.000000 8 H 1.073635 1.751330 0.000000 9 C 1.547966 2.154332 2.158432 0.000000 10 H 2.147747 2.997480 2.334950 1.075934 0.000000 11 H 2.161942 2.644697 3.010347 1.075531 1.755880 12 C 2.573035 2.624556 3.006493 1.549039 2.156491 13 H 3.505347 3.671247 3.905865 2.179643 2.459596 14 C 3.158340 2.687840 3.793366 2.591927 3.485290 15 H 3.007931 2.242713 3.542146 2.983764 3.912377 16 H 3.463060 3.000807 4.307590 2.860955 3.835033 11 12 13 14 15 11 H 0.000000 12 C 2.137399 0.000000 13 H 2.512704 1.076931 0.000000 14 C 2.810415 1.492269 2.087326 0.000000 15 H 3.361444 2.124514 2.966804 1.075762 0.000000 16 H 2.663675 2.184249 2.590393 1.075594 1.769117 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 3.043971 0.269757 -0.090343 2 1 0 3.184543 1.299938 -0.369610 3 1 0 3.820984 -0.047019 0.582799 4 6 0 1.703557 -0.022532 0.421558 5 1 0 1.651007 -1.069078 0.681382 6 6 0 0.423266 0.091286 -0.450267 7 1 0 0.052103 1.100031 -0.430135 8 1 0 0.669642 -0.173966 -1.461025 9 6 0 -0.673486 -0.862763 0.081827 10 1 0 -0.498139 -1.844525 -0.321941 11 1 0 -0.627244 -0.904593 1.155549 12 6 0 -2.098670 -0.399321 -0.310085 13 1 0 -2.833700 -1.132875 -0.024758 14 6 0 -2.549451 0.920338 0.221106 15 1 0 -2.099571 1.725066 -0.333226 16 1 0 -2.414749 1.066434 1.278184 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3665471 1.4667194 1.3752131 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6488832912 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.014249 0.002894 -0.010252 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722717. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.425273274 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0029 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 0.123484401 -0.039221413 0.055284292 2 1 -0.026133387 0.002578997 0.003513723 3 1 -0.017802054 -0.005109972 -0.011348072 4 6 -0.134386212 0.015617664 -0.049060679 5 1 0.032736306 0.005033712 -0.020122213 6 6 0.028400931 0.020213318 0.006899311 7 1 -0.001453975 0.001944410 0.006971851 8 1 -0.004056509 0.001278606 0.000780506 9 6 -0.061520245 0.021478489 0.022277936 10 1 -0.000029568 -0.003255720 -0.007345412 11 1 0.007038776 -0.005509586 0.004530955 12 6 0.116818505 0.007328976 0.040731104 13 1 0.004005394 -0.006249141 -0.015405898 14 6 -0.098302179 0.010433647 -0.065179365 15 1 0.007001057 0.014585349 -0.008804563 16 1 0.024198759 -0.041147336 0.036276525 ------------------------------------------------------------------- Cartesian Forces: Max 0.134386212 RMS 0.041602985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091175523 RMS 0.021704805 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.59D-02 DEPred=-8.46D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 5.0454D-01 1.3901D+00 Trust test= 1.02D+00 RLast= 4.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18264533 RMS(Int)= 0.04083395 Iteration 2 RMS(Cart)= 0.06083635 RMS(Int)= 0.01144214 Iteration 3 RMS(Cart)= 0.00535591 RMS(Int)= 0.01029226 Iteration 4 RMS(Cart)= 0.00008218 RMS(Int)= 0.01029205 Iteration 5 RMS(Cart)= 0.00000257 RMS(Int)= 0.01029205 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.01029205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03444 0.00461 0.02487 0.00000 0.02487 2.05931 R2 2.03285 0.00356 0.02169 0.00000 0.02169 2.05455 R3 2.76713 -0.09118 -0.28609 0.00000 -0.28609 2.48104 R4 2.04014 0.00795 0.03627 0.00000 0.03627 2.07641 R5 2.93497 0.00209 0.04958 0.00000 0.04958 2.98455 R6 2.03155 0.00600 0.01909 0.00000 0.01909 2.05064 R7 2.02888 0.00408 0.01374 0.00000 0.01374 2.04261 R8 2.92523 0.00209 0.03011 0.00000 0.03011 2.95534 R9 2.03322 0.00571 0.02243 0.00000 0.02243 2.05565 R10 2.03246 0.00477 0.02090 0.00000 0.02090 2.05336 R11 2.92726 -0.00227 0.03416 0.00000 0.03416 2.96142 R12 2.03511 0.00713 0.02620 0.00000 0.02620 2.06130 R13 2.81998 -0.07362 -0.18040 0.00000 -0.18040 2.63958 R14 2.03290 0.00701 0.02178 0.00000 0.02178 2.05467 R15 2.03258 0.00327 0.02114 0.00000 0.02114 2.05372 A1 1.92814 0.00059 0.03501 0.00000 0.00555 1.93369 A2 1.98364 0.02637 0.14601 0.00000 0.12253 2.10617 A3 1.96455 0.01874 0.10784 0.00000 0.08395 2.04850 A4 1.89884 -0.00360 -0.02359 0.00000 -0.04540 1.85344 A5 2.14567 0.00875 0.06023 0.00000 0.04832 2.19399 A6 1.73758 0.02599 0.19896 0.00000 0.18993 1.92751 A7 1.92075 0.00292 0.02023 0.00000 0.02018 1.94093 A8 1.89778 -0.00314 -0.02570 0.00000 -0.02558 1.87220 A9 1.92403 0.00247 0.02679 0.00000 0.02663 1.95066 A10 1.90570 -0.00115 -0.00986 0.00000 -0.00980 1.89590 A11 1.90420 -0.00192 -0.01287 0.00000 -0.01348 1.89072 A12 1.91126 0.00079 0.00126 0.00000 0.00145 1.91271 A13 1.89433 -0.00364 -0.03261 0.00000 -0.03300 1.86133 A14 1.91417 0.00126 0.00708 0.00000 0.00861 1.92278 A15 1.96114 0.01410 0.10101 0.00000 0.10092 2.06205 A16 1.90937 0.00046 -0.00252 0.00000 -0.00385 1.90553 A17 1.90497 -0.00129 -0.01132 0.00000 -0.01179 1.89318 A18 1.87944 -0.01108 -0.06238 0.00000 -0.06392 1.81553 A19 1.93599 -0.00400 0.05072 0.00000 0.03667 1.97266 A20 2.04029 0.05418 0.25932 0.00000 0.24275 2.28304 A21 1.87746 -0.01301 -0.06635 0.00000 -0.09197 1.78549 A22 1.93026 0.00676 0.03926 0.00000 0.01458 1.94484 A23 2.01764 0.03869 0.21401 0.00000 0.19117 2.20881 A24 1.93098 -0.00084 0.04068 0.00000 0.01129 1.94226 D1 -3.13601 -0.00171 0.01504 0.00000 0.00189 -3.13412 D2 1.13250 -0.04025 -0.26830 0.00000 -0.27046 0.86205 D3 -0.92734 0.03729 0.24359 0.00000 0.24575 -0.68159 D4 -2.94201 -0.00125 -0.03974 0.00000 -0.02659 -2.96860 D5 -1.50590 0.01288 0.09455 0.00000 0.10205 -1.40385 D6 0.58072 0.01131 0.07900 0.00000 0.08621 0.66693 D7 2.67611 0.01182 0.08099 0.00000 0.08775 2.76386 D8 2.68478 -0.00926 -0.05662 0.00000 -0.06344 2.62134 D9 -1.51179 -0.01084 -0.07217 0.00000 -0.07927 -1.59106 D10 0.58360 -0.01032 -0.07018 0.00000 -0.07774 0.50586 D11 -1.45754 0.00483 0.03868 0.00000 0.03846 -1.41908 D12 0.62756 0.00394 0.02008 0.00000 0.01923 0.64679 D13 2.71729 -0.00005 0.01075 0.00000 0.01152 2.72881 D14 2.71454 0.00090 0.00526 0.00000 0.00524 2.71978 D15 -1.48355 0.00001 -0.01334 0.00000 -0.01399 -1.49754 D16 0.60618 -0.00397 -0.02267 0.00000 -0.02170 0.58448 D17 0.62970 0.00298 0.02436 0.00000 0.02425 0.65395 D18 2.71479 0.00209 0.00577 0.00000 0.00502 2.71982 D19 -1.47866 -0.00189 -0.00356 0.00000 -0.00269 -1.48135 D20 3.03153 -0.01044 -0.07551 0.00000 -0.08151 2.95002 D21 -1.09084 0.01151 0.05735 0.00000 0.06645 -1.02439 D22 0.92930 -0.01407 -0.09116 0.00000 -0.09838 0.83092 D23 3.09013 0.00789 0.04169 0.00000 0.04958 3.13970 D24 -1.14184 -0.00759 -0.04466 0.00000 -0.05410 -1.19594 D25 1.01898 0.01437 0.08819 0.00000 0.09386 1.11284 D26 1.34150 -0.02766 -0.21578 0.00000 -0.20242 1.13908 D27 -0.86976 -0.06437 -0.44951 0.00000 -0.45102 -1.32078 D28 -2.75129 -0.00342 -0.02378 0.00000 -0.02227 -2.77356 D29 1.32064 -0.04013 -0.25751 0.00000 -0.27086 1.04977 Item Value Threshold Converged? Maximum Force 0.091176 0.000450 NO RMS Force 0.021705 0.000300 NO Maximum Displacement 1.075522 0.001800 NO RMS Displacement 0.226642 0.001200 NO Predicted change in Energy=-1.191868D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.545724 5.096546 -5.068526 2 1 0 -6.736150 6.003920 -4.495863 3 1 0 -6.299011 5.335792 -6.100002 4 6 0 -5.926768 4.076393 -4.520881 5 1 0 -5.856057 3.306023 -5.301183 6 6 0 -6.283789 3.420601 -3.129176 7 1 0 -5.869049 3.994507 -2.306873 8 1 0 -7.361123 3.420591 -3.041408 9 6 0 -5.749165 1.954639 -3.024739 10 1 0 -6.468339 1.323103 -3.541713 11 1 0 -4.783552 1.872136 -3.516132 12 6 0 -5.500818 1.358273 -1.596969 13 1 0 -5.314301 0.283622 -1.609992 14 6 0 -4.673693 1.791293 -0.558014 15 1 0 -4.997375 2.752798 -0.166954 16 1 0 -3.593229 1.687197 -0.504563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 H 1.087220 1.791855 0.000000 4 C 1.312911 2.090715 2.053844 0.000000 5 H 1.932806 2.949873 2.225822 1.098790 0.000000 6 C 2.576525 2.957364 3.534684 1.579357 2.216686 7 H 3.049444 3.095365 4.046200 2.216273 3.072469 8 H 2.753708 3.029788 3.761791 2.162473 2.717523 9 C 3.831860 4.419845 4.603452 2.602273 2.649502 10 H 4.071366 4.784577 4.761848 2.971982 2.720772 11 H 3.988984 4.673773 4.579292 2.678658 2.528380 12 C 5.207516 5.613525 6.060947 4.014831 4.200134 13 H 6.053271 6.562904 6.830393 4.820114 4.801385 14 C 5.896941 6.124264 6.776338 4.743015 5.117620 15 H 5.649420 5.686175 6.600543 4.644605 5.234854 16 H 6.416436 6.666523 7.207110 5.223454 5.545137 6 7 8 9 10 6 C 0.000000 7 H 1.085154 0.000000 8 H 1.080904 1.759320 0.000000 9 C 1.563898 2.165818 2.178923 0.000000 10 H 2.145634 3.003394 2.333844 1.087801 0.000000 11 H 2.190477 2.673027 3.044167 1.086592 1.772173 12 C 2.685870 2.754866 3.130542 1.567117 2.172409 13 H 3.617798 3.816288 4.009864 2.232243 2.478682 14 C 3.443534 3.056392 4.005514 2.695933 3.513177 15 H 3.297814 2.623149 3.780971 3.060912 3.949273 16 H 4.139130 3.708282 4.861817 3.327292 4.197988 11 12 13 14 15 11 H 0.000000 12 C 2.112277 0.000000 13 H 2.537408 1.090794 0.000000 14 C 2.961261 1.396807 1.946820 0.000000 15 H 3.469622 2.059878 2.877435 1.087285 0.000000 16 H 3.243551 2.222710 2.480743 1.086782 1.794745 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 3.059873 0.293882 -0.002302 2 1 0 3.256446 1.312514 -0.335890 3 1 0 3.899403 -0.093757 0.569513 4 6 0 1.855016 -0.066766 0.374510 5 1 0 1.928553 -1.123690 0.665790 6 6 0 0.521297 0.191829 -0.430904 7 1 0 0.163393 1.205462 -0.282541 8 1 0 0.747832 0.055613 -1.478988 9 6 0 -0.613305 -0.797403 -0.006787 10 1 0 -0.433196 -1.726532 -0.543062 11 1 0 -0.564839 -0.986992 1.062039 12 6 0 -2.099954 -0.364697 -0.248642 13 1 0 -2.810471 -1.179519 -0.103513 14 6 0 -2.816045 0.740878 0.216104 15 1 0 -2.416460 1.669683 -0.183697 16 1 0 -3.211951 0.880880 1.218477 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9893654 1.3443823 1.2779370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.0660441471 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998870 -0.045055 0.005141 -0.014258 Ang= -5.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.533042384 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0029 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 0.052453487 0.071488456 0.006052797 2 1 -0.018364381 -0.010399067 -0.000868130 3 1 -0.016801100 -0.008138115 0.001050740 4 6 -0.066410231 -0.074947300 -0.007880879 5 1 0.029389084 -0.001103231 0.012827609 6 6 0.027779538 0.013241047 -0.000721870 7 1 -0.001305867 0.002339210 -0.001938987 8 1 0.000733343 -0.000223737 0.001650519 9 6 -0.043048672 0.011057681 0.018288758 10 1 0.006923959 -0.001340579 -0.000930980 11 1 -0.002001630 -0.001249516 0.004368448 12 6 0.087408981 -0.037758267 0.031345432 13 1 -0.001049070 -0.000146659 -0.032894814 14 6 -0.059133424 0.069543113 -0.050533889 15 1 0.018060776 0.010379314 -0.006188557 16 1 -0.014634793 -0.042742348 0.026373802 ------------------------------------------------------------------- Cartesian Forces: Max 0.087408981 RMS 0.031750219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046097250 RMS 0.014204111 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00249 Eigenvalues --- 0.01183 0.01521 0.01854 0.02107 0.03483 Eigenvalues --- 0.04085 0.05191 0.05370 0.09022 0.10025 Eigenvalues --- 0.12655 0.13269 0.13601 0.14478 0.15552 Eigenvalues --- 0.16000 0.16000 0.16455 0.20377 0.22014 Eigenvalues --- 0.22246 0.23214 0.26881 0.28519 0.28519 Eigenvalues --- 0.28549 0.36122 0.37048 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38629 RFO step: Lambda=-9.02733861D-02 EMin= 2.36768146D-03 Quartic linear search produced a step of 0.40053. Iteration 1 RMS(Cart)= 0.08285865 RMS(Int)= 0.05478045 Iteration 2 RMS(Cart)= 0.04507487 RMS(Int)= 0.01751297 Iteration 3 RMS(Cart)= 0.01697852 RMS(Int)= 0.00754123 Iteration 4 RMS(Cart)= 0.00077471 RMS(Int)= 0.00750449 Iteration 5 RMS(Cart)= 0.00000450 RMS(Int)= 0.00750449 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00750449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 -0.00591 0.00996 -0.02194 -0.01198 2.04733 R2 2.05455 -0.00660 0.00869 -0.02247 -0.01378 2.04077 R3 2.48104 0.03039 -0.11459 0.18136 0.06677 2.54781 R4 2.07641 -0.00644 0.01453 -0.02700 -0.01247 2.06394 R5 2.98455 -0.02391 0.01986 -0.08435 -0.06449 2.92006 R6 2.05064 -0.00073 0.00765 -0.00808 -0.00043 2.05021 R7 2.04261 -0.00060 0.00550 -0.00598 -0.00048 2.04214 R8 2.95534 -0.01049 0.01206 -0.03981 -0.02776 2.92758 R9 2.05565 -0.00336 0.00898 -0.01524 -0.00626 2.04938 R10 2.05336 -0.00366 0.00837 -0.01543 -0.00706 2.04630 R11 2.96142 -0.02393 0.01368 -0.07927 -0.06559 2.89583 R12 2.06130 0.00036 0.01049 -0.00797 0.00253 2.06383 R13 2.63958 -0.04403 -0.07225 -0.06479 -0.13704 2.50254 R14 2.05467 0.00158 0.00872 -0.00368 0.00505 2.05972 R15 2.05372 -0.00916 0.00847 -0.02817 -0.01970 2.03402 A1 1.93369 0.00065 0.00222 0.04748 0.02343 1.95712 A2 2.10617 0.00998 0.04908 0.03848 0.06265 2.16882 A3 2.04850 0.01023 0.03362 0.05284 0.06146 2.10996 A4 1.85344 0.01985 -0.01818 0.14763 0.11685 1.97029 A5 2.19399 -0.00404 0.01935 -0.00563 0.00300 2.19699 A6 1.92751 -0.00163 0.07607 -0.03393 0.03019 1.95770 A7 1.94093 0.00039 0.00808 -0.00713 0.00102 1.94196 A8 1.87220 0.00207 -0.01025 0.01421 0.00397 1.87618 A9 1.95066 -0.00578 0.01067 -0.02858 -0.01794 1.93272 A10 1.89590 -0.00152 -0.00393 -0.00209 -0.00604 1.88986 A11 1.89072 0.00399 -0.00540 0.02264 0.01708 1.90780 A12 1.91271 0.00088 0.00058 0.00124 0.00183 1.91454 A13 1.86133 0.00735 -0.01322 0.04821 0.03493 1.89625 A14 1.92278 0.00303 0.00345 0.00452 0.00790 1.93068 A15 2.06205 -0.01091 0.04042 -0.07063 -0.03025 2.03180 A16 1.90553 -0.00303 -0.00154 -0.01007 -0.01214 1.89338 A17 1.89318 0.00242 -0.00472 0.01467 0.01013 1.90330 A18 1.81553 0.00105 -0.02560 0.01390 -0.01226 1.80327 A19 1.97266 -0.01771 0.01469 -0.06796 -0.06254 1.91012 A20 2.28304 0.00504 0.09723 -0.04827 0.04162 2.32466 A21 1.78549 0.02116 -0.03684 0.15500 0.11004 1.89553 A22 1.94484 0.01585 0.00584 0.09339 0.07991 2.02476 A23 2.20881 0.00489 0.07657 -0.01351 0.04415 2.25296 A24 1.94226 -0.00409 0.00452 0.01662 0.00067 1.94293 D1 -3.13412 -0.00870 0.00076 -0.06576 -0.06744 3.08162 D2 0.86205 -0.02595 -0.10833 -0.18401 -0.29683 0.56522 D3 -0.68159 0.02383 0.09843 0.16719 0.27011 -0.41147 D4 -2.96860 0.00657 -0.01065 0.04894 0.04073 -2.92787 D5 -1.40385 0.01413 0.04087 0.10035 0.14273 -1.26112 D6 0.66693 0.01377 0.03453 0.10247 0.13841 0.80534 D7 2.76386 0.01276 0.03515 0.09621 0.13265 2.89650 D8 2.62134 -0.01194 -0.02541 -0.09272 -0.11943 2.50192 D9 -1.59106 -0.01229 -0.03175 -0.09060 -0.12375 -1.71481 D10 0.50586 -0.01330 -0.03114 -0.09686 -0.12952 0.37635 D11 -1.41908 0.00063 0.01541 0.00054 0.01572 -1.40336 D12 0.64679 0.00290 0.00770 0.01886 0.02640 0.67319 D13 2.72881 -0.00107 0.00461 -0.00970 -0.00486 2.72394 D14 2.71978 0.00117 0.00210 0.01255 0.01455 2.73433 D15 -1.49754 0.00343 -0.00560 0.03088 0.02523 -1.47231 D16 0.58448 -0.00054 -0.00869 0.00232 -0.00603 0.57845 D17 0.65395 0.00017 0.00971 0.00116 0.01071 0.66465 D18 2.71982 0.00243 0.00201 0.01949 0.02139 2.74120 D19 -1.48135 -0.00154 -0.00108 -0.00907 -0.00988 -1.49123 D20 2.95002 -0.00713 -0.03265 -0.03590 -0.06824 2.88177 D21 -1.02439 0.01233 0.02662 0.08675 0.11357 -0.91082 D22 0.83092 -0.01117 -0.03941 -0.06208 -0.10138 0.72954 D23 3.13970 0.00829 0.01986 0.06057 0.08043 -3.06306 D24 -1.19594 -0.00930 -0.02167 -0.06393 -0.08585 -1.28179 D25 1.11284 0.01017 0.03760 0.05872 0.09596 1.20880 D26 1.13908 -0.02035 -0.08108 -0.21819 -0.29834 0.84074 D27 -1.32078 -0.04610 -0.18065 -0.38536 -0.57117 -1.89195 D28 -2.77356 -0.01495 -0.00892 -0.17072 -0.17448 -2.94803 D29 1.04977 -0.04069 -0.10849 -0.33789 -0.44731 0.60246 Item Value Threshold Converged? Maximum Force 0.046097 0.000450 NO RMS Force 0.014204 0.000300 NO Maximum Displacement 0.483749 0.001800 NO RMS Displacement 0.122919 0.001200 NO Predicted change in Energy=-9.556164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.504600 5.133517 -5.025425 2 1 0 -6.796042 5.989953 -4.429321 3 1 0 -6.392237 5.383987 -6.069878 4 6 0 -5.961155 4.007330 -4.521308 5 1 0 -5.793904 3.239801 -5.280126 6 6 0 -6.262706 3.398985 -3.133245 7 1 0 -5.819475 3.990999 -2.339441 8 1 0 -7.335342 3.404868 -3.002000 9 6 0 -5.733832 1.945539 -3.044707 10 1 0 -6.446234 1.287170 -3.529625 11 1 0 -4.781671 1.854611 -3.552345 12 6 0 -5.436768 1.412661 -1.638980 13 1 0 -5.331126 0.326311 -1.676841 14 6 0 -4.713672 1.872556 -0.629344 15 1 0 -4.875875 2.916649 -0.361831 16 1 0 -3.773504 1.512496 -0.248574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083402 0.000000 3 H 1.079927 1.794904 0.000000 4 C 1.348245 2.153206 2.116385 0.000000 5 H 2.038658 3.048194 2.362043 1.092190 0.000000 6 C 2.578267 2.945739 3.546946 1.545230 2.203228 7 H 2.998209 3.052392 4.023013 2.186523 3.035223 8 H 2.787939 3.001791 3.770707 2.135333 2.755564 9 C 3.831518 4.404853 4.626887 2.546175 2.583761 10 H 4.127373 4.800832 4.820758 2.935644 2.702323 11 H 3.986186 4.682717 4.624759 2.638990 2.434870 12 C 5.143252 5.530392 6.026376 3.913451 4.089490 13 H 5.974888 6.465212 6.782685 4.694447 4.656849 14 C 5.759064 5.977378 6.689330 4.610950 4.966491 15 H 5.414458 5.447634 6.400696 4.434937 5.013664 16 H 6.587032 6.830959 7.465506 5.409831 5.690528 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.080652 1.755104 0.000000 9 C 1.549210 2.165327 2.167095 0.000000 10 H 2.156516 3.019944 2.356597 1.084487 0.000000 11 H 2.180413 2.666895 3.037666 1.082856 1.758771 12 C 2.619253 2.699063 3.071042 1.532408 2.146930 13 H 3.525660 3.755990 3.905182 2.157575 2.366332 14 C 3.316476 2.938543 3.853652 2.622982 3.428714 15 H 3.136349 2.440400 3.641131 2.979424 3.893091 16 H 4.251623 3.834149 4.883557 3.442205 4.237872 11 12 13 14 15 11 H 0.000000 12 C 2.070130 0.000000 13 H 2.480951 1.092131 0.000000 14 C 2.923848 1.324288 1.967072 0.000000 15 H 3.363954 2.051266 2.940469 1.089956 0.000000 16 H 3.471073 2.170171 2.423462 1.076357 1.788769 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 3.030673 0.343831 0.038203 2 1 0 3.210798 1.330826 -0.370643 3 1 0 3.919525 -0.082299 0.479335 4 6 0 1.809040 -0.143939 0.333940 5 1 0 1.837425 -1.179529 0.679810 6 6 0 0.497173 0.185486 -0.413201 7 1 0 0.166141 1.196446 -0.200040 8 1 0 0.698937 0.111077 -1.472240 9 6 0 -0.621589 -0.812766 -0.023438 10 1 0 -0.483937 -1.726697 -0.590795 11 1 0 -0.568576 -1.052188 1.031286 12 6 0 -2.063206 -0.325048 -0.202726 13 1 0 -2.744023 -1.177656 -0.154802 14 6 0 -2.711243 0.756410 0.202531 15 1 0 -2.209118 1.707961 0.028099 16 1 0 -3.472272 0.848220 0.958144 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0944511 1.3991549 1.3180993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6958949858 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.013142 0.000952 0.002459 Ang= -1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722559. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614514476 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0025 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 0.043186898 0.003560861 0.016036722 2 1 -0.006739327 -0.010626844 0.002920205 3 1 -0.003901550 -0.007221817 0.001435292 4 6 -0.063677248 -0.003909354 -0.025847648 5 1 0.016391900 0.006889094 0.007542041 6 6 0.019764168 0.010164790 -0.004022130 7 1 -0.000395577 0.001266351 -0.001523180 8 1 -0.000456968 -0.000744148 0.002799456 9 6 -0.031188234 0.014935991 0.020152011 10 1 0.002635469 0.000009929 -0.001538776 11 1 -0.000011938 0.000667440 -0.000769721 12 6 0.043653568 -0.060902224 -0.004152385 13 1 0.000467908 0.002201815 -0.013854253 14 6 -0.011711566 0.070473518 -0.011506371 15 1 0.013405944 0.000679153 -0.006047736 16 1 -0.021423447 -0.027444554 0.018376473 ------------------------------------------------------------------- Cartesian Forces: Max 0.070473518 RMS 0.021626177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035033276 RMS 0.008831579 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.15D-02 DEPred=-9.56D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0822D+00 Trust test= 8.53D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00319 Eigenvalues --- 0.00670 0.00754 0.00830 0.02325 0.03636 Eigenvalues --- 0.04168 0.05148 0.05364 0.08899 0.09853 Eigenvalues --- 0.12557 0.13155 0.13402 0.14897 0.15687 Eigenvalues --- 0.16000 0.16020 0.16854 0.20217 0.21791 Eigenvalues --- 0.22010 0.22662 0.24291 0.28284 0.28519 Eigenvalues --- 0.28569 0.36780 0.37082 0.37190 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.44787 RFO step: Lambda=-5.66002714D-02 EMin= 2.36098901D-03 Quartic linear search produced a step of 1.02880. Iteration 1 RMS(Cart)= 0.12632956 RMS(Int)= 0.11500143 Iteration 2 RMS(Cart)= 0.06373885 RMS(Int)= 0.07077560 Iteration 3 RMS(Cart)= 0.04448041 RMS(Int)= 0.03514786 Iteration 4 RMS(Cart)= 0.03539292 RMS(Int)= 0.01084250 Iteration 5 RMS(Cart)= 0.00336452 RMS(Int)= 0.01035701 Iteration 6 RMS(Cart)= 0.00001827 RMS(Int)= 0.01035699 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.01035699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04733 -0.00498 -0.01232 -0.00938 -0.02170 2.02563 R2 2.04077 -0.00347 -0.01418 -0.00154 -0.01572 2.02505 R3 2.54781 -0.03268 0.06870 -0.17512 -0.10643 2.44139 R4 2.06394 -0.00757 -0.01283 -0.02000 -0.03283 2.03111 R5 2.92006 -0.00920 -0.06635 0.01556 -0.05079 2.86927 R6 2.05021 -0.00059 -0.00045 -0.00413 -0.00457 2.04564 R7 2.04214 0.00079 -0.00049 0.00184 0.00135 2.04348 R8 2.92758 -0.00197 -0.02856 0.01547 -0.01309 2.91449 R9 2.04938 -0.00105 -0.00644 -0.00029 -0.00673 2.04265 R10 2.04630 0.00029 -0.00726 0.00588 -0.00138 2.04492 R11 2.89583 -0.00582 -0.06748 0.03473 -0.03275 2.86308 R12 2.06383 -0.00166 0.00260 -0.01154 -0.00894 2.05488 R13 2.50254 0.00503 -0.14099 0.18737 0.04638 2.54892 R14 2.05972 -0.00283 0.00519 -0.01822 -0.01303 2.04669 R15 2.03402 -0.00303 -0.02027 0.00587 -0.01439 2.01963 A1 1.95712 0.00752 0.02410 0.07812 0.07552 2.03264 A2 2.16882 -0.00389 0.06445 -0.06920 -0.03136 2.13746 A3 2.10996 -0.00049 0.06323 -0.03652 0.00009 2.11005 A4 1.97029 0.00623 0.12021 0.00311 0.09996 2.07025 A5 2.19699 -0.00266 0.00309 0.01025 -0.01101 2.18598 A6 1.95770 0.00360 0.03106 0.03267 0.03751 1.99521 A7 1.94196 -0.00184 0.00105 -0.01776 -0.01667 1.92529 A8 1.87618 0.00027 0.00409 0.00640 0.01050 1.88667 A9 1.93272 0.00311 -0.01846 0.03507 0.01662 1.94934 A10 1.88986 -0.00013 -0.00622 -0.00032 -0.00655 1.88331 A11 1.90780 0.00020 0.01757 -0.01023 0.00740 1.91520 A12 1.91454 -0.00170 0.00188 -0.01380 -0.01204 1.90250 A13 1.89625 0.00251 0.03593 -0.00750 0.02865 1.92490 A14 1.93068 -0.00154 0.00813 -0.02876 -0.02107 1.90961 A15 2.03180 -0.00244 -0.03112 0.00634 -0.02481 2.00699 A16 1.89338 -0.00113 -0.01249 0.00136 -0.01125 1.88214 A17 1.90330 0.00035 0.01042 -0.00345 0.00739 1.91070 A18 1.80327 0.00216 -0.01261 0.03327 0.02015 1.82342 A19 1.91012 -0.00019 -0.06435 0.09037 0.01276 1.92288 A20 2.32466 -0.00875 0.04282 -0.09526 -0.06325 2.26141 A21 1.89553 0.01308 0.11321 0.04651 0.15116 2.04669 A22 2.02476 0.01263 0.08222 0.05828 0.11198 2.13673 A23 2.25296 -0.01094 0.04542 -0.11100 -0.09409 2.15887 A24 1.94293 0.00322 0.00069 0.07170 0.04385 1.98678 D1 3.08162 -0.00082 -0.06938 0.05822 -0.00581 3.07581 D2 0.56522 -0.01519 -0.30538 -0.03438 -0.34699 0.21823 D3 -0.41147 0.01196 0.27789 -0.02607 0.25905 -0.15242 D4 -2.92787 -0.00241 0.04190 -0.11867 -0.08213 -3.01000 D5 -1.26112 0.00878 0.14685 0.04949 0.19388 -1.06723 D6 0.80534 0.00773 0.14240 0.04293 0.18283 0.98817 D7 2.89650 0.00764 0.13647 0.05043 0.18455 3.08106 D8 2.50192 -0.00632 -0.12287 -0.03379 -0.15424 2.34768 D9 -1.71481 -0.00736 -0.12731 -0.04035 -0.16530 -1.88011 D10 0.37635 -0.00746 -0.13325 -0.03284 -0.16357 0.21278 D11 -1.40336 0.00096 0.01617 0.00991 0.02597 -1.37739 D12 0.67319 0.00022 0.02716 -0.01014 0.01696 0.69015 D13 2.72394 0.00022 -0.00500 0.01601 0.01124 2.73518 D14 2.73433 0.00108 0.01497 0.01595 0.03080 2.76512 D15 -1.47231 0.00034 0.02596 -0.00409 0.02179 -1.45052 D16 0.57845 0.00035 -0.00621 0.02205 0.01606 0.59451 D17 0.66465 0.00213 0.01101 0.03066 0.04151 0.70616 D18 2.74120 0.00139 0.02200 0.01061 0.03250 2.77370 D19 -1.49123 0.00140 -0.01016 0.03675 0.02678 -1.46445 D20 2.88177 -0.00465 -0.07021 -0.03788 -0.10394 2.77783 D21 -0.91082 0.00884 0.11684 0.07692 0.18948 -0.72134 D22 0.72954 -0.00650 -0.10430 -0.02969 -0.12977 0.59977 D23 -3.06306 0.00699 0.08274 0.08511 0.16365 -2.89941 D24 -1.28179 -0.00642 -0.08833 -0.04620 -0.13025 -1.41205 D25 1.20880 0.00706 0.09872 0.06860 0.16316 1.37196 D26 0.84074 -0.01814 -0.30693 -0.24183 -0.55575 0.28499 D27 -1.89195 -0.03503 -0.58762 -0.32304 -0.91866 -2.81061 D28 -2.94803 -0.00814 -0.17950 -0.11566 -0.28716 3.04800 D29 0.60246 -0.02503 -0.46019 -0.19687 -0.65007 -0.04760 Item Value Threshold Converged? Maximum Force 0.035033 0.000450 NO RMS Force 0.008832 0.000300 NO Maximum Displacement 0.873179 0.001800 NO RMS Displacement 0.207558 0.001200 NO Predicted change in Energy=-7.509729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.457971 5.127648 -4.904369 2 1 0 -6.793745 5.861650 -4.199027 3 1 0 -6.396269 5.441391 -5.927163 4 6 0 -6.055766 3.953647 -4.545172 5 1 0 -5.790397 3.244640 -5.308137 6 6 0 -6.243480 3.347043 -3.165972 7 1 0 -5.741688 3.949047 -2.419237 8 1 0 -7.300782 3.349142 -2.939133 9 6 0 -5.719501 1.897796 -3.104589 10 1 0 -6.436835 1.220838 -3.546809 11 1 0 -4.800491 1.823316 -3.671041 12 6 0 -5.350921 1.408551 -1.718862 13 1 0 -5.349513 0.321460 -1.693052 14 6 0 -4.704652 2.051111 -0.724478 15 1 0 -4.580562 3.126976 -0.712588 16 1 0 -4.235570 1.553179 0.096640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071919 0.000000 3 H 1.071611 1.822377 0.000000 4 C 1.291925 2.074827 2.058937 0.000000 5 H 2.038236 3.014229 2.361353 1.074815 0.000000 6 C 2.497716 2.773669 3.468979 1.518353 2.191949 7 H 2.842190 2.816474 3.867960 2.149016 2.973938 8 H 2.781289 2.856067 3.758188 2.120107 2.811471 9 C 3.770476 4.250169 4.580612 2.532760 2.583532 10 H 4.136010 4.699990 4.845699 2.934312 2.759698 11 H 3.897044 4.534311 4.552698 2.622619 2.383309 12 C 5.020429 5.297457 5.921685 3.868120 4.055522 13 H 5.885633 6.249753 6.725852 4.671848 4.669925 14 C 5.478202 5.563903 6.436109 4.476925 4.859350 15 H 5.009828 4.952967 5.987078 4.189071 4.753590 16 H 6.536512 6.599995 7.488192 5.533695 5.872831 6 7 8 9 10 6 C 0.000000 7 H 1.082505 0.000000 8 H 1.081364 1.749558 0.000000 9 C 1.542284 2.162829 2.152726 0.000000 10 H 2.168680 3.032783 2.375995 1.080925 0.000000 11 H 2.158485 2.640379 3.019154 1.082125 1.748152 12 C 2.578477 2.664084 3.009470 1.515075 2.134440 13 H 3.481784 3.720286 3.811433 2.148060 2.329713 14 C 3.163594 2.747692 3.650955 2.591979 3.413995 15 H 2.972006 2.221860 3.522280 2.920571 3.887405 16 H 4.230164 3.786583 4.672999 3.545233 4.269747 11 12 13 14 15 11 H 0.000000 12 C 2.070268 0.000000 13 H 2.543508 1.087398 0.000000 14 C 2.956909 1.348832 2.084628 0.000000 15 H 3.240423 2.135187 3.069774 1.083063 0.000000 16 H 3.819363 2.135643 2.441516 1.068741 1.802971 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 2.914569 0.420851 0.046994 2 1 0 2.957770 1.361043 -0.466020 3 1 0 3.836426 0.056003 0.453705 4 6 0 1.803870 -0.205451 0.254756 5 1 0 1.838026 -1.173139 0.721275 6 6 0 0.475093 0.126006 -0.400899 7 1 0 0.169302 1.131848 -0.142844 8 1 0 0.609834 0.084226 -1.473022 9 6 0 -0.626457 -0.873741 0.006206 10 1 0 -0.527963 -1.790318 -0.558225 11 1 0 -0.521111 -1.117489 1.055246 12 6 0 -2.043173 -0.352006 -0.120923 13 1 0 -2.744355 -1.181127 -0.178680 14 6 0 -2.544008 0.860001 0.194589 15 1 0 -1.912614 1.724677 0.357997 16 1 0 -3.584679 1.050314 0.346224 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1950466 1.5013193 1.3833608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6632227894 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013605 -0.002228 0.002703 Ang= 1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.672730141 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0017 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 0.003555083 0.034381679 -0.008488570 2 1 -0.003656480 0.001294460 0.001040646 3 1 -0.001177939 0.002316507 -0.001271939 4 6 -0.014666468 -0.039531938 0.003927567 5 1 0.008308430 0.000923230 -0.001249925 6 6 0.006951118 0.001647974 -0.000683881 7 1 0.000007248 0.000947383 -0.000477214 8 1 -0.001291953 0.000041212 0.003431193 9 6 -0.002443390 0.011954984 0.012635922 10 1 -0.001286475 0.000067746 -0.001598968 11 1 0.001089522 -0.000179513 -0.005272810 12 6 0.037975945 -0.009072292 0.022203566 13 1 -0.004130194 0.005866492 0.008075997 14 6 -0.021870218 0.002034098 -0.032249774 15 1 -0.001400580 -0.005780934 -0.002695072 16 1 -0.005963649 -0.006911087 0.002673262 ------------------------------------------------------------------- Cartesian Forces: Max 0.039531938 RMS 0.012377479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042875644 RMS 0.007851694 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.82D-02 DEPred=-7.51D-02 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.51D+00 DXNew= 1.4270D+00 4.5168D+00 Trust test= 7.75D-01 RLast= 1.51D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00249 Eigenvalues --- 0.00303 0.00314 0.00427 0.02599 0.03800 Eigenvalues --- 0.04055 0.05224 0.05341 0.09054 0.09641 Eigenvalues --- 0.12617 0.12875 0.13075 0.15743 0.15884 Eigenvalues --- 0.16000 0.16062 0.16799 0.20168 0.21341 Eigenvalues --- 0.22002 0.22360 0.24207 0.28511 0.28531 Eigenvalues --- 0.29991 0.36762 0.37183 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37483 0.51129 RFO step: Lambda=-2.44076892D-02 EMin= 2.35703770D-03 Quartic linear search produced a step of 0.18303. Iteration 1 RMS(Cart)= 0.10749978 RMS(Int)= 0.01723710 Iteration 2 RMS(Cart)= 0.02099408 RMS(Int)= 0.00424847 Iteration 3 RMS(Cart)= 0.00074133 RMS(Int)= 0.00418295 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00418295 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00418295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02563 0.00272 -0.00397 0.00274 -0.00123 2.02440 R2 2.02505 0.00182 -0.00288 0.00142 -0.00146 2.02359 R3 2.44139 0.03735 -0.01948 0.10116 0.08168 2.52307 R4 2.03111 0.00233 -0.00601 -0.00037 -0.00638 2.02473 R5 2.86927 0.00430 -0.00930 0.00395 -0.00535 2.86392 R6 2.04564 0.00020 -0.00084 -0.00016 -0.00099 2.04464 R7 2.04348 0.00198 0.00025 0.00569 0.00593 2.04942 R8 2.91449 0.00272 -0.00240 0.00630 0.00391 2.91840 R9 2.04265 0.00147 -0.00123 0.00258 0.00135 2.04400 R10 2.04492 0.00370 -0.00025 0.00952 0.00926 2.05418 R11 2.86308 0.00378 -0.00599 0.00529 -0.00070 2.86237 R12 2.05488 -0.00568 -0.00164 -0.01684 -0.01848 2.03640 R13 2.54892 -0.04288 0.00849 -0.14651 -0.13802 2.41091 R14 2.04669 -0.00593 -0.00238 -0.01813 -0.02052 2.02618 R15 2.01963 0.00266 -0.00263 0.00378 0.00115 2.02077 A1 2.03264 -0.00187 0.01382 -0.00154 0.01070 2.04334 A2 2.13746 -0.00050 -0.00574 -0.01217 -0.01949 2.11798 A3 2.11005 0.00259 0.00002 0.01040 0.00884 2.11889 A4 2.07025 0.00007 0.01830 0.01854 0.02461 2.09486 A5 2.18598 -0.00045 -0.00202 -0.00074 -0.01500 2.17098 A6 1.99521 0.00202 0.00686 0.02741 0.02202 2.01722 A7 1.92529 -0.00132 -0.00305 -0.00763 -0.01068 1.91461 A8 1.88667 -0.00005 0.00192 0.00798 0.00985 1.89652 A9 1.94934 0.00339 0.00304 0.02135 0.02432 1.97365 A10 1.88331 -0.00028 -0.00120 -0.01322 -0.01445 1.86885 A11 1.91520 -0.00071 0.00135 -0.00376 -0.00240 1.91280 A12 1.90250 -0.00113 -0.00220 -0.00574 -0.00819 1.89431 A13 1.92490 -0.00120 0.00524 -0.01759 -0.01249 1.91242 A14 1.90961 -0.00182 -0.00386 -0.00514 -0.00948 1.90014 A15 2.00699 0.00168 -0.00454 0.00685 0.00212 2.00911 A16 1.88214 -0.00050 -0.00206 -0.01490 -0.01703 1.86510 A17 1.91070 -0.00131 0.00135 -0.01365 -0.01227 1.89843 A18 1.82342 0.00322 0.00369 0.04610 0.04969 1.87311 A19 1.92288 0.01264 0.00233 0.08978 0.07764 2.00052 A20 2.26141 -0.01056 -0.01158 -0.04271 -0.06876 2.19265 A21 2.04669 -0.00028 0.02767 0.02950 0.04269 2.08937 A22 2.13673 0.00101 0.02049 0.02038 0.03515 2.17188 A23 2.15887 -0.00730 -0.01722 -0.05923 -0.08219 2.07668 A24 1.98678 0.00643 0.00803 0.04162 0.04388 2.03066 D1 3.07581 0.00122 -0.00106 0.08383 0.08352 -3.12385 D2 0.21823 -0.00628 -0.06351 -0.11870 -0.18307 0.03516 D3 -0.15242 0.00420 0.04741 0.03652 0.08479 -0.06763 D4 -3.01000 -0.00330 -0.01503 -0.16601 -0.18179 3.09139 D5 -1.06723 0.00442 0.03549 0.11884 0.15381 -0.91342 D6 0.98817 0.00330 0.03346 0.10330 0.13615 1.12432 D7 3.08106 0.00393 0.03378 0.11430 0.14772 -3.05441 D8 2.34768 -0.00254 -0.02823 -0.07503 -0.10278 2.24490 D9 -1.88011 -0.00365 -0.03025 -0.09058 -0.12044 -2.00055 D10 0.21278 -0.00303 -0.02994 -0.07957 -0.10888 0.10390 D11 -1.37739 0.00088 0.00475 0.03114 0.03587 -1.34152 D12 0.69015 -0.00156 0.00310 -0.00082 0.00240 0.69255 D13 2.73518 0.00233 0.00206 0.05860 0.06066 2.79585 D14 2.76512 0.00075 0.00564 0.02896 0.03454 2.79967 D15 -1.45052 -0.00169 0.00399 -0.00300 0.00107 -1.44945 D16 0.59451 0.00221 0.00294 0.05642 0.05934 0.65385 D17 0.70616 0.00218 0.00760 0.05053 0.05803 0.76419 D18 2.77370 -0.00026 0.00595 0.01857 0.02456 2.79826 D19 -1.46445 0.00363 0.00490 0.07799 0.08282 -1.38163 D20 2.77783 -0.00354 -0.01902 -0.12593 -0.14530 2.63253 D21 -0.72134 0.00334 0.03468 0.13857 0.17328 -0.54806 D22 0.59977 -0.00215 -0.02375 -0.09649 -0.12050 0.47927 D23 -2.89941 0.00474 0.02995 0.16802 0.19808 -2.70133 D24 -1.41205 -0.00263 -0.02384 -0.09678 -0.12057 -1.53262 D25 1.37196 0.00426 0.02986 0.16773 0.19801 1.56997 D26 0.28499 -0.00532 -0.10172 -0.09268 -0.19459 0.09040 D27 -2.81061 -0.00963 -0.16814 -0.17198 -0.33986 3.13272 D28 3.04800 0.00392 -0.05256 0.19599 0.14317 -3.09202 D29 -0.04760 -0.00040 -0.11898 0.11668 -0.00210 -0.04970 Item Value Threshold Converged? Maximum Force 0.042876 0.000450 NO RMS Force 0.007852 0.000300 NO Maximum Displacement 0.493656 0.001800 NO RMS Displacement 0.120885 0.001200 NO Predicted change in Energy=-1.901538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.465582 5.162296 -4.855474 2 1 0 -6.746279 5.856326 -4.089222 3 1 0 -6.375226 5.545843 -5.851175 4 6 0 -6.149187 3.897984 -4.565592 5 1 0 -5.855701 3.226103 -5.346891 6 6 0 -6.191504 3.302897 -3.172433 7 1 0 -5.625036 3.925448 -2.492563 8 1 0 -7.218916 3.305045 -2.825202 9 6 0 -5.657232 1.855003 -3.116035 10 1 0 -6.405005 1.177404 -3.505436 11 1 0 -4.789817 1.774762 -3.766251 12 6 0 -5.236035 1.378289 -1.741386 13 1 0 -5.338431 0.317264 -1.583268 14 6 0 -4.751324 2.111543 -0.816696 15 1 0 -4.656066 3.177883 -0.875598 16 1 0 -4.496802 1.663344 0.120235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071267 0.000000 3 H 1.070837 1.827172 0.000000 4 C 1.335149 2.102036 2.102203 0.000000 5 H 2.088609 3.048432 2.430104 1.071441 0.000000 6 C 2.522917 2.769166 3.498602 1.515523 2.201573 7 H 2.796365 2.744959 3.803780 2.138443 2.947792 8 H 2.852875 2.886203 3.858692 2.127170 2.867664 9 C 3.823253 4.259543 4.649602 2.552842 2.626027 10 H 4.207807 4.727536 4.958492 2.931029 2.808889 11 H 3.933189 4.537755 4.591457 2.644787 2.396022 12 C 5.052528 5.276930 5.962938 3.893436 4.098544 13 H 5.954169 6.240437 6.828470 4.730024 4.784743 14 C 5.343922 5.358421 6.306937 4.381736 4.794221 15 H 4.801214 4.676583 5.772271 4.045245 4.629676 16 H 6.393469 6.353014 7.366140 5.448024 5.846220 6 7 8 9 10 6 C 0.000000 7 H 1.081979 0.000000 8 H 1.084504 1.742413 0.000000 9 C 1.544352 2.162521 2.150828 0.000000 10 H 2.161989 3.030844 2.377399 1.081636 0.000000 11 H 2.156975 2.635398 3.021234 1.087027 1.741750 12 C 2.581653 2.683954 2.969657 1.514703 2.125728 13 H 3.488149 3.732017 3.742386 2.194459 2.360540 14 C 3.007148 2.619572 3.398169 2.484642 3.291899 15 H 2.765619 2.027888 3.222627 2.787814 3.738550 16 H 4.049916 3.635484 4.333670 3.443368 4.125878 11 12 13 14 15 11 H 0.000000 12 C 2.111013 0.000000 13 H 2.681547 1.077618 0.000000 14 C 2.968969 1.275797 2.037588 0.000000 15 H 3.215977 2.079541 3.024824 1.072206 0.000000 16 H 3.899108 2.023205 2.328560 1.069348 1.819582 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 2.909322 0.443315 0.049003 2 1 0 2.884680 1.418241 -0.394308 3 1 0 3.840329 0.122642 0.469821 4 6 0 1.804602 -0.298620 0.157393 5 1 0 1.850502 -1.264321 0.619238 6 6 0 0.440686 0.116806 -0.356380 7 1 0 0.190826 1.098175 0.024624 8 1 0 0.486496 0.196861 -1.436955 9 6 0 -0.676412 -0.882811 0.014945 10 1 0 -0.617713 -1.748259 -0.631190 11 1 0 -0.509910 -1.235068 1.029745 12 6 0 -2.083545 -0.325263 -0.043709 13 1 0 -2.844955 -1.051637 -0.275862 14 6 0 -2.414445 0.883708 0.194097 15 1 0 -1.718537 1.675603 0.389647 16 1 0 -3.442967 1.164948 0.113148 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1546139 1.5403333 1.4051712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0230165318 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.014358 -0.003400 0.007573 Ang= -1.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722781. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679997430 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0012 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 0.013661455 -0.024843327 0.005753050 2 1 -0.002268754 0.001942149 0.001062511 3 1 -0.003160801 0.000141321 -0.001836039 4 6 -0.007813147 0.022132405 -0.003890879 5 1 0.001168440 -0.000088751 -0.004203484 6 6 -0.003738553 -0.000420600 0.003527606 7 1 -0.000000608 0.001656655 -0.002681517 8 1 -0.000113476 -0.000152060 0.002622463 9 6 0.003602147 -0.000077703 -0.003996320 10 1 -0.001725597 -0.000088537 -0.002341611 11 1 0.000067072 -0.000566558 -0.001490801 12 6 -0.023091125 -0.030086280 -0.046192379 13 1 0.000895900 0.000970775 -0.000052950 14 6 0.013836929 0.028011865 0.049615181 15 1 0.003163914 -0.001058777 -0.000715572 16 1 0.005516205 0.002527424 0.004820741 ------------------------------------------------------------------- Cartesian Forces: Max 0.049615181 RMS 0.013394804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064434736 RMS 0.008733279 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.27D-03 DEPred=-1.90D-02 R= 3.82D-01 Trust test= 3.82D-01 RLast= 7.68D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.00251 0.00300 0.00417 0.02602 0.03841 Eigenvalues --- 0.03917 0.05217 0.05311 0.09283 0.09610 Eigenvalues --- 0.12798 0.13054 0.13253 0.15798 0.16000 Eigenvalues --- 0.16002 0.16087 0.17203 0.20228 0.21516 Eigenvalues --- 0.21954 0.22221 0.26206 0.28504 0.28522 Eigenvalues --- 0.34041 0.36738 0.37029 0.37186 0.37220 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37357 0.63804 RFO step: Lambda=-9.72253557D-03 EMin= 2.33183520D-03 Quartic linear search produced a step of -0.31023. Iteration 1 RMS(Cart)= 0.06461154 RMS(Int)= 0.00563359 Iteration 2 RMS(Cart)= 0.00461460 RMS(Int)= 0.00240260 Iteration 3 RMS(Cart)= 0.00004416 RMS(Int)= 0.00240231 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00240231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02440 0.00261 0.00038 0.00673 0.00712 2.03152 R2 2.02359 0.00149 0.00045 0.00456 0.00502 2.02861 R3 2.52307 -0.02458 -0.02534 0.02791 0.00257 2.52564 R4 2.02473 0.00344 0.00198 0.00640 0.00837 2.03310 R5 2.86392 0.00263 0.00166 0.01749 0.01915 2.88307 R6 2.04464 -0.00073 0.00031 -0.00300 -0.00269 2.04196 R7 2.04942 0.00095 -0.00184 0.00244 0.00060 2.05002 R8 2.91840 0.00112 -0.00121 0.00788 0.00667 2.92507 R9 2.04400 0.00209 -0.00042 0.00371 0.00329 2.04729 R10 2.05418 0.00099 -0.00287 0.00491 0.00203 2.05622 R11 2.86237 0.00676 0.00022 0.02727 0.02749 2.88986 R12 2.03640 -0.00105 0.00573 -0.01174 -0.00601 2.03039 R13 2.41091 0.06443 0.04282 0.11273 0.15555 2.56646 R14 2.02618 -0.00073 0.00636 -0.01153 -0.00516 2.02101 R15 2.02077 0.00448 -0.00036 0.01145 0.01109 2.03187 A1 2.04334 -0.00092 -0.00332 0.00777 -0.00393 2.03940 A2 2.11798 0.00095 0.00604 -0.00049 -0.00273 2.11525 A3 2.11889 0.00028 -0.00274 0.01005 -0.00098 2.11791 A4 2.09486 -0.00264 -0.00763 -0.00685 -0.01375 2.08111 A5 2.17098 -0.00003 0.00465 0.00301 0.00835 2.17934 A6 2.01722 0.00267 -0.00683 0.00677 0.00059 2.01781 A7 1.91461 -0.00070 0.00331 -0.01363 -0.01031 1.90430 A8 1.89652 0.00197 -0.00306 0.01363 0.01061 1.90714 A9 1.97365 -0.00328 -0.00754 -0.00127 -0.00880 1.96485 A10 1.86885 -0.00072 0.00448 -0.00406 0.00045 1.86930 A11 1.91280 0.00259 0.00074 0.00569 0.00637 1.91917 A12 1.89431 0.00026 0.00254 -0.00031 0.00231 1.89662 A13 1.91242 -0.00211 0.00387 -0.02657 -0.02273 1.88969 A14 1.90014 -0.00053 0.00294 0.00148 0.00424 1.90438 A15 2.00911 0.00254 -0.00066 0.00658 0.00575 2.01485 A16 1.86510 -0.00013 0.00528 -0.00979 -0.00442 1.86068 A17 1.89843 -0.00062 0.00381 -0.01435 -0.01061 1.88782 A18 1.87311 0.00074 -0.01542 0.04285 0.02727 1.90038 A19 2.00052 -0.00415 -0.02409 0.04152 0.01940 2.01992 A20 2.19265 0.00905 0.02133 -0.02310 0.00024 2.19289 A21 2.08937 -0.00491 -0.01324 -0.01098 -0.02216 2.06721 A22 2.17188 -0.00279 -0.01090 -0.00203 -0.02036 2.15152 A23 2.07668 0.00727 0.02550 -0.00248 0.01559 2.09227 A24 2.03066 -0.00401 -0.01361 0.02081 -0.00030 2.03036 D1 -3.12385 -0.00133 -0.02591 -0.01238 -0.03809 3.12124 D2 0.03516 -0.00140 0.05679 -0.22461 -0.16691 -0.13175 D3 -0.06763 0.00291 -0.02631 0.23551 0.20831 0.14068 D4 3.09139 0.00283 0.05640 0.02328 0.07948 -3.11231 D5 -0.91342 0.00047 -0.04772 0.12717 0.07976 -0.83366 D6 1.12432 0.00035 -0.04224 0.12247 0.08053 1.20484 D7 -3.05441 -0.00007 -0.04583 0.13073 0.08509 -2.96933 D8 2.24490 0.00045 0.03188 -0.07642 -0.04475 2.20015 D9 -2.00055 0.00032 0.03737 -0.08112 -0.04399 -2.04454 D10 0.10390 -0.00009 0.03378 -0.07286 -0.03942 0.06448 D11 -1.34152 0.00072 -0.01113 0.07320 0.06209 -1.27943 D12 0.69255 -0.00091 -0.00074 0.04742 0.04662 0.73918 D13 2.79585 0.00136 -0.01882 0.10836 0.08953 2.88538 D14 2.79967 0.00201 -0.01072 0.08749 0.07682 2.87649 D15 -1.44945 0.00038 -0.00033 0.06171 0.06136 -1.38809 D16 0.65385 0.00265 -0.01841 0.12266 0.10426 0.75811 D17 0.76419 0.00128 -0.01800 0.08937 0.07141 0.83560 D18 2.79826 -0.00035 -0.00762 0.06359 0.05594 2.85421 D19 -1.38163 0.00193 -0.02570 0.12454 0.09885 -1.28278 D20 2.63253 -0.00069 0.04508 -0.10214 -0.05747 2.57507 D21 -0.54806 -0.00086 -0.05376 0.12212 0.06867 -0.47939 D22 0.47927 0.00076 0.03738 -0.06060 -0.02359 0.45568 D23 -2.70133 0.00058 -0.06145 0.16366 0.10254 -2.59878 D24 -1.53262 0.00084 0.03740 -0.06430 -0.02718 -1.55980 D25 1.56997 0.00066 -0.06143 0.15996 0.09895 1.66892 D26 0.09040 -0.00283 0.06037 -0.20914 -0.14787 -0.05747 D27 3.13272 0.00288 0.10544 -0.00455 0.10088 -3.04959 D28 -3.09202 -0.00297 -0.04442 0.02665 -0.01777 -3.10979 D29 -0.04970 0.00273 0.00065 0.23123 0.23098 0.18128 Item Value Threshold Converged? Maximum Force 0.064435 0.000450 NO RMS Force 0.008733 0.000300 NO Maximum Displacement 0.194243 0.001800 NO RMS Displacement 0.064866 0.001200 NO Predicted change in Energy=-8.845054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.435647 5.178593 -4.877883 2 1 0 -6.744927 5.874520 -4.119117 3 1 0 -6.471594 5.521924 -5.894356 4 6 0 -6.194507 3.897063 -4.584982 5 1 0 -5.904840 3.223550 -5.372365 6 6 0 -6.161553 3.316004 -3.174694 7 1 0 -5.554756 3.950523 -2.544783 8 1 0 -7.164608 3.321794 -2.761553 9 6 0 -5.620522 1.866130 -3.141805 10 1 0 -6.381156 1.210457 -3.548299 11 1 0 -4.759923 1.791901 -3.803491 12 6 0 -5.228689 1.342316 -1.759529 13 1 0 -5.375466 0.289876 -1.600645 14 6 0 -4.812387 2.102467 -0.713907 15 1 0 -4.669134 3.160367 -0.777927 16 1 0 -4.478434 1.629950 0.192347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075032 0.000000 3 H 1.073492 1.830439 0.000000 4 C 1.336510 2.104835 2.105092 0.000000 5 H 2.085297 3.050249 2.424089 1.075872 0.000000 6 C 2.538743 2.788954 3.515504 1.525656 2.214545 7 H 2.779835 2.756230 3.811762 2.138820 2.940454 8 H 2.908253 2.921561 3.890410 2.144043 2.900519 9 C 3.827637 4.276285 4.654642 2.556737 2.626561 10 H 4.185316 4.712924 4.909268 2.885724 2.758013 11 H 3.928366 4.550565 4.605932 2.664670 2.412846 12 C 5.088999 5.329870 6.009221 3.929723 4.129021 13 H 5.980287 6.277450 6.856513 4.752777 4.807552 14 C 5.425515 5.436777 6.425161 4.485091 4.914419 15 H 4.899331 4.779027 5.916389 4.166911 4.758133 16 H 6.490823 6.460811 7.494538 5.559458 5.961562 6 7 8 9 10 6 C 0.000000 7 H 1.080557 0.000000 8 H 1.084822 1.741813 0.000000 9 C 1.547880 2.169206 2.155864 0.000000 10 H 2.149683 3.032811 2.385480 1.083378 0.000000 11 H 2.163988 2.622166 3.034587 1.088104 1.741148 12 C 2.601610 2.743299 2.944515 1.529249 2.131963 13 H 3.500431 3.784690 3.706921 2.218063 2.377444 14 C 3.057514 2.705277 3.348515 2.569752 3.360133 15 H 2.827725 2.128486 3.191900 2.857991 3.795805 16 H 4.124637 3.746386 4.336288 3.532240 4.217673 11 12 13 14 15 11 H 0.000000 12 C 2.144679 0.000000 13 H 2.736330 1.074438 0.000000 14 C 3.105596 1.358110 2.094958 0.000000 15 H 3.321894 2.140550 3.068468 1.069473 0.000000 16 H 4.009013 2.110790 2.411491 1.075218 1.822079 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 2.925280 0.468096 0.080380 2 1 0 2.904005 1.448640 -0.359819 3 1 0 3.886640 0.086224 0.367341 4 6 0 1.835644 -0.305569 0.100274 5 1 0 1.897252 -1.289060 0.532072 6 6 0 0.440320 0.142016 -0.324421 7 1 0 0.216995 1.091918 0.139707 8 1 0 0.426201 0.300126 -1.397566 9 6 0 -0.651906 -0.893071 0.038302 10 1 0 -0.560286 -1.734606 -0.637814 11 1 0 -0.461720 -1.275887 1.038926 12 6 0 -2.091185 -0.380856 -0.030378 13 1 0 -2.830598 -1.104614 -0.319963 14 6 0 -2.481989 0.907649 0.147070 15 1 0 -1.806650 1.695116 0.407040 16 1 0 -3.528829 1.152547 0.162725 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8687680 1.5083493 1.3681228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5185511533 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007047 -0.000291 -0.004317 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.679834361 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0027 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 -0.009922384 -0.028948246 0.005669153 2 1 0.004074616 0.001848343 -0.000081248 3 1 0.004129303 0.001110923 0.000767572 4 6 0.008401802 0.022792982 -0.002500666 5 1 -0.003795624 -0.000312562 -0.001708817 6 6 -0.002645128 0.000773528 -0.000233608 7 1 0.001097684 0.001373223 -0.000901466 8 1 0.000199809 -0.000448661 0.001478362 9 6 0.000786616 -0.001347955 0.002716391 10 1 -0.000319830 -0.001041441 -0.001753412 11 1 0.000677642 -0.000323081 0.001655328 12 6 0.001638135 0.036887092 0.034732804 13 1 0.005667371 -0.001365943 -0.001904744 14 6 -0.002315238 -0.034049929 -0.038751916 15 1 -0.001697979 0.001540336 -0.000607680 16 1 -0.005976794 0.001511390 0.001423948 ------------------------------------------------------------------- Cartesian Forces: Max 0.038751916 RMS 0.012052049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049619350 RMS 0.007095779 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.63D-04 DEPred=-8.85D-03 R=-1.84D-02 Trust test=-1.84D-02 RLast= 5.49D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00239 0.00256 Eigenvalues --- 0.00325 0.00420 0.00532 0.02719 0.03811 Eigenvalues --- 0.03948 0.05223 0.05304 0.09211 0.09669 Eigenvalues --- 0.12713 0.13086 0.14439 0.15669 0.15953 Eigenvalues --- 0.15999 0.16052 0.16758 0.20216 0.21718 Eigenvalues --- 0.21898 0.21969 0.27290 0.28500 0.28513 Eigenvalues --- 0.36497 0.36845 0.37129 0.37188 0.37221 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.43751 0.57724 RFO step: Lambda=-6.91288039D-03 EMin= 2.23532855D-03 Quartic linear search produced a step of -0.52162. Iteration 1 RMS(Cart)= 0.07267789 RMS(Int)= 0.02708575 Iteration 2 RMS(Cart)= 0.01918165 RMS(Int)= 0.00581089 Iteration 3 RMS(Cart)= 0.00083616 RMS(Int)= 0.00575517 Iteration 4 RMS(Cart)= 0.00000807 RMS(Int)= 0.00575517 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00575517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 -0.00003 -0.00371 0.01080 0.00709 2.03861 R2 2.02861 -0.00051 -0.00262 0.00567 0.00305 2.03166 R3 2.52564 -0.02600 -0.00134 -0.05843 -0.05977 2.46586 R4 2.03310 0.00042 -0.00437 0.01609 0.01172 2.04483 R5 2.88307 -0.00338 -0.00999 0.00767 -0.00232 2.88075 R6 2.04196 0.00090 0.00140 0.00058 0.00198 2.04394 R7 2.05002 0.00038 -0.00031 0.00247 0.00216 2.05217 R8 2.92507 -0.00229 -0.00348 -0.00002 -0.00350 2.92157 R9 2.04729 0.00151 -0.00172 0.00800 0.00628 2.05357 R10 2.05622 -0.00045 -0.00106 0.00174 0.00068 2.05690 R11 2.88986 -0.00685 -0.01434 0.00901 -0.00533 2.88453 R12 2.03039 0.00028 0.00313 0.00023 0.00336 2.03376 R13 2.56646 -0.04962 -0.08114 0.06975 -0.01139 2.55507 R14 2.02101 0.00133 0.00269 0.00344 0.00613 2.02714 R15 2.03187 -0.00132 -0.00579 0.01016 0.00437 2.03624 A1 2.03940 -0.00085 0.00205 -0.01310 -0.03626 2.00314 A2 2.11525 0.00171 0.00142 0.03560 0.01279 2.12804 A3 2.11791 0.00015 0.00051 0.02234 -0.00139 2.11652 A4 2.08111 -0.00025 0.00717 -0.01115 -0.00926 2.07185 A5 2.17934 -0.00203 -0.00436 0.00438 -0.00535 2.17399 A6 2.01781 0.00250 -0.00031 0.02049 0.01469 2.03250 A7 1.90430 0.00037 0.00538 -0.00963 -0.00419 1.90011 A8 1.90714 0.00124 -0.00554 0.01351 0.00797 1.91511 A9 1.96485 -0.00278 0.00459 -0.02605 -0.02144 1.94341 A10 1.86930 -0.00029 -0.00023 0.00117 0.00087 1.87017 A11 1.91917 0.00129 -0.00332 0.01718 0.01381 1.93298 A12 1.89662 0.00028 -0.00120 0.00524 0.00401 1.90064 A13 1.88969 0.00106 0.01185 -0.01734 -0.00543 1.88426 A14 1.90438 0.00076 -0.00221 0.01120 0.00914 1.91352 A15 2.01485 -0.00175 -0.00300 0.00932 0.00642 2.02127 A16 1.86068 -0.00037 0.00231 -0.00696 -0.00468 1.85600 A17 1.88782 0.00036 0.00553 -0.00983 -0.00426 1.88356 A18 1.90038 0.00002 -0.01422 0.01189 -0.00231 1.89806 A19 2.01992 -0.00181 -0.01012 -0.02257 -0.03869 1.98123 A20 2.19289 0.00338 -0.00013 0.06543 0.05935 2.25224 A21 2.06721 -0.00139 0.01156 -0.03095 -0.02537 2.04185 A22 2.15152 -0.00171 0.01062 -0.02708 -0.02470 2.12682 A23 2.09227 0.00216 -0.00813 0.06973 0.05336 2.14563 A24 2.03036 0.00037 0.00016 -0.02099 -0.02916 2.00120 D1 3.12124 0.00245 0.01987 0.10988 0.12785 -3.03410 D2 -0.13175 0.00513 0.08706 0.26579 0.34884 0.21709 D3 0.14068 -0.00511 -0.10866 -0.22643 -0.33107 -0.19039 D4 -3.11231 -0.00243 -0.04146 -0.07051 -0.11007 3.06080 D5 -0.83366 -0.00115 -0.04161 -0.05684 -0.09897 -0.93263 D6 1.20484 -0.00059 -0.04200 -0.05326 -0.09582 1.10902 D7 -2.96933 -0.00120 -0.04438 -0.05434 -0.09932 -3.06865 D8 2.20015 0.00129 0.02334 0.09224 0.11617 2.31632 D9 -2.04454 0.00186 0.02294 0.09582 0.11933 -1.92521 D10 0.06448 0.00125 0.02056 0.09474 0.11582 0.18031 D11 -1.27943 0.00059 -0.03239 0.07145 0.03903 -1.24040 D12 0.73918 0.00113 -0.02432 0.05975 0.03538 0.77455 D13 2.88538 0.00050 -0.04670 0.09106 0.04436 2.92974 D14 2.87649 0.00109 -0.04007 0.08938 0.04935 2.92584 D15 -1.38809 0.00164 -0.03200 0.07768 0.04569 -1.34240 D16 0.75811 0.00100 -0.05439 0.10899 0.05468 0.81279 D17 0.83560 0.00055 -0.03725 0.07527 0.03800 0.87360 D18 2.85421 0.00109 -0.02918 0.06356 0.03434 2.88855 D19 -1.28278 0.00046 -0.05156 0.09487 0.04333 -1.23945 D20 2.57507 0.00182 0.02998 0.09275 0.12272 2.69779 D21 -0.47939 -0.00057 -0.03582 -0.06898 -0.10467 -0.58407 D22 0.45568 0.00135 0.01231 0.11640 0.12868 0.58435 D23 -2.59878 -0.00104 -0.05349 -0.04532 -0.09872 -2.69750 D24 -1.55980 0.00158 0.01418 0.12362 0.13765 -1.42215 D25 1.66892 -0.00081 -0.05162 -0.03810 -0.08975 1.57918 D26 -0.05747 0.00261 0.07713 0.09197 0.16835 0.11088 D27 -3.04959 -0.00415 -0.05262 -0.08462 -0.13697 3.09662 D28 -3.10979 0.00017 0.00927 -0.07428 -0.06528 3.10812 D29 0.18128 -0.00659 -0.12048 -0.25086 -0.37060 -0.18933 Item Value Threshold Converged? Maximum Force 0.049619 0.000450 NO RMS Force 0.007096 0.000300 NO Maximum Displacement 0.215914 0.001800 NO RMS Displacement 0.082078 0.001200 NO Predicted change in Energy=-6.672480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.543928 5.118893 -4.911655 2 1 0 -6.640182 5.896394 -4.170033 3 1 0 -6.484857 5.469096 -5.926407 4 6 0 -6.198227 3.901356 -4.594159 5 1 0 -6.019097 3.188151 -5.387971 6 6 0 -6.155867 3.357815 -3.170556 7 1 0 -5.547431 4.014374 -2.563427 8 1 0 -7.155376 3.363849 -2.745983 9 6 0 -5.605734 1.913398 -3.135725 10 1 0 -6.357425 1.258025 -3.567432 11 1 0 -4.730055 1.839915 -3.778019 12 6 0 -5.247830 1.371678 -1.754267 13 1 0 -5.290153 0.298229 -1.689758 14 6 0 -4.756322 2.031949 -0.681609 15 1 0 -4.650816 3.099434 -0.673349 16 1 0 -4.574844 1.554877 0.267361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078785 0.000000 3 H 1.075106 1.814265 0.000000 4 C 1.304879 2.086956 2.077222 0.000000 5 H 2.056718 3.033760 2.389467 1.082075 0.000000 6 C 2.506673 2.770902 3.487185 1.524427 2.228099 7 H 2.779774 2.705048 3.782144 2.135458 2.980463 8 H 2.853801 2.950784 3.872565 2.149605 2.881337 9 C 3.782767 4.243128 4.604753 2.535755 2.620778 10 H 4.092434 4.685888 4.828470 2.840195 2.674737 11 H 3.914966 4.500809 4.567916 2.659163 2.464004 12 C 5.068589 5.314850 5.977109 3.920142 4.135002 13 H 5.932231 6.270071 6.790756 4.716213 4.749715 14 C 5.533357 5.536422 6.504592 4.569663 5.008118 15 H 5.062146 4.899731 6.047613 4.290724 4.909962 16 H 6.587998 6.542543 7.571791 5.636995 6.061043 6 7 8 9 10 6 C 0.000000 7 H 1.081605 0.000000 8 H 1.085964 1.744133 0.000000 9 C 1.546027 2.178308 2.158031 0.000000 10 H 2.146452 3.043284 2.397082 1.086703 0.000000 11 H 2.169325 2.621375 3.044611 1.088464 1.741055 12 C 2.602912 2.779991 2.931038 1.526429 2.128776 13 H 3.507604 3.826124 3.740681 2.190704 2.363459 14 C 3.148254 2.845541 3.433811 2.599662 3.389759 15 H 2.927111 2.283294 3.261679 2.895142 3.831321 16 H 4.191598 3.874070 4.360249 3.573831 4.239264 11 12 13 14 15 11 H 0.000000 12 C 2.140773 0.000000 13 H 2.655435 1.076217 0.000000 14 C 3.102470 1.352084 2.075361 0.000000 15 H 3.351364 2.123664 3.047718 1.072717 0.000000 16 H 4.058379 2.138563 2.433341 1.077533 1.810073 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 2.935307 0.433382 0.025992 2 1 0 2.905345 1.491360 -0.182724 3 1 0 3.874180 0.076227 0.409151 4 6 0 1.848302 -0.282061 0.122273 5 1 0 1.931933 -1.315428 0.432184 6 6 0 0.462195 0.189572 -0.302165 7 1 0 0.249423 1.132147 0.183789 8 1 0 0.448601 0.370962 -1.372786 9 6 0 -0.619310 -0.860367 0.041601 10 1 0 -0.491724 -1.705108 -0.630008 11 1 0 -0.452815 -1.241091 1.047624 12 6 0 -2.065738 -0.385692 -0.070267 13 1 0 -2.765864 -1.181825 -0.255307 14 6 0 -2.581092 0.840277 0.173747 15 1 0 -1.956107 1.682851 0.397771 16 1 0 -3.620956 1.079235 0.023218 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5129024 1.4804289 1.3522902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6195442264 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.014707 0.001113 -0.010082 Ang= -2.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007229 0.001324 -0.005853 Ang= -1.08 deg. Keep R1 ints in memory in canonical form, NReq=4722642. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678928375 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0023 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 0.022128041 0.025139565 -0.003066542 2 1 -0.008605435 -0.003471626 -0.000293678 3 1 -0.007957628 -0.002195900 -0.000631643 4 6 -0.011563524 -0.021152240 0.001932805 5 1 0.001389960 0.001621920 0.003918487 6 6 0.003540266 -0.000629836 -0.002005152 7 1 0.001908793 -0.000133370 0.000778626 8 1 0.001050195 -0.000381125 -0.000305058 9 6 -0.000338120 0.001488593 0.006509236 10 1 0.001061142 0.000152852 0.000076975 11 1 0.000404095 0.000743444 0.001812050 12 6 0.025066245 0.011840785 0.028173443 13 1 -0.004791581 -0.000449528 0.001843498 14 6 -0.028522503 -0.009656695 -0.030102999 15 1 0.001357878 0.001075764 -0.001554894 16 1 0.003872177 -0.003992600 -0.007085155 ------------------------------------------------------------------- Cartesian Forces: Max 0.030102999 RMS 0.010656903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045343604 RMS 0.006761311 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07016242 RMS(Int)= 0.02721700 Iteration 2 RMS(Cart)= 0.01955332 RMS(Int)= 0.00081833 Iteration 3 RMS(Cart)= 0.00092356 RMS(Int)= 0.00000057 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 8 7 6 DE= 1.63D-04 DEPred=-6.67D-03 R=-2.44D-02 Trust test=-2.44D-02 RLast= 5.49D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52162. Iteration 1 RMS(Cart)= 0.03542681 RMS(Int)= 0.00366062 Iteration 2 RMS(Cart)= 0.00109162 RMS(Int)= 0.00353552 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00353552 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00353552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 -0.00003 -0.00371 0.00000 0.00338 2.03490 R2 2.02861 -0.00051 -0.00262 0.00000 0.00043 2.02904 R3 2.52564 -0.02600 -0.00134 0.00000 -0.06112 2.46452 R4 2.03310 0.00042 -0.00437 0.00000 0.00735 2.04046 R5 2.88307 -0.00338 -0.00999 0.00000 -0.01231 2.87076 R6 2.04196 0.00090 0.00140 0.00000 0.00338 2.04534 R7 2.05002 0.00038 -0.00031 0.00000 0.00185 2.05186 R8 2.92507 -0.00229 -0.00348 0.00000 -0.00698 2.91809 R9 2.04729 0.00151 -0.00172 0.00000 0.00457 2.05185 R10 2.05622 -0.00045 -0.00106 0.00000 -0.00038 2.05584 R11 2.88986 -0.00685 -0.01434 0.00000 -0.01967 2.87019 R12 2.03039 0.00028 0.00313 0.00000 0.00650 2.03689 R13 2.56646 -0.04962 -0.08114 0.00000 -0.09252 2.47393 R14 2.02101 0.00133 0.00269 0.00000 0.00882 2.02984 R15 2.03187 -0.00132 -0.00579 0.00000 -0.00141 2.03046 A1 2.03940 -0.00085 0.00205 0.00000 -0.04839 1.99101 A2 2.11525 0.00171 0.00142 0.00000 0.00113 2.11638 A3 2.11791 0.00015 0.00051 0.00000 -0.01398 2.10393 A4 2.08111 -0.00025 0.00717 0.00000 -0.00551 2.07560 A5 2.17934 -0.00203 -0.00436 0.00000 -0.01310 2.16623 A6 2.01781 0.00250 -0.00031 0.00000 0.01095 2.02876 A7 1.90430 0.00037 0.00538 0.00000 0.00117 1.90547 A8 1.90714 0.00124 -0.00554 0.00000 0.00240 1.90953 A9 1.96485 -0.00278 0.00459 0.00000 -0.01685 1.94800 A10 1.86930 -0.00029 -0.00023 0.00000 0.00065 1.86995 A11 1.91917 0.00129 -0.00332 0.00000 0.01060 1.92976 A12 1.89662 0.00028 -0.00120 0.00000 0.00278 1.89940 A13 1.88969 0.00106 0.01185 0.00000 0.00642 1.89611 A14 1.90438 0.00076 -0.00221 0.00000 0.00712 1.91150 A15 2.01485 -0.00175 -0.00300 0.00000 0.00355 2.01841 A16 1.86068 -0.00037 0.00231 0.00000 -0.00246 1.85822 A17 1.88782 0.00036 0.00553 0.00000 0.00126 1.88908 A18 1.90038 0.00002 -0.01422 0.00000 -0.01637 1.88400 A19 2.01992 -0.00181 -0.01012 0.00000 -0.05220 1.96772 A20 2.19289 0.00338 -0.00013 0.00000 0.05578 2.24867 A21 2.06721 -0.00139 0.01156 0.00000 -0.01744 2.04977 A22 2.15152 -0.00171 0.01062 0.00000 -0.02227 2.12925 A23 2.09227 0.00216 -0.00813 0.00000 0.03704 2.12931 A24 2.03036 0.00037 0.00016 0.00000 -0.03749 1.99287 D1 -3.16194 0.00245 0.01987 0.00000 0.14553 -3.01642 D2 -0.13175 0.00513 0.08706 0.00000 0.43342 0.30167 D3 0.14068 -0.00511 -0.10866 0.00000 -0.43724 -0.29656 D4 3.17087 -0.00243 -0.04146 0.00000 -0.14934 3.02153 D5 -0.83366 -0.00115 -0.04161 0.00000 -0.14058 -0.97423 D6 1.20484 -0.00059 -0.04200 0.00000 -0.13777 1.06707 D7 -2.96933 -0.00120 -0.04438 0.00000 -0.14357 -3.11290 D8 2.20015 0.00129 0.02334 0.00000 0.13939 2.33954 D9 -2.04454 0.00186 0.02294 0.00000 0.14220 -1.90234 D10 0.06448 0.00125 0.02056 0.00000 0.13639 0.20088 D11 -1.27943 0.00059 -0.03239 0.00000 0.00665 -1.27278 D12 0.73918 0.00113 -0.02432 0.00000 0.01111 0.75028 D13 2.88538 0.00050 -0.04670 0.00000 -0.00235 2.88303 D14 2.87649 0.00109 -0.04007 0.00000 0.00924 2.88573 D15 -1.38809 0.00164 -0.03200 0.00000 0.01369 -1.37440 D16 0.75811 0.00100 -0.05439 0.00000 0.00024 0.75835 D17 0.83560 0.00055 -0.03725 0.00000 0.00076 0.83636 D18 2.85421 0.00109 -0.02918 0.00000 0.00521 2.85942 D19 -1.28278 0.00046 -0.05156 0.00000 -0.00824 -1.29102 D20 2.57507 0.00182 0.02998 0.00000 0.15223 2.72729 D21 -0.47939 -0.00057 -0.03582 0.00000 -0.13992 -0.61931 D22 0.45568 0.00135 0.01231 0.00000 0.14049 0.59616 D23 -2.59878 -0.00104 -0.05349 0.00000 -0.15166 -2.75044 D24 -1.55980 0.00158 0.01418 0.00000 0.15123 -1.40857 D25 1.66892 -0.00081 -0.05162 0.00000 -0.14092 1.52801 D26 -0.05747 0.00261 0.07713 0.00000 0.24502 0.18755 D27 3.23360 -0.00415 -0.05262 0.00000 -0.18818 3.04541 D28 3.17340 0.00017 0.00927 0.00000 -0.05742 3.11597 D29 0.18128 -0.00659 -0.12048 0.00000 -0.49062 -0.30935 Item Value Threshold Converged? Maximum Force 0.045344 0.000450 NO RMS Force 0.006761 0.000300 NO Maximum Displacement 0.108879 0.001800 NO RMS Displacement 0.035539 0.001200 NO Predicted change in Energy=-3.185509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.556658 5.109327 -4.897140 2 1 0 -6.636883 5.881577 -4.150991 3 1 0 -6.432943 5.478285 -5.897861 4 6 0 -6.174381 3.902493 -4.583659 5 1 0 -5.994134 3.189820 -5.374543 6 6 0 -6.171262 3.350337 -3.168419 7 1 0 -5.581694 4.000087 -2.534613 8 1 0 -7.184120 3.354699 -2.777191 9 6 0 -5.625472 1.906554 -3.122406 10 1 0 -6.371156 1.240035 -3.545086 11 1 0 -4.746734 1.829647 -3.759145 12 6 0 -5.251627 1.388704 -1.744382 13 1 0 -5.271864 0.312713 -1.683969 14 6 0 -4.726650 2.039781 -0.737223 15 1 0 -4.647861 3.111012 -0.730966 16 1 0 -4.584704 1.582363 0.224602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076821 0.000000 3 H 1.073721 1.804381 0.000000 4 C 1.304169 2.077952 2.068116 0.000000 5 H 2.056418 3.025849 2.388197 1.079764 0.000000 6 C 2.496208 2.754891 3.470806 1.519141 2.219037 7 H 2.786126 2.695571 3.771091 2.135272 2.981919 8 H 2.822518 2.927781 3.848696 2.140788 2.861728 9 C 3.778167 4.228682 4.594826 2.533838 2.618169 10 H 4.102912 4.688458 4.847899 2.864618 2.700133 11 H 3.914992 4.488245 4.553017 2.648526 2.452670 12 C 5.048368 5.281724 5.947400 3.902832 4.119879 13 H 5.914615 6.241932 6.766692 4.702048 4.734950 14 C 5.484155 5.482900 6.431713 4.512282 4.943060 15 H 4.999378 4.829991 5.957122 4.218999 4.835439 16 H 6.523827 6.468423 7.488575 5.570409 5.993400 6 7 8 9 10 6 C 0.000000 7 H 1.082347 0.000000 8 H 1.085798 1.744459 0.000000 9 C 1.544187 2.174924 2.155384 0.000000 10 H 2.152953 3.043384 2.392149 1.085795 0.000000 11 H 2.165811 2.628202 3.038235 1.087903 1.741324 12 C 2.592607 2.748223 2.943868 1.518841 2.125554 13 H 3.498523 3.796882 3.755734 2.175883 2.352047 14 C 3.116918 2.793656 3.453931 2.552396 3.350834 15 H 2.884304 2.217125 3.267879 2.850514 3.793359 16 H 4.141919 3.801664 4.348437 3.520051 4.185588 11 12 13 14 15 11 H 0.000000 12 C 2.123351 0.000000 13 H 2.623586 1.077876 0.000000 14 C 3.029286 1.309149 2.043612 0.000000 15 H 3.289612 2.087556 3.021270 1.074143 0.000000 16 H 3.994702 2.087867 2.393082 1.074471 1.803848 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 2.923998 0.420470 0.011862 2 1 0 2.888424 1.476020 -0.198118 3 1 0 3.842422 0.094169 0.462311 4 6 0 1.832128 -0.278943 0.151492 5 1 0 1.907769 -1.305980 0.476087 6 6 0 0.461880 0.177355 -0.319679 7 1 0 0.233996 1.136938 0.126129 8 1 0 0.479616 0.320596 -1.395841 9 6 0 -0.632091 -0.855669 0.027602 10 1 0 -0.521600 -1.712519 -0.630083 11 1 0 -0.477675 -1.222181 1.040201 12 6 0 -2.063227 -0.357834 -0.076735 13 1 0 -2.771633 -1.155401 -0.231216 14 6 0 -2.541711 0.829206 0.198692 15 1 0 -1.901820 1.670744 0.388787 16 1 0 -3.565364 1.090103 0.002336 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6543441 1.4996651 1.3735126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9986066178 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.011779 0.001276 -0.007791 Ang= -1.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003162 0.000123 0.002250 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=4722669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.675485582 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032598576 0.028825377 -0.003347220 2 1 -0.011981493 -0.002323033 0.001115561 3 1 -0.011794033 -0.002163521 -0.003416872 4 6 -0.018454485 -0.024240168 0.001969345 5 1 0.003978428 0.001482398 0.002291261 6 6 0.003463051 -0.001508074 0.000387596 7 1 0.001414851 -0.000044421 -0.000014145 8 1 0.001026185 -0.000188161 0.000312762 9 6 0.000982576 0.002354078 0.003231843 10 1 0.000332207 0.000738409 -0.000335690 11 1 0.000153009 0.000673902 0.000224866 12 6 0.013134616 -0.017505476 -0.014889683 13 1 -0.007704991 -0.000079731 0.003427223 14 6 -0.021286190 0.018158950 0.015022011 15 1 0.004148669 0.000418614 -0.001647941 16 1 0.009989025 -0.004599141 -0.004330917 ------------------------------------------------------------------- Cartesian Forces: Max 0.032598576 RMS 0.010349791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021293866 RMS 0.004771577 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 6 ITU= 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71425. Iteration 1 RMS(Cart)= 0.06739922 RMS(Int)= 0.00340899 Iteration 2 RMS(Cart)= 0.00358889 RMS(Int)= 0.00070783 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00070776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 -0.00750 0.00000 -0.00750 2.02740 R2 2.02904 0.00108 -0.00389 0.00000 -0.00389 2.02515 R3 2.46452 0.02129 0.04182 0.00000 0.04182 2.50634 R4 2.04046 -0.00199 -0.01123 0.00000 -0.01123 2.02922 R5 2.87076 0.00188 -0.00488 0.00000 -0.00488 2.86588 R6 2.04534 0.00074 -0.00050 0.00000 -0.00050 2.04484 R7 2.05186 -0.00085 -0.00175 0.00000 -0.00175 2.05011 R8 2.91809 -0.00022 0.00022 0.00000 0.00022 2.91831 R9 2.05185 -0.00055 -0.00561 0.00000 -0.00561 2.04624 R10 2.05584 -0.00006 -0.00118 0.00000 -0.00118 2.05466 R11 2.87019 -0.00139 -0.00559 0.00000 -0.00559 2.86461 R12 2.03689 0.00042 -0.00035 0.00000 -0.00035 2.03654 R13 2.47393 0.01104 -0.04502 0.00000 -0.04502 2.42892 R14 2.02984 0.00071 -0.00261 0.00000 -0.00261 2.02722 R15 2.03046 -0.00060 -0.00691 0.00000 -0.00691 2.02354 A1 1.99101 0.00031 0.03737 0.00000 0.04047 2.03148 A2 2.11638 0.00289 0.00114 0.00000 0.00419 2.12057 A3 2.10393 0.00435 0.01069 0.00000 0.01374 2.11766 A4 2.07560 0.00022 0.01375 0.00000 0.01444 2.09004 A5 2.16623 0.00240 0.00339 0.00000 0.00409 2.17032 A6 2.02876 -0.00209 -0.00824 0.00000 -0.00753 2.02123 A7 1.90547 -0.00010 0.00653 0.00000 0.00651 1.91198 A8 1.90953 -0.00124 -0.00929 0.00000 -0.00930 1.90023 A9 1.94800 0.00295 0.01832 0.00000 0.01832 1.96632 A10 1.86995 0.00066 -0.00079 0.00000 -0.00077 1.86918 A11 1.92976 -0.00188 -0.01212 0.00000 -0.01208 1.91768 A12 1.89940 -0.00049 -0.00364 0.00000 -0.00364 1.89577 A13 1.89611 0.00092 0.01165 0.00000 0.01164 1.90775 A14 1.91150 -0.00024 -0.00811 0.00000 -0.00807 1.90342 A15 2.01841 -0.00255 -0.00664 0.00000 -0.00661 2.01179 A16 1.85822 -0.00015 0.00491 0.00000 0.00490 1.86312 A17 1.88908 0.00041 0.00668 0.00000 0.00668 1.89575 A18 1.88400 0.00177 -0.00778 0.00000 -0.00774 1.87626 A19 1.96772 0.00498 0.02343 0.00000 0.02416 1.99189 A20 2.24867 -0.00921 -0.04001 0.00000 -0.03928 2.20939 A21 2.04977 0.00476 0.02829 0.00000 0.02901 2.07878 A22 2.12925 0.00238 0.03045 0.00000 0.03133 2.16058 A23 2.12931 -0.00127 -0.03759 0.00000 -0.03671 2.09260 A24 1.99287 0.00190 0.02699 0.00000 0.02788 2.02075 D1 -3.01642 -0.00880 -0.07674 0.00000 -0.07667 -3.09309 D2 0.30167 -0.01229 -0.19035 0.00000 -0.18996 0.11171 D3 -0.29656 0.01240 0.16351 0.00000 0.16312 -0.13343 D4 3.02153 0.00891 0.04990 0.00000 0.04983 3.07136 D5 -0.97423 0.00202 0.04344 0.00000 0.04351 -0.93072 D6 1.06707 0.00205 0.04088 0.00000 0.04098 1.10806 D7 -3.11290 0.00251 0.04177 0.00000 0.04190 -3.07100 D8 2.33954 -0.00158 -0.06760 0.00000 -0.06772 2.27182 D9 -1.90234 -0.00155 -0.07015 0.00000 -0.07025 -1.97259 D10 0.20088 -0.00110 -0.06926 0.00000 -0.06934 0.13154 D11 -1.27278 0.00077 -0.04910 0.00000 -0.04909 -1.32187 D12 0.75028 0.00097 -0.04124 0.00000 -0.04121 0.70907 D13 2.88303 0.00128 -0.06227 0.00000 -0.06227 2.82076 D14 2.88573 0.00018 -0.06147 0.00000 -0.06149 2.82424 D15 -1.37440 0.00038 -0.05360 0.00000 -0.05361 -1.42801 D16 0.75835 0.00070 -0.07464 0.00000 -0.07466 0.68368 D17 0.83636 0.00077 -0.05154 0.00000 -0.05154 0.78482 D18 2.85942 0.00096 -0.04368 0.00000 -0.04366 2.81576 D19 -1.29102 0.00128 -0.06471 0.00000 -0.06472 -1.35574 D20 2.72729 -0.00127 -0.06768 0.00000 -0.06771 2.65958 D21 -0.61931 0.00272 0.05089 0.00000 0.05093 -0.56838 D22 0.59616 -0.00104 -0.08349 0.00000 -0.08352 0.51264 D23 -2.75044 0.00296 0.03508 0.00000 0.03512 -2.71532 D24 -1.40857 -0.00198 -0.08860 0.00000 -0.08865 -1.49722 D25 1.52801 0.00202 0.02997 0.00000 0.03000 1.55800 D26 0.18755 -0.00563 -0.06939 0.00000 -0.06926 0.11829 D27 3.04541 0.00783 0.06236 0.00000 0.06238 3.10779 D28 3.11597 -0.00155 0.05370 0.00000 0.05368 -3.11353 D29 -0.30935 0.01191 0.18545 0.00000 0.18532 -0.12403 Item Value Threshold Converged? Maximum Force 0.021294 0.000450 NO RMS Force 0.004772 0.000300 NO Maximum Displacement 0.193089 0.001800 NO RMS Displacement 0.067783 0.001200 NO Predicted change in Energy=-8.033168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.491275 5.146961 -4.869808 2 1 0 -6.713882 5.865727 -4.105062 3 1 0 -6.392348 5.527269 -5.866822 4 6 0 -6.156707 3.898726 -4.571416 5 1 0 -5.896075 3.214608 -5.356999 6 6 0 -6.185785 3.316365 -3.171433 7 1 0 -5.611724 3.946713 -2.505084 8 1 0 -7.209051 3.319815 -2.811061 9 6 0 -5.648972 1.869362 -3.117654 10 1 0 -6.396774 1.195067 -3.515934 11 1 0 -4.778630 1.789307 -3.764391 12 6 0 -5.240937 1.381321 -1.741706 13 1 0 -5.321240 0.314611 -1.610936 14 6 0 -4.742982 2.091743 -0.793336 15 1 0 -4.650870 3.159799 -0.833144 16 1 0 -4.520889 1.640040 0.151797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072854 0.000000 3 H 1.071661 1.822563 0.000000 4 C 1.326296 2.096907 2.094219 0.000000 5 H 2.079808 3.043778 2.419629 1.073819 0.000000 6 C 2.515728 2.765827 3.492262 1.516557 2.207031 7 H 2.793945 2.730805 3.795895 2.137531 2.958083 8 H 2.844662 2.898499 3.857140 2.131059 2.866491 9 C 3.810797 4.252052 4.635819 2.547458 2.624008 10 H 4.178441 4.718336 4.928962 2.912293 2.778267 11 H 3.927969 4.525313 4.582212 2.645758 2.411757 12 C 5.052565 5.278723 5.960806 3.896565 4.106153 13 H 5.944816 6.242996 6.814077 4.723170 4.772150 14 C 5.385955 5.393972 6.345353 4.420147 4.839160 15 H 4.861128 4.720541 5.828857 4.097345 4.692420 16 H 6.434084 6.386431 7.405180 5.485099 5.892134 6 7 8 9 10 6 C 0.000000 7 H 1.082084 0.000000 8 H 1.084874 1.743008 0.000000 9 C 1.544305 2.166107 2.152129 0.000000 10 H 2.159422 3.034745 2.381427 1.082825 0.000000 11 H 2.159535 2.633306 3.026258 1.087277 1.741621 12 C 2.584811 2.702122 2.962220 1.515885 2.125684 13 H 3.491864 3.751806 3.746383 2.189716 2.358176 14 C 3.039198 2.669402 3.414802 2.504541 3.309320 15 H 2.801441 2.082752 3.237599 2.807209 3.755758 16 H 4.077475 3.683704 4.338938 3.466190 4.143573 11 12 13 14 15 11 H 0.000000 12 C 2.114576 0.000000 13 H 2.665806 1.077692 0.000000 14 C 2.986620 1.285327 2.039865 0.000000 15 H 3.238329 2.082462 3.024806 1.072759 0.000000 16 H 3.927498 2.042244 2.346178 1.070812 1.815674 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 2.914402 0.436549 0.039152 2 1 0 2.884952 1.440115 -0.339006 3 1 0 3.842810 0.116013 0.467839 4 6 0 1.812747 -0.292744 0.155562 5 1 0 1.868177 -1.277912 0.579186 6 6 0 0.446855 0.134196 -0.346439 7 1 0 0.202777 1.109613 0.053427 8 1 0 0.484741 0.232505 -1.426185 9 6 0 -0.663350 -0.875479 0.018085 10 1 0 -0.589600 -1.738661 -0.631521 11 1 0 -0.500184 -1.231746 1.032295 12 6 0 -2.077979 -0.335452 -0.053362 13 1 0 -2.824858 -1.083265 -0.263994 14 6 0 -2.451889 0.868684 0.196267 15 1 0 -1.772864 1.676090 0.390772 16 1 0 -3.480670 1.142724 0.081595 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2897996 1.5279664 1.3953960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6944640846 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003518 0.000373 -0.002345 Ang= -0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.008275 -0.000903 0.005447 Ang= 1.14 deg. Keep R1 ints in memory in canonical form, NReq=4722766. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680874877 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0013 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 0.019390573 -0.010295263 0.004262439 2 1 -0.004812158 0.000421331 0.000606938 3 1 -0.005497942 -0.000674561 -0.002122918 4 6 -0.011271400 0.009979296 -0.003110760 5 1 0.001721763 0.000402425 -0.002228799 6 6 -0.001653263 -0.000657349 0.002647268 7 1 0.000479999 0.001132772 -0.001800459 8 1 0.000242492 -0.000157971 0.001979805 9 6 0.002905009 0.000635709 -0.001790575 10 1 -0.001123341 0.000164911 -0.001782001 11 1 0.000100003 -0.000186267 -0.000991163 12 6 -0.012219837 -0.025290182 -0.036624056 13 1 -0.001591813 0.000924239 0.000978150 14 6 0.003174894 0.023761253 0.039131870 15 1 0.003389606 -0.000643373 -0.001110272 16 1 0.006765414 0.000483030 0.001954533 ------------------------------------------------------------------- Cartesian Forces: Max 0.039131870 RMS 0.010351577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047704970 RMS 0.006315893 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 6 10 ITU= 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00237 0.00239 0.00248 Eigenvalues --- 0.00312 0.00448 0.02204 0.02944 0.03854 Eigenvalues --- 0.03956 0.05233 0.05308 0.09233 0.09672 Eigenvalues --- 0.12482 0.13047 0.13219 0.15852 0.15954 Eigenvalues --- 0.16002 0.16109 0.16664 0.20374 0.21507 Eigenvalues --- 0.21930 0.22225 0.26884 0.28469 0.28546 Eigenvalues --- 0.35727 0.36756 0.37124 0.37182 0.37221 Eigenvalues --- 0.37226 0.37230 0.37230 0.37233 0.37262 Eigenvalues --- 0.38607 0.75500 RFO step: Lambda=-9.14519285D-03 EMin= 2.16622065D-03 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.08177848 RMS(Int)= 0.00603976 Iteration 2 RMS(Cart)= 0.00596092 RMS(Int)= 0.00313865 Iteration 3 RMS(Cart)= 0.00001512 RMS(Int)= 0.00313861 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00313861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02740 0.00171 0.00000 0.00625 0.00625 2.03365 R2 2.02515 0.00123 0.00000 0.00305 0.00305 2.02819 R3 2.50634 -0.01284 -0.00001 -0.08002 -0.08003 2.42630 R4 2.02922 0.00179 0.00000 0.00802 0.00802 2.03725 R5 2.86588 0.00232 0.00000 -0.00038 -0.00038 2.86550 R6 2.04484 -0.00019 0.00000 0.00118 0.00119 2.04603 R7 2.05011 0.00043 0.00000 0.00302 0.00302 2.05314 R8 2.91831 0.00062 0.00000 -0.00248 -0.00248 2.91584 R9 2.04624 0.00133 0.00000 0.00762 0.00763 2.05387 R10 2.05466 0.00068 0.00000 0.00266 0.00266 2.05731 R11 2.86461 0.00405 0.00000 -0.00165 -0.00164 2.86296 R12 2.03654 -0.00068 0.00000 -0.00285 -0.00285 2.03369 R13 2.42892 0.04770 0.00002 0.03840 0.03841 2.46733 R14 2.02722 -0.00031 0.00000 -0.00014 -0.00013 2.02709 R15 2.02354 0.00292 0.00000 0.00665 0.00665 2.03019 A1 2.03148 -0.00048 -0.00001 0.00104 -0.01171 2.01977 A2 2.12057 0.00090 0.00000 0.02424 0.01159 2.13216 A3 2.11766 0.00093 0.00000 0.02030 0.00764 2.12530 A4 2.09004 -0.00181 0.00000 -0.00883 -0.00886 2.08119 A5 2.17032 0.00050 0.00000 -0.00859 -0.00862 2.16170 A6 2.02123 0.00135 0.00000 0.01666 0.01663 2.03785 A7 1.91198 -0.00045 0.00000 -0.01125 -0.01120 1.90078 A8 1.90023 0.00106 0.00000 0.01458 0.01462 1.91485 A9 1.96632 -0.00150 -0.00001 -0.01724 -0.01724 1.94908 A10 1.86918 -0.00032 0.00000 -0.00009 -0.00010 1.86908 A11 1.91768 0.00120 0.00000 0.01399 0.01387 1.93155 A12 1.89577 0.00006 0.00000 0.00099 0.00102 1.89679 A13 1.90775 -0.00106 0.00000 -0.01056 -0.01061 1.89714 A14 1.90342 -0.00037 0.00000 0.00451 0.00437 1.90780 A15 2.01179 0.00058 0.00000 0.00089 0.00078 2.01257 A16 1.86312 -0.00019 0.00000 -0.00756 -0.00751 1.85561 A17 1.89575 -0.00015 0.00000 -0.00850 -0.00853 1.88722 A18 1.87626 0.00117 0.00000 0.02094 0.02087 1.89714 A19 1.99189 -0.00124 -0.00001 -0.01519 -0.01519 1.97669 A20 2.20939 0.00328 0.00001 0.02692 0.02693 2.23632 A21 2.07878 -0.00195 -0.00001 -0.01201 -0.01202 2.06677 A22 2.16058 -0.00138 -0.00001 -0.00512 -0.01298 2.14760 A23 2.09260 0.00456 0.00001 0.03752 0.02968 2.12228 A24 2.02075 -0.00216 -0.00001 -0.00273 -0.01061 2.01014 D1 -3.09309 -0.00339 0.00003 -0.14288 -0.14217 3.04792 D2 0.11171 -0.00448 0.00007 -0.12838 -0.12775 -0.01605 D3 -0.13343 0.00556 -0.00006 0.16239 0.16177 0.02834 D4 3.07136 0.00447 -0.00002 0.17689 0.17619 -3.03563 D5 -0.93072 0.00083 -0.00001 0.01912 0.01914 -0.91158 D6 1.10806 0.00080 -0.00001 0.02100 0.02095 1.12901 D7 -3.07100 0.00064 -0.00001 0.02117 0.02102 -3.04998 D8 2.27182 -0.00012 0.00002 0.03390 0.03405 2.30587 D9 -1.97259 -0.00014 0.00002 0.03578 0.03586 -1.93673 D10 0.13154 -0.00031 0.00002 0.03595 0.03592 0.16746 D11 -1.32187 0.00070 0.00002 0.08050 0.08049 -1.24139 D12 0.70907 -0.00032 0.00001 0.06807 0.06804 0.77711 D13 2.82076 0.00132 0.00002 0.09935 0.09933 2.92009 D14 2.82424 0.00145 0.00002 0.09679 0.09687 2.92111 D15 -1.42801 0.00042 0.00002 0.08436 0.08442 -1.34358 D16 0.68368 0.00206 0.00003 0.11565 0.11571 0.79939 D17 0.78482 0.00112 0.00002 0.08850 0.08852 0.87333 D18 2.81576 0.00009 0.00001 0.07607 0.07607 2.89183 D19 -1.35574 0.00173 0.00002 0.10735 0.10736 -1.24838 D20 2.65958 -0.00083 0.00002 0.02958 0.02956 2.68915 D21 -0.56838 0.00025 -0.00002 0.02492 0.02486 -0.54352 D22 0.51264 0.00028 0.00003 0.04946 0.04945 0.56209 D23 -2.71532 0.00136 -0.00001 0.04480 0.04475 -2.67057 D24 -1.49722 -0.00004 0.00003 0.05172 0.05182 -1.44540 D25 1.55800 0.00104 -0.00001 0.04706 0.04712 1.60512 D26 0.11829 -0.00375 0.00002 -0.11078 -0.11048 0.00781 D27 3.10779 0.00437 -0.00002 0.13146 0.13116 -3.04423 D28 -3.11353 -0.00257 -0.00002 -0.11566 -0.11539 3.05426 D29 -0.12403 0.00555 -0.00006 0.12658 0.12624 0.00221 Item Value Threshold Converged? Maximum Force 0.047705 0.000450 NO RMS Force 0.006316 0.000300 NO Maximum Displacement 0.293250 0.001800 NO RMS Displacement 0.081832 0.001200 NO Predicted change in Energy=-5.760553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.450507 5.118317 -4.882142 2 1 0 -6.725992 5.839490 -4.132378 3 1 0 -6.547529 5.444382 -5.900073 4 6 0 -6.151430 3.905208 -4.586449 5 1 0 -5.967187 3.199679 -5.380494 6 6 0 -6.131565 3.360941 -3.171274 7 1 0 -5.518292 4.006771 -2.555592 8 1 0 -7.135319 3.382961 -2.756040 9 6 0 -5.609897 1.909507 -3.126199 10 1 0 -6.361310 1.255530 -3.560893 11 1 0 -4.727613 1.824294 -3.758293 12 6 0 -5.270742 1.385682 -1.745673 13 1 0 -5.342213 0.314672 -1.668180 14 6 0 -4.828275 2.055027 -0.715658 15 1 0 -4.653341 3.113142 -0.736874 16 1 0 -4.536930 1.561830 0.193223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076163 0.000000 3 H 1.073274 1.820084 0.000000 4 C 1.283944 2.068272 2.061931 0.000000 5 H 2.040374 3.016982 2.376016 1.078065 0.000000 6 C 2.473289 2.724017 3.458337 1.516358 2.221189 7 H 2.741787 2.702528 3.783069 2.129686 2.972033 8 H 2.828558 2.845416 3.805247 2.142704 2.878522 9 C 3.753188 4.207474 4.590085 2.531485 2.621841 10 H 4.083476 4.633819 4.801347 2.848967 2.691840 11 H 3.883554 4.500584 4.583051 2.653922 2.461659 12 C 5.016158 5.258376 5.946619 3.897901 4.121595 13 H 5.884969 6.205701 6.758375 4.697135 4.742903 14 C 5.419868 5.440356 6.428198 4.489648 4.936401 15 H 4.943053 4.822686 5.973379 4.206051 4.826685 16 H 6.486116 6.465384 7.499665 5.562670 5.982851 6 7 8 9 10 6 C 0.000000 7 H 1.082712 0.000000 8 H 1.086474 1.744733 0.000000 9 C 1.542994 2.175431 2.152904 0.000000 10 H 2.153449 3.048054 2.402674 1.086860 0.000000 11 H 2.162628 2.614358 3.038257 1.088683 1.741099 12 C 2.583603 2.754516 2.913179 1.515015 2.121626 13 H 3.487424 3.801328 3.716593 2.177377 2.346515 14 C 3.071487 2.769618 3.353956 2.538271 3.329378 15 H 2.858820 2.203280 3.210926 2.841234 3.787210 16 H 4.135155 3.807465 4.332008 3.505809 4.185160 11 12 13 14 15 11 H 0.000000 12 C 2.130260 0.000000 13 H 2.650521 1.076185 0.000000 14 C 3.053031 1.305654 2.049455 0.000000 15 H 3.285668 2.093557 3.028747 1.072688 0.000000 16 H 3.964811 2.080583 2.380904 1.074332 1.812513 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 2.890941 0.437176 0.060939 2 1 0 2.872908 1.442046 -0.323820 3 1 0 3.863595 0.039064 0.278578 4 6 0 1.832844 -0.286641 0.131871 5 1 0 1.918306 -1.315285 0.443018 6 6 0 0.455659 0.186621 -0.290891 7 1 0 0.240936 1.126315 0.202195 8 1 0 0.446138 0.377750 -1.360379 9 6 0 -0.630997 -0.859605 0.033798 10 1 0 -0.514796 -1.703602 -0.641059 11 1 0 -0.469282 -1.246702 1.038404 12 6 0 -2.058946 -0.364577 -0.071925 13 1 0 -2.766066 -1.148484 -0.280837 14 6 0 -2.513265 0.839407 0.148866 15 1 0 -1.883989 1.657832 0.440160 16 1 0 -3.565167 1.056775 0.127791 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6760941 1.5215629 1.3881958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8743559855 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.012647 0.000327 -0.005469 Ang= -1.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682226786 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0011 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 -0.019028722 0.042918078 -0.012797887 2 1 0.003734091 0.001316762 -0.000080862 3 1 0.003763143 0.002143091 -0.000348970 4 6 0.003862085 -0.042217172 0.008481032 5 1 0.002396518 -0.000331494 0.002034634 6 6 0.002597762 -0.002655325 0.001166440 7 1 0.001230387 -0.000776541 0.000012560 8 1 0.001028683 -0.000056309 -0.000224725 9 6 -0.001554184 0.001580619 0.001282476 10 1 0.000401830 0.001483053 -0.000750150 11 1 0.000386268 0.000140733 0.001657800 12 6 -0.000778302 -0.013023999 -0.012150339 13 1 -0.001910756 -0.000658996 0.002047069 14 6 0.009954978 0.009315521 0.009151806 15 1 -0.003255176 0.001256514 0.000540326 16 1 -0.002828608 -0.000434536 -0.000021210 ------------------------------------------------------------------- Cartesian Forces: Max 0.042918078 RMS 0.010133221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049551678 RMS 0.006519026 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 6 10 11 DE= -1.35D-03 DEPred=-5.76D-03 R= 2.35D-01 Trust test= 2.35D-01 RLast= 5.07D-01 DXMaxT set to 3.57D-01 ITU= 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00237 0.00239 0.00252 Eigenvalues --- 0.00286 0.00550 0.02785 0.03796 0.04035 Eigenvalues --- 0.04586 0.05208 0.05310 0.09097 0.09685 Eigenvalues --- 0.12699 0.13080 0.14940 0.15910 0.15951 Eigenvalues --- 0.16000 0.16110 0.16802 0.20883 0.21587 Eigenvalues --- 0.21931 0.22549 0.26514 0.28407 0.28520 Eigenvalues --- 0.36598 0.36738 0.37152 0.37182 0.37222 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37270 Eigenvalues --- 0.49158 0.66359 RFO step: Lambda=-4.54099544D-03 EMin= 2.26548819D-03 Quartic linear search produced a step of -0.41101. Iteration 1 RMS(Cart)= 0.08175817 RMS(Int)= 0.00377912 Iteration 2 RMS(Cart)= 0.00445646 RMS(Int)= 0.00077590 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00077583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 -0.00013 -0.00257 0.00307 0.00050 2.03415 R2 2.02819 0.00064 -0.00125 0.00302 0.00176 2.02996 R3 2.42630 0.04955 0.03289 0.04489 0.07779 2.50409 R4 2.03725 -0.00087 -0.00330 0.00308 -0.00022 2.03703 R5 2.86550 0.00397 0.00015 0.01531 0.01546 2.88096 R6 2.04603 0.00024 -0.00049 -0.00126 -0.00175 2.04428 R7 2.05314 -0.00104 -0.00124 -0.00060 -0.00184 2.05130 R8 2.91584 0.00051 0.00102 0.00552 0.00654 2.92238 R9 2.05387 -0.00087 -0.00313 0.00001 -0.00313 2.05074 R10 2.05731 -0.00066 -0.00109 0.00068 -0.00041 2.05690 R11 2.86296 0.00110 0.00068 0.01725 0.01792 2.88089 R12 2.03369 0.00093 0.00117 -0.00214 -0.00097 2.03273 R13 2.46733 0.01414 -0.01579 0.06134 0.04555 2.51288 R14 2.02709 0.00070 0.00006 -0.00242 -0.00237 2.02472 R15 2.03019 -0.00059 -0.00273 0.00474 0.00201 2.03220 A1 2.01977 -0.00085 0.00481 -0.00008 0.00759 2.02736 A2 2.13216 0.00027 -0.00476 -0.00081 -0.00272 2.12944 A3 2.12530 0.00128 -0.00314 0.00134 0.00105 2.12636 A4 2.08119 0.00010 0.00364 -0.00777 -0.00418 2.07701 A5 2.16170 0.00390 0.00354 0.01126 0.01475 2.17645 A6 2.03785 -0.00385 -0.00683 -0.00253 -0.00942 2.02844 A7 1.90078 0.00029 0.00460 -0.00150 0.00310 1.90388 A8 1.91485 -0.00175 -0.00601 0.00040 -0.00563 1.90922 A9 1.94908 0.00323 0.00709 0.00293 0.01002 1.95910 A10 1.86908 0.00077 0.00004 0.00085 0.00089 1.86997 A11 1.93155 -0.00238 -0.00570 -0.00357 -0.00924 1.92232 A12 1.89679 -0.00029 -0.00042 0.00084 0.00041 1.89720 A13 1.89714 -0.00034 0.00436 -0.01210 -0.00772 1.88942 A14 1.90780 0.00011 -0.00180 0.00142 -0.00032 1.90747 A15 2.01257 -0.00042 -0.00032 0.00454 0.00427 2.01684 A16 1.85561 0.00022 0.00309 -0.00051 0.00255 1.85816 A17 1.88722 0.00069 0.00351 -0.00309 0.00043 1.88766 A18 1.89714 -0.00021 -0.00858 0.00927 0.00071 1.89785 A19 1.97669 0.00404 0.00625 0.02406 0.03019 2.00688 A20 2.23632 -0.00533 -0.01107 -0.00905 -0.02024 2.21608 A21 2.06677 0.00143 0.00494 -0.01281 -0.00801 2.05876 A22 2.14760 0.00016 0.00533 -0.01018 -0.00252 2.14508 A23 2.12228 -0.00097 -0.01220 0.00317 -0.00670 2.11558 A24 2.01014 0.00116 0.00436 0.00565 0.01235 2.02249 D1 3.04792 0.00452 0.05843 0.03054 0.08897 3.13690 D2 -0.01605 0.00231 0.05251 0.01551 0.06803 0.05199 D3 0.02834 -0.00253 -0.06649 0.02583 -0.04068 -0.01234 D4 -3.03563 -0.00474 -0.07242 0.01080 -0.06162 -3.09725 D5 -0.91158 0.00127 -0.00787 0.04824 0.04035 -0.87122 D6 1.12901 0.00138 -0.00861 0.04862 0.04001 1.16902 D7 -3.04998 0.00194 -0.00864 0.05185 0.04324 -3.00675 D8 2.30587 -0.00104 -0.01399 0.03379 0.01976 2.32563 D9 -1.93673 -0.00093 -0.01474 0.03417 0.01942 -1.91731 D10 0.16746 -0.00037 -0.01476 0.03740 0.02265 0.19011 D11 -1.24139 0.00127 -0.03308 0.12848 0.09540 -1.14599 D12 0.77711 0.00141 -0.02796 0.12198 0.09402 0.87113 D13 2.92009 0.00093 -0.04082 0.13862 0.09780 3.01789 D14 2.92111 0.00034 -0.03981 0.13088 0.09106 3.01216 D15 -1.34358 0.00048 -0.03470 0.12438 0.08968 -1.25391 D16 0.79939 -0.00001 -0.04756 0.14102 0.09346 0.89285 D17 0.87333 0.00094 -0.03638 0.13140 0.09502 0.96835 D18 2.89183 0.00108 -0.03127 0.12490 0.09364 2.98547 D19 -1.24838 0.00060 -0.04412 0.14154 0.09742 -1.15096 D20 2.68915 -0.00040 -0.01215 0.03890 0.02666 2.71580 D21 -0.54352 0.00156 -0.01022 0.06785 0.05775 -0.48576 D22 0.56209 -0.00020 -0.02033 0.05387 0.03345 0.59554 D23 -2.67057 0.00176 -0.01839 0.08282 0.06455 -2.60602 D24 -1.44540 -0.00072 -0.02130 0.05129 0.02985 -1.41555 D25 1.60512 0.00124 -0.01937 0.08023 0.06095 1.66607 D26 0.00781 0.00180 0.04541 -0.04475 0.00080 0.00862 D27 -3.04423 -0.00328 -0.05391 -0.02582 -0.07956 -3.12379 D28 3.05426 0.00394 0.04743 -0.01286 0.03441 3.08867 D29 0.00221 -0.00114 -0.05189 0.00608 -0.04596 -0.04375 Item Value Threshold Converged? Maximum Force 0.049552 0.000450 NO RMS Force 0.006519 0.000300 NO Maximum Displacement 0.284284 0.001800 NO RMS Displacement 0.082089 0.001200 NO Predicted change in Energy=-4.047212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.500227 5.147944 -4.906269 2 1 0 -6.614410 5.910246 -4.154902 3 1 0 -6.622276 5.465288 -5.925247 4 6 0 -6.216990 3.891509 -4.594721 5 1 0 -6.117623 3.166437 -5.386155 6 6 0 -6.084444 3.358687 -3.172486 7 1 0 -5.421798 4.005221 -2.612880 8 1 0 -7.052861 3.392486 -2.683263 9 6 0 -5.562373 1.903411 -3.138705 10 1 0 -6.311732 1.262801 -3.592302 11 1 0 -4.672736 1.826010 -3.761049 12 6 0 -5.241062 1.351942 -1.754242 13 1 0 -5.280474 0.280165 -1.671700 14 6 0 -4.863861 2.046136 -0.684627 15 1 0 -4.751405 3.111625 -0.692199 16 1 0 -4.643870 1.557527 0.247757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076426 0.000000 3 H 1.074207 1.825424 0.000000 4 C 1.325109 2.103968 2.100318 0.000000 5 H 2.074379 3.048158 2.414542 1.077948 0.000000 6 C 2.525930 2.785042 3.507810 1.524540 2.222249 7 H 2.780010 2.725670 3.813754 2.138446 2.979728 8 H 2.885965 2.949081 3.871999 2.145082 2.869040 9 C 3.811935 4.265462 4.644909 2.549714 2.637151 10 H 4.105652 4.691149 4.816635 2.814948 2.622864 11 H 3.960619 4.539406 4.661417 2.710354 2.554489 12 C 5.092191 5.331735 6.018693 3.933213 4.153498 13 H 5.970386 6.296308 6.839488 4.739507 4.777924 14 C 5.488276 5.480746 6.499748 4.530474 4.993131 15 H 4.996335 4.826322 6.035287 4.240971 4.889047 16 H 6.549896 6.497122 7.569060 5.601051 6.041647 6 7 8 9 10 6 C 0.000000 7 H 1.081787 0.000000 8 H 1.085501 1.743779 0.000000 9 C 1.546456 2.171141 2.155533 0.000000 10 H 2.149568 3.045015 2.431292 1.085206 0.000000 11 H 2.165277 2.574557 3.046386 1.088466 1.741260 12 C 2.598025 2.794605 2.882624 1.524499 2.129025 13 H 3.517957 3.844715 3.721715 2.206014 2.391188 14 C 3.066277 2.804901 3.255600 2.555541 3.341335 15 H 2.826633 2.221926 3.056129 2.846549 3.776688 16 H 4.125226 3.844427 4.214403 3.525820 4.196985 11 12 13 14 15 11 H 0.000000 12 C 2.138928 0.000000 13 H 2.669150 1.075673 0.000000 14 C 3.090204 1.329760 2.065559 0.000000 15 H 3.328189 2.112862 3.042451 1.071434 0.000000 16 H 4.017890 2.099262 2.391910 1.075395 1.819423 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 2.940985 0.441018 0.047281 2 1 0 2.904636 1.498118 -0.152498 3 1 0 3.914760 0.027425 0.233356 4 6 0 1.847632 -0.307261 0.071169 5 1 0 1.940597 -1.362252 0.271975 6 6 0 0.442808 0.198592 -0.236735 7 1 0 0.254676 1.093700 0.340891 8 1 0 0.380958 0.475140 -1.284594 9 6 0 -0.640459 -0.864329 0.060343 10 1 0 -0.501259 -1.692799 -0.626631 11 1 0 -0.487003 -1.264202 1.060998 12 6 0 -2.082637 -0.384931 -0.059647 13 1 0 -2.803049 -1.157808 -0.261490 14 6 0 -2.531252 0.853826 0.120595 15 1 0 -1.889825 1.674286 0.372365 16 1 0 -3.576958 1.086903 0.027594 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6033864 1.4929015 1.3560297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0206892515 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006330 -0.000618 0.000584 Ang= -0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722670. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685213562 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0023 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 0.004423405 -0.009325874 0.003551620 2 1 -0.000369077 -0.001091611 -0.000392682 3 1 0.000725045 -0.000722410 0.000578251 4 6 -0.006994384 0.007558892 -0.002166289 5 1 0.000423002 0.000585639 0.000887579 6 6 0.001854255 0.000318506 -0.000198181 7 1 0.001236996 0.000627089 0.000049337 8 1 0.000394419 -0.000517691 0.000176022 9 6 0.000025248 -0.000146597 0.002039021 10 1 -0.000127816 -0.000267563 -0.000651072 11 1 0.000131351 0.000178590 0.001021812 12 6 0.007226054 0.010505543 0.010550541 13 1 -0.002231431 -0.000363016 -0.000646182 14 6 -0.005321317 -0.008472936 -0.012890310 15 1 -0.001729443 0.001127497 0.000054393 16 1 0.000333693 0.000005940 -0.001963859 ------------------------------------------------------------------- Cartesian Forces: Max 0.012890310 RMS 0.004081836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017641362 RMS 0.002929529 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 12 DE= -2.99D-03 DEPred=-4.05D-03 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 6.0000D-01 1.1179D+00 Trust test= 7.38D-01 RLast= 3.73D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00237 0.00243 0.00247 Eigenvalues --- 0.00273 0.00527 0.02853 0.03838 0.04001 Eigenvalues --- 0.04709 0.05224 0.05315 0.09166 0.09705 Eigenvalues --- 0.12711 0.13105 0.15138 0.15931 0.16000 Eigenvalues --- 0.16071 0.16167 0.16784 0.20605 0.21844 Eigenvalues --- 0.21923 0.23051 0.27762 0.28396 0.28566 Eigenvalues --- 0.36636 0.36847 0.37172 0.37187 0.37223 Eigenvalues --- 0.37225 0.37230 0.37230 0.37232 0.37304 Eigenvalues --- 0.63214 0.77364 RFO step: Lambda=-3.97505838D-03 EMin= 1.93663443D-03 Quartic linear search produced a step of -0.15104. Iteration 1 RMS(Cart)= 0.12070225 RMS(Int)= 0.01207005 Iteration 2 RMS(Cart)= 0.01533366 RMS(Int)= 0.00153557 Iteration 3 RMS(Cart)= 0.00025187 RMS(Int)= 0.00151649 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00151649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03415 -0.00101 -0.00008 -0.00880 -0.00887 2.02528 R2 2.02996 -0.00084 -0.00027 -0.00667 -0.00694 2.02302 R3 2.50409 -0.01246 -0.01175 -0.01087 -0.02261 2.48148 R4 2.03703 -0.00101 0.00003 -0.01058 -0.01054 2.02648 R5 2.88096 -0.00318 -0.00234 -0.02444 -0.02677 2.85419 R6 2.04428 0.00116 0.00026 0.00214 0.00240 2.04668 R7 2.05130 -0.00029 0.00028 -0.00359 -0.00332 2.04799 R8 2.92238 -0.00304 -0.00099 -0.01776 -0.01875 2.90363 R9 2.05074 0.00052 0.00047 -0.00279 -0.00231 2.04843 R10 2.05690 -0.00049 0.00006 -0.00645 -0.00639 2.05051 R11 2.88089 -0.00582 -0.00271 -0.03532 -0.03802 2.84286 R12 2.03273 0.00039 0.00015 0.00522 0.00536 2.03809 R13 2.51288 -0.01764 -0.00688 -0.01894 -0.02582 2.48706 R14 2.02472 0.00094 0.00036 0.00696 0.00732 2.03204 R15 2.03220 -0.00164 -0.00030 -0.01144 -0.01174 2.02046 A1 2.02736 0.00069 -0.00115 0.00573 0.00449 2.03186 A2 2.12944 -0.00010 0.00041 -0.00174 -0.00142 2.12802 A3 2.12636 -0.00058 -0.00016 -0.00446 -0.00472 2.12164 A4 2.07701 0.00075 0.00063 0.02403 0.01884 2.09584 A5 2.17645 -0.00093 -0.00223 -0.00202 -0.00984 2.16661 A6 2.02844 0.00024 0.00142 -0.01255 -0.01659 2.01185 A7 1.90388 0.00087 -0.00047 0.00728 0.00679 1.91067 A8 1.90922 0.00039 0.00085 -0.00262 -0.00180 1.90741 A9 1.95910 -0.00171 -0.00151 -0.01033 -0.01187 1.94723 A10 1.86997 0.00005 -0.00013 0.00824 0.00810 1.87806 A11 1.92232 0.00002 0.00140 -0.00263 -0.00122 1.92110 A12 1.89720 0.00046 -0.00006 0.00087 0.00078 1.89797 A13 1.88942 0.00151 0.00117 0.02418 0.02546 1.91488 A14 1.90747 0.00054 0.00005 -0.00102 -0.00152 1.90595 A15 2.01684 -0.00339 -0.00064 -0.02922 -0.03003 1.98681 A16 1.85816 -0.00033 -0.00038 0.00643 0.00601 1.86417 A17 1.88766 0.00080 -0.00007 0.01369 0.01390 1.90156 A18 1.89785 0.00109 -0.00011 -0.01100 -0.01150 1.88635 A19 2.00688 -0.00025 -0.00456 -0.02545 -0.03291 1.97396 A20 2.21608 -0.00210 0.00306 -0.01080 -0.01078 2.20529 A21 2.05876 0.00240 0.00121 0.04384 0.04181 2.10056 A22 2.14508 -0.00009 0.00038 0.01164 0.01111 2.15619 A23 2.11558 -0.00071 0.00101 -0.00357 -0.00347 2.11211 A24 2.02249 0.00080 -0.00187 -0.00733 -0.01011 2.01238 D1 3.13690 0.00013 -0.01344 0.10383 0.09138 -3.05491 D2 0.05199 -0.00110 -0.01028 -0.10379 -0.11506 -0.06307 D3 -0.01234 0.00016 0.00614 0.02750 0.03464 0.02230 D4 -3.09725 -0.00107 0.00931 -0.18011 -0.17180 3.01414 D5 -0.87122 0.00060 -0.00610 0.16441 0.15737 -0.71385 D6 1.16902 0.00138 -0.00604 0.17697 0.17000 1.33902 D7 -3.00675 0.00111 -0.00653 0.16954 0.16211 -2.84464 D8 2.32563 -0.00061 -0.00299 -0.03906 -0.04114 2.28449 D9 -1.91731 0.00016 -0.00293 -0.02650 -0.02851 -1.94582 D10 0.19011 -0.00011 -0.00342 -0.03393 -0.03640 0.15370 D11 -1.14599 0.00036 -0.01441 0.10722 0.09273 -1.05325 D12 0.87113 0.00107 -0.01420 0.12750 0.11328 0.98441 D13 3.01789 0.00047 -0.01477 0.09083 0.07618 3.09406 D14 3.01216 0.00040 -0.01375 0.10685 0.09300 3.10516 D15 -1.25391 0.00111 -0.01354 0.12713 0.11355 -1.14036 D16 0.89285 0.00051 -0.01412 0.09046 0.07644 0.96929 D17 0.96835 0.00007 -0.01435 0.09789 0.08345 1.05181 D18 2.98547 0.00078 -0.01414 0.11817 0.10400 3.08947 D19 -1.15096 0.00018 -0.01471 0.08150 0.06690 -1.08406 D20 2.71580 0.00035 -0.00403 0.02616 0.02323 2.73904 D21 -0.48576 0.00150 -0.00872 0.18187 0.17172 -0.31404 D22 0.59554 0.00008 -0.00505 0.00412 0.00031 0.59586 D23 -2.60602 0.00123 -0.00975 0.15983 0.14880 -2.45722 D24 -1.41555 -0.00052 -0.00451 -0.00497 -0.00803 -1.42357 D25 1.66607 0.00064 -0.00921 0.15075 0.14046 1.80653 D26 0.00862 0.00097 -0.00012 0.13039 0.12857 0.13718 D27 -3.12379 0.00020 0.01202 0.02945 0.03982 -3.08397 D28 3.08867 0.00206 -0.00520 0.28803 0.28448 -2.91004 D29 -0.04375 0.00130 0.00694 0.18709 0.19573 0.15198 Item Value Threshold Converged? Maximum Force 0.017641 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.656495 0.001800 NO RMS Displacement 0.126181 0.001200 NO Predicted change in Energy=-3.122698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.473050 5.117553 -4.864819 2 1 0 -6.442289 5.892276 -4.124909 3 1 0 -6.562127 5.434961 -5.883330 4 6 0 -6.337504 3.850123 -4.549243 5 1 0 -6.293224 3.105997 -5.320146 6 6 0 -6.049584 3.350309 -3.153351 7 1 0 -5.320956 3.997725 -2.681155 8 1 0 -6.957586 3.393496 -2.563287 9 6 0 -5.537657 1.901619 -3.166489 10 1 0 -6.286433 1.253175 -3.606795 11 1 0 -4.657973 1.839667 -3.798727 12 6 0 -5.172922 1.373352 -1.805954 13 1 0 -5.199219 0.296663 -1.749086 14 6 0 -4.936687 2.090702 -0.728128 15 1 0 -5.098807 3.152323 -0.673678 16 1 0 -4.632125 1.627491 0.186108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071731 0.000000 3 H 1.070536 1.820862 0.000000 4 C 1.313142 2.088404 2.083736 0.000000 5 H 2.070270 3.035484 2.411132 1.072368 0.000000 6 C 2.496317 2.749499 3.472933 1.510373 2.194094 7 H 2.711037 2.632706 3.722912 2.131879 2.950382 8 H 2.916196 2.991338 3.917480 2.130031 2.850316 9 C 3.755198 4.202651 4.573321 2.519609 2.580629 10 H 4.068276 4.670546 4.769272 2.763142 2.523602 11 H 3.895586 4.440025 4.571379 2.725075 2.567558 12 C 5.006598 5.235410 5.920435 3.875084 4.075129 13 H 5.879747 6.204889 6.734360 4.665153 4.673507 14 C 5.351117 5.315724 6.356275 4.433821 4.894654 15 H 4.828699 4.606874 5.873007 4.128111 4.797754 16 H 6.409477 6.328503 7.420229 5.501996 5.938354 6 7 8 9 10 6 C 0.000000 7 H 1.083058 0.000000 8 H 1.083747 1.748583 0.000000 9 C 1.536536 2.162444 2.146101 0.000000 10 H 2.158629 3.053114 2.473930 1.083981 0.000000 11 H 2.152936 2.519072 3.037913 1.085084 1.741463 12 C 2.548013 2.770419 2.799921 1.504378 2.120702 13 H 3.466963 3.818564 3.653102 2.167823 2.355425 14 C 2.950738 2.756576 3.024750 2.518436 3.287854 15 H 2.663072 2.189525 2.661550 2.823288 3.690582 16 H 4.016127 3.783344 4.010700 3.483538 4.154871 11 12 13 14 15 11 H 0.000000 12 C 2.110395 0.000000 13 H 2.621992 1.078511 0.000000 14 C 3.093425 1.316095 2.080831 0.000000 15 H 3.418089 2.110042 3.053094 1.075308 0.000000 16 H 3.990563 2.079749 2.416128 1.069182 1.811666 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 2.883737 0.438465 0.084542 2 1 0 2.826096 1.508094 0.050204 3 1 0 3.845736 0.019936 0.297707 4 6 0 1.820447 -0.319144 -0.056111 5 1 0 1.898314 -1.382102 0.062337 6 6 0 0.413947 0.212331 -0.199358 7 1 0 0.270826 1.042964 0.480776 8 1 0 0.273277 0.585743 -1.206970 9 6 0 -0.632765 -0.878957 0.073456 10 1 0 -0.507619 -1.690698 -0.633954 11 1 0 -0.465272 -1.295132 1.061460 12 6 0 -2.053482 -0.388604 0.008101 13 1 0 -2.763493 -1.174640 -0.194926 14 6 0 -2.450412 0.864217 0.078753 15 1 0 -1.776636 1.702228 0.071767 16 1 0 -3.490060 1.113756 0.075297 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4785320 1.5618836 1.4063567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5637480868 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006609 -0.001184 0.001366 Ang= -0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722766. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683180718 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0014 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 0.001687915 0.000791108 -0.003406229 2 1 -0.000959231 0.001835907 0.001678055 3 1 -0.004100760 0.001001183 -0.001709987 4 6 0.013669727 0.002120706 -0.000835686 5 1 -0.005550352 -0.001235246 -0.003447016 6 6 -0.006586779 -0.001200925 0.000270387 7 1 -0.000027502 -0.000019384 -0.000933321 8 1 -0.000556510 -0.000771322 0.002673424 9 6 -0.000468690 0.004184522 0.001780010 10 1 -0.001754176 0.000453558 -0.001044154 11 1 0.001329516 -0.000219065 -0.002172314 12 6 -0.009351525 -0.004209335 0.001830711 13 1 0.011787570 0.001151402 0.002174322 14 6 -0.004854542 -0.000373397 0.003023104 15 1 0.007738697 -0.001248077 -0.003662177 16 1 -0.002003357 -0.002261635 0.003780871 ------------------------------------------------------------------- Cartesian Forces: Max 0.013669727 RMS 0.003951464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009705011 RMS 0.003104049 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 13 12 DE= 2.03D-03 DEPred=-3.12D-03 R=-6.51D-01 Trust test=-6.51D-01 RLast= 6.58D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00240 0.00248 0.00266 Eigenvalues --- 0.00283 0.02544 0.03095 0.03999 0.04108 Eigenvalues --- 0.05058 0.05261 0.05347 0.09019 0.09461 Eigenvalues --- 0.12667 0.12929 0.15115 0.15859 0.15995 Eigenvalues --- 0.16079 0.16154 0.16787 0.20940 0.21910 Eigenvalues --- 0.22311 0.23280 0.28259 0.28543 0.29293 Eigenvalues --- 0.36725 0.37067 0.37132 0.37212 0.37220 Eigenvalues --- 0.37225 0.37230 0.37232 0.37276 0.37343 Eigenvalues --- 0.54006 0.72180 RFO step: Lambda=-2.09901674D-03 EMin= 1.94116938D-03 Quartic linear search produced a step of -0.65612. Iteration 1 RMS(Cart)= 0.09178607 RMS(Int)= 0.00873214 Iteration 2 RMS(Cart)= 0.00923325 RMS(Int)= 0.00068436 Iteration 3 RMS(Cart)= 0.00011654 RMS(Int)= 0.00067238 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00067238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02528 0.00246 0.00582 -0.00013 0.00569 2.03097 R2 2.02302 0.00226 0.00455 0.00008 0.00463 2.02765 R3 2.48148 0.00468 0.01484 -0.01076 0.00408 2.48556 R4 2.02648 0.00311 0.00692 0.00029 0.00721 2.03369 R5 2.85419 0.00772 0.01756 -0.00137 0.01619 2.87038 R6 2.04668 -0.00044 -0.00158 0.00306 0.00148 2.04816 R7 2.04799 0.00189 0.00218 0.00086 0.00303 2.05102 R8 2.90363 0.00314 0.01230 -0.00741 0.00489 2.90852 R9 2.04843 0.00136 0.00152 0.00291 0.00442 2.05285 R10 2.05051 0.00236 0.00419 0.00076 0.00496 2.05547 R11 2.84286 0.00971 0.02495 -0.00940 0.01554 2.85841 R12 2.03809 -0.00132 -0.00352 0.00054 -0.00298 2.03511 R13 2.48706 0.00061 0.01694 -0.03021 -0.01326 2.47380 R14 2.03204 -0.00258 -0.00480 0.00098 -0.00382 2.02822 R15 2.02046 0.00364 0.00770 -0.00089 0.00681 2.02727 A1 2.03186 -0.00055 -0.00295 -0.00143 -0.00413 2.02773 A2 2.12802 -0.00015 0.00093 0.00013 0.00131 2.12933 A3 2.12164 0.00091 0.00310 0.00016 0.00351 2.12515 A4 2.09584 -0.00377 -0.01236 -0.00160 -0.01321 2.08263 A5 2.16661 0.00280 0.00646 0.00046 0.00767 2.17428 A6 2.01185 0.00153 0.01089 0.00280 0.01443 2.02628 A7 1.91067 -0.00114 -0.00445 0.00179 -0.00265 1.90802 A8 1.90741 0.00079 0.00118 0.00533 0.00654 1.91395 A9 1.94723 0.00203 0.00779 -0.00477 0.00302 1.95026 A10 1.87806 0.00024 -0.00531 0.00436 -0.00095 1.87711 A11 1.92110 -0.00076 0.00080 -0.00634 -0.00555 1.91554 A12 1.89797 -0.00120 -0.00051 0.00003 -0.00048 1.89749 A13 1.91488 -0.00315 -0.01671 0.00254 -0.01423 1.90065 A14 1.90595 -0.00272 0.00100 -0.00531 -0.00414 1.90181 A15 1.98681 0.00819 0.01970 -0.00360 0.01617 2.00299 A16 1.86417 0.00105 -0.00394 0.00082 -0.00316 1.86101 A17 1.90156 -0.00220 -0.00912 0.00316 -0.00605 1.89551 A18 1.88635 -0.00154 0.00754 0.00265 0.01039 1.89674 A19 1.97396 0.00337 0.02160 -0.00018 0.02259 1.99655 A20 2.20529 0.00321 0.00708 -0.00310 0.00516 2.21045 A21 2.10056 -0.00633 -0.02743 0.00181 -0.02443 2.07613 A22 2.15619 -0.00102 -0.00729 -0.00077 -0.01078 2.14541 A23 2.11211 0.00020 0.00228 0.00275 0.00230 2.11441 A24 2.01238 0.00108 0.00663 0.00447 0.00837 2.02075 D1 -3.05491 -0.00327 -0.05996 0.02177 -0.03829 -3.09320 D2 -0.06307 0.00150 0.07549 0.03594 0.11154 0.04847 D3 0.02230 0.00098 -0.02273 -0.00027 -0.02311 -0.00081 D4 3.01414 0.00574 0.11272 0.01390 0.12672 3.14086 D5 -0.71385 -0.00176 -0.10325 0.09971 -0.00346 -0.71731 D6 1.33902 -0.00168 -0.11154 0.10913 -0.00234 1.33668 D7 -2.84464 -0.00136 -0.10636 0.10967 0.00337 -2.84126 D8 2.28449 0.00237 0.02699 0.11294 0.13987 2.42436 D9 -1.94582 0.00246 0.01871 0.12236 0.14098 -1.80484 D10 0.15370 0.00277 0.02388 0.12289 0.14670 0.30040 D11 -1.05325 0.00054 -0.06084 0.12413 0.06330 -0.98995 D12 0.98441 -0.00156 -0.07433 0.12351 0.04922 1.03363 D13 3.09406 -0.00001 -0.04998 0.12065 0.07061 -3.11851 D14 3.10516 0.00115 -0.06102 0.12945 0.06846 -3.10957 D15 -1.14036 -0.00095 -0.07450 0.12883 0.05438 -1.08598 D16 0.96929 0.00060 -0.05016 0.12597 0.07577 1.04506 D17 1.05181 0.00201 -0.05476 0.12780 0.07305 1.12486 D18 3.08947 -0.00009 -0.06824 0.12718 0.05898 -3.13474 D19 -1.08406 0.00146 -0.04389 0.12432 0.08037 -1.00369 D20 2.73904 0.00188 -0.01524 0.14397 0.12838 2.86741 D21 -0.31404 -0.00101 -0.11267 0.16314 0.05091 -0.26313 D22 0.59586 0.00192 -0.00021 0.14082 0.14021 0.73607 D23 -2.45722 -0.00098 -0.09763 0.15999 0.06275 -2.39447 D24 -1.42357 0.00267 0.00527 0.13676 0.14159 -1.28198 D25 1.80653 -0.00023 -0.09216 0.15593 0.06413 1.87066 D26 0.13718 -0.00512 -0.08435 -0.10188 -0.18558 -0.04840 D27 -3.08397 -0.00098 -0.02613 0.00062 -0.02504 -3.10901 D28 -2.91004 -0.00869 -0.18665 -0.08132 -0.26845 3.10469 D29 0.15198 -0.00455 -0.12842 0.02117 -0.10790 0.04408 Item Value Threshold Converged? Maximum Force 0.009705 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.309802 0.001800 NO RMS Displacement 0.090076 0.001200 NO Predicted change in Energy=-2.204461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.479777 5.121295 -4.898314 2 1 0 -6.326828 5.920847 -4.196608 3 1 0 -6.712135 5.412504 -5.904547 4 6 0 -6.337390 3.858707 -4.558296 5 1 0 -6.457164 3.094586 -5.306591 6 6 0 -6.008461 3.375332 -3.156390 7 1 0 -5.260819 4.026614 -2.718696 8 1 0 -6.895606 3.430497 -2.533559 9 6 0 -5.496452 1.923870 -3.159266 10 1 0 -6.241723 1.288790 -3.629735 11 1 0 -4.603031 1.865390 -3.776911 12 6 0 -5.177451 1.361852 -1.791661 13 1 0 -5.079161 0.289791 -1.763208 14 6 0 -5.028800 2.041516 -0.682769 15 1 0 -5.080476 3.112851 -0.643837 16 1 0 -4.772868 1.552991 0.237399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074741 0.000000 3 H 1.072985 1.823165 0.000000 4 C 1.315300 2.093646 2.089763 0.000000 5 H 2.067547 3.039211 2.407344 1.076184 0.000000 6 C 2.510941 2.768223 3.492505 1.518942 2.214389 7 H 2.726705 2.628444 3.765190 2.138065 2.999520 8 H 2.936627 3.048128 3.914789 2.143485 2.827503 9 C 3.770244 4.212058 4.602718 2.531413 2.627651 10 H 4.044015 4.667391 4.732977 2.734200 2.473694 11 H 3.921816 4.426552 4.642970 2.755336 2.699751 12 C 5.047847 5.281030 5.973179 3.903077 4.122471 13 H 5.927398 6.259944 6.786713 4.704552 4.724546 14 C 5.418597 5.392694 6.439265 4.475969 4.952667 15 H 4.908408 4.696852 5.968734 4.178411 4.861777 16 H 6.482429 6.415090 7.508668 5.546417 5.995765 6 7 8 9 10 6 C 0.000000 7 H 1.083842 0.000000 8 H 1.085352 1.749903 0.000000 9 C 1.539124 2.161286 2.149201 0.000000 10 H 2.152237 3.047597 2.493206 1.086322 0.000000 11 H 2.154113 2.494673 3.041609 1.087707 1.743399 12 C 2.570440 2.822641 2.789581 1.512604 2.125213 13 H 3.510714 3.861321 3.709036 2.189366 2.415258 14 C 2.976172 2.852971 2.973156 2.523010 3.274506 15 H 2.691278 2.274319 2.639440 2.813200 3.686635 16 H 4.045420 3.885281 3.963490 3.492630 4.145126 11 12 13 14 15 11 H 0.000000 12 C 2.127140 0.000000 13 H 2.600809 1.076933 0.000000 14 C 3.128260 1.309076 2.058744 0.000000 15 H 3.405916 2.095924 3.036883 1.073286 0.000000 16 H 4.030028 2.077813 2.385775 1.072785 1.817790 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 2.912825 0.424002 0.078453 2 1 0 2.861396 1.490048 0.204826 3 1 0 3.892096 -0.011813 0.127351 4 6 0 1.833867 -0.312794 -0.073192 5 1 0 1.932191 -1.381620 -0.151402 6 6 0 0.419365 0.235437 -0.149426 7 1 0 0.301648 1.026945 0.581581 8 1 0 0.247530 0.667467 -1.130145 9 6 0 -0.631393 -0.861642 0.098018 10 1 0 -0.480329 -1.662077 -0.620716 11 1 0 -0.467156 -1.292722 1.083057 12 6 0 -2.067515 -0.395636 0.006577 13 1 0 -2.788043 -1.190626 -0.086244 14 6 0 -2.489166 0.843619 0.018383 15 1 0 -1.831073 1.682571 0.140923 16 1 0 -3.536159 1.073912 -0.022106 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8240799 1.5303094 1.3833623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7442641707 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011917 -0.001205 0.000177 Ang= -1.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005182 -0.000151 -0.001170 Ang= -0.61 deg. Keep R1 ints in memory in canonical form, NReq=4722765. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687115658 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0016 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 0.004406372 0.001093756 -0.001430678 2 1 -0.001834925 0.000063969 0.000693683 3 1 -0.001041262 -0.000038347 -0.000067771 4 6 0.000371939 -0.000100438 0.000787676 5 1 -0.002067738 -0.000432990 0.000309123 6 6 0.000252192 0.000199126 -0.001140837 7 1 -0.000432843 0.000504766 -0.000034574 8 1 -0.000346091 -0.000235229 -0.000067189 9 6 0.001263157 0.000730575 -0.000013784 10 1 -0.000310533 -0.000032645 0.000164504 11 1 0.000005396 -0.000596102 -0.000487094 12 6 -0.004303412 -0.006488123 -0.007723873 13 1 0.000980665 0.000228869 0.000019556 14 6 0.007634686 0.006073725 0.007357123 15 1 -0.002789928 -0.000626773 0.000575994 16 1 -0.001787675 -0.000344140 0.001058140 ------------------------------------------------------------------- Cartesian Forces: Max 0.007723873 RMS 0.002587387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010612800 RMS 0.001511940 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 DE= -1.90D-03 DEPred=-2.20D-03 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 7.44D-01 DXNew= 5.0454D-01 2.2315D+00 Trust test= 8.63D-01 RLast= 7.44D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00237 0.00240 0.00247 0.00253 Eigenvalues --- 0.01120 0.02678 0.03087 0.03917 0.04099 Eigenvalues --- 0.05136 0.05259 0.05351 0.09084 0.09617 Eigenvalues --- 0.12685 0.12999 0.15140 0.15946 0.16001 Eigenvalues --- 0.16106 0.16350 0.16795 0.20962 0.21906 Eigenvalues --- 0.22301 0.23287 0.28437 0.28594 0.29472 Eigenvalues --- 0.36714 0.37087 0.37130 0.37215 0.37218 Eigenvalues --- 0.37225 0.37230 0.37232 0.37288 0.37341 Eigenvalues --- 0.69431 0.71252 RFO step: Lambda=-3.15436083D-03 EMin= 5.25749921D-04 Quartic linear search produced a step of 0.04427. Iteration 1 RMS(Cart)= 0.16484883 RMS(Int)= 0.01708485 Iteration 2 RMS(Cart)= 0.01860018 RMS(Int)= 0.00279892 Iteration 3 RMS(Cart)= 0.00026655 RMS(Int)= 0.00279159 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00279159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 0.00024 -0.00014 -0.00006 -0.00020 2.03077 R2 2.02765 0.00028 -0.00010 0.00048 0.00038 2.02802 R3 2.48556 0.00112 -0.00082 -0.01650 -0.01732 2.46823 R4 2.03369 0.00032 -0.00015 -0.00006 -0.00021 2.03349 R5 2.87038 -0.00005 -0.00047 -0.00041 -0.00088 2.86950 R6 2.04816 -0.00001 0.00017 0.00299 0.00316 2.05133 R7 2.05102 0.00023 -0.00001 0.00161 0.00160 2.05262 R8 2.90852 0.00122 -0.00061 -0.00580 -0.00642 2.90211 R9 2.05285 0.00016 0.00009 0.00385 0.00395 2.05680 R10 2.05547 0.00031 -0.00006 0.00189 0.00183 2.05730 R11 2.85841 0.00154 -0.00100 -0.00528 -0.00627 2.85213 R12 2.03511 -0.00014 0.00011 -0.00165 -0.00155 2.03356 R13 2.47380 0.01061 -0.00173 -0.00595 -0.00768 2.46612 R14 2.02822 -0.00047 0.00015 -0.00188 -0.00173 2.02649 R15 2.02727 0.00064 -0.00022 0.00072 0.00050 2.02777 A1 2.02773 0.00011 0.00002 0.00786 0.00099 2.02872 A2 2.12933 0.00000 0.00000 -0.00097 -0.00777 2.12157 A3 2.12515 -0.00001 -0.00005 0.00210 -0.00474 2.12041 A4 2.08263 -0.00002 0.00025 -0.00230 -0.00309 2.07954 A5 2.17428 0.00030 -0.00010 0.00063 -0.00051 2.17377 A6 2.02628 -0.00028 -0.00010 0.00167 0.00053 2.02680 A7 1.90802 -0.00035 0.00018 -0.00222 -0.00209 1.90594 A8 1.91395 -0.00042 0.00021 0.00775 0.00796 1.92191 A9 1.95026 0.00074 -0.00039 -0.00292 -0.00334 1.94692 A10 1.87711 0.00006 0.00032 0.00471 0.00502 1.88214 A11 1.91554 -0.00018 -0.00030 -0.00780 -0.00813 1.90742 A12 1.89749 0.00013 0.00001 0.00082 0.00085 1.89834 A13 1.90065 -0.00016 0.00050 0.00105 0.00155 1.90220 A14 1.90181 -0.00050 -0.00025 -0.00858 -0.00883 1.89298 A15 2.00299 0.00157 -0.00061 -0.00032 -0.00093 2.00206 A16 1.86101 0.00008 0.00013 -0.00131 -0.00120 1.85981 A17 1.89551 -0.00078 0.00035 -0.00072 -0.00037 1.89514 A18 1.89674 -0.00030 -0.00005 0.00982 0.00976 1.90650 A19 1.99655 -0.00017 -0.00046 0.00827 0.00759 2.00415 A20 2.21045 0.00079 -0.00025 -0.01169 -0.01216 2.19829 A21 2.07613 -0.00061 0.00077 0.00379 0.00434 2.08047 A22 2.14541 0.00011 0.00001 0.00584 -0.00536 2.14005 A23 2.11441 0.00030 -0.00005 -0.00191 -0.01318 2.10123 A24 2.02075 -0.00014 -0.00008 0.01509 0.00358 2.02433 D1 -3.09320 -0.00189 0.00235 -0.19131 -0.18841 3.00158 D2 0.04847 -0.00146 -0.00016 -0.10112 -0.10086 -0.05239 D3 -0.00081 0.00065 0.00051 0.03625 0.03635 0.03553 D4 3.14086 0.00108 -0.00200 0.12644 0.12389 -3.01844 D5 -0.71731 0.00056 0.00681 0.09183 0.09862 -0.61869 D6 1.33668 0.00019 0.00742 0.10075 0.10816 1.44484 D7 -2.84126 0.00054 0.00733 0.10512 0.11242 -2.72885 D8 2.42436 0.00099 0.00437 0.17939 0.18377 2.60814 D9 -1.80484 0.00061 0.00498 0.18831 0.19331 -1.61152 D10 0.30040 0.00097 0.00488 0.19267 0.19757 0.49798 D11 -0.98995 0.00012 0.00691 0.09920 0.10612 -0.88383 D12 1.03363 -0.00015 0.00719 0.09352 0.10073 1.13436 D13 -3.11851 0.00018 0.00650 0.09956 0.10607 -3.01244 D14 -3.10957 0.00020 0.00715 0.10931 0.11644 -2.99313 D15 -1.08598 -0.00007 0.00743 0.10363 0.11105 -0.97494 D16 1.04506 0.00025 0.00674 0.10966 0.11639 1.16145 D17 1.12486 0.00015 0.00693 0.10759 0.11451 1.23937 D18 -3.13474 -0.00012 0.00721 0.10190 0.10912 -3.02562 D19 -1.00369 0.00021 0.00652 0.10794 0.11446 -0.88923 D20 2.86741 0.00075 0.00671 0.18682 0.19355 3.06096 D21 -0.26313 0.00042 0.00986 0.14716 0.15700 -0.10613 D22 0.73607 0.00048 0.00622 0.18621 0.19245 0.92853 D23 -2.39447 0.00014 0.00936 0.14655 0.15591 -2.23857 D24 -1.28198 0.00097 0.00591 0.18289 0.18881 -1.09317 D25 1.87066 0.00063 0.00906 0.14323 0.15227 2.02292 D26 -0.04840 0.00263 -0.00252 0.19880 0.19529 0.14689 D27 -3.10901 -0.00156 0.00065 -0.09572 -0.09414 3.08004 D28 3.10469 0.00228 0.00071 0.15750 0.15728 -3.02121 D29 0.04408 -0.00191 0.00389 -0.13702 -0.13215 -0.08807 Item Value Threshold Converged? Maximum Force 0.010613 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.709544 0.001800 NO RMS Displacement 0.167606 0.001200 NO Predicted change in Energy=-2.512868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.412961 5.094948 -4.931192 2 1 0 -6.145993 5.905119 -4.277593 3 1 0 -6.856874 5.368604 -5.869156 4 6 0 -6.378724 3.852683 -4.529210 5 1 0 -6.776023 3.083751 -5.168613 6 6 0 -5.909625 3.404472 -3.156323 7 1 0 -5.093144 4.042173 -2.832223 8 1 0 -6.715831 3.503806 -2.435218 9 6 0 -5.437034 1.943340 -3.170902 10 1 0 -6.203870 1.327753 -3.637433 11 1 0 -4.554534 1.872782 -3.804486 12 6 0 -5.120371 1.369080 -1.811531 13 1 0 -4.864300 0.323876 -1.811012 14 6 0 -5.108030 2.028198 -0.685267 15 1 0 -5.455950 3.039253 -0.603401 16 1 0 -4.924878 1.517594 0.240571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074635 0.000000 3 H 1.073184 1.823807 0.000000 4 C 1.306134 2.080858 2.078966 0.000000 5 H 2.057449 3.025057 2.391202 1.076075 0.000000 6 C 2.502242 2.750700 3.480597 1.518475 2.214231 7 H 2.693682 2.582277 3.754081 2.137379 3.034694 8 H 2.975458 3.079832 3.910153 2.149456 2.766138 9 C 3.739477 4.174097 4.585734 2.525346 2.661631 10 H 3.988645 4.622276 4.662133 2.683489 2.399042 11 H 3.886588 4.360770 4.667376 2.787992 2.874422 12 C 5.028436 5.263935 5.956170 3.890696 4.117194 13 H 5.907368 6.235145 6.774080 4.704738 4.748166 14 C 5.397747 5.386343 6.410107 4.440643 4.898652 15 H 4.885850 4.710524 5.925929 4.114020 4.752445 16 H 6.462119 6.415240 7.476072 5.506099 5.927804 6 7 8 9 10 6 C 0.000000 7 H 1.085515 0.000000 8 H 1.086199 1.755153 0.000000 9 C 1.535729 2.153616 2.147465 0.000000 10 H 2.151932 3.041406 2.538234 1.088410 0.000000 11 H 2.145335 2.437550 3.034195 1.088675 1.745071 12 C 2.564022 2.861464 2.737066 1.509285 2.123581 13 H 3.520318 3.862767 3.732258 2.190887 2.477504 14 C 2.939864 2.943762 2.797278 2.508750 3.225953 15 H 2.618514 2.470855 2.271268 2.791674 3.562859 16 H 4.008606 3.980437 3.783172 3.475875 4.087881 11 12 13 14 15 11 H 0.000000 12 C 2.132078 0.000000 13 H 2.543424 1.076115 0.000000 14 C 3.171757 1.305013 2.057042 0.000000 15 H 3.524224 2.088461 3.030123 1.072372 0.000000 16 H 4.077475 2.066735 2.374368 1.073050 1.819278 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 2.903349 0.382259 0.125001 2 1 0 2.862790 1.415972 0.415919 3 1 0 3.879917 -0.017789 -0.069937 4 6 0 1.820911 -0.290154 -0.161660 5 1 0 1.912464 -1.280452 -0.572591 6 6 0 0.410734 0.263669 -0.059446 7 1 0 0.352690 0.938171 0.789094 8 1 0 0.166550 0.831109 -0.952874 9 6 0 -0.624595 -0.857552 0.112075 10 1 0 -0.462305 -1.610158 -0.657264 11 1 0 -0.446920 -1.347559 1.067867 12 6 0 -2.062594 -0.404039 0.045553 13 1 0 -2.788884 -1.196998 0.087287 14 6 0 -2.473416 0.832436 -0.028026 15 1 0 -1.803660 1.655943 -0.180487 16 1 0 -3.518983 1.052053 -0.127997 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9930706 1.5416560 1.3994817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4743449291 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014550 -0.000776 0.000217 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722710. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685473967 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0014 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 -0.011449652 0.013382904 0.000858190 2 1 0.006203021 0.000836889 -0.002676020 3 1 0.004156356 0.000457002 -0.002175853 4 6 -0.003945076 -0.011206855 0.006990360 5 1 0.002661418 -0.001597506 -0.000740655 6 6 0.002950107 0.000822536 -0.002562717 7 1 -0.001803051 0.000150417 0.001262660 8 1 -0.001464529 0.000777796 -0.002525682 9 6 -0.000108756 -0.001618428 -0.002795866 10 1 0.000472635 -0.000001358 0.000573159 11 1 -0.000616199 -0.001606065 0.000699056 12 6 0.005913251 -0.005617524 -0.014632017 13 1 0.001321591 -0.000051029 -0.000521188 14 6 -0.016314690 0.000651796 0.017028407 15 1 0.007198461 0.002404236 0.000070175 16 1 0.004825112 0.002215189 0.001147992 ------------------------------------------------------------------- Cartesian Forces: Max 0.017028407 RMS 0.005683306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018369057 RMS 0.003727700 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 1.64D-03 DEPred=-2.51D-03 R=-6.53D-01 Trust test=-6.53D-01 RLast= 7.68D-01 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00238 0.00242 0.00252 0.00269 Eigenvalues --- 0.02304 0.02878 0.03872 0.04119 0.04698 Eigenvalues --- 0.05191 0.05349 0.05393 0.09046 0.09579 Eigenvalues --- 0.12686 0.13042 0.15156 0.15955 0.16005 Eigenvalues --- 0.16100 0.16373 0.16796 0.21061 0.21921 Eigenvalues --- 0.22288 0.23243 0.28441 0.28578 0.29358 Eigenvalues --- 0.36705 0.37064 0.37145 0.37213 0.37218 Eigenvalues --- 0.37224 0.37231 0.37232 0.37279 0.37324 Eigenvalues --- 0.59900 0.73095 RFO step: Lambda=-1.69851879D-03 EMin= 1.03421894D-03 Quartic linear search produced a step of -0.66399. Iteration 1 RMS(Cart)= 0.09813665 RMS(Int)= 0.00509082 Iteration 2 RMS(Cart)= 0.00742511 RMS(Int)= 0.00046721 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00046662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00054 0.00013 0.00082 0.00095 2.03172 R2 2.02802 0.00030 -0.00025 0.00091 0.00066 2.02868 R3 2.46823 0.01522 0.01150 0.00467 0.01617 2.48441 R4 2.03349 0.00060 0.00014 0.00127 0.00141 2.03490 R5 2.86950 -0.00075 0.00059 -0.00114 -0.00055 2.86895 R6 2.05133 -0.00089 -0.00210 0.00059 -0.00151 2.04981 R7 2.05262 -0.00052 -0.00106 0.00034 -0.00072 2.05190 R8 2.90211 0.00426 0.00426 0.00506 0.00932 2.91142 R9 2.05680 -0.00058 -0.00262 0.00086 -0.00176 2.05504 R10 2.05730 -0.00080 -0.00121 0.00040 -0.00082 2.05648 R11 2.85213 0.00355 0.00416 0.00394 0.00811 2.86024 R12 2.03356 0.00036 0.00103 0.00014 0.00117 2.03473 R13 2.46612 0.01837 0.00510 0.01229 0.01739 2.48351 R14 2.02649 -0.00006 0.00115 -0.00075 0.00039 2.02688 R15 2.02777 0.00076 -0.00033 0.00132 0.00099 2.02876 A1 2.02872 -0.00113 -0.00066 -0.00125 -0.00074 2.02799 A2 2.12157 0.00168 0.00516 0.00227 0.00861 2.13017 A3 2.12041 0.00088 0.00315 0.00016 0.00449 2.12489 A4 2.07954 0.00093 0.00205 0.00154 0.00211 2.08165 A5 2.17377 0.00071 0.00034 0.00350 0.00235 2.17612 A6 2.02680 -0.00147 -0.00035 -0.00018 -0.00201 2.02479 A7 1.90594 -0.00017 0.00139 -0.00080 0.00059 1.90652 A8 1.92191 -0.00266 -0.00528 -0.00691 -0.01220 1.90970 A9 1.94692 0.00209 0.00222 0.00406 0.00629 1.95321 A10 1.88214 0.00003 -0.00334 0.00028 -0.00309 1.87905 A11 1.90742 -0.00060 0.00540 -0.00245 0.00295 1.91036 A12 1.89834 0.00125 -0.00056 0.00572 0.00517 1.90351 A13 1.90220 -0.00100 -0.00103 0.00186 0.00083 1.90303 A14 1.89298 0.00043 0.00587 -0.00098 0.00491 1.89789 A15 2.00206 0.00358 0.00062 0.00990 0.01051 2.01257 A16 1.85981 0.00013 0.00079 -0.00325 -0.00249 1.85732 A17 1.89514 -0.00082 0.00025 -0.00375 -0.00354 1.89159 A18 1.90650 -0.00254 -0.00648 -0.00465 -0.01117 1.89534 A19 2.00415 -0.00266 -0.00504 -0.00071 -0.00589 1.99825 A20 2.19829 0.00465 0.00807 0.00537 0.01329 2.21159 A21 2.08047 -0.00199 -0.00288 -0.00613 -0.00915 2.07132 A22 2.14005 0.00147 0.00356 0.00119 0.00590 2.14595 A23 2.10123 0.00232 0.00875 0.00299 0.01289 2.11412 A24 2.02433 -0.00188 -0.00238 -0.00001 -0.00124 2.02309 D1 3.00158 0.00700 0.12510 -0.00283 0.12230 3.12388 D2 -0.05239 0.00466 0.06697 -0.07192 -0.00499 -0.05738 D3 0.03553 -0.00289 -0.02413 -0.01094 -0.03503 0.00050 D4 -3.01844 -0.00523 -0.08226 -0.08003 -0.16232 3.10242 D5 -0.61869 0.00271 -0.06548 0.23560 0.17007 -0.44862 D6 1.44484 0.00107 -0.07181 0.23137 0.15953 1.60437 D7 -2.72885 0.00223 -0.07464 0.23659 0.16190 -2.56695 D8 2.60814 0.00032 -0.12202 0.16832 0.04633 2.65447 D9 -1.61152 -0.00132 -0.12836 0.16409 0.03580 -1.57573 D10 0.49798 -0.00015 -0.13119 0.16932 0.03816 0.53614 D11 -0.88383 0.00038 -0.07046 0.01975 -0.05071 -0.93455 D12 1.13436 0.00023 -0.06688 0.01635 -0.05055 1.08381 D13 -3.01244 -0.00027 -0.07043 0.01637 -0.05406 -3.06650 D14 -2.99313 -0.00035 -0.07731 0.01977 -0.05753 -3.05066 D15 -0.97494 -0.00050 -0.07373 0.01637 -0.05737 -1.03230 D16 1.16145 -0.00101 -0.07728 0.01639 -0.06088 1.10057 D17 1.23937 -0.00076 -0.07604 0.01755 -0.05847 1.18090 D18 -3.02562 -0.00091 -0.07245 0.01416 -0.05831 -3.08392 D19 -0.88923 -0.00141 -0.07600 0.01418 -0.06182 -0.95105 D20 3.06096 -0.00014 -0.12851 0.17943 0.05094 3.11190 D21 -0.10613 -0.00029 -0.10424 0.11085 0.00660 -0.09953 D22 0.92853 -0.00068 -0.12779 0.17305 0.04530 0.97383 D23 -2.23857 -0.00083 -0.10352 0.10448 0.00097 -2.23760 D24 -1.09317 0.00100 -0.12537 0.18152 0.05613 -1.03704 D25 2.02292 0.00084 -0.10110 0.11294 0.01179 2.03471 D26 0.14689 -0.00640 -0.12967 0.02888 -0.10082 0.04607 D27 3.08004 0.00459 0.06251 0.05335 0.11583 -3.08731 D28 -3.02121 -0.00656 -0.10443 -0.04234 -0.14675 3.11522 D29 -0.08807 0.00442 0.08774 -0.01787 0.06990 -0.01817 Item Value Threshold Converged? Maximum Force 0.018369 0.000450 NO RMS Force 0.003728 0.000300 NO Maximum Displacement 0.354194 0.001800 NO RMS Displacement 0.097733 0.001200 NO Predicted change in Energy=-1.715264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.375034 5.099334 -4.944655 2 1 0 -6.023085 5.899587 -4.318836 3 1 0 -6.669442 5.371030 -5.940636 4 6 0 -6.460278 3.860922 -4.511665 5 1 0 -6.834599 3.096970 -5.171820 6 6 0 -6.018491 3.394336 -3.136166 7 1 0 -5.249575 4.061849 -2.762266 8 1 0 -6.859319 3.443730 -2.450918 9 6 0 -5.476700 1.952367 -3.164768 10 1 0 -6.217998 1.304025 -3.626009 11 1 0 -4.598774 1.921397 -3.807076 12 6 0 -5.108623 1.372507 -1.815994 13 1 0 -4.758782 0.354699 -1.848129 14 6 0 -5.107382 2.003722 -0.663289 15 1 0 -5.418446 3.024669 -0.556829 16 1 0 -4.781613 1.516288 0.236067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075138 0.000000 3 H 1.073532 1.824112 0.000000 4 C 1.314691 2.093914 2.089529 0.000000 5 H 2.066946 3.039868 2.406180 1.076821 0.000000 6 C 2.510931 2.770381 3.492292 1.518182 2.213221 7 H 2.665681 2.529528 3.719141 2.136953 3.041257 8 H 3.032208 3.196817 3.991073 2.140085 2.743021 9 C 3.725374 4.148609 4.562382 2.534589 2.679975 10 H 4.020928 4.651580 4.701258 2.716765 2.446300 11 H 3.814246 4.256355 4.554087 2.779101 2.871135 12 C 5.028077 5.253086 5.952899 3.909709 4.149016 13 H 5.891716 6.200697 6.750023 4.720499 4.782885 14 C 5.433218 5.420268 6.452068 4.482133 4.950286 15 H 4.946950 4.773200 6.004646 4.174381 4.827925 16 H 6.497469 6.442182 7.521608 5.554834 5.996545 6 7 8 9 10 6 C 0.000000 7 H 1.084714 0.000000 8 H 1.085816 1.752222 0.000000 9 C 1.540659 2.159515 2.155315 0.000000 10 H 2.156189 3.047866 2.523980 1.087480 0.000000 11 H 2.152967 2.469150 3.044131 1.088243 1.742361 12 C 2.580409 2.854445 2.785325 1.513575 2.124042 13 H 3.533455 3.849609 3.783877 2.191230 2.488250 14 C 2.979774 2.943095 2.887651 2.529116 3.240487 15 H 2.673890 2.442992 2.416464 2.820384 3.608291 16 H 4.053257 3.960918 3.905353 3.498426 4.126001 11 12 13 14 15 11 H 0.000000 12 C 2.127354 0.000000 13 H 2.513488 1.076733 0.000000 14 C 3.185727 1.314216 2.060254 0.000000 15 H 3.528906 2.100269 3.038315 1.072580 0.000000 16 H 4.067499 2.082922 2.386144 1.073573 1.819191 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 2.903223 0.385651 0.182168 2 1 0 2.849694 1.397435 0.541822 3 1 0 3.881754 -0.054705 0.150000 4 6 0 1.835793 -0.270870 -0.215306 5 1 0 1.943231 -1.277299 -0.582865 6 6 0 0.417675 0.267685 -0.153853 7 1 0 0.351520 1.011075 0.633294 8 1 0 0.177085 0.758824 -1.091880 9 6 0 -0.610690 -0.849358 0.107513 10 1 0 -0.476227 -1.635353 -0.631910 11 1 0 -0.400115 -1.298860 1.075954 12 6 0 -2.059940 -0.413511 0.082591 13 1 0 -2.768174 -1.209477 0.238144 14 6 0 -2.508637 0.816355 -0.032583 15 1 0 -1.863380 1.662800 -0.165257 16 1 0 -3.559927 1.029841 0.009517 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8713317 1.5236114 1.3903281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6179470520 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010120 -0.000929 -0.002222 Ang= -1.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005397 -0.000182 -0.002444 Ang= 0.68 deg. Keep R1 ints in memory in canonical form, NReq=4722683. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688599478 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001492034 0.002467863 -0.000118932 2 1 0.002183544 -0.000644824 -0.000789841 3 1 -0.001448086 0.000201496 0.000598068 4 6 0.005381173 -0.003042510 -0.000359090 5 1 -0.001144174 -0.000152919 0.000817953 6 6 -0.001979306 0.001547095 0.000472119 7 1 -0.001187915 0.000104076 0.000604142 8 1 -0.000654031 -0.000933497 0.000051447 9 6 -0.001590695 -0.000883237 -0.001109982 10 1 -0.000282144 0.000116331 -0.000084309 11 1 -0.000347593 -0.000588345 0.000477820 12 6 0.006026011 0.001358974 -0.003425824 13 1 -0.001699503 -0.000579889 -0.000378513 14 6 -0.000712635 0.001199210 0.003213114 15 1 -0.000058510 0.000047364 -0.000147407 16 1 -0.000994102 -0.000217187 0.000179234 ------------------------------------------------------------------- Cartesian Forces: Max 0.006026011 RMS 0.001699065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338899 RMS 0.000908169 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 16 DE= -1.48D-03 DEPred=-1.72D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-01 DXNew= 4.2426D-01 2.4952D+00 Trust test= 8.65D-01 RLast= 8.32D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00219 0.00239 0.00253 0.01586 Eigenvalues --- 0.02301 0.03116 0.03908 0.04083 0.04505 Eigenvalues --- 0.05162 0.05321 0.05355 0.09179 0.09660 Eigenvalues --- 0.12756 0.13172 0.15214 0.15943 0.16013 Eigenvalues --- 0.16114 0.16307 0.16791 0.21136 0.21910 Eigenvalues --- 0.22212 0.23651 0.28153 0.28572 0.30053 Eigenvalues --- 0.36688 0.37069 0.37125 0.37218 0.37221 Eigenvalues --- 0.37230 0.37232 0.37250 0.37274 0.37343 Eigenvalues --- 0.51320 0.72439 RFO step: Lambda=-2.93305525D-03 EMin= 2.65754330D-04 Quartic linear search produced a step of 0.16074. Iteration 1 RMS(Cart)= 0.14149799 RMS(Int)= 0.02499447 Iteration 2 RMS(Cart)= 0.03675070 RMS(Int)= 0.00084897 Iteration 3 RMS(Cart)= 0.00102997 RMS(Int)= 0.00030150 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00030150 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03172 -0.00022 0.00012 -0.00054 -0.00042 2.03129 R2 2.02868 -0.00011 0.00017 -0.00039 -0.00022 2.02846 R3 2.48441 0.00196 -0.00019 0.00735 0.00717 2.49158 R4 2.03490 0.00000 0.00019 0.00019 0.00038 2.03528 R5 2.86895 -0.00151 -0.00023 -0.01108 -0.01132 2.85763 R6 2.04981 -0.00057 0.00027 -0.00094 -0.00067 2.04914 R7 2.05190 0.00050 0.00014 0.00044 0.00058 2.05248 R8 2.91142 -0.00028 0.00047 0.00619 0.00665 2.91808 R9 2.05504 0.00016 0.00035 0.00005 0.00040 2.05544 R10 2.05648 -0.00055 0.00016 -0.00162 -0.00146 2.05502 R11 2.86024 -0.00057 0.00029 0.00066 0.00095 2.86119 R12 2.03473 0.00001 -0.00006 0.00031 0.00025 2.03498 R13 2.48351 0.00334 0.00156 0.02971 0.03127 2.51478 R14 2.02688 0.00005 -0.00021 -0.00064 -0.00086 2.02603 R15 2.02876 -0.00005 0.00024 0.00014 0.00038 2.02913 A1 2.02799 0.00011 0.00004 -0.00192 -0.00198 2.02601 A2 2.13017 -0.00010 0.00014 0.00286 0.00290 2.13307 A3 2.12489 0.00000 -0.00004 -0.00085 -0.00099 2.12390 A4 2.08165 0.00037 -0.00016 0.00893 0.00829 2.08994 A5 2.17612 0.00026 0.00030 0.00086 0.00068 2.17680 A6 2.02479 -0.00058 -0.00024 -0.00776 -0.00847 2.01632 A7 1.90652 0.00042 -0.00024 -0.00125 -0.00150 1.90502 A8 1.90970 0.00059 -0.00068 -0.00961 -0.01030 1.89940 A9 1.95321 -0.00136 0.00047 0.00076 0.00124 1.95445 A10 1.87905 -0.00025 0.00031 -0.00047 -0.00019 1.87886 A11 1.91036 0.00039 -0.00083 0.00116 0.00032 1.91069 A12 1.90351 0.00024 0.00097 0.00936 0.01033 1.91384 A13 1.90303 0.00000 0.00038 0.00714 0.00750 1.91053 A14 1.89789 0.00084 -0.00063 0.00270 0.00210 1.89999 A15 2.01257 -0.00103 0.00154 0.00836 0.00988 2.02245 A16 1.85732 -0.00018 -0.00059 -0.00499 -0.00563 1.85170 A17 1.89159 0.00077 -0.00063 -0.00283 -0.00356 1.88803 A18 1.89534 -0.00035 -0.00023 -0.01150 -0.01174 1.88359 A19 1.99825 -0.00071 0.00027 -0.00988 -0.01070 1.98755 A20 2.21159 0.00028 0.00018 0.01169 0.01077 2.22236 A21 2.07132 0.00054 -0.00077 0.00376 0.00189 2.07321 A22 2.14595 -0.00027 0.00009 0.00274 0.00211 2.14806 A23 2.11412 0.00023 -0.00005 0.00340 0.00264 2.11676 A24 2.02309 0.00005 0.00038 -0.00577 -0.00611 2.01698 D1 3.12388 0.00139 -0.01063 0.08388 0.07311 -3.08620 D2 -0.05738 0.00274 -0.01702 0.14760 0.13073 0.07335 D3 0.00050 0.00068 0.00021 0.07749 0.07755 0.07805 D4 3.10242 0.00204 -0.00618 0.14121 0.13517 -3.04559 D5 -0.44862 0.00005 0.04319 0.19507 0.23835 -0.21027 D6 1.60437 0.00034 0.04303 0.18822 0.23137 1.83574 D7 -2.56695 0.00016 0.04409 0.19397 0.23816 -2.32879 D8 2.65447 0.00138 0.03699 0.25725 0.29413 2.94860 D9 -1.57573 0.00167 0.03683 0.25041 0.28715 -1.28858 D10 0.53614 0.00149 0.03789 0.25615 0.29394 0.83007 D11 -0.93455 -0.00026 0.00891 -0.01925 -0.01032 -0.94487 D12 1.08381 -0.00001 0.00807 -0.01984 -0.01178 1.07203 D13 -3.06650 -0.00053 0.00836 -0.02696 -0.01862 -3.08512 D14 -3.05066 -0.00016 0.00947 -0.01897 -0.00947 -3.06013 D15 -1.03230 0.00009 0.00863 -0.01955 -0.01093 -1.04323 D16 1.10057 -0.00044 0.00892 -0.02668 -0.01777 1.08280 D17 1.18090 -0.00023 0.00901 -0.02448 -0.01545 1.16545 D18 -3.08392 0.00002 0.00817 -0.02507 -0.01691 -3.10083 D19 -0.95105 -0.00050 0.00846 -0.03219 -0.02375 -0.97480 D20 3.11190 -0.00086 0.03930 0.05717 0.09659 -3.07469 D21 -0.09953 0.00082 0.02630 0.15298 0.17917 0.07964 D22 0.97383 -0.00073 0.03822 0.04422 0.08259 1.05642 D23 -2.23760 0.00095 0.02522 0.14003 0.16517 -2.07243 D24 -1.03704 -0.00075 0.03937 0.05764 0.09709 -0.93995 D25 2.03471 0.00094 0.02637 0.15345 0.17967 2.21438 D26 0.04607 -0.00084 0.01519 -0.00578 0.00923 0.05530 D27 -3.08731 -0.00174 0.00349 -0.06128 -0.05794 3.13794 D28 3.11522 0.00086 0.00169 0.09314 0.09497 -3.07300 D29 -0.01817 -0.00004 -0.01001 0.03764 0.02781 0.00964 Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.703456 0.001800 NO RMS Displacement 0.169000 0.001200 NO Predicted change in Energy=-2.213227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.286598 5.055440 -5.002945 2 1 0 -5.650833 5.774987 -4.519733 3 1 0 -6.725329 5.362760 -5.933155 4 6 0 -6.536599 3.872752 -4.476492 5 1 0 -7.138052 3.162765 -5.018847 6 6 0 -6.053639 3.414879 -3.118615 7 1 0 -5.309137 4.112802 -2.751938 8 1 0 -6.889697 3.430908 -2.425493 9 6 0 -5.447906 1.995358 -3.169027 10 1 0 -6.166208 1.310358 -3.613879 11 1 0 -4.587503 2.003686 -3.834033 12 6 0 -5.004873 1.418397 -1.841146 13 1 0 -4.528533 0.455941 -1.921225 14 6 0 -5.155483 1.960508 -0.635176 15 1 0 -5.673112 2.884688 -0.469620 16 1 0 -4.804640 1.461205 0.248334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074914 0.000000 3 H 1.073416 1.822699 0.000000 4 C 1.318485 2.098797 2.092273 0.000000 5 H 2.075438 3.047071 2.417908 1.077022 0.000000 6 C 2.509265 2.774076 3.488129 1.512194 2.202361 7 H 2.628883 2.450452 3.699747 2.130346 3.063719 8 H 3.105816 3.378659 4.007838 2.127558 2.618982 9 C 3.664800 4.018854 4.540001 2.533639 2.764284 10 H 3.996203 4.584659 4.702512 2.728948 2.519887 11 H 3.683270 3.977884 4.501109 2.775812 3.041800 12 C 4.986770 5.154801 5.938224 3.913451 4.206074 13 H 5.808888 6.025285 6.708083 4.715541 4.871524 14 C 5.471328 5.466755 6.489092 4.507757 4.959090 15 H 5.063552 4.975716 6.090831 4.216267 4.787363 16 H 6.533809 6.485309 7.557909 5.580254 6.006939 6 7 8 9 10 6 C 0.000000 7 H 1.084358 0.000000 8 H 1.086125 1.752061 0.000000 9 C 1.544181 2.162589 2.166197 0.000000 10 H 2.164940 3.054703 2.536224 1.087693 0.000000 11 H 2.157044 2.477913 3.053038 1.087472 1.738241 12 C 2.591868 2.860409 2.818550 1.514078 2.122017 13 H 3.537655 3.830413 3.831424 2.184505 2.505412 14 C 3.014854 3.022692 2.893926 2.550907 3.211998 15 H 2.728201 2.617197 2.367250 2.851040 3.550779 16 H 4.088176 4.035731 3.921293 3.518163 4.097965 11 12 13 14 15 11 H 0.000000 12 C 2.118575 0.000000 13 H 2.461266 1.076863 0.000000 14 C 3.249177 1.330763 2.076225 0.000000 15 H 3.643348 2.116043 3.052218 1.072128 0.000000 16 H 4.123973 2.099489 2.407027 1.073771 1.815490 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 2.890069 0.327631 0.278061 2 1 0 2.804585 1.143505 0.972669 3 1 0 3.885873 -0.019862 0.078452 4 6 0 1.839287 -0.202683 -0.316101 5 1 0 1.965047 -1.052317 -0.965934 6 6 0 0.422679 0.308086 -0.178026 7 1 0 0.380426 1.024209 0.635125 8 1 0 0.147459 0.829159 -1.090389 9 6 0 -0.580340 -0.834979 0.090018 10 1 0 -0.479476 -1.594232 -0.682275 11 1 0 -0.317466 -1.320931 1.026684 12 6 0 -2.037436 -0.430906 0.167661 13 1 0 -2.701408 -1.240313 0.419927 14 6 0 -2.552887 0.776317 -0.051089 15 1 0 -1.964468 1.615530 -0.365642 16 1 0 -3.608803 0.954453 0.028242 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8442945 1.5074589 1.3987828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1410865734 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.023257 -0.000795 -0.004316 Ang= -2.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722740. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689306369 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0021 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 -0.001394653 -0.002154439 0.000898700 2 1 -0.001715992 0.000062840 0.001459624 3 1 0.002693686 -0.001487676 -0.001829485 4 6 0.000811284 0.001645858 -0.000475038 5 1 -0.002757404 0.001535911 0.001033988 6 6 0.004055567 -0.000259203 -0.000852822 7 1 -0.000320219 -0.000413080 0.001569099 8 1 -0.000406847 -0.001421718 -0.000360461 9 6 0.000709148 0.000014409 0.000021993 10 1 -0.000929040 0.000340529 -0.000016940 11 1 -0.000651674 0.000999210 -0.000344109 12 6 -0.002913524 0.007697704 0.016412067 13 1 0.001679958 0.000956524 0.000638275 14 6 -0.001873492 -0.009180260 -0.015546051 15 1 0.002459657 0.002242663 -0.001653311 16 1 0.000553544 -0.000579272 -0.000955528 ------------------------------------------------------------------- Cartesian Forces: Max 0.016412067 RMS 0.003956300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019643523 RMS 0.002704439 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.07D-04 DEPred=-2.21D-03 R= 3.19D-01 Trust test= 3.19D-01 RLast= 7.77D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00189 0.00243 0.00279 0.02274 Eigenvalues --- 0.02559 0.03167 0.03783 0.04106 0.04857 Eigenvalues --- 0.05135 0.05314 0.05382 0.09200 0.09894 Eigenvalues --- 0.12780 0.13167 0.15178 0.15962 0.16020 Eigenvalues --- 0.16117 0.16362 0.16802 0.21132 0.21907 Eigenvalues --- 0.22309 0.23394 0.28225 0.28631 0.29655 Eigenvalues --- 0.36724 0.37069 0.37135 0.37208 0.37221 Eigenvalues --- 0.37227 0.37231 0.37233 0.37258 0.37332 Eigenvalues --- 0.62843 0.72389 RFO step: Lambda=-2.04613509D-03 EMin= 4.45575824D-04 Quartic linear search produced a step of -0.33449. Iteration 1 RMS(Cart)= 0.06541600 RMS(Int)= 0.00336530 Iteration 2 RMS(Cart)= 0.00359218 RMS(Int)= 0.00026552 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00026524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03129 -0.00032 0.00014 -0.00102 -0.00088 2.03041 R2 2.02846 0.00006 0.00007 -0.00030 -0.00023 2.02823 R3 2.49158 -0.00350 -0.00240 0.00368 0.00128 2.49286 R4 2.03528 0.00001 -0.00013 0.00005 -0.00008 2.03520 R5 2.85763 -0.00034 0.00378 -0.00791 -0.00413 2.85350 R6 2.04914 0.00004 0.00023 0.00005 0.00027 2.04941 R7 2.05248 0.00006 -0.00020 0.00053 0.00034 2.05282 R8 2.91808 -0.00262 -0.00223 -0.00481 -0.00704 2.91104 R9 2.05544 0.00041 -0.00013 0.00122 0.00108 2.05653 R10 2.05502 -0.00030 0.00049 -0.00180 -0.00132 2.05371 R11 2.86119 -0.00143 -0.00032 -0.00600 -0.00631 2.85488 R12 2.03498 -0.00016 -0.00008 0.00049 0.00041 2.03539 R13 2.51478 -0.01964 -0.01046 -0.00418 -0.01464 2.50014 R14 2.02603 0.00049 0.00029 0.00128 0.00157 2.02759 R15 2.02913 -0.00034 -0.00013 -0.00083 -0.00096 2.02817 A1 2.02601 0.00065 0.00066 0.00041 0.00096 2.02697 A2 2.13307 -0.00099 -0.00097 -0.00099 -0.00207 2.13100 A3 2.12390 0.00036 0.00033 0.00108 0.00130 2.12520 A4 2.08994 -0.00055 -0.00277 0.00267 -0.00115 2.08879 A5 2.17680 0.00008 -0.00023 0.00116 -0.00011 2.17668 A6 2.01632 0.00047 0.00283 -0.00545 -0.00366 2.01266 A7 1.90502 0.00138 0.00050 0.00854 0.00904 1.91406 A8 1.89940 0.00039 0.00345 -0.00276 0.00065 1.90005 A9 1.95445 -0.00119 -0.00042 -0.00671 -0.00714 1.94731 A10 1.87886 -0.00005 0.00006 0.00197 0.00203 1.88089 A11 1.91069 -0.00016 -0.00011 -0.00066 -0.00075 1.90994 A12 1.91384 -0.00031 -0.00345 -0.00001 -0.00348 1.91036 A13 1.91053 0.00014 -0.00251 0.00123 -0.00126 1.90927 A14 1.89999 0.00031 -0.00070 0.00162 0.00091 1.90090 A15 2.02245 -0.00339 -0.00330 -0.00898 -0.01229 2.01016 A16 1.85170 -0.00008 0.00188 0.00163 0.00351 1.85521 A17 1.88803 0.00156 0.00119 0.00476 0.00595 1.89398 A18 1.88359 0.00173 0.00393 0.00058 0.00450 1.88809 A19 1.98755 0.00215 0.00358 -0.00375 -0.00051 1.98704 A20 2.22236 -0.00266 -0.00360 -0.00118 -0.00513 2.21723 A21 2.07321 0.00052 -0.00063 0.00392 0.00295 2.07616 A22 2.14806 -0.00099 -0.00071 -0.00389 -0.00521 2.14285 A23 2.11676 -0.00061 -0.00088 0.00478 0.00329 2.12005 A24 2.01698 0.00174 0.00204 0.00172 0.00315 2.02014 D1 -3.08620 -0.00165 -0.02446 -0.15642 -0.18084 3.01615 D2 0.07335 -0.00194 -0.04373 -0.04193 -0.08570 -0.01235 D3 0.07805 -0.00294 -0.02594 -0.18398 -0.20989 -0.13184 D4 -3.04559 -0.00322 -0.04521 -0.06949 -0.11474 3.12285 D5 -0.21027 0.00036 -0.07973 0.18531 0.10558 -0.10469 D6 1.83574 0.00130 -0.07739 0.19091 0.11353 1.94926 D7 -2.32879 0.00040 -0.07966 0.18468 0.10503 -2.22376 D8 2.94860 0.00010 -0.09838 0.29539 0.19699 -3.13760 D9 -1.28858 0.00103 -0.09605 0.30099 0.20494 -1.08365 D10 0.83007 0.00014 -0.09832 0.29476 0.19644 1.02652 D11 -0.94487 0.00010 0.00345 -0.01981 -0.01636 -0.96123 D12 1.07203 0.00025 0.00394 -0.01628 -0.01235 1.05968 D13 -3.08512 0.00039 0.00623 -0.02056 -0.01434 -3.09946 D14 -3.06013 -0.00074 0.00317 -0.02572 -0.02256 -3.08269 D15 -1.04323 -0.00059 0.00365 -0.02220 -0.01855 -1.06178 D16 1.08280 -0.00045 0.00594 -0.02648 -0.02054 1.06226 D17 1.16545 -0.00040 0.00517 -0.02772 -0.02254 1.14292 D18 -3.10083 -0.00025 0.00566 -0.02419 -0.01853 -3.11937 D19 -0.97480 -0.00011 0.00795 -0.02847 -0.02052 -0.99532 D20 -3.07469 -0.00011 -0.03231 0.00748 -0.02484 -3.09953 D21 0.07964 -0.00066 -0.05993 0.10358 0.04365 0.12329 D22 1.05642 0.00088 -0.02762 0.00845 -0.01916 1.03725 D23 -2.07243 0.00033 -0.05525 0.10456 0.04932 -2.02311 D24 -0.93995 -0.00069 -0.03247 0.00385 -0.02863 -0.96858 D25 2.21438 -0.00124 -0.06010 0.09996 0.03986 2.25424 D26 0.05530 -0.00258 -0.00309 -0.11778 -0.12085 -0.06555 D27 3.13794 0.00053 0.01938 -0.06195 -0.04257 3.09537 D28 -3.07300 -0.00316 -0.03177 -0.01746 -0.04923 -3.12223 D29 0.00964 -0.00006 -0.00930 0.03837 0.02905 0.03869 Item Value Threshold Converged? Maximum Force 0.019644 0.000450 NO RMS Force 0.002704 0.000300 NO Maximum Displacement 0.289716 0.001800 NO RMS Displacement 0.065987 0.001200 NO Predicted change in Energy=-1.733625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.250785 5.025145 -5.009089 2 1 0 -5.617968 5.742063 -4.519180 3 1 0 -6.610859 5.299415 -5.982271 4 6 0 -6.563538 3.870594 -4.452864 5 1 0 -7.291363 3.231572 -4.923833 6 6 0 -6.076793 3.407737 -3.100470 7 1 0 -5.354394 4.116351 -2.710407 8 1 0 -6.918641 3.381010 -2.414443 9 6 0 -5.433460 2.010194 -3.177912 10 1 0 -6.138537 1.312091 -3.624950 11 1 0 -4.579280 2.052266 -3.848499 12 6 0 -4.968414 1.442765 -1.857275 13 1 0 -4.485414 0.483722 -1.941244 14 6 0 -5.171619 1.954435 -0.654246 15 1 0 -5.662001 2.896022 -0.498764 16 1 0 -4.835076 1.452052 0.232458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074448 0.000000 3 H 1.073294 1.822746 0.000000 4 C 1.319162 2.097831 2.093526 0.000000 5 H 2.075326 3.044102 2.420610 1.076982 0.000000 6 C 2.507810 2.769899 3.488330 1.510009 2.197923 7 H 2.629327 2.446236 3.699113 2.135084 3.071471 8 H 3.143470 3.419977 4.062561 2.126253 2.541317 9 C 3.620934 3.969873 4.479919 2.522632 2.826979 10 H 3.964242 4.549208 4.656050 2.722500 2.588535 11 H 3.602625 3.891438 4.384549 2.758415 3.146824 12 C 4.940836 5.098198 5.881068 3.895621 4.242605 13 H 5.757841 5.964779 6.636137 4.700824 4.931518 14 C 5.436775 5.429832 6.453537 4.476450 4.934953 15 H 5.022237 4.926016 6.061804 4.171027 4.727435 16 H 6.499619 6.449433 7.521865 5.548800 5.982255 6 7 8 9 10 6 C 0.000000 7 H 1.084501 0.000000 8 H 1.086304 1.753622 0.000000 9 C 1.540455 2.158868 2.160506 0.000000 10 H 2.161162 3.052072 2.520777 1.088267 0.000000 11 H 2.153925 2.481230 3.048719 1.086775 1.740435 12 C 2.575879 2.832822 2.805461 1.510737 2.123897 13 H 3.525075 3.813494 3.812976 2.181343 2.500775 14 C 2.985873 2.989161 2.861030 2.537826 3.189454 15 H 2.683799 2.544639 2.341833 2.831035 3.536801 16 H 4.058938 4.003578 3.881779 3.507166 4.074088 11 12 13 14 15 11 H 0.000000 12 C 2.118464 0.000000 13 H 2.471187 1.077081 0.000000 14 C 3.250183 1.323018 2.071289 0.000000 15 H 3.620074 2.106792 3.047015 1.072956 0.000000 16 H 4.132784 2.094003 2.405183 1.073264 1.817565 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 2.865396 0.298769 0.316040 2 1 0 2.771160 1.097231 1.028792 3 1 0 3.852446 -0.100628 0.181233 4 6 0 1.829045 -0.170932 -0.351453 5 1 0 1.983004 -0.889685 -1.138587 6 6 0 0.410858 0.324211 -0.197483 7 1 0 0.361048 1.042474 0.613542 8 1 0 0.115724 0.833902 -1.110263 9 6 0 -0.566017 -0.833505 0.082536 10 1 0 -0.472283 -1.582926 -0.700986 11 1 0 -0.276237 -1.322739 1.008688 12 6 0 -2.019069 -0.435435 0.194366 13 1 0 -2.677918 -1.254050 0.430779 14 6 0 -2.539820 0.756312 -0.048397 15 1 0 -1.942633 1.609491 -0.306639 16 1 0 -3.596671 0.930415 0.019789 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7883382 1.5241874 1.4220340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8384222003 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011970 -0.000099 -0.001253 Ang= -1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689537253 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234590 -0.004642898 -0.000626206 2 1 0.002942083 -0.001868262 -0.001012911 3 1 -0.002747138 0.001221073 0.001196225 4 6 -0.006245189 0.008066557 0.003370482 5 1 0.004785721 -0.002963361 -0.003574852 6 6 0.000061379 0.002011669 0.000185494 7 1 -0.000390988 -0.000255789 0.000422525 8 1 0.000073712 -0.001227854 0.000127597 9 6 0.003346971 0.001387639 -0.001233504 10 1 -0.000064652 0.000047091 0.000754702 11 1 -0.000708884 0.000937314 -0.001043735 12 6 -0.008138163 -0.002135122 0.009345415 13 1 0.001998149 0.001091578 0.000835310 14 6 0.003776807 -0.000733709 -0.007800966 15 1 -0.000431014 -0.000369560 -0.000436280 16 1 0.000506617 -0.000566366 -0.000509294 ------------------------------------------------------------------- Cartesian Forces: Max 0.009345415 RMS 0.003134921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009190706 RMS 0.001650934 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.31D-04 DEPred=-1.73D-03 R= 1.33D-01 Trust test= 1.33D-01 RLast= 5.32D-01 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00184 0.00242 0.00898 0.02292 Eigenvalues --- 0.02681 0.03542 0.03887 0.04175 0.04399 Eigenvalues --- 0.05086 0.05303 0.05353 0.09065 0.09585 Eigenvalues --- 0.12745 0.13127 0.15062 0.15970 0.15979 Eigenvalues --- 0.16097 0.16260 0.16782 0.21003 0.21927 Eigenvalues --- 0.22319 0.23362 0.28147 0.28498 0.29848 Eigenvalues --- 0.36667 0.37066 0.37125 0.37209 0.37218 Eigenvalues --- 0.37223 0.37230 0.37232 0.37255 0.37333 Eigenvalues --- 0.45925 0.72492 RFO step: Lambda=-3.53913814D-03 EMin= 4.84980303D-04 Quartic linear search produced a step of -0.45430. Iteration 1 RMS(Cart)= 0.08064609 RMS(Int)= 0.00379892 Iteration 2 RMS(Cart)= 0.00557461 RMS(Int)= 0.00202220 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00202218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00002 0.00040 -0.00030 0.00010 2.03051 R2 2.02823 0.00015 0.00010 0.00142 0.00152 2.02975 R3 2.49286 -0.00410 -0.00058 -0.01890 -0.01948 2.47337 R4 2.03520 0.00009 0.00003 -0.00006 -0.00003 2.03517 R5 2.85350 0.00053 0.00188 0.00782 0.00970 2.86320 R6 2.04941 -0.00028 -0.00012 0.00139 0.00126 2.05068 R7 2.05282 0.00005 -0.00015 0.00191 0.00175 2.05457 R8 2.91104 0.00043 0.00320 -0.01513 -0.01193 2.89911 R9 2.05653 -0.00030 -0.00049 0.00320 0.00271 2.05924 R10 2.05371 0.00012 0.00060 0.00192 0.00251 2.05622 R11 2.85488 0.00157 0.00287 -0.00319 -0.00032 2.85456 R12 2.03539 -0.00014 -0.00019 -0.00219 -0.00238 2.03301 R13 2.50014 -0.00919 0.00665 -0.07265 -0.06600 2.43414 R14 2.02759 -0.00019 -0.00071 -0.00011 -0.00083 2.02677 R15 2.02817 0.00000 0.00044 0.00053 0.00097 2.02914 A1 2.02697 0.00055 -0.00044 0.01038 0.00998 2.03695 A2 2.13100 -0.00071 0.00094 -0.01430 -0.01333 2.11767 A3 2.12520 0.00015 -0.00059 0.00391 0.00336 2.12855 A4 2.08879 -0.00029 0.00052 -0.00617 -0.01172 2.07707 A5 2.17668 0.00028 0.00005 0.00485 -0.00125 2.17543 A6 2.01266 0.00028 0.00166 0.01765 0.01305 2.02571 A7 1.91406 0.00051 -0.00411 0.01870 0.01454 1.92860 A8 1.90005 0.00099 -0.00030 0.01388 0.01347 1.91352 A9 1.94731 -0.00127 0.00324 -0.01057 -0.00730 1.94002 A10 1.88089 -0.00004 -0.00092 0.00358 0.00244 1.88333 A11 1.90994 0.00029 0.00034 -0.00487 -0.00452 1.90542 A12 1.91036 -0.00045 0.00158 -0.02025 -0.01866 1.89170 A13 1.90927 -0.00002 0.00057 -0.01660 -0.01616 1.89310 A14 1.90090 -0.00093 -0.00041 -0.00717 -0.00741 1.89349 A15 2.01016 0.00011 0.00558 -0.02496 -0.01944 1.99072 A16 1.85521 0.00017 -0.00160 0.00936 0.00750 1.86270 A17 1.89398 -0.00048 -0.00270 0.00763 0.00451 1.89849 A18 1.88809 0.00119 -0.00204 0.03493 0.03284 1.92093 A19 1.98704 0.00147 0.00023 0.03549 0.02845 2.01549 A20 2.21723 -0.00072 0.00233 -0.02705 -0.03181 2.18543 A21 2.07616 -0.00061 -0.00134 0.00501 -0.00329 2.07287 A22 2.14285 0.00001 0.00237 -0.00935 -0.00680 2.13605 A23 2.12005 -0.00091 -0.00149 -0.01393 -0.01524 2.10481 A24 2.02014 0.00090 -0.00143 0.02217 0.02091 2.04105 D1 3.01615 0.00454 0.08216 0.09764 0.17884 -3.08819 D2 -0.01235 0.00161 0.03893 -0.08553 -0.04564 -0.05799 D3 -0.13184 0.00425 0.09535 0.09598 0.19038 0.05855 D4 3.12285 0.00131 0.05213 -0.08718 -0.03410 3.08875 D5 -0.10469 0.00143 -0.04796 0.19567 0.14809 0.04341 D6 1.94926 0.00226 -0.05157 0.21881 0.16780 2.11706 D7 -2.22376 0.00156 -0.04772 0.19605 0.14877 -2.07499 D8 -3.13760 -0.00135 -0.08949 0.02101 -0.06902 3.07657 D9 -1.08365 -0.00052 -0.09310 0.04415 -0.04932 -1.13296 D10 1.02652 -0.00123 -0.08924 0.02138 -0.06835 0.95817 D11 -0.96123 -0.00028 0.00743 -0.01946 -0.01198 -0.97320 D12 1.05968 -0.00061 0.00561 -0.02142 -0.01584 1.04384 D13 -3.09946 0.00030 0.00651 0.00136 0.00777 -3.09169 D14 -3.08269 -0.00028 0.01025 -0.03277 -0.02242 -3.10510 D15 -1.06178 -0.00062 0.00843 -0.03472 -0.02628 -1.08807 D16 1.06226 0.00029 0.00933 -0.01195 -0.00267 1.05959 D17 1.14292 -0.00014 0.01024 -0.02239 -0.01206 1.13086 D18 -3.11937 -0.00048 0.00842 -0.02434 -0.01592 -3.13529 D19 -0.99532 0.00043 0.00932 -0.00157 0.00769 -0.98764 D20 -3.09953 0.00079 0.01128 0.06214 0.07400 -3.02554 D21 0.12329 -0.00120 -0.01983 -0.13639 -0.15668 -0.03339 D22 1.03725 0.00112 0.00871 0.09554 0.10489 1.14214 D23 -2.02311 -0.00088 -0.02241 -0.10300 -0.12579 -2.14890 D24 -0.96858 0.00055 0.01300 0.06237 0.07571 -0.89287 D25 2.25424 -0.00144 -0.01811 -0.13617 -0.15497 2.09927 D26 -0.06555 0.00153 0.05490 0.00857 0.06228 -0.00327 D27 3.09537 0.00126 0.01934 0.08074 0.09890 -3.08892 D28 -3.12223 -0.00064 0.02237 -0.20013 -0.17658 2.98438 D29 0.03869 -0.00091 -0.01320 -0.12795 -0.13996 -0.10127 Item Value Threshold Converged? Maximum Force 0.009191 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.192718 0.001800 NO RMS Displacement 0.082849 0.001200 NO Predicted change in Energy=-2.861431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.203677 4.989740 -4.978380 2 1 0 -5.518539 5.652558 -4.482592 3 1 0 -6.532444 5.280309 -5.958772 4 6 0 -6.617479 3.887055 -4.407460 5 1 0 -7.264956 3.225286 -4.957634 6 6 0 -6.144693 3.385990 -3.057995 7 1 0 -5.449413 4.090550 -2.613275 8 1 0 -6.994425 3.286197 -2.387121 9 6 0 -5.463673 2.017009 -3.183276 10 1 0 -6.158046 1.328821 -3.664621 11 1 0 -4.609044 2.116426 -3.849384 12 6 0 -5.026627 1.423611 -1.864687 13 1 0 -4.448492 0.518928 -1.933262 14 6 0 -5.155958 1.991003 -0.715549 15 1 0 -5.595896 2.962380 -0.600746 16 1 0 -4.774778 1.521571 0.171767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074499 0.000000 3 H 1.074098 1.829120 0.000000 4 C 1.308853 2.080941 2.086853 0.000000 5 H 2.059136 3.027753 2.400410 1.076966 0.000000 6 C 2.502673 2.749341 3.486159 1.515140 2.211209 7 H 2.640299 2.437005 3.712255 2.150556 3.088835 8 H 3.200307 3.488396 4.116625 2.141235 2.585427 9 C 3.550653 3.861146 4.415289 2.515346 2.802303 10 H 3.889779 4.446656 4.584491 2.703229 2.548277 11 H 3.474683 3.705720 4.261354 2.735029 3.084097 12 C 4.878300 4.997939 5.822640 3.881373 4.221667 13 H 5.686965 5.830801 6.574065 4.708549 4.940007 14 C 5.316189 5.265839 6.340791 4.400144 4.895571 15 H 4.862434 4.723534 5.912559 4.048423 4.673046 16 H 6.371339 6.267479 7.402771 5.473608 5.950999 6 7 8 9 10 6 C 0.000000 7 H 1.085171 0.000000 8 H 1.087233 1.756472 0.000000 9 C 1.534143 2.150507 2.141939 0.000000 10 H 2.144789 3.038855 2.482510 1.089701 0.000000 11 H 2.143900 2.476157 3.032593 1.088106 1.747532 12 C 2.554405 2.802087 2.759419 1.510566 2.128111 13 H 3.515987 3.771040 3.787551 2.199403 2.564391 14 C 2.900110 2.845273 2.802079 2.486975 3.184288 15 H 2.553173 2.311817 2.291697 2.753302 3.517365 16 H 3.972919 3.848538 3.819509 3.460687 4.082702 11 12 13 14 15 11 H 0.000000 12 C 2.143220 0.000000 13 H 2.499860 1.075823 0.000000 14 C 3.183672 1.288090 2.037238 0.000000 15 H 3.499023 2.071092 3.010414 1.072520 0.000000 16 H 4.068289 2.054305 2.354337 1.073776 1.829465 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 2.808541 0.288718 0.359987 2 1 0 2.663161 1.066827 1.086594 3 1 0 3.801678 -0.110996 0.272842 4 6 0 1.820769 -0.142011 -0.382896 5 1 0 1.996662 -0.957380 -1.064139 6 6 0 0.385930 0.330593 -0.266572 7 1 0 0.301210 1.106126 0.487728 8 1 0 0.061450 0.750386 -1.215551 9 6 0 -0.551252 -0.828832 0.095392 10 1 0 -0.429642 -1.616015 -0.648250 11 1 0 -0.231864 -1.246120 1.048196 12 6 0 -2.010385 -0.443641 0.161471 13 1 0 -2.675269 -1.209083 0.521224 14 6 0 -2.474261 0.743752 -0.023172 15 1 0 -1.840256 1.580483 -0.242756 16 1 0 -3.523179 0.944289 0.088858 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6550005 1.5713149 1.4698934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7358018996 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006711 0.000922 -0.000343 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687579278 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0012 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 0.002182308 0.009476782 -0.002370285 2 1 -0.000131123 0.001207717 -0.000944183 3 1 0.000342384 0.000315030 0.000674233 4 6 0.005470322 -0.012127562 0.001597279 5 1 -0.003413539 0.000332369 0.003256893 6 6 -0.006033584 0.004079401 -0.000290515 7 1 -0.001915606 0.001330245 -0.001785263 8 1 -0.000013780 0.001325572 -0.000920065 9 6 -0.002961285 -0.005038638 -0.005422854 10 1 0.001849417 -0.000140486 -0.000061061 11 1 0.000015501 -0.001855426 0.001974770 12 6 0.016677030 -0.009248667 -0.036936865 13 1 -0.006680143 -0.005114846 -0.001595332 14 6 -0.001225553 0.015716483 0.037227331 15 1 -0.003238117 -0.002589987 0.003871170 16 1 -0.000924231 0.002332012 0.001724748 ------------------------------------------------------------------- Cartesian Forces: Max 0.037227331 RMS 0.009038134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045553988 RMS 0.006251292 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 DE= 1.96D-03 DEPred=-2.86D-03 R=-6.84D-01 Trust test=-6.84D-01 RLast= 5.65D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00186 0.00243 0.02096 0.02302 Eigenvalues --- 0.02755 0.03188 0.03954 0.04189 0.04843 Eigenvalues --- 0.05096 0.05375 0.05407 0.09022 0.09487 Eigenvalues --- 0.12682 0.13022 0.15218 0.15921 0.16010 Eigenvalues --- 0.16100 0.16351 0.16787 0.21203 0.21895 Eigenvalues --- 0.22522 0.23365 0.28383 0.28742 0.29734 Eigenvalues --- 0.36745 0.37067 0.37149 0.37209 0.37221 Eigenvalues --- 0.37227 0.37230 0.37237 0.37258 0.37374 Eigenvalues --- 0.67280 0.72836 RFO step: Lambda=-1.54724462D-03 EMin= 4.87279529D-04 Quartic linear search produced a step of -0.63985. Iteration 1 RMS(Cart)= 0.06730565 RMS(Int)= 0.00263314 Iteration 2 RMS(Cart)= 0.00323757 RMS(Int)= 0.00089064 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00089063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03051 0.00023 -0.00006 0.00010 0.00004 2.03055 R2 2.02975 -0.00063 -0.00097 -0.00012 -0.00109 2.02866 R3 2.47337 0.01118 0.01247 0.00174 0.01420 2.48758 R4 2.03517 0.00018 0.00002 0.00042 0.00044 2.03561 R5 2.86320 -0.00362 -0.00620 -0.00499 -0.01119 2.85201 R6 2.05068 -0.00110 -0.00081 -0.00149 -0.00230 2.04838 R7 2.05457 -0.00068 -0.00112 -0.00019 -0.00132 2.05326 R8 2.89911 0.00680 0.00763 0.00986 0.01749 2.91660 R9 2.05924 -0.00106 -0.00173 -0.00102 -0.00276 2.05648 R10 2.05622 -0.00137 -0.00161 -0.00088 -0.00249 2.05374 R11 2.85456 0.00465 0.00021 0.01000 0.01021 2.86476 R12 2.03301 0.00081 0.00152 -0.00004 0.00148 2.03449 R13 2.43414 0.04555 0.04223 0.01866 0.06089 2.49503 R14 2.02677 -0.00060 0.00053 -0.00171 -0.00118 2.02559 R15 2.02914 0.00008 -0.00062 0.00042 -0.00020 2.02894 A1 2.03695 -0.00134 -0.00639 0.00077 -0.00563 2.03132 A2 2.11767 0.00168 0.00853 -0.00075 0.00777 2.12544 A3 2.12855 -0.00034 -0.00215 -0.00010 -0.00226 2.12629 A4 2.07707 0.00203 0.00750 0.00166 0.01244 2.08951 A5 2.17543 0.00057 0.00080 -0.00060 0.00349 2.17892 A6 2.02571 -0.00237 -0.00835 -0.00616 -0.01122 2.01449 A7 1.92860 -0.00164 -0.00930 -0.00349 -0.01278 1.91582 A8 1.91352 -0.00026 -0.00862 -0.00136 -0.00994 1.90358 A9 1.94002 -0.00104 0.00467 -0.00285 0.00183 1.94185 A10 1.88333 -0.00039 -0.00156 0.00067 -0.00093 1.88240 A11 1.90542 0.00190 0.00289 0.00429 0.00715 1.91257 A12 1.89170 0.00152 0.01194 0.00298 0.01490 1.90660 A13 1.89310 -0.00120 0.01034 -0.00050 0.00987 1.90298 A14 1.89349 -0.00036 0.00474 -0.00283 0.00199 1.89548 A15 1.99072 0.00704 0.01244 0.01440 0.02682 2.01754 A16 1.86270 0.00039 -0.00480 -0.00377 -0.00858 1.85412 A17 1.89849 -0.00208 -0.00288 -0.00633 -0.00930 1.88918 A18 1.92093 -0.00414 -0.02101 -0.00207 -0.02313 1.89779 A19 2.01549 -0.00669 -0.01820 -0.00520 -0.02096 1.99453 A20 2.18543 0.00896 0.02035 0.00844 0.03123 2.21666 A21 2.07287 -0.00167 0.00211 -0.00558 -0.00104 2.07183 A22 2.13605 0.00274 0.00435 0.00780 0.01123 2.14728 A23 2.10481 0.00181 0.00975 -0.00290 0.00594 2.11075 A24 2.04105 -0.00437 -0.01338 -0.00198 -0.01628 2.02476 D1 -3.08819 -0.00151 -0.11443 0.07595 -0.03824 -3.12643 D2 -0.05799 0.00096 0.02921 0.01860 0.04756 -0.01043 D3 0.05855 -0.00110 -0.12182 0.09604 -0.02554 0.03301 D4 3.08875 0.00138 0.02182 0.03869 0.06027 -3.13417 D5 0.04341 -0.00026 -0.09476 0.15806 0.06317 0.10657 D6 2.11706 -0.00190 -0.10737 0.15590 0.04837 2.16543 D7 -2.07499 -0.00084 -0.09519 0.15692 0.06158 -2.01341 D8 3.07657 0.00240 0.04416 0.10267 0.14700 -3.05962 D9 -1.13296 0.00075 0.03155 0.10051 0.13220 -1.00076 D10 0.95817 0.00181 0.04373 0.10153 0.14541 1.10358 D11 -0.97320 -0.00005 0.00766 -0.03608 -0.02837 -1.00157 D12 1.04384 -0.00040 0.01014 -0.04230 -0.03219 1.01165 D13 -3.09169 -0.00118 -0.00497 -0.03717 -0.04213 -3.13383 D14 -3.10510 0.00141 0.01434 -0.03274 -0.01833 -3.12344 D15 -1.08807 0.00105 0.01682 -0.03895 -0.02216 -1.11022 D16 1.05959 0.00028 0.00171 -0.03383 -0.03210 1.02749 D17 1.13086 -0.00002 0.00772 -0.03759 -0.02986 1.10100 D18 -3.13529 -0.00038 0.01019 -0.04381 -0.03368 3.11421 D19 -0.98764 -0.00116 -0.00492 -0.03868 -0.04363 -1.03126 D20 -3.02554 -0.00232 -0.04735 -0.02896 -0.07650 -3.10204 D21 -0.03339 0.00218 0.10025 -0.04810 0.05237 0.01898 D22 1.14214 -0.00397 -0.06711 -0.03333 -0.10059 1.04155 D23 -2.14890 0.00053 0.08049 -0.05247 0.02828 -2.12062 D24 -0.89287 -0.00091 -0.04844 -0.02397 -0.07268 -0.96556 D25 2.09927 0.00359 0.09916 -0.04311 0.05619 2.15546 D26 -0.00327 0.00174 -0.03985 0.07495 0.03541 0.03214 D27 -3.08892 -0.00220 -0.06328 0.01107 -0.05188 -3.14080 D28 2.98438 0.00603 0.11298 0.05531 0.16797 -3.13084 D29 -0.10127 0.00209 0.08955 -0.00857 0.08068 -0.02059 Item Value Threshold Converged? Maximum Force 0.045554 0.000450 NO RMS Force 0.006251 0.000300 NO Maximum Displacement 0.231490 0.001800 NO RMS Displacement 0.066386 0.001200 NO Predicted change in Energy=-1.788975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.173232 4.976945 -5.021222 2 1 0 -5.437408 5.610298 -4.560767 3 1 0 -6.531718 5.284803 -5.985151 4 6 0 -6.624789 3.892943 -4.426359 5 1 0 -7.352380 3.274177 -4.924455 6 6 0 -6.176634 3.402883 -3.071096 7 1 0 -5.512532 4.130729 -2.619250 8 1 0 -7.044968 3.298801 -2.426329 9 6 0 -5.456578 2.041948 -3.178114 10 1 0 -6.124224 1.323301 -3.649353 11 1 0 -4.606786 2.150970 -3.846754 12 6 0 -4.972843 1.452108 -1.868058 13 1 0 -4.440253 0.522163 -1.971175 14 6 0 -5.120968 1.967703 -0.661640 15 1 0 -5.646419 2.883796 -0.478247 16 1 0 -4.736409 1.463869 0.204981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074519 0.000000 3 H 1.073522 1.825468 0.000000 4 C 1.316369 2.092187 2.091834 0.000000 5 H 2.073444 3.042506 2.416853 1.077199 0.000000 6 C 2.506128 2.763740 3.487037 1.509218 2.198609 7 H 2.630984 2.442182 3.701340 2.135252 3.071268 8 H 3.210850 3.533142 4.107657 2.128303 2.517090 9 C 3.539046 3.826907 4.421707 2.519725 2.856949 10 H 3.903017 4.436297 4.616872 2.730818 2.634420 11 H 3.437916 3.628594 4.254294 2.728140 3.156156 12 C 4.879329 4.975645 5.836960 3.902756 4.280619 13 H 5.670192 5.795638 6.570310 4.707683 4.977542 14 C 5.400810 5.345261 6.429085 4.487887 4.985746 15 H 5.029655 4.913702 6.072445 4.190844 4.778228 16 H 6.459053 6.355834 7.492690 5.560188 6.035862 6 7 8 9 10 6 C 0.000000 7 H 1.083954 0.000000 8 H 1.086537 1.754333 0.000000 9 C 1.543398 2.162976 2.160519 0.000000 10 H 2.159118 3.052365 2.499231 1.088242 0.000000 11 H 2.152523 2.499318 3.046286 1.086790 1.739719 12 C 2.588810 2.833825 2.831191 1.515968 2.124919 13 H 3.538840 3.819886 3.834243 2.190745 2.508756 14 C 2.996606 2.943508 2.930482 2.539840 3.216863 15 H 2.696933 2.481263 2.433761 2.834436 3.566421 16 H 4.070221 3.961160 3.952241 3.506872 4.098985 11 12 13 14 15 11 H 0.000000 12 C 2.130175 0.000000 13 H 2.489687 1.076607 0.000000 14 C 3.231551 1.320312 2.065876 0.000000 15 H 3.600654 2.105946 3.043186 1.071894 0.000000 16 H 4.111626 2.086511 2.389597 1.073670 1.819646 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 2.818405 0.265550 0.399621 2 1 0 2.657005 0.966838 1.197579 3 1 0 3.822527 -0.093389 0.275728 4 6 0 1.841322 -0.117247 -0.395113 5 1 0 2.037365 -0.832885 -1.176002 6 6 0 0.410201 0.350040 -0.288924 7 1 0 0.332342 1.124143 0.465833 8 1 0 0.105629 0.779606 -1.239329 9 6 0 -0.534591 -0.817102 0.067761 10 1 0 -0.435716 -1.596538 -0.685215 11 1 0 -0.204118 -1.256594 1.005176 12 6 0 -2.002393 -0.457940 0.189084 13 1 0 -2.636803 -1.279106 0.475952 14 6 0 -2.547793 0.730050 0.003498 15 1 0 -1.983593 1.592290 -0.291760 16 1 0 -3.605543 0.875539 0.116476 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5254492 1.5329066 1.4438869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0252342705 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009036 0.001117 -0.003878 Ang= -1.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.015935 0.000262 -0.003577 Ang= -1.87 deg. Keep R1 ints in memory in canonical form, NReq=4722770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690828215 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001252905 0.000300342 0.000870436 2 1 -0.000165033 0.000240822 0.000063039 3 1 0.000874521 -0.000580645 -0.000351839 4 6 0.001191189 -0.001373146 -0.001517043 5 1 -0.000728257 0.000792565 0.000338150 6 6 0.000084500 0.000668752 0.001651741 7 1 0.000052385 -0.000105386 0.000161456 8 1 0.000599174 -0.000441060 0.000317322 9 6 -0.000481605 -0.001726256 -0.000153796 10 1 -0.000019212 0.000211823 -0.000076678 11 1 0.000124870 0.000190461 0.000498367 12 6 0.000747375 0.004583407 0.003313466 13 1 -0.000402299 -0.000301917 -0.000193253 14 6 -0.001609651 -0.004089981 -0.004344579 15 1 0.000591352 0.001131537 -0.000506331 16 1 0.000393595 0.000498682 -0.000070458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004583407 RMS 0.001379915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005387312 RMS 0.000913768 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 18 20 DE= -1.29D-03 DEPred=-1.79D-03 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 3.5676D-01 1.5422D+00 Trust test= 7.22D-01 RLast= 5.14D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00208 0.00242 0.02149 0.02235 Eigenvalues --- 0.03060 0.03191 0.03839 0.04170 0.04968 Eigenvalues --- 0.05160 0.05316 0.05363 0.09100 0.09777 Eigenvalues --- 0.12667 0.13201 0.15210 0.15968 0.16021 Eigenvalues --- 0.16151 0.16413 0.16835 0.21229 0.21890 Eigenvalues --- 0.22526 0.23451 0.28518 0.28727 0.30223 Eigenvalues --- 0.36750 0.37075 0.37136 0.37208 0.37221 Eigenvalues --- 0.37229 0.37231 0.37240 0.37280 0.37381 Eigenvalues --- 0.71195 0.73134 RFO step: Lambda=-1.84036578D-04 EMin= 5.05486190D-04 Quartic linear search produced a step of -0.14555. Iteration 1 RMS(Cart)= 0.02458262 RMS(Int)= 0.00023982 Iteration 2 RMS(Cart)= 0.00033448 RMS(Int)= 0.00008455 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00006 -0.00002 0.00021 0.00019 2.03074 R2 2.02866 -0.00014 -0.00006 -0.00019 -0.00025 2.02841 R3 2.48758 -0.00048 0.00077 -0.00079 -0.00002 2.48756 R4 2.03561 -0.00012 -0.00006 -0.00013 -0.00019 2.03542 R5 2.85201 0.00036 0.00022 0.00121 0.00142 2.85343 R6 2.04838 0.00003 0.00015 -0.00011 0.00004 2.04841 R7 2.05326 -0.00025 -0.00006 -0.00048 -0.00054 2.05272 R8 2.91660 -0.00064 -0.00081 -0.00031 -0.00112 2.91548 R9 2.05648 -0.00009 0.00001 -0.00032 -0.00031 2.05617 R10 2.05374 -0.00019 0.00000 -0.00036 -0.00036 2.05337 R11 2.86476 -0.00235 -0.00144 -0.00377 -0.00521 2.85956 R12 2.03449 0.00008 0.00013 0.00018 0.00031 2.03480 R13 2.49503 -0.00539 0.00074 -0.00690 -0.00616 2.48887 R14 2.02559 0.00059 0.00029 0.00093 0.00122 2.02681 R15 2.02894 -0.00015 -0.00011 -0.00011 -0.00022 2.02872 A1 2.03132 -0.00011 -0.00063 -0.00005 -0.00071 2.03061 A2 2.12544 0.00009 0.00081 -0.00024 0.00055 2.12599 A3 2.12629 0.00003 -0.00016 0.00047 0.00029 2.12658 A4 2.08951 -0.00007 -0.00011 -0.00089 -0.00065 2.08887 A5 2.17892 -0.00031 -0.00033 -0.00050 -0.00048 2.17844 A6 2.01449 0.00039 -0.00027 0.00123 0.00131 2.01580 A7 1.91582 0.00051 -0.00026 0.00235 0.00208 1.91790 A8 1.90358 0.00085 -0.00051 0.00659 0.00606 1.90964 A9 1.94185 -0.00127 0.00080 -0.00605 -0.00525 1.93659 A10 1.88240 -0.00018 -0.00022 0.00064 0.00041 1.88281 A11 1.91257 0.00031 -0.00038 0.00057 0.00018 1.91276 A12 1.90660 -0.00020 0.00055 -0.00388 -0.00333 1.90327 A13 1.90298 0.00052 0.00092 0.00018 0.00109 1.90407 A14 1.89548 0.00073 0.00079 0.00009 0.00088 1.89636 A15 2.01754 -0.00243 -0.00107 -0.00692 -0.00800 2.00954 A16 1.85412 -0.00016 0.00016 0.00284 0.00300 1.85712 A17 1.88918 0.00094 0.00070 0.00194 0.00263 1.89181 A18 1.89779 0.00056 -0.00141 0.00268 0.00126 1.89905 A19 1.99453 0.00042 -0.00109 0.00155 0.00062 1.99515 A20 2.21666 -0.00131 0.00008 -0.00342 -0.00318 2.21348 A21 2.07183 0.00089 0.00063 0.00194 0.00273 2.07456 A22 2.14728 -0.00078 -0.00065 -0.00281 -0.00356 2.14372 A23 2.11075 0.00060 0.00135 0.00263 0.00388 2.11462 A24 2.02476 0.00021 -0.00067 0.00086 0.00008 2.02484 D1 -3.12643 -0.00039 -0.02046 0.00917 -0.01128 -3.13772 D2 -0.01043 -0.00009 -0.00028 0.00082 0.00053 -0.00990 D3 0.03301 -0.00109 -0.02399 -0.00353 -0.02751 0.00550 D4 -3.13417 -0.00080 -0.00381 -0.01188 -0.01570 3.13332 D5 0.10657 -0.00035 -0.03075 0.04699 0.01623 0.12280 D6 2.16543 0.00023 -0.03146 0.05301 0.02156 2.18699 D7 -2.01341 -0.00025 -0.03062 0.04868 0.01805 -1.99535 D8 -3.05962 -0.00007 -0.01135 0.03893 0.02758 -3.03205 D9 -1.00076 0.00051 -0.01206 0.04495 0.03290 -0.96786 D10 1.10358 0.00003 -0.01122 0.04062 0.02940 1.13298 D11 -1.00157 -0.00015 0.00587 0.02115 0.02702 -0.97454 D12 1.01165 0.00033 0.00699 0.02466 0.03165 1.04329 D13 -3.13383 -0.00007 0.00500 0.02338 0.02838 -3.10545 D14 -3.12344 -0.00018 0.00593 0.02179 0.02772 -3.09571 D15 -1.11022 0.00031 0.00705 0.02530 0.03235 -1.07788 D16 1.02749 -0.00009 0.00506 0.02402 0.02908 1.05656 D17 1.10100 -0.00002 0.00610 0.02297 0.02908 1.13008 D18 3.11421 0.00046 0.00722 0.02648 0.03370 -3.13527 D19 -1.03126 0.00006 0.00523 0.02520 0.03043 -1.00083 D20 -3.10204 -0.00028 0.00036 -0.01219 -0.01183 -3.11387 D21 0.01898 0.00016 0.01518 -0.00849 0.00671 0.02569 D22 1.04155 0.00000 -0.00063 -0.00909 -0.00973 1.03182 D23 -2.12062 0.00044 0.01419 -0.00540 0.00881 -2.11181 D24 -0.96556 -0.00060 -0.00044 -0.01486 -0.01532 -0.98088 D25 2.15546 -0.00016 0.01438 -0.01116 0.00322 2.15868 D26 0.03214 -0.00119 -0.01422 -0.02104 -0.03524 -0.00310 D27 -3.14080 0.00029 -0.00684 0.00578 -0.00104 3.14135 D28 -3.13084 -0.00074 0.00125 -0.01720 -0.01597 3.13638 D29 -0.02059 0.00074 0.00863 0.00961 0.01822 -0.00237 Item Value Threshold Converged? Maximum Force 0.005387 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.068824 0.001800 NO RMS Displacement 0.024628 0.001200 NO Predicted change in Energy=-1.324530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.180466 4.966469 -5.025039 2 1 0 -5.428743 5.595348 -4.584318 3 1 0 -6.543317 5.262982 -5.990742 4 6 0 -6.632606 3.892337 -4.412987 5 1 0 -7.384135 3.284331 -4.888035 6 6 0 -6.163655 3.408387 -3.061732 7 1 0 -5.495787 4.138913 -2.619822 8 1 0 -7.018971 3.296228 -2.401586 9 6 0 -5.439352 2.051527 -3.182386 10 1 0 -6.100311 1.337249 -3.669060 11 1 0 -4.581747 2.172508 -3.838568 12 6 0 -4.971502 1.453948 -1.873253 13 1 0 -4.444272 0.520641 -1.975248 14 6 0 -5.144784 1.957939 -0.668846 15 1 0 -5.655751 2.884659 -0.494363 16 1 0 -4.772742 1.453966 0.202996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074621 0.000000 3 H 1.073389 1.825040 0.000000 4 C 1.316358 2.092579 2.091877 0.000000 5 H 2.072963 3.042466 2.416195 1.077096 0.000000 6 C 2.506487 2.764265 3.487516 1.509972 2.200078 7 H 2.634142 2.446414 3.704585 2.137428 3.072613 8 H 3.221072 3.546703 4.120244 2.133157 2.513148 9 C 3.527252 3.811063 4.406705 2.515317 2.865523 10 H 3.875092 4.406825 4.582340 2.713898 2.631583 11 H 3.430719 3.604079 4.246250 2.737480 3.192320 12 C 4.871669 4.970929 5.825209 3.892976 4.273173 13 H 5.664007 5.790430 6.558961 4.701033 4.976454 14 C 5.394470 5.351850 6.418861 4.469240 4.957374 15 H 5.013610 4.911935 6.054286 4.162365 4.738291 16 H 6.453815 6.363943 7.483712 5.541846 6.007346 6 7 8 9 10 6 C 0.000000 7 H 1.083973 0.000000 8 H 1.086250 1.754376 0.000000 9 C 1.542803 2.162601 2.157343 0.000000 10 H 2.159276 3.052158 2.507593 1.088076 0.000000 11 H 2.152511 2.487480 3.044294 1.086599 1.741387 12 C 2.579446 2.835714 2.804508 1.513213 2.124324 13 H 3.532110 3.822702 3.809819 2.188830 2.505656 14 C 2.977885 2.947228 2.882010 2.532471 3.209294 15 H 2.669015 2.473119 2.380180 2.822482 3.559608 16 H 4.051278 3.962328 3.901708 3.501752 4.094983 11 12 13 14 15 11 H 0.000000 12 C 2.128544 0.000000 13 H 2.493897 1.076771 0.000000 14 C 3.226482 1.317053 2.064759 0.000000 15 H 3.583902 2.101540 3.041263 1.072540 0.000000 16 H 4.109383 2.085741 2.392434 1.073552 1.820137 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 2.817577 0.243741 0.395894 2 1 0 2.664840 0.903962 1.229915 3 1 0 3.817060 -0.120992 0.253888 4 6 0 1.832938 -0.097383 -0.408419 5 1 0 2.023886 -0.764556 -1.232163 6 6 0 0.403099 0.366522 -0.265696 7 1 0 0.334269 1.114021 0.516292 8 1 0 0.077869 0.825273 -1.195058 9 6 0 -0.530370 -0.816307 0.065652 10 1 0 -0.420204 -1.581902 -0.699619 11 1 0 -0.203362 -1.266186 0.999125 12 6 0 -1.997560 -0.464473 0.181319 13 1 0 -2.633448 -1.294251 0.439292 14 6 0 -2.541286 0.721777 0.002982 15 1 0 -1.967886 1.592016 -0.250469 16 1 0 -3.599408 0.869351 0.108407 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6054846 1.5393668 1.4508073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3372136650 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.012418 -0.000438 -0.000087 Ang= -1.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690957641 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000514 -0.000440578 0.000242582 2 1 -0.000162308 0.000127474 0.000075789 3 1 0.000134510 -0.000090864 -0.000046981 4 6 -0.000118391 0.000177510 -0.000153280 5 1 0.000016506 0.000122520 0.000053584 6 6 -0.000201297 0.000463226 0.000126186 7 1 -0.000002070 -0.000079257 0.000031110 8 1 0.000133250 0.000015877 -0.000276452 9 6 0.000090901 -0.000551453 -0.000109583 10 1 0.000086587 0.000133667 0.000009453 11 1 -0.000083219 0.000086497 0.000061376 12 6 0.000045050 0.000439570 0.000708685 13 1 -0.000182204 -0.000144721 0.000015112 14 6 0.000418444 -0.000334138 -0.000708182 15 1 -0.000117275 -0.000007691 0.000030160 16 1 -0.000058999 0.000082361 -0.000059560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708685 RMS 0.000238327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805648 RMS 0.000149883 Search for a local minimum. Step number 21 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 19 18 20 21 DE= -1.29D-04 DEPred=-1.32D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 6.0000D-01 3.7605D-01 Trust test= 9.77D-01 RLast= 1.25D-01 DXMaxT set to 3.76D-01 ITU= 1 1 -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00059 0.00190 0.00260 0.02178 0.02228 Eigenvalues --- 0.02962 0.03117 0.03870 0.04203 0.04995 Eigenvalues --- 0.05184 0.05322 0.05432 0.09044 0.09674 Eigenvalues --- 0.12644 0.13136 0.15209 0.15971 0.16024 Eigenvalues --- 0.16149 0.16407 0.16772 0.21249 0.21841 Eigenvalues --- 0.22416 0.23319 0.28369 0.28795 0.30683 Eigenvalues --- 0.36770 0.36950 0.37128 0.37201 0.37219 Eigenvalues --- 0.37228 0.37233 0.37245 0.37279 0.37342 Eigenvalues --- 0.67033 0.72683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-5.16335516D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98213 0.01787 Iteration 1 RMS(Cart)= 0.07944819 RMS(Int)= 0.00281170 Iteration 2 RMS(Cart)= 0.00372367 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 -0.00001 0.00000 0.00006 0.00005 2.03079 R2 2.02841 -0.00003 0.00000 -0.00023 -0.00022 2.02819 R3 2.48756 -0.00047 0.00000 -0.00047 -0.00047 2.48709 R4 2.03542 -0.00010 0.00000 -0.00048 -0.00048 2.03494 R5 2.85343 -0.00015 -0.00003 0.00089 0.00087 2.85430 R6 2.04841 -0.00004 0.00000 -0.00091 -0.00091 2.04751 R7 2.05272 -0.00027 0.00001 -0.00094 -0.00093 2.05179 R8 2.91548 0.00036 0.00002 0.00180 0.00182 2.91729 R9 2.05617 -0.00014 0.00001 -0.00113 -0.00112 2.05504 R10 2.05337 -0.00009 0.00001 -0.00044 -0.00043 2.05294 R11 2.85956 0.00001 0.00009 0.00003 0.00012 2.85968 R12 2.03480 0.00003 -0.00001 -0.00003 -0.00004 2.03476 R13 2.48887 -0.00081 0.00011 -0.00250 -0.00239 2.48648 R14 2.02681 0.00005 -0.00002 0.00033 0.00031 2.02712 R15 2.02872 -0.00011 0.00000 -0.00021 -0.00020 2.02852 A1 2.03061 -0.00002 0.00001 0.00047 0.00048 2.03109 A2 2.12599 0.00002 -0.00001 -0.00076 -0.00077 2.12522 A3 2.12658 0.00000 -0.00001 0.00030 0.00030 2.12688 A4 2.08887 0.00007 0.00001 -0.00015 -0.00014 2.08873 A5 2.17844 -0.00021 0.00001 -0.00147 -0.00146 2.17698 A6 2.01580 0.00014 -0.00002 0.00160 0.00157 2.01737 A7 1.91790 0.00008 -0.00004 0.00124 0.00120 1.91910 A8 1.90964 0.00001 -0.00011 0.00376 0.00364 1.91329 A9 1.93659 -0.00018 0.00009 -0.00365 -0.00356 1.93304 A10 1.88281 0.00000 -0.00001 -0.00008 -0.00009 1.88272 A11 1.91276 0.00002 0.00000 0.00184 0.00184 1.91460 A12 1.90327 0.00007 0.00006 -0.00304 -0.00298 1.90029 A13 1.90407 -0.00011 -0.00002 -0.00192 -0.00194 1.90213 A14 1.89636 -0.00003 -0.00002 0.00034 0.00032 1.89668 A15 2.00954 0.00009 0.00014 -0.00319 -0.00305 2.00650 A16 1.85712 0.00003 -0.00005 0.00169 0.00163 1.85875 A17 1.89181 0.00008 -0.00005 0.00209 0.00204 1.89385 A18 1.89905 -0.00006 -0.00002 0.00137 0.00135 1.90040 A19 1.99515 0.00000 -0.00001 0.00110 0.00109 1.99623 A20 2.21348 0.00000 0.00006 -0.00203 -0.00198 2.21150 A21 2.07456 0.00000 -0.00005 0.00094 0.00089 2.07545 A22 2.14372 -0.00001 0.00006 -0.00071 -0.00064 2.14307 A23 2.11462 0.00006 -0.00007 0.00055 0.00048 2.11510 A24 2.02484 -0.00004 0.00000 0.00017 0.00017 2.02501 D1 -3.13772 -0.00016 0.00020 -0.00384 -0.00364 -3.14136 D2 -0.00990 -0.00022 -0.00001 -0.00599 -0.00600 -0.01589 D3 0.00550 -0.00011 0.00049 -0.00861 -0.00812 -0.00262 D4 3.13332 -0.00017 0.00028 -0.01075 -0.01047 3.12285 D5 0.12280 -0.00002 -0.00029 -0.06715 -0.06744 0.05536 D6 2.18699 0.00004 -0.00039 -0.06425 -0.06463 2.12236 D7 -1.99535 0.00001 -0.00032 -0.06790 -0.06822 -2.06357 D8 -3.03205 -0.00008 -0.00049 -0.06923 -0.06972 -3.10177 D9 -0.96786 -0.00002 -0.00059 -0.06633 -0.06691 -1.03477 D10 1.13298 -0.00004 -0.00053 -0.06997 -0.07050 1.06248 D11 -0.97454 0.00002 -0.00048 -0.03345 -0.03393 -1.00848 D12 1.04329 -0.00003 -0.00057 -0.03230 -0.03287 1.01043 D13 -3.10545 -0.00007 -0.00051 -0.03247 -0.03298 -3.13843 D14 -3.09571 0.00002 -0.00050 -0.03385 -0.03435 -3.13006 D15 -1.07788 -0.00003 -0.00058 -0.03270 -0.03328 -1.11116 D16 1.05656 -0.00007 -0.00052 -0.03287 -0.03339 1.02317 D17 1.13008 -0.00004 -0.00052 -0.03305 -0.03357 1.09651 D18 -3.13527 -0.00009 -0.00060 -0.03190 -0.03250 3.11542 D19 -1.00083 -0.00013 -0.00054 -0.03207 -0.03261 -1.03344 D20 -3.11387 -0.00010 0.00021 -0.11005 -0.10984 3.05947 D21 0.02569 -0.00007 -0.00012 -0.10511 -0.10523 -0.07954 D22 1.03182 -0.00008 0.00017 -0.10695 -0.10677 0.92505 D23 -2.11181 -0.00005 -0.00016 -0.10200 -0.10216 -2.21397 D24 -0.98088 -0.00012 0.00027 -0.11079 -0.11051 -1.09139 D25 2.15868 -0.00009 -0.00006 -0.10584 -0.10590 2.05278 D26 -0.00310 0.00008 0.00063 -0.00217 -0.00155 -0.00464 D27 3.14135 -0.00002 0.00002 -0.00335 -0.00333 3.13802 D28 3.13638 0.00011 0.00029 0.00297 0.00326 3.13963 D29 -0.00237 0.00001 -0.00033 0.00180 0.00148 -0.00089 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.275930 0.001800 NO RMS Displacement 0.079159 0.001200 NO Predicted change in Energy=-4.281020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.189252 4.995715 -4.989741 2 1 0 -5.510689 5.657587 -4.483433 3 1 0 -6.504433 5.295352 -5.970959 4 6 0 -6.607944 3.877121 -4.436940 5 1 0 -7.287930 3.238521 -4.974898 6 6 0 -6.189125 3.382002 -3.072811 7 1 0 -5.540675 4.109019 -2.598558 8 1 0 -7.066125 3.257984 -2.444826 9 6 0 -5.458236 2.026720 -3.183382 10 1 0 -6.114460 1.309648 -3.671024 11 1 0 -4.596561 2.148304 -3.833714 12 6 0 -4.998988 1.439456 -1.866484 13 1 0 -4.562019 0.458546 -1.945636 14 6 0 -5.087665 2.002608 -0.680612 15 1 0 -5.509735 2.977293 -0.530475 16 1 0 -4.734305 1.501557 0.200505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074649 0.000000 3 H 1.073270 1.825233 0.000000 4 C 1.316109 2.091934 2.091723 0.000000 5 H 2.072449 3.041711 2.415897 1.076843 0.000000 6 C 2.505732 2.761959 3.487060 1.510431 2.201339 7 H 2.631471 2.439613 3.702607 2.138338 3.075331 8 H 3.203936 3.511893 4.110958 2.135833 2.539851 9 C 3.551373 3.856952 4.421432 2.513408 2.832979 10 H 3.915572 4.464204 4.618183 2.724348 2.607235 11 H 3.461331 3.684132 4.255784 2.719991 3.119990 12 C 4.880414 4.990279 5.829323 3.890784 4.258888 13 H 5.700909 5.862628 6.585657 4.698836 4.933080 14 C 5.361043 5.291433 6.390396 4.464868 4.980917 15 H 4.941743 4.775966 5.996806 4.156468 4.794070 16 H 6.423758 6.309883 7.457425 5.537122 6.026843 6 7 8 9 10 6 C 0.000000 7 H 1.083493 0.000000 8 H 1.085759 1.753537 0.000000 9 C 1.543766 2.164437 2.155639 0.000000 10 H 2.158260 3.052195 2.491032 1.087482 0.000000 11 H 2.153426 2.502272 3.042884 1.086370 1.741789 12 C 2.577816 2.820625 2.813286 1.513277 2.125440 13 H 3.530523 3.835366 3.789009 2.189609 2.472126 14 C 2.972971 2.884563 2.933040 2.530170 3.236829 15 H 2.662486 2.357696 2.483118 2.818537 3.606907 16 H 4.045636 3.909456 3.939568 3.500080 4.114656 11 12 13 14 15 11 H 0.000000 12 C 2.129415 0.000000 13 H 2.534031 1.076750 0.000000 14 C 3.194443 1.315787 2.064150 0.000000 15 H 3.525974 2.100172 3.040548 1.072704 0.000000 16 H 4.088053 2.084791 2.392378 1.073444 1.820280 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 2.811140 0.314378 0.375028 2 1 0 2.649675 1.116057 1.072245 3 1 0 3.809920 -0.074407 0.318520 4 6 0 1.835674 -0.165955 -0.366517 5 1 0 2.035212 -0.970163 -1.054284 6 6 0 0.404649 0.315390 -0.323179 7 1 0 0.315065 1.147534 0.364911 8 1 0 0.107069 0.663522 -1.307620 9 6 0 -0.542675 -0.823451 0.111367 10 1 0 -0.434927 -1.656273 -0.579584 11 1 0 -0.225721 -1.187152 1.084743 12 6 0 -2.006046 -0.444691 0.182745 13 1 0 -2.666716 -1.264328 0.408800 14 6 0 -2.518527 0.752811 -0.003397 15 1 0 -1.918495 1.612727 -0.229672 16 1 0 -3.576367 0.921596 0.065659 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3930211 1.5490526 1.4503075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3900515441 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999158 0.040975 0.000811 0.001675 Ang= 4.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690858152 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409616 -0.000335390 -0.000046924 2 1 0.000026051 0.000003829 -0.000169626 3 1 -0.000292018 0.000231123 0.000095791 4 6 0.000276029 0.000495810 0.000452958 5 1 -0.000166633 -0.000078161 0.000129518 6 6 -0.000160871 -0.000414715 -0.000771910 7 1 0.000000771 0.000446131 -0.000499861 8 1 -0.000164236 -0.000086438 0.000183336 9 6 0.000088950 0.000398988 0.000531430 10 1 0.000055307 -0.000002732 0.000072904 11 1 0.000287969 -0.000104848 -0.000139029 12 6 -0.000625433 -0.000836544 -0.000843603 13 1 0.000300133 0.000092827 -0.000013411 14 6 0.000006525 0.000269680 0.000840510 15 1 -0.000226008 -0.000248386 0.000183682 16 1 0.000183849 0.000168825 -0.000005764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843603 RMS 0.000347882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001645 RMS 0.000291270 Search for a local minimum. Step number 22 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 19 18 20 21 22 DE= 9.95D-05 DEPred=-4.28D-05 R=-2.32D+00 Trust test=-2.32D+00 RLast= 3.26D-01 DXMaxT set to 1.88D-01 ITU= -1 1 1 -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00118 0.00199 0.00381 0.02135 0.02209 Eigenvalues --- 0.03052 0.03096 0.03905 0.04246 0.04716 Eigenvalues --- 0.05056 0.05325 0.05406 0.09001 0.09637 Eigenvalues --- 0.12537 0.13174 0.15202 0.15966 0.16022 Eigenvalues --- 0.16133 0.16425 0.16664 0.21241 0.21846 Eigenvalues --- 0.22262 0.23318 0.28120 0.28761 0.30246 Eigenvalues --- 0.36748 0.36797 0.37134 0.37198 0.37226 Eigenvalues --- 0.37233 0.37239 0.37259 0.37265 0.37346 Eigenvalues --- 0.61220 0.72635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.26564950D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23267 0.78338 -0.01605 Iteration 1 RMS(Cart)= 0.06440358 RMS(Int)= 0.00194995 Iteration 2 RMS(Cart)= 0.00266479 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 -0.00006 -0.00004 -0.00004 -0.00007 2.03072 R2 2.02819 0.00006 0.00017 -0.00002 0.00015 2.02833 R3 2.48709 0.00001 0.00036 -0.00062 -0.00026 2.48683 R4 2.03494 0.00009 0.00036 -0.00020 0.00017 2.03511 R5 2.85430 -0.00038 -0.00064 -0.00070 -0.00134 2.85296 R6 2.04751 0.00008 0.00070 -0.00005 0.00065 2.04815 R7 2.05179 0.00025 0.00070 -0.00047 0.00024 2.05202 R8 2.91729 0.00022 -0.00141 0.00134 -0.00007 2.91722 R9 2.05504 -0.00006 0.00086 -0.00036 0.00050 2.05554 R10 2.05294 0.00030 0.00033 -0.00006 0.00027 2.05321 R11 2.85968 0.00025 -0.00018 -0.00009 -0.00027 2.85941 R12 2.03476 0.00004 0.00003 0.00018 0.00021 2.03498 R13 2.48648 0.00100 0.00174 -0.00129 0.00045 2.48692 R14 2.02712 -0.00011 -0.00022 0.00014 -0.00008 2.02704 R15 2.02852 -0.00002 0.00015 -0.00025 -0.00010 2.02842 A1 2.03109 -0.00012 -0.00038 -0.00035 -0.00073 2.03036 A2 2.12522 0.00016 0.00060 0.00032 0.00092 2.12613 A3 2.12688 -0.00004 -0.00022 0.00003 -0.00019 2.12669 A4 2.08873 0.00000 0.00009 0.00022 0.00031 2.08904 A5 2.17698 0.00030 0.00112 -0.00042 0.00069 2.17767 A6 2.01737 -0.00030 -0.00119 0.00017 -0.00101 2.01636 A7 1.91910 -0.00055 -0.00089 -0.00059 -0.00148 1.91763 A8 1.91329 -0.00023 -0.00270 0.00022 -0.00247 1.91081 A9 1.93304 0.00073 0.00265 -0.00064 0.00201 1.93505 A10 1.88272 0.00017 0.00007 0.00092 0.00099 1.88371 A11 1.91460 0.00001 -0.00141 0.00004 -0.00138 1.91323 A12 1.90029 -0.00014 0.00223 0.00009 0.00233 1.90262 A13 1.90213 -0.00002 0.00150 -0.00020 0.00130 1.90343 A14 1.89668 -0.00034 -0.00023 -0.00096 -0.00119 1.89549 A15 2.00650 0.00091 0.00221 0.00117 0.00338 2.00987 A16 1.85875 0.00010 -0.00120 -0.00004 -0.00124 1.85751 A17 1.89385 -0.00052 -0.00152 0.00058 -0.00094 1.89291 A18 1.90040 -0.00018 -0.00101 -0.00064 -0.00165 1.89875 A19 1.99623 -0.00022 -0.00083 -0.00040 -0.00122 1.99501 A20 2.21150 0.00051 0.00147 0.00050 0.00197 2.21347 A21 2.07545 -0.00029 -0.00064 -0.00010 -0.00074 2.07471 A22 2.14307 0.00016 0.00044 0.00005 0.00049 2.14356 A23 2.11510 0.00000 -0.00031 0.00050 0.00019 2.11530 A24 2.02501 -0.00016 -0.00013 -0.00055 -0.00068 2.02433 D1 -3.14136 0.00003 0.00261 -0.00520 -0.00259 3.13924 D2 -0.01589 0.00012 0.00461 -0.00808 -0.00347 -0.01936 D3 -0.00262 0.00028 0.00579 -0.00277 0.00302 0.00040 D4 3.12285 0.00037 0.00778 -0.00565 0.00214 3.12498 D5 0.05536 0.00023 0.05201 0.02262 0.07463 0.12999 D6 2.12236 -0.00003 0.04994 0.02353 0.07346 2.19582 D7 -2.06357 0.00011 0.05264 0.02338 0.07602 -1.98755 D8 -3.10177 0.00032 0.05394 0.01985 0.07379 -3.02798 D9 -1.03477 0.00006 0.05187 0.02075 0.07262 -0.96214 D10 1.06248 0.00020 0.05457 0.02061 0.07519 1.13767 D11 -1.00848 0.00006 0.02647 -0.00134 0.02513 -0.98335 D12 1.01043 -0.00002 0.02573 -0.00201 0.02371 1.03414 D13 -3.13843 0.00013 0.02576 -0.00276 0.02300 -3.11543 D14 -3.13006 0.00027 0.02680 -0.00022 0.02659 -3.10348 D15 -1.11116 0.00019 0.02606 -0.00089 0.02517 -1.08599 D16 1.02317 0.00034 0.02609 -0.00164 0.02445 1.04762 D17 1.09651 0.00015 0.02622 -0.00140 0.02482 1.12133 D18 3.11542 0.00006 0.02548 -0.00207 0.02340 3.13882 D19 -1.03344 0.00021 0.02551 -0.00282 0.02269 -1.01075 D20 3.05947 0.00036 0.08410 -0.00421 0.07988 3.13936 D21 -0.07954 0.00021 0.08085 -0.00646 0.07440 -0.00515 D22 0.92505 0.00015 0.08177 -0.00520 0.07657 1.00162 D23 -2.21397 0.00001 0.07853 -0.00745 0.07108 -2.14288 D24 -1.09139 0.00041 0.08456 -0.00513 0.07942 -1.01197 D25 2.05278 0.00027 0.08131 -0.00738 0.07393 2.12671 D26 -0.00464 0.00036 0.00062 0.00485 0.00547 0.00083 D27 3.13802 0.00028 0.00254 0.00326 0.00580 -3.13937 D28 3.13963 0.00021 -0.00276 0.00252 -0.00024 3.13939 D29 -0.00089 0.00013 -0.00084 0.00093 0.00009 -0.00080 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.212840 0.001800 NO RMS Displacement 0.064816 0.001200 NO Predicted change in Energy=-1.129540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.174173 4.966191 -5.018734 2 1 0 -5.432844 5.597586 -4.564248 3 1 0 -6.520964 5.262451 -5.990352 4 6 0 -6.633587 3.890584 -4.415581 5 1 0 -7.378285 3.283318 -4.901827 6 6 0 -6.178735 3.402292 -3.061351 7 1 0 -5.520869 4.134431 -2.607607 8 1 0 -7.040648 3.279696 -2.412335 9 6 0 -5.444113 2.049989 -3.182595 10 1 0 -6.098355 1.333157 -3.673831 11 1 0 -4.585114 2.179457 -3.835180 12 6 0 -4.976059 1.452596 -1.873542 13 1 0 -4.467470 0.508710 -1.973794 14 6 0 -5.128166 1.968014 -0.672240 15 1 0 -5.622365 2.904280 -0.499666 16 1 0 -4.756395 1.464682 0.199893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073348 1.824854 0.000000 4 C 1.315973 2.092306 2.091557 0.000000 5 H 2.072587 3.042128 2.415959 1.076932 0.000000 6 C 2.505424 2.763037 3.486597 1.509721 2.200097 7 H 2.632900 2.444794 3.703455 2.136907 3.072106 8 H 3.223098 3.548011 4.123542 2.133513 2.512287 9 C 3.522588 3.807170 4.400343 2.514536 2.866685 10 H 3.874719 4.406939 4.580854 2.716082 2.636157 11 H 3.419327 3.596359 4.230501 2.731495 3.187170 12 C 4.865497 4.962812 5.818063 3.892705 4.277002 13 H 5.661593 5.791292 6.553444 4.700155 4.974402 14 C 5.382862 5.330511 6.409018 4.469358 4.968145 15 H 4.997794 4.879616 6.042854 4.162902 4.754571 16 H 6.442416 6.343148 7.473680 5.541791 6.017416 6 7 8 9 10 6 C 0.000000 7 H 1.083835 0.000000 8 H 1.085884 1.754546 0.000000 9 C 1.543727 2.163655 2.157407 0.000000 10 H 2.159378 3.052452 2.503658 1.087747 0.000000 11 H 2.152619 2.490883 3.043791 1.086512 1.741309 12 C 2.580434 2.833357 2.809114 1.513134 2.124819 13 H 3.533274 3.828475 3.806826 2.188738 2.495922 14 C 2.978036 2.931420 2.899314 2.531486 3.217741 15 H 2.668294 2.442742 2.410553 2.821293 3.573558 16 H 4.051308 3.948929 3.916097 3.500967 4.101694 11 12 13 14 15 11 H 0.000000 12 C 2.128190 0.000000 13 H 2.503995 1.076862 0.000000 14 C 3.216178 1.316023 2.064008 0.000000 15 H 3.567480 2.100627 3.040656 1.072664 0.000000 16 H 4.101470 2.085073 2.392127 1.073394 1.819816 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 2.810378 0.254296 0.400929 2 1 0 2.650494 0.940665 1.212175 3 1 0 3.809950 -0.118449 0.282643 4 6 0 1.834665 -0.106816 -0.404906 5 1 0 2.033795 -0.795437 -1.208604 6 6 0 0.403580 0.359425 -0.287128 7 1 0 0.328440 1.130208 0.471124 8 1 0 0.083332 0.787827 -1.232145 9 6 0 -0.529766 -0.815901 0.074212 10 1 0 -0.418395 -1.600076 -0.671349 11 1 0 -0.201883 -1.241153 1.018755 12 6 0 -1.997067 -0.462392 0.182072 13 1 0 -2.635734 -1.292475 0.432470 14 6 0 -2.537359 0.724681 0.006407 15 1 0 -1.961181 1.594613 -0.242283 16 1 0 -3.595407 0.874510 0.107699 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5345884 1.5426172 1.4536100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3920462016 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 -0.033502 -0.000491 -0.001731 Ang= -3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4722770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690968926 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018337 0.000085777 0.000002802 2 1 0.000079388 -0.000049199 -0.000046004 3 1 -0.000075593 0.000071830 0.000031824 4 6 -0.000078103 -0.000151470 -0.000026936 5 1 0.000094346 -0.000068788 -0.000069719 6 6 -0.000084180 0.000114749 0.000119488 7 1 0.000037822 -0.000021022 0.000000928 8 1 0.000037559 0.000008684 0.000040924 9 6 -0.000043435 -0.000056991 -0.000034653 10 1 0.000009768 0.000027694 -0.000009689 11 1 0.000018762 0.000017194 -0.000027579 12 6 0.000114164 -0.000215806 -0.000476263 13 1 -0.000040116 -0.000007444 -0.000021971 14 6 -0.000032832 0.000282013 0.000479174 15 1 -0.000036399 -0.000023225 0.000012784 16 1 -0.000019489 -0.000013997 0.000024890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479174 RMS 0.000123235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577919 RMS 0.000079106 Search for a local minimum. Step number 23 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 19 18 20 21 22 23 DE= -1.11D-04 DEPred=-1.13D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 3.1622D-01 8.1174D-01 Trust test= 9.81D-01 RLast= 2.71D-01 DXMaxT set to 3.16D-01 ITU= 1 -1 1 1 -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00175 0.00201 0.00369 0.02140 0.02264 Eigenvalues --- 0.02935 0.03370 0.03887 0.04240 0.05005 Eigenvalues --- 0.05197 0.05325 0.05440 0.09104 0.09671 Eigenvalues --- 0.12582 0.13192 0.15195 0.15969 0.16030 Eigenvalues --- 0.16159 0.16452 0.16689 0.21378 0.21711 Eigenvalues --- 0.22177 0.23972 0.28151 0.28817 0.31084 Eigenvalues --- 0.36728 0.36838 0.37130 0.37188 0.37225 Eigenvalues --- 0.37231 0.37237 0.37267 0.37281 0.37366 Eigenvalues --- 0.69471 0.72712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-8.05356395D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57020 0.09724 0.31553 0.01702 Iteration 1 RMS(Cart)= 0.00567183 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00001 0.00001 0.00000 0.00001 2.03073 R2 2.02833 0.00002 0.00002 0.00001 0.00002 2.02836 R3 2.48683 0.00010 0.00027 -0.00014 0.00013 2.48696 R4 2.03511 0.00001 0.00009 -0.00008 0.00001 2.03512 R5 2.85296 0.00005 0.00026 -0.00012 0.00015 2.85311 R6 2.04815 0.00001 0.00002 -0.00002 0.00000 2.04815 R7 2.05202 -0.00001 0.00022 -0.00024 -0.00002 2.05200 R8 2.91722 -0.00002 -0.00055 0.00052 -0.00003 2.91719 R9 2.05554 -0.00002 0.00016 -0.00023 -0.00007 2.05548 R10 2.05321 0.00003 0.00003 0.00003 0.00007 2.05328 R11 2.85941 0.00000 0.00016 -0.00004 0.00012 2.85953 R12 2.03498 -0.00001 -0.00008 0.00005 -0.00003 2.03495 R13 2.48692 0.00058 0.00071 -0.00004 0.00067 2.48760 R14 2.02704 0.00000 -0.00009 0.00008 -0.00002 2.02703 R15 2.02842 0.00002 0.00011 -0.00009 0.00002 2.02844 A1 2.03036 -0.00001 0.00017 -0.00025 -0.00009 2.03028 A2 2.12613 0.00000 -0.00015 0.00019 0.00005 2.12618 A3 2.12669 0.00001 -0.00002 0.00006 0.00004 2.12672 A4 2.08904 0.00001 -0.00008 0.00011 0.00003 2.08907 A5 2.17767 -0.00005 0.00020 -0.00035 -0.00015 2.17752 A6 2.01636 0.00004 -0.00011 0.00024 0.00013 2.01649 A7 1.91763 0.00005 0.00020 -0.00009 0.00011 1.91774 A8 1.91081 0.00005 -0.00025 0.00026 0.00000 1.91082 A9 1.93505 -0.00010 0.00041 -0.00046 -0.00005 1.93499 A10 1.88371 -0.00002 -0.00040 0.00034 -0.00007 1.88364 A11 1.91323 0.00001 -0.00003 0.00007 0.00005 1.91327 A12 1.90262 0.00001 0.00005 -0.00009 -0.00005 1.90257 A13 1.90343 0.00001 0.00007 -0.00014 -0.00007 1.90336 A14 1.89549 0.00000 0.00039 -0.00037 0.00001 1.89550 A15 2.00987 -0.00006 -0.00030 0.00024 -0.00007 2.00981 A16 1.85751 -0.00001 -0.00006 0.00004 -0.00002 1.85749 A17 1.89291 0.00002 -0.00032 0.00028 -0.00004 1.89287 A18 1.89875 0.00004 0.00024 -0.00006 0.00018 1.89893 A19 1.99501 -0.00001 0.00015 -0.00019 -0.00004 1.99497 A20 2.21347 -0.00003 -0.00013 0.00012 -0.00001 2.21346 A21 2.07471 0.00004 -0.00002 0.00007 0.00005 2.07476 A22 2.14356 0.00000 0.00007 0.00001 0.00008 2.14364 A23 2.11530 0.00001 -0.00031 0.00030 -0.00001 2.11529 A24 2.02433 -0.00001 0.00024 -0.00031 -0.00007 2.02426 D1 3.13924 0.00009 0.00251 0.00082 0.00333 -3.14061 D2 -0.01936 0.00009 0.00348 0.00031 0.00378 -0.01558 D3 0.00040 0.00009 0.00187 0.00095 0.00282 0.00322 D4 3.12498 0.00009 0.00283 0.00044 0.00327 3.12825 D5 0.12999 -0.00004 -0.00993 -0.00182 -0.01174 0.11825 D6 2.19582 0.00000 -0.01045 -0.00130 -0.01175 2.18407 D7 -1.98755 -0.00002 -0.01029 -0.00155 -0.01184 -1.99939 D8 -3.02798 -0.00004 -0.00900 -0.00231 -0.01131 -3.03929 D9 -0.96214 0.00000 -0.00952 -0.00180 -0.01132 -0.97347 D10 1.13767 -0.00002 -0.00937 -0.00204 -0.01141 1.12626 D11 -0.98335 0.00001 0.00002 0.00343 0.00345 -0.97989 D12 1.03414 0.00001 0.00020 0.00320 0.00340 1.03754 D13 -3.11543 0.00002 0.00060 0.00301 0.00361 -3.11183 D14 -3.10348 0.00001 -0.00048 0.00379 0.00332 -3.10016 D15 -1.08599 0.00000 -0.00030 0.00356 0.00326 -1.08273 D16 1.04762 0.00001 0.00010 0.00337 0.00347 1.05109 D17 1.12133 0.00002 0.00000 0.00340 0.00340 1.12473 D18 3.13882 0.00001 0.00017 0.00317 0.00334 -3.14102 D19 -1.01075 0.00002 0.00058 0.00297 0.00355 -1.00721 D20 3.13936 -0.00001 0.00240 -0.00272 -0.00033 3.13903 D21 -0.00515 0.00002 0.00290 -0.00184 0.00107 -0.00408 D22 1.00162 0.00000 0.00276 -0.00292 -0.00016 1.00146 D23 -2.14288 0.00003 0.00327 -0.00203 0.00124 -2.14164 D24 -1.01197 -0.00002 0.00288 -0.00309 -0.00021 -1.01218 D25 2.12671 0.00001 0.00339 -0.00220 0.00118 2.12790 D26 0.00083 0.00002 -0.00124 0.00107 -0.00017 0.00066 D27 -3.13937 -0.00004 -0.00137 0.00071 -0.00066 -3.14002 D28 3.13939 0.00005 -0.00071 0.00199 0.00128 3.14068 D29 -0.00080 -0.00001 -0.00084 0.00164 0.00079 -0.00001 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.015300 0.001800 NO RMS Displacement 0.005674 0.001200 NO Predicted change in Energy=-2.021554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.178964 4.969285 -5.018373 2 1 0 -5.440719 5.604140 -4.563676 3 1 0 -6.528918 5.265566 -5.988863 4 6 0 -6.630733 3.889352 -4.417027 5 1 0 -7.370288 3.277006 -4.904765 6 6 0 -6.173698 3.403257 -3.062656 7 1 0 -5.512773 4.134745 -2.612323 8 1 0 -7.034265 3.284545 -2.411158 9 6 0 -5.443044 2.048694 -3.182411 10 1 0 -6.099226 1.333459 -3.673309 11 1 0 -4.583377 2.175028 -3.834788 12 6 0 -4.977539 1.450996 -1.872513 13 1 0 -4.471987 0.505382 -1.971666 14 6 0 -5.129873 1.967496 -0.671315 15 1 0 -5.622185 2.904917 -0.499674 16 1 0 -4.760553 1.463566 0.201528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074615 0.000000 3 H 1.073360 1.824820 0.000000 4 C 1.316042 2.092400 2.091650 0.000000 5 H 2.072671 3.042224 2.416101 1.076939 0.000000 6 C 2.505454 2.763007 3.486698 1.509798 2.200257 7 H 2.632365 2.443786 3.703016 2.137056 3.072681 8 H 3.219854 3.543056 4.120655 2.133575 2.516157 9 C 3.527349 3.814328 4.404948 2.514539 2.861735 10 H 3.877471 4.411927 4.583437 2.714443 2.628585 11 H 3.428505 3.609034 4.239882 2.733052 3.182151 12 C 4.870135 4.970462 5.822547 3.892708 4.272483 13 H 5.667682 5.801232 6.559587 4.700130 4.968412 14 C 5.385930 5.335942 6.411779 4.469504 4.965519 15 H 4.999025 4.882094 6.043676 4.163164 4.753855 16 H 6.445876 6.349342 7.476848 5.541936 6.014442 6 7 8 9 10 6 C 0.000000 7 H 1.083834 0.000000 8 H 1.085872 1.754493 0.000000 9 C 1.543709 2.163671 2.157347 0.000000 10 H 2.159283 3.052346 2.504807 1.087711 0.000000 11 H 2.152639 2.489717 3.043781 1.086547 1.741296 12 C 2.580418 2.834837 2.807519 1.513198 2.124820 13 H 3.533236 3.829615 3.805545 2.188759 2.495838 14 C 2.978169 2.934466 2.896270 2.531851 3.217703 15 H 2.668592 2.446984 2.406628 2.821752 3.573374 16 H 4.051453 3.952061 3.913037 3.501315 4.101626 11 12 13 14 15 11 H 0.000000 12 C 2.128405 0.000000 13 H 2.504266 1.076847 0.000000 14 C 3.217031 1.316379 2.064341 0.000000 15 H 3.568591 2.100986 3.040968 1.072656 0.000000 16 H 4.102367 2.085399 2.392522 1.073405 1.819777 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 2.813577 0.257051 0.395742 2 1 0 2.657010 0.948299 1.203492 3 1 0 3.812995 -0.115294 0.274819 4 6 0 1.834100 -0.110611 -0.402642 5 1 0 2.029316 -0.806389 -1.201129 6 6 0 0.403883 0.358023 -0.282846 7 1 0 0.330591 1.127410 0.477002 8 1 0 0.083719 0.788929 -1.226739 9 6 0 -0.531284 -0.816394 0.076663 10 1 0 -0.419208 -1.600579 -0.668728 11 1 0 -0.205586 -1.242059 1.021816 12 6 0 -1.998508 -0.461391 0.181520 13 1 0 -2.638513 -1.290894 0.430355 14 6 0 -2.537517 0.726315 0.003538 15 1 0 -1.960137 1.595502 -0.244929 16 1 0 -3.595687 0.877121 0.102191 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5540011 1.5416827 1.4518387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3650212170 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001273 -0.000084 0.000194 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=4722770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970482 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026741 -0.000009236 -0.000016386 2 1 -0.000024692 0.000011136 0.000012111 3 1 0.000000191 0.000001934 -0.000008722 4 6 0.000024342 -0.000003893 0.000001192 5 1 -0.000023170 0.000014535 0.000018829 6 6 -0.000004232 -0.000017051 -0.000011582 7 1 0.000008957 -0.000005359 0.000009973 8 1 -0.000017856 0.000001325 0.000001013 9 6 0.000008957 0.000001932 0.000048291 10 1 -0.000006024 -0.000005363 -0.000001304 11 1 0.000011647 -0.000000099 -0.000009422 12 6 -0.000031673 -0.000073616 -0.000096086 13 1 0.000024505 0.000019622 -0.000004121 14 6 0.000020812 0.000085472 0.000064087 15 1 -0.000001843 0.000001135 -0.000012685 16 1 -0.000016661 -0.000022473 0.000004814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096086 RMS 0.000027725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076192 RMS 0.000016354 Search for a local minimum. Step number 24 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 19 18 20 21 22 23 24 DE= -1.56D-06 DEPred=-2.02D-06 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.3181D-01 9.2939D-02 Trust test= 7.70D-01 RLast= 3.10D-02 DXMaxT set to 3.16D-01 ITU= 1 1 -1 1 1 -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00198 0.00218 0.00421 0.02188 0.02310 Eigenvalues --- 0.03014 0.03549 0.03934 0.04239 0.04987 Eigenvalues --- 0.05207 0.05316 0.05385 0.09137 0.09680 Eigenvalues --- 0.12631 0.13210 0.15199 0.15966 0.16024 Eigenvalues --- 0.16163 0.16467 0.16670 0.21345 0.21785 Eigenvalues --- 0.22273 0.24115 0.28091 0.28835 0.31171 Eigenvalues --- 0.36706 0.36833 0.37135 0.37183 0.37222 Eigenvalues --- 0.37229 0.37235 0.37259 0.37286 0.37366 Eigenvalues --- 0.66703 0.72557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.91435558D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.69522 0.19649 0.02469 0.07426 0.00934 Iteration 1 RMS(Cart)= 0.00088650 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03073 -0.00001 0.00000 -0.00001 -0.00001 2.03072 R2 2.02836 0.00001 0.00000 0.00002 0.00002 2.02838 R3 2.48696 0.00001 0.00003 -0.00001 0.00001 2.48697 R4 2.03512 0.00000 0.00002 -0.00002 0.00000 2.03512 R5 2.85311 0.00000 0.00002 -0.00003 -0.00001 2.85309 R6 2.04815 0.00001 0.00001 0.00001 0.00002 2.04817 R7 2.05200 0.00001 0.00006 -0.00003 0.00004 2.05204 R8 2.91719 0.00000 -0.00012 0.00010 -0.00003 2.91716 R9 2.05548 0.00001 0.00006 -0.00003 0.00003 2.05551 R10 2.05328 0.00001 -0.00001 0.00005 0.00004 2.05331 R11 2.85953 -0.00004 0.00003 -0.00016 -0.00013 2.85940 R12 2.03495 -0.00001 -0.00001 -0.00001 -0.00003 2.03492 R13 2.48760 0.00008 0.00000 0.00019 0.00019 2.48779 R14 2.02703 0.00000 -0.00002 0.00001 -0.00001 2.02701 R15 2.02844 0.00001 0.00002 0.00000 0.00003 2.02847 A1 2.03028 0.00000 0.00007 -0.00006 0.00002 2.03029 A2 2.12618 0.00000 -0.00005 0.00003 -0.00003 2.12616 A3 2.12672 0.00000 -0.00002 0.00003 0.00001 2.12673 A4 2.08907 0.00000 -0.00003 0.00004 0.00001 2.08908 A5 2.17752 0.00001 0.00010 -0.00006 0.00003 2.17756 A6 2.01649 -0.00001 -0.00007 0.00003 -0.00004 2.01645 A7 1.91774 0.00000 0.00001 0.00005 0.00005 1.91780 A8 1.91082 -0.00001 -0.00009 0.00005 -0.00005 1.91077 A9 1.93499 0.00002 0.00014 -0.00009 0.00006 1.93505 A10 1.88364 0.00000 -0.00008 0.00008 -0.00001 1.88364 A11 1.91327 -0.00002 -0.00002 -0.00012 -0.00014 1.91313 A12 1.90257 0.00001 0.00004 0.00004 0.00008 1.90265 A13 1.90336 0.00001 0.00003 0.00002 0.00005 1.90341 A14 1.89550 0.00001 0.00009 -0.00005 0.00004 1.89554 A15 2.00981 -0.00003 -0.00002 -0.00013 -0.00014 2.00966 A16 1.85749 0.00000 -0.00002 0.00004 0.00001 1.85750 A17 1.89287 0.00001 -0.00008 0.00014 0.00005 1.89292 A18 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A19 1.99497 0.00002 0.00005 0.00009 0.00014 1.99511 A20 2.21346 -0.00005 -0.00001 -0.00022 -0.00023 2.21322 A21 2.07476 0.00003 -0.00003 0.00013 0.00010 2.07485 A22 2.14364 -0.00001 0.00001 -0.00009 -0.00008 2.14356 A23 2.11529 0.00000 -0.00010 0.00005 -0.00004 2.11525 A24 2.02426 0.00001 0.00008 0.00003 0.00012 2.02437 D1 -3.14061 -0.00003 -0.00033 -0.00044 -0.00076 -3.14137 D2 -0.01558 -0.00002 -0.00028 -0.00021 -0.00049 -0.01607 D3 0.00322 -0.00001 -0.00025 -0.00004 -0.00029 0.00293 D4 3.12825 0.00000 -0.00021 0.00019 -0.00002 3.12824 D5 0.11825 -0.00001 0.00098 0.00023 0.00121 0.11946 D6 2.18407 -0.00001 0.00083 0.00038 0.00121 2.18528 D7 -1.99939 0.00000 0.00091 0.00041 0.00132 -1.99807 D8 -3.03929 0.00000 0.00103 0.00045 0.00148 -3.03781 D9 -0.97347 0.00000 0.00087 0.00060 0.00148 -0.97199 D10 1.12626 0.00001 0.00096 0.00063 0.00159 1.12784 D11 -0.97989 0.00000 -0.00119 0.00022 -0.00097 -0.98086 D12 1.03754 0.00000 -0.00115 0.00025 -0.00091 1.03664 D13 -3.11183 -0.00001 -0.00110 0.00012 -0.00097 -3.11280 D14 -3.10016 -0.00001 -0.00128 0.00030 -0.00098 -3.10114 D15 -1.08273 0.00000 -0.00124 0.00032 -0.00092 -1.08364 D16 1.05109 -0.00001 -0.00118 0.00020 -0.00098 1.05010 D17 1.12473 0.00000 -0.00119 0.00025 -0.00094 1.12379 D18 -3.14102 0.00000 -0.00115 0.00028 -0.00088 3.14129 D19 -1.00721 0.00000 -0.00110 0.00015 -0.00094 -1.00815 D20 3.13903 0.00001 0.00074 -0.00016 0.00059 3.13962 D21 -0.00408 -0.00001 0.00035 -0.00036 0.00000 -0.00408 D22 1.00146 0.00001 0.00077 -0.00019 0.00058 1.00204 D23 -2.14164 -0.00001 0.00038 -0.00039 -0.00001 -2.14165 D24 -1.01218 0.00000 0.00085 -0.00031 0.00054 -1.01165 D25 2.12790 -0.00001 0.00046 -0.00051 -0.00006 2.12784 D26 0.00066 0.00001 -0.00008 0.00036 0.00028 0.00094 D27 -3.14002 -0.00002 -0.00014 -0.00019 -0.00033 -3.14035 D28 3.14068 -0.00001 -0.00049 0.00015 -0.00034 3.14034 D29 -0.00001 -0.00003 -0.00055 -0.00040 -0.00094 -0.00095 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002055 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-1.107094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.178166 4.968997 -5.018149 2 1 0 -5.439659 5.603361 -4.563202 3 1 0 -6.527830 5.265667 -5.988636 4 6 0 -6.630938 3.889439 -4.416869 5 1 0 -7.371249 3.277942 -4.904527 6 6 0 -6.174391 3.402796 -3.062538 7 1 0 -5.513746 4.134149 -2.611549 8 1 0 -7.035256 3.283679 -2.411473 9 6 0 -5.443351 2.048480 -3.182538 10 1 0 -6.099457 1.332976 -3.673179 11 1 0 -4.583910 2.175058 -3.835197 12 6 0 -4.977256 1.451162 -1.872756 13 1 0 -4.470901 0.505986 -1.971834 14 6 0 -5.129541 1.968074 -0.671618 15 1 0 -5.622380 2.905264 -0.500268 16 1 0 -4.760110 1.464402 0.201344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073370 1.824833 0.000000 4 C 1.316050 2.092388 2.091671 0.000000 5 H 2.072686 3.042222 2.416133 1.076940 0.000000 6 C 2.505477 2.763026 3.486726 1.509791 2.200224 7 H 2.632518 2.443977 3.703164 2.137096 3.072647 8 H 3.220196 3.543556 4.120904 2.133549 2.515600 9 C 3.526874 3.813584 4.404609 2.514571 2.862450 10 H 3.877601 4.411764 4.583766 2.714968 2.629937 11 H 3.427408 3.607708 4.238867 2.732722 3.182622 12 C 4.869379 4.969213 5.821959 3.892604 4.273168 13 H 5.666856 5.799734 6.558981 4.700182 4.969552 14 C 5.384931 5.334408 6.410929 4.469087 4.965735 15 H 4.997914 4.880630 6.042643 4.162398 4.753413 16 H 6.444856 6.347729 7.475982 5.541542 6.014723 6 7 8 9 10 6 C 0.000000 7 H 1.083845 0.000000 8 H 1.085893 1.754515 0.000000 9 C 1.543694 2.163562 2.157411 0.000000 10 H 2.159318 3.052324 2.504569 1.087727 0.000000 11 H 2.152667 2.489969 3.043867 1.086565 1.741331 12 C 2.580231 2.834088 2.807793 1.513130 2.124812 13 H 3.533132 3.828881 3.805888 2.188778 2.496133 14 C 2.977689 2.933057 2.896491 2.531731 3.217678 15 H 2.667861 2.445295 2.406683 2.821472 3.573101 16 H 4.050986 3.950681 3.913167 3.501231 4.101591 11 12 13 14 15 11 H 0.000000 12 C 2.128361 0.000000 13 H 2.504135 1.076833 0.000000 14 C 3.216953 1.316481 2.064479 0.000000 15 H 3.568385 2.101029 3.041044 1.072649 0.000000 16 H 4.102406 2.085478 2.392677 1.073419 1.819849 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 2.812991 0.256999 0.396500 2 1 0 2.655813 0.948021 1.204318 3 1 0 3.812579 -0.115063 0.276007 4 6 0 1.834114 -0.110354 -0.402773 5 1 0 2.030049 -0.805369 -1.201749 6 6 0 0.403711 0.357862 -0.283653 7 1 0 0.329871 1.127617 0.475784 8 1 0 0.083738 0.788190 -1.227898 9 6 0 -0.531216 -0.816590 0.076301 10 1 0 -0.419462 -1.600828 -0.669106 11 1 0 -0.205130 -1.242206 1.021364 12 6 0 -1.998300 -0.461480 0.181765 13 1 0 -2.638307 -1.290706 0.431455 14 6 0 -2.537050 0.726474 0.003900 15 1 0 -1.959460 1.595367 -0.245079 16 1 0 -3.595190 0.877513 0.102660 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476181 1.5420275 1.4522192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3706241466 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000016 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722770. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970563 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005095 0.000000007 0.000001540 2 1 -0.000000444 -0.000000653 -0.000000172 3 1 0.000003124 -0.000001045 -0.000000928 4 6 0.000002046 0.000003646 -0.000000989 5 1 0.000001479 0.000000537 0.000000903 6 6 -0.000006664 0.000011446 -0.000006802 7 1 0.000000686 -0.000000117 -0.000004466 8 1 0.000003382 -0.000003959 -0.000000766 9 6 -0.000000343 -0.000010805 0.000007475 10 1 0.000000827 0.000003411 -0.000001665 11 1 -0.000002105 0.000004837 -0.000003582 12 6 0.000000370 0.000022987 0.000046835 13 1 -0.000003791 -0.000002051 0.000003980 14 6 0.000001192 -0.000029310 -0.000036638 15 1 0.000000669 -0.000002807 -0.000001108 16 1 0.000004667 0.000003878 -0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046835 RMS 0.000010781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049581 RMS 0.000007370 Search for a local minimum. Step number 25 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 19 18 20 21 22 23 24 25 DE= -8.14D-08 DEPred=-1.11D-07 R= 7.35D-01 Trust test= 7.35D-01 RLast= 4.78D-03 DXMaxT set to 3.16D-01 ITU= 0 1 1 -1 1 1 -1 0 0 1 -1 1 -1 1 0 0 0 -1 -1 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00202 0.00220 0.00418 0.02242 0.02345 Eigenvalues --- 0.03198 0.03504 0.03930 0.04242 0.05010 Eigenvalues --- 0.05207 0.05347 0.05538 0.09126 0.09678 Eigenvalues --- 0.12737 0.13247 0.15233 0.15978 0.16017 Eigenvalues --- 0.16162 0.16465 0.16679 0.21430 0.21772 Eigenvalues --- 0.22985 0.24602 0.28070 0.28828 0.33695 Eigenvalues --- 0.36814 0.36863 0.37142 0.37171 0.37222 Eigenvalues --- 0.37226 0.37235 0.37265 0.37319 0.37644 Eigenvalues --- 0.72374 0.73406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.59653320D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.79882 0.17743 0.02566 -0.00016 -0.00175 Iteration 1 RMS(Cart)= 0.00010630 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R3 2.48697 0.00000 -0.00001 0.00000 0.00000 2.48697 R4 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R5 2.85309 0.00000 0.00000 0.00000 0.00000 2.85309 R6 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R7 2.05204 0.00000 -0.00001 0.00000 0.00000 2.05204 R8 2.91716 0.00001 0.00001 0.00001 0.00002 2.91718 R9 2.05551 0.00000 -0.00001 0.00000 0.00000 2.05550 R10 2.05331 0.00000 -0.00001 0.00001 0.00000 2.05331 R11 2.85940 0.00001 0.00002 0.00000 0.00002 2.85942 R12 2.03492 0.00000 0.00001 0.00000 0.00000 2.03492 R13 2.48779 -0.00005 -0.00006 -0.00001 -0.00007 2.48772 R14 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 R15 2.02847 0.00000 -0.00001 0.00000 -0.00001 2.02846 A1 2.03029 0.00000 0.00000 0.00000 0.00000 2.03029 A2 2.12616 0.00000 0.00000 -0.00001 -0.00001 2.12615 A3 2.12673 0.00000 0.00000 0.00001 0.00001 2.12674 A4 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A5 2.17756 0.00000 0.00000 0.00001 0.00000 2.17756 A6 2.01645 0.00000 0.00001 -0.00001 -0.00001 2.01644 A7 1.91780 0.00000 -0.00001 -0.00001 -0.00002 1.91777 A8 1.91077 0.00000 0.00001 0.00003 0.00004 1.91081 A9 1.93505 0.00000 -0.00001 0.00000 -0.00001 1.93504 A10 1.88364 0.00000 0.00000 0.00002 0.00003 1.88367 A11 1.91313 0.00000 0.00003 -0.00003 0.00000 1.91313 A12 1.90265 0.00000 -0.00002 -0.00001 -0.00003 1.90263 A13 1.90341 -0.00001 -0.00001 -0.00001 -0.00002 1.90339 A14 1.89554 -0.00001 -0.00001 -0.00005 -0.00006 1.89548 A15 2.00966 0.00002 0.00003 0.00003 0.00006 2.00973 A16 1.85750 0.00000 0.00000 -0.00001 -0.00001 1.85749 A17 1.89292 0.00000 -0.00001 0.00003 0.00002 1.89294 A18 1.89893 0.00000 -0.00001 0.00001 0.00001 1.89894 A19 1.99511 0.00000 -0.00003 0.00001 -0.00002 1.99509 A20 2.21322 0.00001 0.00005 0.00000 0.00005 2.21327 A21 2.07485 -0.00001 -0.00002 -0.00001 -0.00003 2.07483 A22 2.14356 0.00000 0.00001 -0.00002 0.00000 2.14356 A23 2.11525 0.00000 0.00001 0.00000 0.00001 2.11526 A24 2.02437 0.00000 -0.00002 0.00002 -0.00001 2.02437 D1 -3.14137 0.00000 0.00006 -0.00006 0.00000 -3.14137 D2 -0.01607 0.00000 -0.00001 -0.00001 -0.00002 -0.01608 D3 0.00293 0.00000 -0.00002 -0.00003 -0.00005 0.00288 D4 3.12824 0.00000 -0.00009 0.00002 -0.00007 3.12817 D5 0.11946 0.00000 0.00006 -0.00023 -0.00017 0.11929 D6 2.18528 0.00000 0.00006 -0.00020 -0.00013 2.18515 D7 -1.99807 0.00000 0.00004 -0.00019 -0.00015 -1.99822 D8 -3.03781 0.00000 -0.00001 -0.00018 -0.00019 -3.03800 D9 -0.97199 0.00000 -0.00001 -0.00014 -0.00015 -0.97214 D10 1.12784 0.00000 -0.00003 -0.00014 -0.00017 1.12768 D11 -0.98086 0.00000 0.00010 -0.00008 0.00003 -0.98083 D12 1.03664 0.00000 0.00009 -0.00012 -0.00004 1.03660 D13 -3.11280 0.00000 0.00010 -0.00012 -0.00003 -3.11283 D14 -3.10114 0.00000 0.00011 -0.00005 0.00006 -3.10108 D15 -1.08364 0.00000 0.00010 -0.00010 0.00000 -1.08364 D16 1.05010 0.00000 0.00010 -0.00010 0.00001 1.05011 D17 1.12379 0.00000 0.00010 -0.00005 0.00005 1.12384 D18 3.14129 0.00000 0.00008 -0.00010 -0.00001 3.14128 D19 -1.00815 0.00000 0.00009 -0.00010 -0.00001 -1.00816 D20 3.13962 0.00000 -0.00015 0.00020 0.00005 3.13966 D21 -0.00408 0.00000 -0.00007 0.00017 0.00011 -0.00397 D22 1.00204 0.00000 -0.00015 0.00017 0.00001 1.00206 D23 -2.14165 0.00000 -0.00007 0.00014 0.00007 -2.14158 D24 -1.01165 0.00000 -0.00014 0.00016 0.00002 -1.01163 D25 2.12784 0.00000 -0.00006 0.00014 0.00008 2.12792 D26 0.00094 0.00000 -0.00004 0.00004 0.00000 0.00093 D27 -3.14035 0.00000 0.00009 0.00001 0.00010 -3.14025 D28 3.14034 0.00000 0.00004 0.00001 0.00006 3.14040 D29 -0.00095 0.00001 0.00017 -0.00002 0.00016 -0.00079 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-5.388019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3272 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8198 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8528 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6955 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7647 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5338 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8816 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4789 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8702 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9246 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6142 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.014 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0573 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6065 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1452 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.427 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4565 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8009 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3113 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8082 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8804 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8171 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1949 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.988 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9875 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9205 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1677 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2347 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.8447 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2073 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4812 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.0535 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.6909 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.6206 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -56.199 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 59.395 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.3503 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.6821 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.0881 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 60.1666 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.3886 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9827 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.7627 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.8868 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2338 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.4128 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.7077 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.9631 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 121.9163 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0538 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9289 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9283 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0544 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.178166 4.968997 -5.018149 2 1 0 -5.439659 5.603361 -4.563202 3 1 0 -6.527830 5.265667 -5.988636 4 6 0 -6.630938 3.889439 -4.416869 5 1 0 -7.371249 3.277942 -4.904527 6 6 0 -6.174391 3.402796 -3.062538 7 1 0 -5.513746 4.134149 -2.611549 8 1 0 -7.035256 3.283679 -2.411473 9 6 0 -5.443351 2.048480 -3.182538 10 1 0 -6.099457 1.332976 -3.673179 11 1 0 -4.583910 2.175058 -3.835197 12 6 0 -4.977256 1.451162 -1.872756 13 1 0 -4.470901 0.505986 -1.971834 14 6 0 -5.129541 1.968074 -0.671618 15 1 0 -5.622380 2.905264 -0.500268 16 1 0 -4.760110 1.464402 0.201344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073370 1.824833 0.000000 4 C 1.316050 2.092388 2.091671 0.000000 5 H 2.072686 3.042222 2.416133 1.076940 0.000000 6 C 2.505477 2.763026 3.486726 1.509791 2.200224 7 H 2.632518 2.443977 3.703164 2.137096 3.072647 8 H 3.220196 3.543556 4.120904 2.133549 2.515600 9 C 3.526874 3.813584 4.404609 2.514571 2.862450 10 H 3.877601 4.411764 4.583766 2.714968 2.629937 11 H 3.427408 3.607708 4.238867 2.732722 3.182622 12 C 4.869379 4.969213 5.821959 3.892604 4.273168 13 H 5.666856 5.799734 6.558981 4.700182 4.969552 14 C 5.384931 5.334408 6.410929 4.469087 4.965735 15 H 4.997914 4.880630 6.042643 4.162398 4.753413 16 H 6.444856 6.347729 7.475982 5.541542 6.014723 6 7 8 9 10 6 C 0.000000 7 H 1.083845 0.000000 8 H 1.085893 1.754515 0.000000 9 C 1.543694 2.163562 2.157411 0.000000 10 H 2.159318 3.052324 2.504569 1.087727 0.000000 11 H 2.152667 2.489969 3.043867 1.086565 1.741331 12 C 2.580231 2.834088 2.807793 1.513130 2.124812 13 H 3.533132 3.828881 3.805888 2.188778 2.496133 14 C 2.977689 2.933057 2.896491 2.531731 3.217678 15 H 2.667861 2.445295 2.406683 2.821472 3.573101 16 H 4.050986 3.950681 3.913167 3.501231 4.101591 11 12 13 14 15 11 H 0.000000 12 C 2.128361 0.000000 13 H 2.504135 1.076833 0.000000 14 C 3.216953 1.316481 2.064479 0.000000 15 H 3.568385 2.101029 3.041044 1.072649 0.000000 16 H 4.102406 2.085478 2.392677 1.073419 1.819849 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 2.812991 0.256999 0.396500 2 1 0 2.655813 0.948021 1.204318 3 1 0 3.812579 -0.115063 0.276007 4 6 0 1.834114 -0.110354 -0.402773 5 1 0 2.030049 -0.805369 -1.201749 6 6 0 0.403711 0.357862 -0.283653 7 1 0 0.329871 1.127617 0.475784 8 1 0 0.083738 0.788190 -1.227898 9 6 0 -0.531216 -0.816590 0.076301 10 1 0 -0.419462 -1.600828 -0.669106 11 1 0 -0.205130 -1.242206 1.021364 12 6 0 -1.998300 -0.461480 0.181765 13 1 0 -2.638307 -1.290706 0.431455 14 6 0 -2.537050 0.726474 0.003900 15 1 0 -1.959460 1.595367 -0.245079 16 1 0 -3.595190 0.877513 0.102660 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476181 1.5420275 1.4522192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97379 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51827 0.52921 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87161 0.89737 0.92708 Alpha virt. eigenvalues -- 0.96654 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12616 1.13441 Alpha virt. eigenvalues -- 1.17589 1.20393 1.29481 1.33209 1.33784 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40964 1.43592 Alpha virt. eigenvalues -- 1.44922 1.49764 1.62180 1.63102 1.67516 Alpha virt. eigenvalues -- 1.73416 1.76182 1.99736 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196004 0.399759 0.395945 0.545335 -0.041042 -0.080887 2 H 0.399759 0.468383 -0.021590 -0.054688 0.002308 -0.001941 3 H 0.395945 -0.021590 0.466398 -0.051233 -0.002104 0.002644 4 C 0.545335 -0.054688 -0.051233 5.262787 0.398016 0.281989 5 H -0.041042 0.002308 -0.002104 0.398016 0.459686 -0.040222 6 C -0.080887 -0.001941 0.002644 0.281989 -0.040222 5.442595 7 H 0.001749 0.002215 0.000056 -0.048436 0.002179 0.391871 8 H 0.001045 0.000060 -0.000061 -0.046795 -0.000628 0.385759 9 C 0.000865 0.000070 -0.000070 -0.087235 -0.000211 0.243072 10 H 0.000221 0.000004 0.000000 -0.000282 0.001521 -0.044982 11 H 0.000936 0.000070 -0.000011 0.000277 0.000202 -0.043912 12 C -0.000027 -0.000002 0.000001 0.003911 -0.000039 -0.065718 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.005006 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000924 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001749 0.001045 0.000865 0.000221 0.000936 -0.000027 2 H 0.002215 0.000060 0.000070 0.000004 0.000070 -0.000002 3 H 0.000056 -0.000061 -0.000070 0.000000 -0.000011 0.000001 4 C -0.048436 -0.046795 -0.087235 -0.000282 0.000277 0.003911 5 H 0.002179 -0.000628 -0.000211 0.001521 0.000202 -0.000039 6 C 0.391871 0.385759 0.243072 -0.044982 -0.043912 -0.065718 7 H 0.492991 -0.024289 -0.042663 0.003087 -0.002019 -0.000167 8 H -0.024289 0.505922 -0.049084 -0.001964 0.003377 0.000401 9 C -0.042663 -0.049084 5.454890 0.384063 0.381413 0.270197 10 H 0.003087 -0.001964 0.384063 0.515699 -0.027952 -0.048993 11 H -0.002019 0.003377 0.381413 -0.027952 0.503657 -0.046845 12 C -0.000167 0.000401 0.270197 -0.048993 -0.046845 5.243241 13 H -0.000008 -0.000012 -0.041553 -0.000781 -0.000702 0.403690 14 C 0.000924 0.000794 -0.070859 0.001088 0.000889 0.546101 15 H 0.000386 0.000506 -0.002890 0.000055 0.000057 -0.051092 16 H -0.000016 -0.000017 0.002538 -0.000052 -0.000050 -0.051174 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.005006 0.000924 0.000052 7 H -0.000008 0.000924 0.000386 -0.000016 8 H -0.000012 0.000794 0.000506 -0.000017 9 C -0.041553 -0.070859 -0.002890 0.002538 10 H -0.000781 0.001088 0.000055 -0.000052 11 H -0.000702 0.000889 0.000057 -0.000050 12 C 0.403690 0.546101 -0.051092 -0.051174 13 H 0.461652 -0.044303 0.002226 -0.002686 14 C -0.044303 5.208915 0.398956 0.397236 15 H 0.002226 0.398956 0.464368 -0.022205 16 H -0.002686 0.397236 -0.022205 0.465276 Mulliken charges: 1 1 C -0.419903 2 H 0.205354 3 H 0.210027 4 C -0.203622 5 H 0.220334 6 C -0.468489 7 H 0.222140 8 H 0.224986 9 C -0.442542 10 H 0.219269 11 H 0.230612 12 C -0.203485 13 H 0.220262 14 C -0.434716 15 H 0.208676 16 H 0.211097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004522 4 C 0.016712 6 C -0.021363 9 C 0.007339 12 C 0.016777 14 C -0.014944 Electronic spatial extent (au): = 850.9779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= -0.2909 Z= -0.0435 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4140 YY= -38.1414 ZZ= -40.2044 XY= -0.2803 XZ= -0.0041 YZ= 0.8473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5059 YY= 0.7785 ZZ= -1.2844 XY= -0.2803 XZ= -0.0041 YZ= 0.8473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5956 YYY= -0.0922 ZZZ= -0.7313 XYY= -4.5089 XXY= -2.5073 XXZ= 3.7564 XZZ= 4.2708 YZZ= -0.6312 YYZ= 0.0366 XYZ= 5.0309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9560 YYYY= -142.4389 ZZZZ= -81.5516 XXXY= -13.2864 XXXZ= 0.6459 YYYX= -0.3550 YYYZ= 1.4710 ZZZX= 1.0820 ZZZY= 1.8004 XXYY= -182.6065 XXZZ= -185.1158 YYZZ= -35.7241 XXYZ= 5.6806 YYXZ= 0.7688 ZZXY= 1.9136 N-N= 2.153706241466D+02 E-N=-9.689086136248D+02 KE= 2.312796740153D+02 1\1\GINC-CX1-15-35-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\lowest energy conformer\\0,1\C,-6.178 1658778,4.968997369,-5.0181490499\H,-5.4396592126,5.6033610123,-4.5632 022721\H,-6.5278304264,5.2656672281,-5.9886363981\C,-6.6309379282,3.88 94390172,-4.416868815\H,-7.371249311,3.2779419078,-4.9045273279\C,-6.1 743910687,3.4027962173,-3.0625377292\H,-5.5137459516,4.1341489736,-2.6 115487466\H,-7.0352564893,3.2836791316,-2.4114733136\C,-5.4433506811,2 .048480132,-3.1825378055\H,-6.0994567356,1.3329760334,-3.6731785507\H, -4.5839098864,2.1750582297,-3.8351968425\C,-4.977255543,1.4511621208,- 1.8727560715\H,-4.4709009607,0.5059859337,-1.9718339724\C,-5.129541390 8,1.9680744487,-0.6716180261\H,-5.6223804256,2.9052637481,-0.500267688 6\H,-4.7601095412,1.4644023367,0.2013436298\\Version=ES64L-G09RevD.01\ State=1-A\HF=-231.6909706\RMSD=3.684e-09\RMSF=1.078e-05\Dipole=-0.0006 83,-0.0970354,-0.0640218\Quadrupole=-0.9788443,0.4554538,0.5233905,0.1 385849,0.587606,0.2242268\PG=C01 [X(C6H10)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 3 minutes 13.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 22:05:40 2013.