Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64099/Gau-6241.inp -scrdir=/home/scan-user-1/run/64099/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6242. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2783864.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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- gauche optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.54081 -1.93166 0.58168 H -3.73335 -1.43871 1.51165 H -3.89133 -2.93005 0.42277 C -2.853 -1.29149 -0.39488 H -2.66046 -1.78444 -1.32484 C -2.34852 0.14544 -0.16616 H -2.31739 0.66553 -1.10074 H -3.01092 0.65374 0.50299 C -0.93547 0.10228 0.4446 H -0.58495 1.10067 0.60352 H -0.96659 -0.4178 1.37918 C 0.0179 -0.62929 -0.51847 H -0.15506 -0.59172 -1.57372 C 1.07593 -1.32065 -0.02943 H 1.73834 -1.82895 -0.69858 H 1.2489 -1.35822 1.02583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -3.540808 -1.931657 0.581684 2 1 0 -3.733350 -1.438711 1.511648 3 1 0 -3.891327 -2.930046 0.422767 4 6 0 -2.853000 -1.291491 -0.394878 5 1 0 -2.660457 -1.784437 -1.324841 6 6 0 -2.348516 0.145445 -0.166157 7 1 0 -2.317389 0.665526 -1.100741 8 1 0 -3.010921 0.653743 0.502986 9 6 0 -0.935466 0.102283 0.444600 10 1 0 -0.584948 1.100673 0.603517 11 1 0 -0.966593 -0.417798 1.379184 12 6 0 0.017902 -0.629286 -0.518465 13 1 0 -0.155063 -0.591716 -1.573725 14 6 0 1.075934 -1.320650 -0.029434 15 1 0 1.738340 -1.828947 -0.698577 16 1 0 1.248899 -1.358219 1.025825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.308098 3.367700 4.234692 2.514809 3.109057 10 H 4.234691 4.145552 5.216465 3.444314 4.043534 11 H 3.091012 2.952076 3.972429 2.732978 3.471114 12 C 3.946000 4.341476 4.632654 2.948875 3.026256 13 H 4.231371 4.800110 4.838743 3.026256 2.785952 14 C 4.696924 5.051542 5.241022 3.946000 3.981683 15 H 5.433141 5.914115 5.844910 4.632655 4.443377 16 H 4.844315 5.006526 5.408904 4.341477 4.581524 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.545589 3.744306 2.272510 2.790944 14 C 3.727598 4.075197 4.569911 2.509019 3.003658 15 H 4.569911 4.778395 5.492084 3.490808 3.959266 16 H 4.077159 4.619116 4.739981 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691219 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 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 2.266294 -0.874746 -0.358288 2 1 0 2.478523 -0.391268 -1.288938 3 1 0 2.715659 -1.818885 -0.131191 4 6 0 1.428358 -0.291300 0.532790 5 1 0 1.216129 -0.774778 1.463439 6 6 0 0.781610 1.067555 0.205940 7 1 0 0.611036 1.608778 1.113069 8 1 0 1.434884 1.630290 -0.427670 9 6 0 -0.559865 0.837536 -0.514571 10 1 0 -1.009229 1.781675 -0.741668 11 1 0 -0.389291 0.296314 -1.421699 12 6 0 -1.500091 0.027618 0.397355 13 1 0 -1.422887 0.118034 1.460729 14 6 0 -2.425272 -0.799624 -0.146958 15 1 0 -3.078547 -1.362358 0.486652 16 1 0 -2.502476 -0.890039 -1.210333 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4925343 1.9899854 1.7622530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7281796638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.680858633 A.U. after 12 cycles Convg = 0.2939D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17639 -11.17595 -11.16550 -11.16487 -11.15831 Alpha occ. eigenvalues -- -11.15830 -1.09513 -1.03634 -0.96960 -0.85892 Alpha occ. eigenvalues -- -0.77314 -0.74476 -0.65571 -0.62560 -0.60506 Alpha occ. eigenvalues -- -0.58588 -0.55843 -0.52552 -0.49781 -0.48066 Alpha occ. eigenvalues -- -0.46472 -0.35183 -0.34956 Alpha virt. eigenvalues -- 0.16555 0.19873 0.28005 0.28971 0.30740 Alpha virt. eigenvalues -- 0.32493 0.33254 0.35845 0.36481 0.37493 Alpha virt. eigenvalues -- 0.38956 0.39705 0.45126 0.48683 0.50852 Alpha virt. eigenvalues -- 0.56480 0.57875 0.85140 0.93432 0.94168 Alpha virt. eigenvalues -- 0.95535 0.96291 1.01740 1.02313 1.02921 Alpha virt. eigenvalues -- 1.07358 1.08227 1.10031 1.10210 1.17000 Alpha virt. eigenvalues -- 1.19156 1.19565 1.29178 1.32140 1.34992 Alpha virt. eigenvalues -- 1.36423 1.38454 1.39944 1.40539 1.44120 Alpha virt. eigenvalues -- 1.45864 1.47551 1.57993 1.63222 1.67571 Alpha virt. eigenvalues -- 1.74752 1.77434 1.97675 2.12990 2.27685 Alpha virt. eigenvalues -- 2.54515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218585 0.400320 0.394571 0.529086 -0.038836 -0.089307 2 H 0.400320 0.466536 -0.019009 -0.054660 0.001969 -0.001960 3 H 0.394571 -0.019009 0.462510 -0.050157 -0.001316 0.002493 4 C 0.529086 -0.054660 -0.050157 5.302711 0.399599 0.276474 5 H -0.038836 0.001969 -0.001316 0.399599 0.441858 -0.031129 6 C -0.089307 -0.001960 0.002493 0.276474 -0.031129 5.453878 7 H 0.002746 0.000057 -0.000054 -0.044382 -0.001199 0.386913 8 H -0.000678 0.001603 0.000045 -0.043257 0.001592 0.395626 9 C 0.000466 0.000183 -0.000051 -0.101653 0.000625 0.246636 10 H -0.000043 -0.000005 0.000001 0.004618 -0.000024 -0.043853 11 H 0.002927 0.000366 -0.000019 -0.001137 0.000069 -0.041643 12 C 0.000089 -0.000002 -0.000004 -0.001981 0.001023 -0.088133 13 H 0.000026 0.000001 0.000000 0.000417 0.000346 -0.002308 14 C -0.000076 -0.000001 -0.000001 -0.000053 0.000033 0.002681 15 H 0.000001 0.000000 0.000000 0.000001 0.000000 -0.000077 16 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000015 7 8 9 10 11 12 1 C 0.002746 -0.000678 0.000466 -0.000043 0.002927 0.000089 2 H 0.000057 0.001603 0.000183 -0.000005 0.000366 -0.000002 3 H -0.000054 0.000045 -0.000051 0.000001 -0.000019 -0.000004 4 C -0.044382 -0.043257 -0.101653 0.004618 -0.001137 -0.001981 5 H -0.001199 0.001592 0.000625 -0.000024 0.000069 0.001023 6 C 0.386913 0.395626 0.246636 -0.043853 -0.041643 -0.088133 7 H 0.504329 -0.021685 -0.046167 -0.001253 0.003217 -0.001832 8 H -0.021685 0.480614 -0.041660 -0.001274 -0.001245 0.003856 9 C -0.046167 -0.041660 5.451472 0.381532 0.388697 0.271200 10 H -0.001253 -0.001274 0.381532 0.501201 -0.021448 -0.046468 11 H 0.003217 -0.001245 0.388697 -0.021448 0.481654 -0.045334 12 C -0.001832 0.003856 0.271200 -0.046468 -0.045334 5.291704 13 H 0.001889 0.000028 -0.033591 0.001063 0.001740 0.398443 14 C 0.000018 -0.000061 -0.083174 -0.001209 -0.000341 0.541767 15 H 0.000001 0.000000 0.002625 -0.000059 0.000062 -0.051238 16 H 0.000002 0.000000 -0.001467 0.000259 0.001593 -0.053872 13 14 15 16 1 C 0.000026 -0.000076 0.000001 -0.000001 2 H 0.000001 -0.000001 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000000 4 C 0.000417 -0.000053 0.000001 -0.000001 5 H 0.000346 0.000033 0.000000 0.000000 6 C -0.002308 0.002681 -0.000077 0.000015 7 H 0.001889 0.000018 0.000001 0.000002 8 H 0.000028 -0.000061 0.000000 0.000000 9 C -0.033591 -0.083174 0.002625 -0.001467 10 H 0.001063 -0.001209 -0.000059 0.000259 11 H 0.001740 -0.000341 0.000062 0.001593 12 C 0.398443 0.541767 -0.051238 -0.053872 13 H 0.450359 -0.038779 -0.001309 0.001994 14 C -0.038779 5.207441 0.393966 0.400138 15 H -0.001309 0.393966 0.466312 -0.018978 16 H 0.001994 0.400138 -0.018978 0.462335 Mulliken atomic charges: 1 1 C -0.419877 2 H 0.204602 3 H 0.210991 4 C -0.215624 5 H 0.225390 6 C -0.466303 7 H 0.217401 8 H 0.226494 9 C -0.435673 10 H 0.226963 11 H 0.230842 12 C -0.219218 13 H 0.219682 14 C -0.422351 15 H 0.208694 16 H 0.207985 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004284 4 C 0.009767 6 C -0.022408 9 C 0.022132 12 C 0.000464 14 C -0.005671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 751.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0163 Y= 0.3213 Z= 0.0526 Tot= 0.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3875 YY= -39.0272 ZZ= -36.4434 XY= 0.3824 XZ= -1.0654 YZ= -0.6964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4348 YY= -0.0745 ZZ= 2.5093 XY= 0.3824 XZ= -1.0654 YZ= -0.6964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6451 YYY= 1.7543 ZZZ= 0.7968 XYY= 2.1071 XXY= -8.3022 XXZ= -4.0015 XZZ= -1.2956 YZZ= -0.5211 YYZ= 0.6926 XYZ= -0.9056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.3402 YYYY= -209.0590 ZZZZ= -107.4142 XXXY= 10.6490 XXXZ= -13.9770 YYYX= -6.2635 YYYZ= -3.5806 ZZZX= -1.7808 ZZZY= -0.0343 XXYY= -142.6910 XXZZ= -131.8119 YYZZ= -53.4328 XXYZ= -3.5053 YYXZ= 0.3587 ZZXY= 2.3202 N-N= 2.177281796638D+02 E-N=-9.735845058446D+02 KE= 2.311223926974D+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 0.026803842 0.020100134 -0.043692414 2 1 -0.003637807 -0.002338302 0.003289412 3 1 -0.001768023 -0.002263281 0.005048551 4 6 -0.028897580 -0.005184789 0.046080479 5 1 0.002690664 0.001092310 -0.002358985 6 6 0.002306644 -0.025366694 -0.000847206 7 1 -0.000581742 0.007676268 -0.007819705 8 1 -0.007585964 0.004953602 0.003712370 9 6 0.001957152 -0.008249156 -0.030282725 10 1 0.004201409 0.010898141 0.002606357 11 1 0.000795379 -0.003338789 0.007471392 12 6 0.038495928 -0.021066025 0.042281290 13 1 -0.002792704 0.003406013 -0.002267470 14 6 -0.040196110 0.025396135 -0.027352423 15 1 0.004555686 -0.002278331 0.002813614 16 1 0.003653226 -0.003437236 0.001317463 ------------------------------------------------------------------- Cartesian Forces: Max 0.046080479 RMS 0.017658330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043657913 RMS 0.009066184 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532833 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.48010009D-02 EMin= 2.36824126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06148405 RMS(Int)= 0.00140725 Iteration 2 RMS(Cart)= 0.00224665 RMS(Int)= 0.00013505 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00013504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00244 0.00000 0.00629 0.00629 2.02830 R2 2.02201 0.00194 0.00000 0.00501 0.00501 2.02702 R3 2.56096 -0.04366 0.00000 -0.07879 -0.07879 2.48217 R4 2.02201 0.00203 0.00000 0.00525 0.00525 2.02725 R5 2.91018 -0.01031 0.00000 -0.03437 -0.03437 2.87581 R6 2.02201 0.01054 0.00000 0.02724 0.02724 2.04925 R7 2.02201 0.00937 0.00000 0.02421 0.02421 2.04622 R8 2.91018 0.00840 0.00000 0.02800 0.02800 2.93818 R9 2.02201 0.01193 0.00000 0.03082 0.03082 2.05283 R10 2.02201 0.00813 0.00000 0.02099 0.02099 2.04300 R11 2.91018 -0.00916 0.00000 -0.03054 -0.03054 2.87964 R12 2.02201 0.00281 0.00000 0.00725 0.00725 2.02926 R13 2.56096 -0.04339 0.00000 -0.07831 -0.07831 2.48264 R14 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 R15 2.02201 0.00201 0.00000 0.00519 0.00519 2.02720 A1 2.09440 -0.00680 0.00000 -0.03890 -0.03890 2.05549 A2 2.09440 0.00278 0.00000 0.01591 0.01590 2.11030 A3 2.09440 0.00402 0.00000 0.02299 0.02299 2.11739 A4 2.09440 -0.00312 0.00000 -0.00890 -0.00899 2.08540 A5 2.09440 0.01223 0.00000 0.05208 0.05199 2.14639 A6 2.09440 -0.00911 0.00000 -0.04318 -0.04326 2.05114 A7 1.91063 -0.00001 0.00000 0.01046 0.01038 1.92102 A8 1.91063 -0.00391 0.00000 -0.02085 -0.02116 1.88947 A9 1.91063 0.00690 0.00000 0.03595 0.03574 1.94638 A10 1.91063 -0.00064 0.00000 -0.02433 -0.02435 1.88629 A11 1.91063 -0.00310 0.00000 -0.01316 -0.01344 1.89719 A12 1.91063 0.00076 0.00000 0.01193 0.01201 1.92264 A13 1.91063 -0.00222 0.00000 -0.00283 -0.00292 1.90772 A14 1.91063 -0.00331 0.00000 -0.01174 -0.01180 1.89883 A15 1.91063 0.01213 0.00000 0.05744 0.05729 1.96792 A16 1.91063 0.00098 0.00000 -0.01483 -0.01512 1.89551 A17 1.91063 -0.00414 0.00000 -0.01593 -0.01634 1.89429 A18 1.91063 -0.00344 0.00000 -0.01211 -0.01228 1.89836 A19 2.09440 -0.01170 0.00000 -0.05550 -0.05554 2.03886 A20 2.09440 0.01561 0.00000 0.06649 0.06645 2.16084 A21 2.09440 -0.00392 0.00000 -0.01099 -0.01103 2.08337 A22 2.09440 0.00409 0.00000 0.02337 0.02337 2.11776 A23 2.09440 0.00272 0.00000 0.01553 0.01553 2.10992 A24 2.09440 -0.00680 0.00000 -0.03891 -0.03891 2.05548 D1 3.14159 0.00060 0.00000 0.01014 0.01000 -3.13159 D2 0.00000 0.00127 0.00000 0.03477 0.03491 0.03491 D3 0.00000 0.00068 0.00000 0.01202 0.01188 0.01188 D4 3.14159 0.00134 0.00000 0.03665 0.03679 -3.10481 D5 -2.61799 0.00157 0.00000 0.04497 0.04520 -2.57280 D6 -0.52360 -0.00161 0.00000 0.00881 0.00904 -0.51456 D7 1.57080 0.00116 0.00000 0.03267 0.03250 1.60329 D8 0.52360 0.00224 0.00000 0.06961 0.06964 0.59324 D9 2.61799 -0.00094 0.00000 0.03344 0.03348 2.65148 D10 -1.57080 0.00182 0.00000 0.05730 0.05694 -1.51385 D11 -3.14159 0.00226 0.00000 0.04428 0.04420 -3.09739 D12 -1.04720 0.00007 0.00000 0.01720 0.01704 -1.03015 D13 1.04720 0.00126 0.00000 0.03035 0.03011 1.07731 D14 1.04720 -0.00005 0.00000 0.01751 0.01762 1.06482 D15 3.14159 -0.00224 0.00000 -0.00957 -0.00954 3.13205 D16 -1.04720 -0.00105 0.00000 0.00359 0.00353 -1.04367 D17 -1.04720 0.00216 0.00000 0.04806 0.04827 -0.99893 D18 1.04720 -0.00003 0.00000 0.02098 0.02111 1.06831 D19 3.14159 0.00117 0.00000 0.03414 0.03418 -3.10741 D20 0.52360 0.00134 0.00000 0.05876 0.05862 0.58222 D21 -2.61799 0.00088 0.00000 0.04188 0.04191 -2.57609 D22 -1.57080 -0.00083 0.00000 0.03681 0.03688 -1.53391 D23 1.57080 -0.00128 0.00000 0.01993 0.02017 1.59097 D24 2.61799 0.00262 0.00000 0.07214 0.07196 2.68996 D25 -0.52360 0.00216 0.00000 0.05527 0.05525 -0.46835 D26 -3.14159 0.00069 0.00000 0.01957 0.01969 -3.12190 D27 0.00000 0.00096 0.00000 0.02610 0.02622 0.02622 D28 0.00000 0.00024 0.00000 0.00269 0.00257 0.00257 D29 3.14159 0.00051 0.00000 0.00922 0.00910 -3.13249 Item Value Threshold Converged? Maximum Force 0.043658 0.000450 NO RMS Force 0.009066 0.000300 NO Maximum Displacement 0.227024 0.001800 NO RMS Displacement 0.061202 0.001200 NO Predicted change in Energy=-7.999636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607444 -1.918053 0.574108 2 1 0 -3.853485 -1.431853 1.498830 3 1 0 -3.953357 -2.923184 0.430434 4 6 0 -2.904277 -1.299774 -0.347078 5 1 0 -2.679305 -1.804160 -1.266770 6 6 0 -2.355194 0.107728 -0.164426 7 1 0 -2.335363 0.625873 -1.116838 8 1 0 -3.019856 0.647851 0.498122 9 6 0 -0.915227 0.086569 0.421664 10 1 0 -0.576477 1.106667 0.578896 11 1 0 -0.934970 -0.421255 1.375875 12 6 0 0.081487 -0.619876 -0.489152 13 1 0 -0.081421 -0.531075 -1.546839 14 6 0 1.116387 -1.300665 -0.051579 15 1 0 1.803982 -1.768143 -0.729706 16 1 0 1.297758 -1.411937 0.999854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073330 0.000000 3 H 1.072654 1.837257 0.000000 4 C 1.313506 2.079860 2.083400 0.000000 5 H 2.064762 3.027516 2.399151 1.072777 0.000000 6 C 2.493462 2.716912 3.477702 1.521813 2.230588 7 H 3.308934 3.657957 4.196160 2.150420 2.458828 8 H 2.633420 2.453879 3.691653 2.126256 3.040259 9 C 3.360027 3.478398 4.276555 2.543468 3.088306 10 H 4.282022 4.246074 5.259758 3.473764 4.037484 11 H 3.166284 3.090980 4.032886 2.760170 3.455243 12 C 4.052653 4.482787 4.736119 3.065490 3.103093 13 H 4.342231 4.931123 4.962226 3.162095 2.906577 14 C 4.804918 5.207746 5.344830 4.031509 4.017148 15 H 5.568297 6.089860 5.985565 4.746944 4.515484 16 H 4.949588 5.175392 5.493843 4.414058 4.594394 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 H 1.082810 1.754169 0.000000 9 C 1.554817 2.162087 2.179529 0.000000 10 H 2.171230 2.490051 2.487396 1.086312 0.000000 11 H 2.160878 3.044864 2.502037 1.081108 1.760181 12 C 2.563644 2.790527 3.492874 1.523840 2.134149 13 H 2.736637 2.569763 3.769103 2.225247 2.728741 14 C 3.748091 4.094008 4.605149 2.505162 3.009740 15 H 4.597519 4.797432 5.532992 3.487077 3.955194 16 H 4.124196 4.672539 4.810016 2.734434 3.167543 11 12 13 14 15 11 H 0.000000 12 C 2.133298 0.000000 13 H 3.046780 1.073838 0.000000 14 C 2.649350 1.313759 2.064659 0.000000 15 H 3.708023 2.084076 2.398497 1.072930 0.000000 16 H 2.471420 2.079379 3.027161 1.072748 1.836988 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 2.334145 -0.843734 -0.329199 2 1 0 2.601166 -0.365094 -1.252043 3 1 0 2.784029 -1.792443 -0.109787 4 6 0 1.482916 -0.283753 0.499732 5 1 0 1.239357 -0.778007 1.420190 6 6 0 0.787320 1.037423 0.205529 7 1 0 0.621016 1.583722 1.127404 8 1 0 1.438535 1.630900 -0.423901 9 6 0 -0.581967 0.816937 -0.497248 10 1 0 -1.025361 1.780876 -0.730263 11 1 0 -0.416830 0.280794 -1.421410 12 6 0 -1.563595 0.026584 0.359396 13 1 0 -1.507037 0.173576 1.421621 14 6 0 -2.466390 -0.792503 -0.130522 15 1 0 -3.150380 -1.316207 0.509064 16 1 0 -2.539064 -0.963832 -1.187004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8251561 1.9057955 1.6990604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4436432268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.688748015 A.U. after 12 cycles Convg = 0.2268D-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 -0.000718213 -0.000859955 -0.000982198 2 1 -0.001732452 -0.001870982 0.001929607 3 1 -0.001415512 -0.000112663 0.002081497 4 6 0.003140210 0.005486645 0.000462417 5 1 0.002500547 0.000117439 -0.001436169 6 6 0.001353816 -0.006648156 -0.002023907 7 1 -0.001075439 0.000787609 -0.000269856 8 1 0.002202470 0.002641461 0.001110137 9 6 0.000198787 -0.003136236 -0.006369500 10 1 -0.001629575 0.000784281 0.000422662 11 1 0.000051237 0.001282303 0.002356140 12 6 -0.004857085 0.002530508 0.003255956 13 1 -0.001041278 0.002322724 -0.001848166 14 6 -0.000958712 -0.000892937 -0.001079874 15 1 0.001419912 -0.000502251 0.001673318 16 1 0.002561288 -0.001929790 0.000717937 ------------------------------------------------------------------- Cartesian Forces: Max 0.006648156 RMS 0.002339312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005532443 RMS 0.001864783 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= -7.89D-03 DEPred=-8.00D-03 R= 9.86D-01 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5346D-01 Trust test= 9.86D-01 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.01240 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02699 0.03988 Eigenvalues --- 0.04088 0.05290 0.05323 0.09058 0.09241 Eigenvalues --- 0.12735 0.12790 0.14617 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16024 0.20904 0.21980 Eigenvalues --- 0.22001 0.22830 0.27833 0.28519 0.29052 Eigenvalues --- 0.36705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37471 Eigenvalues --- 0.53920 0.61966 RFO step: Lambda=-2.67485104D-03 EMin= 2.33872384D-03 Quartic linear search produced a step of 0.04720. Iteration 1 RMS(Cart)= 0.11541347 RMS(Int)= 0.00663246 Iteration 2 RMS(Cart)= 0.00899235 RMS(Int)= 0.00004137 Iteration 3 RMS(Cart)= 0.00003872 RMS(Int)= 0.00003287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02830 0.00121 0.00030 0.00358 0.00388 2.03218 R2 2.02702 0.00028 0.00024 0.00098 0.00122 2.02824 R3 2.48217 0.00553 -0.00372 0.00722 0.00350 2.48567 R4 2.02725 0.00170 0.00025 0.00488 0.00513 2.03238 R5 2.87581 -0.00344 -0.00162 -0.01366 -0.01529 2.86053 R6 2.04925 0.00059 0.00129 0.00274 0.00402 2.05327 R7 2.04622 0.00064 0.00114 0.00276 0.00390 2.05011 R8 2.93818 -0.00428 0.00132 -0.01416 -0.01284 2.92534 R9 2.05283 0.00029 0.00145 0.00205 0.00351 2.05634 R10 2.04300 0.00148 0.00099 0.00491 0.00590 2.04889 R11 2.87964 -0.00421 -0.00144 -0.01628 -0.01772 2.86192 R12 2.02926 0.00217 0.00034 0.00625 0.00659 2.03585 R13 2.48264 0.00454 -0.00370 0.00536 0.00166 2.48431 R14 2.02754 0.00007 0.00026 0.00042 0.00068 2.02823 R15 2.02720 0.00134 0.00025 0.00388 0.00412 2.03132 A1 2.05549 -0.00368 -0.00184 -0.02471 -0.02656 2.02894 A2 2.11030 0.00232 0.00075 0.01528 0.01601 2.12631 A3 2.11739 0.00136 0.00109 0.00945 0.01052 2.12791 A4 2.08540 0.00027 -0.00042 0.00402 0.00359 2.08900 A5 2.14639 0.00317 0.00245 0.01667 0.01912 2.16550 A6 2.05114 -0.00344 -0.00204 -0.02068 -0.02273 2.02841 A7 1.92102 0.00004 0.00049 0.00155 0.00203 1.92304 A8 1.88947 0.00272 -0.00100 0.02515 0.02416 1.91363 A9 1.94638 -0.00122 0.00169 -0.00267 -0.00097 1.94541 A10 1.88629 -0.00051 -0.00115 -0.00792 -0.00921 1.87707 A11 1.89719 0.00081 -0.00063 0.00033 -0.00035 1.89684 A12 1.92264 -0.00184 0.00057 -0.01673 -0.01620 1.90644 A13 1.90772 -0.00026 -0.00014 -0.01076 -0.01092 1.89680 A14 1.89883 0.00041 -0.00056 0.00211 0.00152 1.90035 A15 1.96792 -0.00253 0.00270 -0.00786 -0.00517 1.96274 A16 1.89551 -0.00089 -0.00071 -0.00978 -0.01059 1.88492 A17 1.89429 0.00147 -0.00077 0.00703 0.00619 1.90048 A18 1.89836 0.00184 -0.00058 0.01914 0.01853 1.91689 A19 2.03886 -0.00321 -0.00262 -0.02014 -0.02277 2.01608 A20 2.16084 0.00269 0.00314 0.01498 0.01810 2.17894 A21 2.08337 0.00051 -0.00052 0.00501 0.00446 2.08783 A22 2.11776 0.00098 0.00110 0.00708 0.00818 2.12594 A23 2.10992 0.00255 0.00073 0.01668 0.01741 2.12733 A24 2.05548 -0.00353 -0.00184 -0.02373 -0.02557 2.02991 D1 -3.13159 0.00000 0.00047 0.00077 0.00124 -3.13036 D2 0.03491 0.00004 0.00165 0.00083 0.00249 0.03739 D3 0.01188 -0.00028 0.00056 -0.00904 -0.00849 0.00339 D4 -3.10481 -0.00025 0.00174 -0.00898 -0.00724 -3.11204 D5 -2.57280 0.00053 0.00213 0.15001 0.15213 -2.42066 D6 -0.51456 0.00154 0.00043 0.15613 0.15658 -0.35799 D7 1.60329 0.00029 0.00153 0.15031 0.15185 1.75514 D8 0.59324 0.00052 0.00329 0.14975 0.15302 0.74626 D9 2.65148 0.00152 0.00158 0.15587 0.15746 2.80894 D10 -1.51385 0.00027 0.00269 0.15005 0.15273 -1.36112 D11 -3.09739 0.00001 0.00209 0.03535 0.03745 -3.05994 D12 -1.03015 -0.00097 0.00080 0.01857 0.01939 -1.01077 D13 1.07731 0.00000 0.00142 0.03910 0.04051 1.11782 D14 1.06482 0.00019 0.00083 0.03490 0.03577 1.10059 D15 3.13205 -0.00079 -0.00045 0.01812 0.01771 -3.13342 D16 -1.04367 0.00018 0.00017 0.03865 0.03883 -1.00484 D17 -0.99893 0.00140 0.00228 0.05404 0.05630 -0.94263 D18 1.06831 0.00041 0.00100 0.03726 0.03824 1.10655 D19 -3.10741 0.00139 0.00161 0.05780 0.05936 -3.04805 D20 0.58222 0.00055 0.00277 0.16208 0.16479 0.74701 D21 -2.57609 0.00041 0.00198 0.15170 0.15369 -2.42240 D22 -1.53391 0.00150 0.00174 0.17588 0.17762 -1.35629 D23 1.59097 0.00136 0.00095 0.16549 0.16652 1.75748 D24 2.68996 0.00071 0.00340 0.17289 0.17623 2.86619 D25 -0.46835 0.00056 0.00261 0.16250 0.16513 -0.30322 D26 -3.12190 0.00040 0.00093 0.01629 0.01727 -3.10463 D27 0.02622 0.00026 0.00124 0.01136 0.01265 0.03887 D28 0.00257 0.00022 0.00012 0.00543 0.00550 0.00808 D29 -3.13249 0.00007 0.00043 0.00050 0.00088 -3.13161 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.394375 0.001800 NO RMS Displacement 0.116319 0.001200 NO Predicted change in Energy=-1.836319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.665042 -1.912861 0.581799 2 1 0 -4.057523 -1.378746 1.428633 3 1 0 -3.983641 -2.932117 0.474185 4 6 0 -2.847315 -1.345325 -0.278082 5 1 0 -2.483549 -1.908715 -1.118881 6 6 0 -2.338141 0.074775 -0.153903 7 1 0 -2.338561 0.559537 -1.126314 8 1 0 -2.996345 0.642761 0.495026 9 6 0 -0.900362 0.112986 0.418553 10 1 0 -0.611686 1.151668 0.566578 11 1 0 -0.894545 -0.377403 1.385526 12 6 0 0.105629 -0.549432 -0.499480 13 1 0 -0.002296 -0.322380 -1.547063 14 6 0 1.084581 -1.331467 -0.101552 15 1 0 1.791287 -1.749492 -0.792763 16 1 0 1.220746 -1.589076 0.933133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075383 0.000000 3 H 1.073298 1.824661 0.000000 4 C 1.315359 2.092510 2.091662 0.000000 5 H 2.070810 3.041067 2.415675 1.075489 0.000000 6 C 2.500523 2.751984 3.484761 1.513725 2.210556 7 H 3.284806 3.638616 4.178460 2.146352 2.472518 8 H 2.643083 2.466619 3.708765 2.138315 3.062301 9 C 3.431349 3.634995 4.333861 2.530335 2.992901 10 H 4.326032 4.361185 5.296783 3.456366 3.963658 11 H 3.267914 3.317978 4.110915 2.741856 3.337949 12 C 4.152837 4.662319 4.831908 3.066323 2.989172 13 H 4.525195 5.139606 5.171777 3.278851 2.975973 14 C 4.833622 5.365159 5.346066 3.935881 3.754959 15 H 5.629177 6.267427 6.029391 4.684536 4.290213 16 H 4.909094 5.305647 5.394445 4.251538 4.246732 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 1.084873 1.751671 0.000000 9 C 1.548023 2.157415 2.163251 0.000000 10 H 2.158574 2.489698 2.439407 1.088166 0.000000 11 H 2.158304 3.045058 2.500257 1.084228 1.757482 12 C 2.545794 2.756228 3.468805 1.514464 2.131844 13 H 2.748600 2.532379 3.750461 2.204477 2.647953 14 C 3.700714 4.042763 4.572465 2.509373 3.080532 15 H 4.559416 4.743261 5.504789 3.490142 4.004849 16 H 4.076239 4.639669 4.791335 2.767834 3.317205 11 12 13 14 15 11 H 0.000000 12 C 2.140838 0.000000 13 H 3.065814 1.077325 0.000000 14 C 2.653032 1.314638 2.071005 0.000000 15 H 3.720385 2.089882 2.412998 1.073291 0.000000 16 H 2.479369 2.092063 3.041665 1.074931 1.824820 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 2.411618 -0.793708 -0.284185 2 1 0 2.822197 -0.230835 -1.103360 3 1 0 2.848510 -1.757401 -0.104214 4 6 0 1.434670 -0.323007 0.460248 5 1 0 1.056930 -0.911108 1.277637 6 6 0 0.758788 1.011394 0.228039 7 1 0 0.585925 1.513992 1.175716 8 1 0 1.404380 1.648520 -0.367133 9 6 0 -0.598062 0.840476 -0.497303 10 1 0 -1.003534 1.826549 -0.714927 11 1 0 -0.430378 0.331697 -1.439945 12 6 0 -1.603792 0.068719 0.331250 13 1 0 -1.645025 0.332427 1.374987 14 6 0 -2.419547 -0.848169 -0.140061 15 1 0 -3.137535 -1.342390 0.486190 16 1 0 -2.403519 -1.145685 -1.172874 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9031677 1.9046052 1.6835721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4836395493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690874247 A.U. after 13 cycles Convg = 0.2642D-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 -0.001701196 0.000075008 0.000312266 2 1 0.000248455 -0.000230390 -0.000059692 3 1 0.000061641 -0.000062543 -0.000011144 4 6 0.000716765 0.001899287 -0.000850924 5 1 0.001165568 -0.000166836 0.000765464 6 6 -0.001405026 -0.001224033 -0.000184392 7 1 -0.000829373 -0.000420812 0.000126463 8 1 0.000546580 -0.000253089 0.000025249 9 6 0.001462226 -0.001444383 -0.000304557 10 1 -0.000378798 -0.000378257 -0.000443236 11 1 0.000604820 0.000923184 -0.000088768 12 6 -0.001599863 0.002518719 0.000446948 13 1 0.000610387 0.000950633 0.000079607 14 6 0.000579826 -0.002057515 0.000535739 15 1 -0.000136800 -0.000374390 -0.000083433 16 1 0.000054787 0.000245417 -0.000265589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518719 RMS 0.000869144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001727887 RMS 0.000533052 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.13D-03 DEPred=-1.84D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.76D-01 DXNew= 8.4853D-01 1.7293D+00 Trust test= 1.16D+00 RLast= 5.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00241 0.01258 0.01282 Eigenvalues --- 0.02681 0.02681 0.02697 0.02737 0.03988 Eigenvalues --- 0.04066 0.05340 0.05404 0.09076 0.09486 Eigenvalues --- 0.12693 0.12914 0.15632 0.15997 0.16000 Eigenvalues --- 0.16000 0.16011 0.16199 0.20859 0.21961 Eigenvalues --- 0.22002 0.22725 0.27376 0.28519 0.30340 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37600 Eigenvalues --- 0.53965 0.61284 RFO step: Lambda=-1.38540110D-03 EMin= 1.34154089D-03 Quartic linear search produced a step of 0.88126. Iteration 1 RMS(Cart)= 0.13942443 RMS(Int)= 0.03840671 Iteration 2 RMS(Cart)= 0.06458478 RMS(Int)= 0.00180414 Iteration 3 RMS(Cart)= 0.00234903 RMS(Int)= 0.00004211 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00004207 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 -0.00025 0.00342 -0.00278 0.00063 2.03281 R2 2.02824 0.00004 0.00107 -0.00025 0.00082 2.02906 R3 2.48567 0.00112 0.00309 -0.00113 0.00196 2.48763 R4 2.03238 -0.00012 0.00452 -0.00286 0.00166 2.03404 R5 2.86053 -0.00160 -0.01347 -0.00246 -0.01593 2.84460 R6 2.05327 -0.00030 0.00355 -0.00235 0.00119 2.05446 R7 2.05011 -0.00045 0.00344 -0.00303 0.00041 2.05052 R8 2.92534 0.00108 -0.01131 0.01330 0.00199 2.92733 R9 2.05634 -0.00052 0.00309 -0.00292 0.00017 2.05651 R10 2.04889 -0.00049 0.00520 -0.00431 0.00088 2.04978 R11 2.86192 -0.00132 -0.01562 0.00043 -0.01518 2.84674 R12 2.03585 0.00006 0.00581 -0.00276 0.00305 2.03890 R13 2.48431 0.00173 0.00146 0.00160 0.00306 2.48737 R14 2.02823 0.00011 0.00060 0.00032 0.00092 2.02914 R15 2.03132 -0.00031 0.00363 -0.00318 0.00046 2.03178 A1 2.02894 0.00000 -0.02340 0.01210 -0.01133 2.01761 A2 2.12631 0.00010 0.01411 -0.00654 0.00754 2.13386 A3 2.12791 -0.00010 0.00927 -0.00544 0.00381 2.13171 A4 2.08900 0.00009 0.00317 -0.00089 0.00223 2.09123 A5 2.16550 0.00036 0.01685 -0.00530 0.01150 2.17701 A6 2.02841 -0.00046 -0.02003 0.00580 -0.01427 2.01414 A7 1.92304 -0.00033 0.00179 -0.00874 -0.00695 1.91609 A8 1.91363 0.00011 0.02129 -0.01054 0.01077 1.92440 A9 1.94541 -0.00022 -0.00085 -0.00011 -0.00095 1.94445 A10 1.87707 -0.00005 -0.00812 0.00438 -0.00384 1.87323 A11 1.89684 0.00030 -0.00031 0.00184 0.00149 1.89833 A12 1.90644 0.00020 -0.01427 0.01362 -0.00070 1.90575 A13 1.89680 0.00036 -0.00962 0.00807 -0.00157 1.89523 A14 1.90035 0.00017 0.00134 0.00160 0.00291 1.90326 A15 1.96274 -0.00060 -0.00456 0.00054 -0.00404 1.95871 A16 1.88492 -0.00024 -0.00934 0.00178 -0.00762 1.87730 A17 1.90048 -0.00003 0.00545 -0.00666 -0.00127 1.89921 A18 1.91689 0.00035 0.01633 -0.00513 0.01119 1.92808 A19 2.01608 -0.00026 -0.02007 0.00765 -0.01256 2.00352 A20 2.17894 0.00035 0.01595 -0.00410 0.01171 2.19065 A21 2.08783 -0.00008 0.00393 -0.00262 0.00118 2.08901 A22 2.12594 0.00008 0.00721 -0.00256 0.00464 2.13058 A23 2.12733 -0.00007 0.01534 -0.00889 0.00644 2.13377 A24 2.02991 -0.00001 -0.02254 0.01143 -0.01111 2.01879 D1 -3.13036 -0.00028 0.00109 -0.02070 -0.01966 3.13317 D2 0.03739 -0.00012 0.00219 -0.00269 -0.00045 0.03695 D3 0.00339 -0.00003 -0.00748 -0.00108 -0.00861 -0.00522 D4 -3.11204 0.00013 -0.00638 0.01693 0.01060 -3.10145 D5 -2.42066 0.00064 0.13407 0.11653 0.25063 -2.17004 D6 -0.35799 0.00045 0.13799 0.11023 0.24824 -0.10974 D7 1.75514 0.00063 0.13382 0.12019 0.25405 2.00919 D8 0.74626 0.00080 0.13485 0.13406 0.26887 1.01513 D9 2.80894 0.00060 0.13876 0.12776 0.26648 3.07542 D10 -1.36112 0.00078 0.13459 0.13772 0.27229 -1.08883 D11 -3.05994 -0.00013 0.03300 -0.00247 0.03054 -3.02940 D12 -1.01077 -0.00011 0.01709 0.00507 0.02218 -0.98859 D13 1.11782 0.00006 0.03570 0.00006 0.03575 1.15357 D14 1.10059 0.00022 0.03152 0.00728 0.03884 1.13942 D15 -3.13342 0.00023 0.01561 0.01483 0.03048 -3.10295 D16 -1.00484 0.00040 0.03422 0.00981 0.04404 -0.96079 D17 -0.94263 0.00000 0.04961 -0.00660 0.04298 -0.89965 D18 1.10655 0.00002 0.03370 0.00095 0.03462 1.14117 D19 -3.04805 0.00019 0.05231 -0.00407 0.04819 -2.99986 D20 0.74701 0.00061 0.14523 0.14053 0.28575 1.03276 D21 -2.42240 0.00090 0.13544 0.17985 0.31525 -2.10715 D22 -1.35629 0.00057 0.15653 0.13458 0.29115 -1.06514 D23 1.75748 0.00086 0.14674 0.17389 0.32065 2.07813 D24 2.86619 0.00067 0.15531 0.13933 0.29464 -3.12235 D25 -0.30322 0.00096 0.14552 0.17864 0.32414 0.02092 D26 -3.10463 -0.00048 0.01522 -0.04552 -0.03032 -3.13495 D27 0.03887 -0.00032 0.01115 -0.03337 -0.02225 0.01662 D28 0.00808 -0.00019 0.00485 -0.00455 0.00032 0.00840 D29 -3.13161 -0.00002 0.00078 0.00759 0.00839 -3.12322 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.598739 0.001800 NO RMS Displacement 0.196885 0.001200 NO Predicted change in Energy=-1.887993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.715345 -1.917894 0.567913 2 1 0 -4.311484 -1.318829 1.233429 3 1 0 -3.962772 -2.962255 0.536445 4 6 0 -2.743763 -1.406232 -0.158122 5 1 0 -2.166710 -2.043694 -0.805591 6 6 0 -2.315393 0.036404 -0.123236 7 1 0 -2.358917 0.457508 -1.124599 8 1 0 -2.990482 0.613864 0.499834 9 6 0 -0.871281 0.184528 0.417351 10 1 0 -0.650428 1.244047 0.531131 11 1 0 -0.813116 -0.269367 1.400793 12 6 0 0.148686 -0.427914 -0.506723 13 1 0 0.164031 -0.012804 -1.502496 14 6 0 0.983493 -1.395258 -0.190683 15 1 0 1.694194 -1.787423 -0.893611 16 1 0 0.992524 -1.849970 0.783560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075719 0.000000 3 H 1.073732 1.818855 0.000000 4 C 1.316395 2.098047 2.095140 0.000000 5 H 2.073792 3.046816 2.422944 1.076366 0.000000 6 C 2.501367 2.767955 3.484393 1.505297 2.194202 7 H 3.216680 3.539518 4.126281 2.134411 2.528778 8 H 2.634361 2.453265 3.706118 2.138823 3.073328 9 C 3.539992 3.842012 4.412906 2.523465 2.852839 10 H 4.403742 4.523813 5.353936 3.446897 3.859427 11 H 3.440096 3.656221 4.233092 2.729483 3.138244 12 C 4.278506 4.869802 4.941171 3.073254 2.839211 13 H 4.792235 5.405665 5.466904 3.493458 3.168996 14 C 4.788288 5.483678 5.239249 3.727415 3.274501 15 H 5.605015 6.388431 5.952021 4.514612 3.870401 16 H 4.713295 5.349485 5.084604 3.878597 3.541707 6 7 8 9 10 6 C 0.000000 7 H 1.087176 0.000000 8 H 1.085090 1.749887 0.000000 9 C 1.549074 2.159904 2.163827 0.000000 10 H 2.158403 2.505797 2.423626 1.088257 0.000000 11 H 2.161711 3.048844 2.516495 1.084694 1.753055 12 C 2.536599 2.730167 3.457287 1.506429 2.123953 13 H 2.837661 2.594083 3.788534 2.190119 2.525600 14 C 3.596784 3.934037 4.506203 2.511099 3.186950 15 H 4.471757 4.639050 5.445554 3.491257 4.088637 16 H 3.914460 4.494183 4.692048 2.783354 3.512258 11 12 13 14 15 11 H 0.000000 12 C 2.142152 0.000000 13 H 3.074040 1.078941 0.000000 14 C 2.651081 1.316260 2.074500 0.000000 15 H 3.722282 2.094408 2.421036 1.073776 0.000000 16 H 2.477826 2.097413 3.047562 1.075172 1.819108 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 2.492180 -0.721773 -0.205666 2 1 0 3.075752 -0.028635 -0.785470 3 1 0 2.893915 -1.714424 -0.127227 4 6 0 1.358143 -0.377954 0.367610 5 1 0 0.801854 -1.105793 0.932728 6 6 0 0.717373 0.979515 0.255326 7 1 0 0.549894 1.390603 1.247752 8 1 0 1.375396 1.663263 -0.270901 9 6 0 -0.639349 0.904591 -0.488531 10 1 0 -1.005700 1.917348 -0.644783 11 1 0 -0.483581 0.458610 -1.464953 12 6 0 -1.672008 0.128500 0.286471 13 1 0 -1.895258 0.524462 1.264984 14 6 0 -2.289928 -0.954530 -0.135148 15 1 0 -3.023390 -1.461840 0.462903 16 1 0 -2.087345 -1.393685 -1.095407 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8855085 1.9490532 1.6778071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9045763541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692455797 A.U. after 13 cycles Convg = 0.3620D-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 -0.001432703 0.000018971 0.000902822 2 1 0.000994932 0.000609595 -0.000493409 3 1 0.000431808 0.000047310 -0.001242824 4 6 0.000366980 -0.002716065 0.001123737 5 1 -0.000684365 0.000319878 0.000544228 6 6 -0.001616488 0.002148812 -0.001414493 7 1 0.000166682 0.000043177 -0.000072660 8 1 -0.000016004 -0.001012156 0.000017684 9 6 0.001290404 0.001189370 0.003429666 10 1 -0.000492717 -0.000573024 -0.000382668 11 1 0.000263518 -0.000161640 -0.000755178 12 6 0.000632145 0.000188868 -0.002516007 13 1 0.001018731 -0.000352513 0.000905922 14 6 0.000052347 -0.001982358 0.000406584 15 1 -0.000471671 0.000702335 -0.000675793 16 1 -0.000503600 0.001529441 0.000222390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429666 RMS 0.001108917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001941176 RMS 0.000687119 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.58D-03 DEPred=-1.89D-03 R= 8.38D-01 SS= 1.41D+00 RLast= 9.92D-01 DXNew= 1.4270D+00 2.9749D+00 Trust test= 8.38D-01 RLast= 9.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00182 0.00237 0.00250 0.01277 0.01342 Eigenvalues --- 0.02681 0.02685 0.02707 0.02768 0.03989 Eigenvalues --- 0.04087 0.05353 0.05408 0.09055 0.09472 Eigenvalues --- 0.12744 0.12927 0.15829 0.15999 0.16000 Eigenvalues --- 0.16001 0.16016 0.16487 0.21055 0.21986 Eigenvalues --- 0.22071 0.22680 0.27701 0.28535 0.30290 Eigenvalues --- 0.37144 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37282 0.37606 Eigenvalues --- 0.53962 0.61604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.51160590D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15040 -0.15040 Iteration 1 RMS(Cart)= 0.08021802 RMS(Int)= 0.00290364 Iteration 2 RMS(Cart)= 0.00475107 RMS(Int)= 0.00007222 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.00007175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03281 -0.00052 0.00010 -0.00137 -0.00127 2.03154 R2 2.02906 -0.00011 0.00012 -0.00036 -0.00023 2.02883 R3 2.48763 -0.00072 0.00029 -0.00022 0.00008 2.48770 R4 2.03404 -0.00088 0.00025 -0.00245 -0.00220 2.03184 R5 2.84460 0.00172 -0.00240 0.00722 0.00483 2.84943 R6 2.05446 0.00008 0.00018 0.00015 0.00033 2.05479 R7 2.05052 -0.00052 0.00006 -0.00160 -0.00154 2.04898 R8 2.92733 0.00194 0.00030 0.00606 0.00636 2.93368 R9 2.05651 -0.00070 0.00003 -0.00227 -0.00224 2.05427 R10 2.04978 -0.00060 0.00013 -0.00166 -0.00153 2.04825 R11 2.84674 0.00147 -0.00228 0.00588 0.00360 2.85034 R12 2.03890 -0.00096 0.00046 -0.00267 -0.00221 2.03669 R13 2.48737 -0.00078 0.00046 -0.00062 -0.00016 2.48721 R14 2.02914 -0.00013 0.00014 -0.00048 -0.00034 2.02881 R15 2.03178 -0.00045 0.00007 -0.00110 -0.00103 2.03075 A1 2.01761 0.00155 -0.00170 0.00996 0.00822 2.02582 A2 2.13386 -0.00078 0.00113 -0.00485 -0.00376 2.13010 A3 2.13171 -0.00077 0.00057 -0.00506 -0.00454 2.12718 A4 2.09123 0.00003 0.00034 0.00064 0.00066 2.09189 A5 2.17701 -0.00062 0.00173 -0.00261 -0.00120 2.17580 A6 2.01414 0.00061 -0.00215 0.00382 0.00135 2.01549 A7 1.91609 0.00011 -0.00105 0.00435 0.00330 1.91939 A8 1.92440 -0.00103 0.00162 -0.00977 -0.00815 1.91625 A9 1.94445 0.00090 -0.00014 0.00381 0.00366 1.94811 A10 1.87323 0.00031 -0.00058 0.00272 0.00215 1.87538 A11 1.89833 -0.00054 0.00022 -0.00118 -0.00096 1.89737 A12 1.90575 0.00025 -0.00010 0.00012 0.00001 1.90576 A13 1.89523 -0.00015 -0.00024 -0.00261 -0.00285 1.89238 A14 1.90326 0.00027 0.00044 0.00173 0.00217 1.90543 A15 1.95871 -0.00037 -0.00061 -0.00398 -0.00459 1.95412 A16 1.87730 0.00018 -0.00115 0.00454 0.00340 1.88070 A17 1.89921 0.00024 -0.00019 0.00225 0.00204 1.90125 A18 1.92808 -0.00015 0.00168 -0.00160 0.00008 1.92816 A19 2.00352 0.00146 -0.00189 0.00869 0.00678 2.01030 A20 2.19065 -0.00140 0.00176 -0.00741 -0.00567 2.18498 A21 2.08901 -0.00006 0.00018 -0.00127 -0.00111 2.08790 A22 2.13058 -0.00053 0.00070 -0.00363 -0.00303 2.12755 A23 2.13377 -0.00111 0.00097 -0.00698 -0.00611 2.12767 A24 2.01879 0.00165 -0.00167 0.01083 0.00907 2.02786 D1 3.13317 0.00013 -0.00296 0.02079 0.01783 -3.13219 D2 0.03695 -0.00043 -0.00007 -0.03116 -0.03122 0.00573 D3 -0.00522 -0.00027 -0.00130 0.00125 -0.00006 -0.00528 D4 -3.10145 -0.00084 0.00159 -0.05071 -0.04910 3.13264 D5 -2.17004 0.00049 0.03769 0.08706 0.12477 -2.04526 D6 -0.10974 0.00030 0.03734 0.08714 0.12448 0.01474 D7 2.00919 0.00051 0.03821 0.08316 0.12137 2.13056 D8 1.01513 -0.00004 0.04044 0.03723 0.07767 1.09280 D9 3.07542 -0.00023 0.04008 0.03731 0.07738 -3.13039 D10 -1.08883 -0.00002 0.04095 0.03333 0.07427 -1.01456 D11 -3.02940 0.00028 0.00459 0.05076 0.05535 -2.97405 D12 -0.98859 0.00056 0.00334 0.05568 0.05902 -0.92957 D13 1.15357 0.00032 0.00538 0.05219 0.05756 1.21113 D14 1.13942 -0.00006 0.00584 0.04369 0.04954 1.18896 D15 -3.10295 0.00022 0.00458 0.04862 0.05320 -3.04974 D16 -0.96079 -0.00003 0.00662 0.04513 0.05175 -0.90904 D17 -0.89965 -0.00026 0.00646 0.04104 0.04751 -0.85214 D18 1.14117 0.00002 0.00521 0.04596 0.05117 1.19234 D19 -2.99986 -0.00023 0.00725 0.04248 0.04972 -2.95015 D20 1.03276 0.00009 0.04298 0.04567 0.08866 1.12142 D21 -2.10715 0.00003 0.04741 0.03513 0.08253 -2.02462 D22 -1.06514 0.00035 0.04379 0.04994 0.09374 -0.97140 D23 2.07813 0.00028 0.04823 0.03940 0.08761 2.16574 D24 -3.12235 0.00008 0.04431 0.04399 0.08832 -3.03403 D25 0.02092 0.00001 0.04875 0.03345 0.08219 0.10311 D26 -3.13495 -0.00001 -0.00456 0.00617 0.00159 -3.13336 D27 0.01662 -0.00062 -0.00335 -0.02115 -0.02452 -0.00790 D28 0.00840 -0.00008 0.00005 -0.00486 -0.00480 0.00360 D29 -3.12322 -0.00069 0.00126 -0.03218 -0.03090 3.12907 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.306427 0.001800 NO RMS Displacement 0.079482 0.001200 NO Predicted change in Energy=-2.362884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.767832 -1.908583 0.563964 2 1 0 -4.419506 -1.266639 1.128724 3 1 0 -4.030031 -2.949535 0.546465 4 6 0 -2.718765 -1.444920 -0.082163 5 1 0 -2.095455 -2.117616 -0.643437 6 6 0 -2.299591 0.003234 -0.109716 7 1 0 -2.347614 0.384509 -1.126893 8 1 0 -2.981277 0.594294 0.491620 9 6 0 -0.854092 0.190533 0.424624 10 1 0 -0.666888 1.254754 0.543422 11 1 0 -0.773451 -0.270435 1.402280 12 6 0 0.174310 -0.385226 -0.516630 13 1 0 0.231235 0.092085 -1.481266 14 6 0 0.976772 -1.391143 -0.240036 15 1 0 1.696316 -1.754436 -0.949181 16 1 0 0.959108 -1.886165 0.713619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075047 0.000000 3 H 1.073609 1.822870 0.000000 4 C 1.316436 2.095364 2.092477 0.000000 5 H 2.073248 3.043999 2.418789 1.075204 0.000000 6 C 2.502922 2.764119 3.484801 1.507851 2.196482 7 H 3.183439 3.479488 4.092249 2.139164 2.560847 8 H 2.624556 2.436694 3.696163 2.134604 3.070422 9 C 3.593825 3.915518 4.467825 2.531510 2.830068 10 H 4.429782 4.558744 5.383938 3.448158 3.849976 11 H 3.514629 3.789588 4.302942 2.714265 3.056915 12 C 4.362199 4.958551 5.038088 3.111526 2.858161 13 H 4.917130 5.503414 5.614404 3.608652 3.316356 14 C 4.839982 5.568557 5.302381 3.699299 3.182620 15 H 5.671885 6.477570 6.037902 4.510040 3.821375 16 H 4.729362 5.430066 5.103940 3.788762 3.350452 6 7 8 9 10 6 C 0.000000 7 H 1.087348 0.000000 8 H 1.084276 1.750750 0.000000 9 C 1.552438 2.162276 2.166201 0.000000 10 H 2.158381 2.524306 2.407340 1.087072 0.000000 11 H 2.165671 3.050190 2.539991 1.083885 1.753623 12 C 2.537058 2.706476 3.454527 1.508333 2.126231 13 H 2.879952 2.619456 3.803252 2.195459 2.501557 14 C 3.563120 3.871820 4.488144 2.509090 3.211884 15 H 4.445377 4.578213 5.428841 3.489244 4.107046 16 H 3.855753 4.413372 4.661395 2.771983 3.540933 11 12 13 14 15 11 H 0.000000 12 C 2.143278 0.000000 13 H 3.075004 1.077770 0.000000 14 C 2.648862 1.316175 2.072786 0.000000 15 H 3.719056 2.092448 2.416447 1.073598 0.000000 16 H 2.467103 2.093380 3.043155 1.074624 1.823659 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 2.553272 -0.670547 -0.173356 2 1 0 3.166576 0.087701 -0.625730 3 1 0 2.981499 -1.653564 -0.119175 4 6 0 1.353945 -0.407530 0.301451 5 1 0 0.773981 -1.191273 0.754720 6 6 0 0.697219 0.949399 0.268756 7 1 0 0.522444 1.301962 1.282403 8 1 0 1.353979 1.663600 -0.215226 9 6 0 -0.658971 0.910427 -0.485759 10 1 0 -1.002468 1.931938 -0.628067 11 1 0 -0.508605 0.472688 -1.465851 12 6 0 -1.708354 0.143318 0.279359 13 1 0 -1.993383 0.574726 1.224998 14 6 0 -2.277009 -0.972895 -0.124396 15 1 0 -3.025723 -1.472191 0.461048 16 1 0 -2.028907 -1.428616 -1.065449 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0804992 1.9190026 1.6516988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5839011528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692600632 A.U. after 11 cycles Convg = 0.5487D-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 -0.000680518 0.000319248 -0.000258927 2 1 0.000451167 0.000106811 0.000153420 3 1 0.000637699 -0.000080286 0.000278991 4 6 -0.001297726 -0.000274655 -0.002026770 5 1 0.000397262 -0.000074591 0.000499643 6 6 0.000162194 0.000305887 0.001090129 7 1 -0.000025488 -0.000566802 0.000036894 8 1 -0.000306446 -0.000148195 0.000063340 9 6 0.000282663 0.000930302 0.000628361 10 1 0.000050232 -0.000206936 -0.000032341 11 1 0.000089797 -0.000146965 -0.000274680 12 6 0.000455284 0.000629308 -0.000491174 13 1 -0.000351052 -0.000585790 0.000101561 14 6 0.001079356 -0.000132172 0.000596845 15 1 -0.000424333 -0.000072073 -0.000279846 16 1 -0.000520093 -0.000003090 -0.000085445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026770 RMS 0.000545556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000802648 RMS 0.000314470 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.45D-04 DEPred=-2.36D-04 R= 6.13D-01 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.4000D+00 1.1226D+00 Trust test= 6.13D-01 RLast= 3.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00199 0.00246 0.00259 0.01268 0.01564 Eigenvalues --- 0.02643 0.02682 0.02700 0.03199 0.04007 Eigenvalues --- 0.04353 0.05336 0.05381 0.09026 0.09533 Eigenvalues --- 0.12586 0.12986 0.14999 0.15919 0.16000 Eigenvalues --- 0.16000 0.16005 0.16050 0.20666 0.21731 Eigenvalues --- 0.22031 0.22678 0.27447 0.28523 0.29755 Eigenvalues --- 0.36950 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37288 0.37497 Eigenvalues --- 0.54013 0.61299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.56250315D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71020 0.30370 -0.01390 Iteration 1 RMS(Cart)= 0.02226764 RMS(Int)= 0.00024217 Iteration 2 RMS(Cart)= 0.00028005 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03154 -0.00013 0.00038 -0.00070 -0.00032 2.03122 R2 2.02883 -0.00008 0.00008 -0.00032 -0.00024 2.02859 R3 2.48770 -0.00036 0.00000 -0.00015 -0.00014 2.48756 R4 2.03184 0.00002 0.00066 -0.00086 -0.00020 2.03164 R5 2.84943 0.00012 -0.00162 0.00357 0.00195 2.85138 R6 2.05479 -0.00023 -0.00008 -0.00039 -0.00047 2.05432 R7 2.04898 0.00015 0.00045 -0.00034 0.00011 2.04910 R8 2.93368 0.00072 -0.00181 0.00350 0.00169 2.93537 R9 2.05427 -0.00020 0.00065 -0.00131 -0.00065 2.05361 R10 2.04825 -0.00018 0.00046 -0.00091 -0.00045 2.04779 R11 2.85034 0.00032 -0.00125 0.00338 0.00212 2.85246 R12 2.03669 -0.00037 0.00068 -0.00171 -0.00102 2.03567 R13 2.48721 0.00029 0.00009 0.00040 0.00049 2.48770 R14 2.02881 -0.00008 0.00011 -0.00038 -0.00027 2.02853 R15 2.03075 -0.00007 0.00031 -0.00045 -0.00014 2.03061 A1 2.02582 0.00044 -0.00254 0.00568 0.00311 2.02893 A2 2.13010 -0.00016 0.00120 -0.00244 -0.00128 2.12882 A3 2.12718 -0.00027 0.00137 -0.00309 -0.00175 2.12543 A4 2.09189 0.00023 -0.00016 0.00084 0.00069 2.09258 A5 2.17580 -0.00037 0.00051 -0.00246 -0.00194 2.17386 A6 2.01549 0.00015 -0.00059 0.00165 0.00108 2.01657 A7 1.91939 -0.00067 -0.00105 -0.00347 -0.00453 1.91487 A8 1.91625 -0.00021 0.00251 -0.00282 -0.00032 1.91593 A9 1.94811 0.00070 -0.00107 0.00357 0.00249 1.95061 A10 1.87538 0.00019 -0.00068 0.00199 0.00132 1.87669 A11 1.89737 -0.00006 0.00030 -0.00146 -0.00115 1.89622 A12 1.90576 0.00004 -0.00001 0.00218 0.00217 1.90793 A13 1.89238 0.00013 0.00080 0.00016 0.00097 1.89335 A14 1.90543 0.00022 -0.00059 0.00061 0.00002 1.90545 A15 1.95412 -0.00041 0.00127 -0.00356 -0.00229 1.95183 A16 1.88070 0.00000 -0.00109 0.00292 0.00183 1.88253 A17 1.90125 0.00025 -0.00061 0.00335 0.00275 1.90400 A18 1.92816 -0.00017 0.00013 -0.00317 -0.00304 1.92512 A19 2.01030 0.00032 -0.00214 0.00461 0.00245 2.01275 A20 2.18498 -0.00046 0.00181 -0.00463 -0.00285 2.18213 A21 2.08790 0.00014 0.00034 0.00006 0.00037 2.08827 A22 2.12755 -0.00011 0.00094 -0.00199 -0.00105 2.12650 A23 2.12767 -0.00029 0.00186 -0.00383 -0.00197 2.12570 A24 2.02786 0.00042 -0.00278 0.00590 0.00312 2.03098 D1 -3.13219 -0.00060 -0.00544 -0.01482 -0.02026 3.13074 D2 0.00573 -0.00002 0.00904 -0.00466 0.00438 0.01011 D3 -0.00528 0.00023 -0.00010 -0.00211 -0.00221 -0.00749 D4 3.13264 0.00080 0.01438 0.00805 0.02242 -3.12813 D5 -2.04526 -0.00021 -0.03267 0.01892 -0.01376 -2.05902 D6 0.01474 -0.00052 -0.03262 0.01757 -0.01506 -0.00032 D7 2.13056 -0.00015 -0.03164 0.02076 -0.01088 2.11968 D8 1.09280 0.00034 -0.01877 0.02868 0.00991 1.10271 D9 -3.13039 0.00004 -0.01872 0.02733 0.00861 -3.12177 D10 -1.01456 0.00041 -0.01774 0.03052 0.01279 -1.00178 D11 -2.97405 -0.00034 -0.01562 -0.01017 -0.02579 -2.99984 D12 -0.92957 -0.00014 -0.01679 -0.00626 -0.02306 -0.95263 D13 1.21113 -0.00048 -0.01619 -0.01225 -0.02843 1.18270 D14 1.18896 0.00009 -0.01382 -0.00713 -0.02095 1.16801 D15 -3.04974 0.00029 -0.01499 -0.00322 -0.01821 -3.06796 D16 -0.90904 -0.00005 -0.01439 -0.00920 -0.02359 -0.93263 D17 -0.85214 -0.00012 -0.01317 -0.00992 -0.02308 -0.87523 D18 1.19234 0.00008 -0.01435 -0.00600 -0.02035 1.17199 D19 -2.95015 -0.00027 -0.01374 -0.01199 -0.02572 -2.97587 D20 1.12142 -0.00018 -0.02172 -0.00933 -0.03106 1.09036 D21 -2.02462 0.00015 -0.01953 0.00281 -0.01673 -2.04135 D22 -0.97140 -0.00025 -0.02312 -0.00952 -0.03265 -1.00405 D23 2.16574 0.00008 -0.02093 0.00262 -0.01831 2.14743 D24 -3.03403 -0.00031 -0.02150 -0.01325 -0.03475 -3.06878 D25 0.10311 0.00003 -0.01931 -0.00111 -0.02042 0.08270 D26 -3.13336 -0.00055 -0.00088 -0.01453 -0.01541 3.13442 D27 -0.00790 0.00016 0.00680 -0.00783 -0.00103 -0.00893 D28 0.00360 -0.00020 0.00139 -0.00188 -0.00050 0.00310 D29 3.12907 0.00051 0.00907 0.00481 0.01388 -3.14024 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.074784 0.001800 NO RMS Displacement 0.022290 0.001200 NO Predicted change in Energy=-6.668265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.758302 -1.912758 0.552525 2 1 0 -4.401361 -1.280891 1.137826 3 1 0 -4.008167 -2.956574 0.532963 4 6 0 -2.720001 -1.436108 -0.101339 5 1 0 -2.093084 -2.100136 -0.668678 6 6 0 -2.302292 0.013804 -0.103983 7 1 0 -2.355668 0.408955 -1.115315 8 1 0 -2.983630 0.592990 0.509290 9 6 0 -0.853215 0.196613 0.424788 10 1 0 -0.659008 1.259950 0.536911 11 1 0 -0.771067 -0.261262 1.403505 12 6 0 0.166955 -0.394923 -0.517443 13 1 0 0.203691 0.052511 -1.496664 14 6 0 0.974411 -1.393223 -0.226905 15 1 0 1.677870 -1.778621 -0.940289 16 1 0 0.966104 -1.865615 0.738203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074875 0.000000 3 H 1.073483 1.824383 0.000000 4 C 1.316360 2.094419 2.091297 0.000000 5 H 2.073500 3.043479 2.417637 1.075097 0.000000 6 C 2.502521 2.761234 3.484086 1.508885 2.198043 7 H 3.184247 3.480961 4.095651 2.136620 2.562026 8 H 2.623121 2.432376 3.694542 2.135324 3.071419 9 C 3.592394 3.909065 4.461840 2.535248 2.829841 10 H 4.435307 4.563133 5.384789 3.453083 3.847103 11 H 3.517837 3.780114 4.301321 2.728216 3.069712 12 C 4.342384 4.939065 5.009696 3.097051 2.835207 13 H 4.874306 5.470375 5.560011 3.565235 3.254939 14 C 4.824521 5.547435 5.277078 3.696794 3.178744 15 H 5.639012 6.443861 5.990748 4.490258 3.794369 16 H 4.728289 5.413990 5.096635 3.804824 3.375344 6 7 8 9 10 6 C 0.000000 7 H 1.087100 0.000000 8 H 1.084335 1.751442 0.000000 9 C 1.553333 2.162029 2.168622 0.000000 10 H 2.159631 2.516485 2.418566 1.086726 0.000000 11 H 2.166294 3.050345 2.534719 1.083645 1.754317 12 C 2.536767 2.714276 3.457793 1.509457 2.128962 13 H 2.867231 2.612049 3.804601 2.197679 2.517456 14 C 3.568139 3.889286 4.489222 2.508485 3.207927 15 H 4.444534 4.591900 5.427283 3.488750 4.108044 16 H 3.863148 4.432084 4.658062 2.767840 3.528550 11 12 13 14 15 11 H 0.000000 12 C 2.141914 0.000000 13 H 3.075645 1.077228 0.000000 14 C 2.643155 1.316435 2.072787 0.000000 15 H 3.713899 2.091957 2.415740 1.073454 0.000000 16 H 2.456490 2.092421 3.042222 1.074550 1.825244 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 2.541075 -0.681479 -0.177836 2 1 0 3.150207 0.066598 -0.651856 3 1 0 2.955949 -1.670332 -0.128682 4 6 0 1.351344 -0.403704 0.312250 5 1 0 0.766015 -1.180239 0.770744 6 6 0 0.701750 0.957284 0.262555 7 1 0 0.535570 1.321425 1.273284 8 1 0 1.361189 1.660639 -0.233645 9 6 0 -0.661196 0.918058 -0.481543 10 1 0 -1.011169 1.938401 -0.613416 11 1 0 -0.517482 0.486261 -1.464998 12 6 0 -1.698233 0.135912 0.287393 13 1 0 -1.956119 0.537925 1.252951 14 6 0 -2.274551 -0.970756 -0.132302 15 1 0 -3.002978 -1.490058 0.461011 16 1 0 -2.042321 -1.402510 -1.088501 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0127681 1.9297988 1.6584705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6537294886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692657545 A.U. after 10 cycles Convg = 0.6615D-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 0.000190081 0.000053214 0.000295376 2 1 -0.000058413 0.000012261 -0.000168676 3 1 -0.000069041 0.000016713 -0.000132539 4 6 0.000160250 0.000076975 0.000340059 5 1 -0.000123410 0.000090100 -0.000200658 6 6 -0.000041423 -0.000179078 -0.000095345 7 1 0.000025999 0.000036627 -0.000052998 8 1 -0.000064802 -0.000055759 -0.000003633 9 6 0.000117635 0.000054832 -0.000021615 10 1 -0.000037491 -0.000020395 -0.000038629 11 1 0.000058010 -0.000019615 -0.000016649 12 6 -0.000274148 -0.000161767 0.000005507 13 1 0.000002683 0.000103546 0.000034553 14 6 0.000037881 -0.000128726 0.000061428 15 1 0.000087645 0.000080117 0.000038851 16 1 -0.000011456 0.000040953 -0.000045032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340059 RMS 0.000114189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266822 RMS 0.000072834 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -5.69D-05 DEPred=-6.67D-05 R= 8.53D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4000D+00 3.2273D-01 Trust test= 8.53D-01 RLast= 1.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00247 0.00252 0.01273 0.01662 Eigenvalues --- 0.02674 0.02697 0.02733 0.03460 0.04019 Eigenvalues --- 0.04611 0.05302 0.05378 0.08997 0.09471 Eigenvalues --- 0.12331 0.13007 0.14729 0.15885 0.16000 Eigenvalues --- 0.16001 0.16015 0.16046 0.20482 0.21651 Eigenvalues --- 0.22025 0.22728 0.27750 0.28557 0.29556 Eigenvalues --- 0.36846 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37278 0.37298 0.37476 Eigenvalues --- 0.53940 0.61224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43343987D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82224 0.14295 0.00149 0.03332 Iteration 1 RMS(Cart)= 0.00818510 RMS(Int)= 0.00004542 Iteration 2 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03122 -0.00005 0.00008 -0.00019 -0.00011 2.03111 R2 2.02859 0.00000 0.00002 -0.00003 -0.00001 2.02858 R3 2.48756 -0.00008 -0.00004 -0.00015 -0.00019 2.48737 R4 2.03164 -0.00002 0.00006 -0.00007 -0.00001 2.03163 R5 2.85138 -0.00027 0.00002 -0.00077 -0.00075 2.85062 R6 2.05432 0.00006 0.00003 0.00002 0.00005 2.05437 R7 2.04910 0.00001 0.00002 0.00004 0.00006 2.04916 R8 2.93537 -0.00002 -0.00059 0.00050 -0.00009 2.93528 R9 2.05361 -0.00003 0.00019 -0.00022 -0.00004 2.05358 R10 2.04779 0.00000 0.00010 -0.00013 -0.00002 2.04777 R11 2.85246 -0.00014 0.00000 -0.00029 -0.00028 2.85218 R12 2.03567 0.00001 0.00016 -0.00016 0.00000 2.03567 R13 2.48770 0.00009 -0.00018 0.00033 0.00015 2.48785 R14 2.02853 0.00000 0.00003 -0.00003 0.00000 2.02854 R15 2.03061 -0.00006 0.00005 -0.00018 -0.00014 2.03047 A1 2.02893 0.00003 -0.00046 0.00067 0.00021 2.02914 A2 2.12882 -0.00001 0.00011 -0.00023 -0.00012 2.12870 A3 2.12543 -0.00002 0.00034 -0.00043 -0.00009 2.12534 A4 2.09258 0.00008 -0.00022 0.00061 0.00040 2.09298 A5 2.17386 -0.00006 0.00000 -0.00047 -0.00046 2.17341 A6 2.01657 -0.00002 0.00024 -0.00012 0.00013 2.01669 A7 1.91487 0.00001 0.00092 -0.00111 -0.00019 1.91468 A8 1.91593 -0.00008 -0.00002 -0.00061 -0.00062 1.91531 A9 1.95061 0.00006 -0.00054 0.00073 0.00019 1.95080 A10 1.87669 0.00001 -0.00018 0.00031 0.00012 1.87682 A11 1.89622 -0.00002 0.00019 -0.00008 0.00010 1.89632 A12 1.90793 0.00002 -0.00036 0.00076 0.00040 1.90833 A13 1.89335 -0.00007 -0.00002 -0.00014 -0.00016 1.89319 A14 1.90545 0.00004 -0.00018 0.00052 0.00034 1.90579 A15 1.95183 0.00009 0.00070 -0.00023 0.00047 1.95230 A16 1.88253 0.00003 -0.00019 0.00040 0.00021 1.88273 A17 1.90400 -0.00001 -0.00052 0.00038 -0.00014 1.90387 A18 1.92512 -0.00008 0.00016 -0.00088 -0.00072 1.92440 A19 2.01275 -0.00008 -0.00025 -0.00009 -0.00034 2.01241 A20 2.18213 0.00001 0.00031 -0.00034 -0.00002 2.18211 A21 2.08827 0.00007 -0.00007 0.00045 0.00039 2.08866 A22 2.12650 0.00001 0.00014 -0.00007 0.00007 2.12657 A23 2.12570 -0.00003 0.00035 -0.00051 -0.00016 2.12554 A24 2.03098 0.00001 -0.00050 0.00059 0.00009 2.03107 D1 3.13074 0.00021 0.00364 0.00310 0.00673 3.13748 D2 0.01011 0.00008 0.00032 0.00153 0.00185 0.01196 D3 -0.00749 -0.00006 0.00068 -0.00025 0.00043 -0.00706 D4 -3.12813 -0.00020 -0.00263 -0.00182 -0.00445 -3.13257 D5 -2.05902 0.00005 -0.01025 -0.00097 -0.01122 -2.07024 D6 -0.00032 0.00002 -0.00993 -0.00162 -0.01155 -0.01187 D7 2.11968 0.00003 -0.01076 -0.00059 -0.01135 2.10833 D8 1.10271 -0.00008 -0.01343 -0.00249 -0.01591 1.08680 D9 -3.12177 -0.00011 -0.01310 -0.00314 -0.01625 -3.13802 D10 -1.00178 -0.00010 -0.01393 -0.00211 -0.01604 -1.01782 D11 -2.99984 0.00002 0.00164 -0.00626 -0.00462 -3.00446 D12 -0.95263 0.00003 0.00131 -0.00558 -0.00428 -0.95690 D13 1.18270 0.00002 0.00186 -0.00649 -0.00463 1.17807 D14 1.16801 -0.00001 0.00071 -0.00528 -0.00458 1.16343 D15 -3.06796 0.00000 0.00037 -0.00460 -0.00423 -3.07219 D16 -0.93263 -0.00001 0.00092 -0.00551 -0.00459 -0.93722 D17 -0.87523 -0.00003 0.00102 -0.00603 -0.00501 -0.88023 D18 1.17199 -0.00002 0.00068 -0.00534 -0.00466 1.16733 D19 -2.97587 -0.00003 0.00124 -0.00626 -0.00502 -2.98089 D20 1.09036 0.00002 -0.00709 0.00459 -0.00250 1.08787 D21 -2.04135 -0.00009 -0.01040 0.00252 -0.00789 -2.04923 D22 -1.00405 0.00006 -0.00716 0.00466 -0.00250 -1.00655 D23 2.14743 -0.00005 -0.01048 0.00259 -0.00789 2.13954 D24 -3.06878 0.00007 -0.00672 0.00447 -0.00224 -3.07102 D25 0.08270 -0.00003 -0.01003 0.00240 -0.00763 0.07506 D26 3.13442 0.00016 0.00369 0.00180 0.00549 3.13991 D27 -0.00893 0.00005 0.00178 0.00256 0.00434 -0.00459 D28 0.00310 0.00005 0.00024 -0.00035 -0.00011 0.00299 D29 -3.14024 -0.00006 -0.00167 0.00041 -0.00126 -3.14150 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.038182 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-4.381015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.753762 -1.913369 0.556025 2 1 0 -4.390232 -1.283925 1.150950 3 1 0 -4.007375 -2.956130 0.529851 4 6 0 -2.722499 -1.434049 -0.106763 5 1 0 -2.105296 -2.094365 -0.688883 6 6 0 -2.303756 0.015151 -0.105170 7 1 0 -2.357445 0.413286 -1.115343 8 1 0 -2.984866 0.592494 0.510147 9 6 0 -0.854376 0.195497 0.423472 10 1 0 -0.658026 1.258574 0.534134 11 1 0 -0.772866 -0.261451 1.402662 12 6 0 0.165001 -0.399276 -0.517337 13 1 0 0.201179 0.045371 -1.497848 14 6 0 0.976204 -1.393279 -0.222184 15 1 0 1.682411 -1.778163 -0.933127 16 1 0 0.968942 -1.861655 0.744809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074816 0.000000 3 H 1.073478 1.824449 0.000000 4 C 1.316259 2.094209 2.091151 0.000000 5 H 2.073644 3.043474 2.417821 1.075091 0.000000 6 C 2.501776 2.760220 3.483400 1.508485 2.197764 7 H 3.186926 3.485517 4.096571 2.136152 2.556122 8 H 2.621575 2.430356 3.693054 2.134547 3.070917 9 C 3.587663 3.901306 4.459313 2.535045 2.836478 10 H 4.432300 4.557864 5.383483 3.452972 3.851307 11 H 3.511605 3.767512 4.299436 2.730278 3.083749 12 C 4.336045 4.931118 5.004281 3.094670 2.838486 13 H 4.867917 5.464815 5.552702 3.559732 3.248495 14 C 4.821689 5.540405 5.276753 3.700728 3.194522 15 H 5.638070 6.439304 5.991793 4.494945 3.808722 16 H 4.726759 5.405503 5.099786 3.812448 3.400083 6 7 8 9 10 6 C 0.000000 7 H 1.087126 0.000000 8 H 1.084367 1.751568 0.000000 9 C 1.553284 2.162082 2.168895 0.000000 10 H 2.159454 2.514620 2.420418 1.086707 0.000000 11 H 2.166493 3.050657 2.533525 1.083632 1.754424 12 C 2.537005 2.716726 3.458467 1.509307 2.128716 13 H 2.866211 2.613088 3.805557 2.197318 2.517746 14 C 3.571485 3.895462 4.491066 2.508407 3.205472 15 H 4.448710 4.599575 5.430150 3.488694 4.105153 16 H 3.867223 4.438509 4.659453 2.767602 3.525228 11 12 13 14 15 11 H 0.000000 12 C 2.141258 0.000000 13 H 3.075039 1.077229 0.000000 14 C 2.642046 1.316514 2.073089 0.000000 15 H 3.712777 2.092067 2.416245 1.073455 0.000000 16 H 2.455060 2.092340 3.042321 1.074478 1.825234 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 2.536432 -0.684991 -0.182287 2 1 0 3.141326 0.058471 -0.668699 3 1 0 2.952966 -1.672664 -0.124360 4 6 0 1.352342 -0.401726 0.317944 5 1 0 0.773274 -1.172078 0.794451 6 6 0 0.703644 0.958992 0.261667 7 1 0 0.538424 1.328278 1.270713 8 1 0 1.363760 1.659012 -0.238402 9 6 0 -0.659727 0.917017 -0.481400 10 1 0 -1.011164 1.936753 -0.613922 11 1 0 -0.516494 0.484211 -1.464467 12 6 0 -1.695417 0.134258 0.288434 13 1 0 -1.951508 0.535682 1.254714 14 6 0 -2.276645 -0.968952 -0.133832 15 1 0 -3.007534 -1.486326 0.458140 16 1 0 -2.046819 -1.398923 -1.091333 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0026226 1.9308271 1.6600642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6672198376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692660747 A.U. after 9 cycles Convg = 0.7404D-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 -0.000105438 -0.000030386 -0.000058666 2 1 0.000045621 -0.000010893 0.000044483 3 1 0.000008228 -0.000009602 0.000027518 4 6 0.000006605 0.000054244 -0.000043129 5 1 0.000016265 -0.000009183 0.000063739 6 6 -0.000000968 -0.000055485 0.000020274 7 1 0.000028287 0.000041951 -0.000021720 8 1 0.000035922 0.000018860 0.000008207 9 6 -0.000051293 -0.000104444 -0.000027486 10 1 0.000002349 -0.000000071 -0.000033091 11 1 -0.000029974 0.000005652 0.000006989 12 6 0.000127860 0.000074664 0.000074468 13 1 -0.000009871 0.000003178 -0.000025626 14 6 -0.000068428 0.000003525 -0.000028923 15 1 -0.000009498 -0.000002408 -0.000004457 16 1 0.000004334 0.000020399 -0.000002579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127860 RMS 0.000043004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077640 RMS 0.000027962 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.20D-06 DEPred=-4.38D-06 R= 7.31D-01 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.4000D+00 1.2290D-01 Trust test= 7.31D-01 RLast= 4.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00246 0.00290 0.01276 0.01721 Eigenvalues --- 0.02674 0.02693 0.02805 0.03854 0.04069 Eigenvalues --- 0.04630 0.05292 0.05378 0.09031 0.09620 Eigenvalues --- 0.12468 0.13002 0.14641 0.15861 0.15983 Eigenvalues --- 0.16000 0.16008 0.16051 0.20454 0.21634 Eigenvalues --- 0.22049 0.22604 0.27507 0.28545 0.29611 Eigenvalues --- 0.36830 0.37169 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37279 0.37303 0.37455 Eigenvalues --- 0.54247 0.61216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.76709599D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65247 0.28913 0.05194 0.00034 0.00613 Iteration 1 RMS(Cart)= 0.00264994 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03111 -0.00001 0.00006 -0.00008 -0.00002 2.03109 R2 2.02858 0.00001 0.00001 0.00000 0.00001 2.02859 R3 2.48737 0.00007 0.00006 0.00004 0.00010 2.48747 R4 2.03163 -0.00002 0.00002 -0.00005 -0.00003 2.03159 R5 2.85062 0.00001 0.00021 -0.00026 -0.00005 2.85058 R6 2.05437 0.00003 0.00000 0.00007 0.00007 2.05444 R7 2.04916 -0.00001 -0.00002 0.00000 -0.00002 2.04914 R8 2.93528 -0.00005 -0.00012 0.00002 -0.00010 2.93518 R9 2.05358 0.00000 0.00006 -0.00008 -0.00002 2.05356 R10 2.04777 0.00000 0.00004 -0.00004 0.00000 2.04777 R11 2.85218 -0.00002 0.00004 -0.00015 -0.00010 2.85207 R12 2.03567 0.00002 0.00006 0.00000 0.00005 2.03572 R13 2.48785 -0.00007 -0.00010 0.00005 -0.00005 2.48780 R14 2.02854 0.00000 0.00001 -0.00001 0.00000 2.02853 R15 2.03047 -0.00001 0.00006 -0.00008 -0.00002 2.03045 A1 2.02914 0.00000 -0.00024 0.00021 -0.00003 2.02912 A2 2.12870 -0.00001 0.00010 -0.00013 -0.00003 2.12866 A3 2.12534 0.00002 0.00014 -0.00008 0.00006 2.12540 A4 2.09298 -0.00003 -0.00020 0.00013 -0.00007 2.09292 A5 2.17341 0.00002 0.00021 -0.00012 0.00009 2.17350 A6 2.01669 0.00000 -0.00003 -0.00001 -0.00004 2.01665 A7 1.91468 0.00004 0.00035 0.00001 0.00037 1.91504 A8 1.91531 0.00000 0.00022 -0.00024 -0.00001 1.91529 A9 1.95080 0.00002 -0.00023 0.00032 0.00009 1.95089 A10 1.87682 0.00001 -0.00011 0.00011 0.00000 1.87682 A11 1.89632 -0.00004 0.00003 -0.00015 -0.00013 1.89620 A12 1.90833 -0.00003 -0.00026 -0.00006 -0.00032 1.90801 A13 1.89319 -0.00002 0.00003 -0.00027 -0.00024 1.89295 A14 1.90579 -0.00005 -0.00015 0.00012 -0.00003 1.90576 A15 1.95230 0.00008 0.00003 0.00018 0.00020 1.95250 A16 1.88273 0.00002 -0.00015 0.00020 0.00005 1.88278 A17 1.90387 -0.00006 -0.00012 -0.00026 -0.00038 1.90349 A18 1.92440 0.00002 0.00036 0.00002 0.00038 1.92478 A19 2.01241 0.00000 0.00001 -0.00008 -0.00006 2.01234 A20 2.18211 0.00000 0.00014 -0.00011 0.00003 2.18215 A21 2.08866 0.00000 -0.00016 0.00018 0.00003 2.08868 A22 2.12657 0.00000 0.00003 -0.00002 0.00001 2.12658 A23 2.12554 -0.00001 0.00017 -0.00020 -0.00003 2.12551 A24 2.03107 0.00001 -0.00020 0.00022 0.00002 2.03109 D1 3.13748 -0.00007 -0.00115 -0.00056 -0.00172 3.13576 D2 0.01196 -0.00004 -0.00069 0.00000 -0.00070 0.01126 D3 -0.00706 0.00001 0.00003 -0.00019 -0.00016 -0.00722 D4 -3.13257 0.00004 0.00049 0.00037 0.00086 -3.13172 D5 -2.07024 -0.00002 0.00236 -0.00213 0.00023 -2.07001 D6 -0.01187 0.00001 0.00257 -0.00213 0.00043 -0.01144 D7 2.10833 -0.00002 0.00224 -0.00216 0.00008 2.10841 D8 1.08680 0.00000 0.00280 -0.00159 0.00121 1.08801 D9 -3.13802 0.00004 0.00301 -0.00160 0.00141 -3.13661 D10 -1.01782 0.00001 0.00268 -0.00162 0.00106 -1.01676 D11 -3.00446 0.00002 0.00257 0.00074 0.00330 -3.00116 D12 -0.95690 0.00001 0.00232 0.00090 0.00321 -0.95369 D13 1.17807 0.00005 0.00268 0.00113 0.00381 1.18187 D14 1.16343 -0.00002 0.00226 0.00062 0.00287 1.16631 D15 -3.07219 -0.00003 0.00200 0.00078 0.00278 -3.06941 D16 -0.93722 0.00002 0.00237 0.00101 0.00338 -0.93384 D17 -0.88023 0.00001 0.00252 0.00061 0.00313 -0.87711 D18 1.16733 0.00000 0.00227 0.00077 0.00304 1.17036 D19 -2.98089 0.00005 0.00263 0.00100 0.00363 -2.97726 D20 1.08787 -0.00001 0.00036 0.00099 0.00134 1.08921 D21 -2.04923 0.00002 0.00125 0.00124 0.00249 -2.04674 D22 -1.00655 0.00000 0.00039 0.00138 0.00176 -1.00478 D23 2.13954 0.00002 0.00128 0.00163 0.00291 2.14245 D24 -3.07102 -0.00001 0.00043 0.00128 0.00171 -3.06931 D25 0.07506 0.00002 0.00133 0.00153 0.00286 0.07792 D26 3.13991 -0.00002 -0.00083 0.00013 -0.00070 3.13920 D27 -0.00459 -0.00003 -0.00115 0.00014 -0.00102 -0.00560 D28 0.00299 0.00001 0.00010 0.00040 0.00049 0.00348 D29 -3.14150 0.00000 -0.00022 0.00040 0.00018 -3.14133 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008559 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-5.226924D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755138 -1.912688 0.556582 2 1 0 -4.391731 -1.282012 1.150049 3 1 0 -4.008749 -2.955509 0.532568 4 6 0 -2.722760 -1.434944 -0.105713 5 1 0 -2.104564 -2.096732 -0.685069 6 6 0 -2.303315 0.014028 -0.106199 7 1 0 -2.355592 0.410790 -1.117025 8 1 0 -2.984690 0.592726 0.507534 9 6 0 -0.854555 0.194746 0.423859 10 1 0 -0.659306 1.257867 0.535941 11 1 0 -0.773584 -0.263307 1.402579 12 6 0 0.166265 -0.397381 -0.516967 13 1 0 0.203774 0.049901 -1.496258 14 6 0 0.976340 -1.392820 -0.223680 15 1 0 1.683255 -1.776085 -0.934792 16 1 0 0.967588 -1.863869 0.741986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073485 1.824431 0.000000 4 C 1.316312 2.094228 2.091241 0.000000 5 H 2.073636 3.043446 2.417863 1.075074 0.000000 6 C 2.501860 2.760319 3.483486 1.508461 2.197704 7 H 3.187199 3.485838 4.097079 2.136422 2.556808 8 H 2.621658 2.430480 3.693141 2.134508 3.070848 9 C 3.587795 3.901253 4.459244 2.535058 2.836038 10 H 4.431368 4.556217 5.382501 3.452650 3.851359 11 H 3.510817 3.767296 4.297809 2.728912 3.080784 12 C 4.338901 4.933239 5.007622 3.097116 2.841252 13 H 4.872257 5.467687 5.558234 3.564124 3.254916 14 C 4.823479 5.542165 5.278732 3.701220 3.193797 15 H 5.640831 6.441749 5.995256 4.496300 3.809559 16 H 4.726616 5.406235 5.098967 3.810674 3.395413 6 7 8 9 10 6 C 0.000000 7 H 1.087162 0.000000 8 H 1.084358 1.751587 0.000000 9 C 1.553231 2.161968 2.168609 0.000000 10 H 2.159223 2.515397 2.418808 1.086697 0.000000 11 H 2.166426 3.050501 2.534342 1.083633 1.754448 12 C 2.537088 2.715321 3.458097 1.509252 2.128385 13 H 2.866888 2.612357 3.804753 2.197246 2.516728 14 C 3.570597 3.892665 4.490749 2.508356 3.206010 15 H 4.447900 4.596511 5.429667 3.488637 4.105546 16 H 3.865841 4.435484 4.659435 2.767545 3.526255 11 12 13 14 15 11 H 0.000000 12 C 2.141482 0.000000 13 H 3.075156 1.077256 0.000000 14 C 2.642490 1.316487 2.073103 0.000000 15 H 3.713201 2.092047 2.416264 1.073453 0.000000 16 H 2.455578 2.092288 3.042312 1.074465 1.825232 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 2.538001 -0.683466 -0.181585 2 1 0 3.142558 0.061219 -0.666519 3 1 0 2.955114 -1.671003 -0.125389 4 6 0 1.352911 -0.402110 0.317496 5 1 0 0.773581 -1.174019 0.791115 6 6 0 0.702907 0.958012 0.262581 7 1 0 0.535994 1.325915 1.271892 8 1 0 1.362801 1.659408 -0.235832 9 6 0 -0.659441 0.915984 -0.482246 10 1 0 -1.009831 1.935858 -0.616393 11 1 0 -0.515114 0.481941 -1.464609 12 6 0 -1.697034 0.135522 0.287249 13 1 0 -1.955119 0.539550 1.251943 14 6 0 -2.276759 -0.969248 -0.132915 15 1 0 -3.008697 -1.485188 0.459010 16 1 0 -2.044790 -1.401844 -1.088701 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098929 1.9295231 1.6593234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6577956768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692661196 A.U. after 8 cycles Convg = 0.9982D-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 0.000010132 -0.000009919 0.000000892 2 1 -0.000001953 0.000006075 -0.000008102 3 1 0.000001492 0.000001004 -0.000001054 4 6 0.000014402 0.000008820 0.000006529 5 1 -0.000000878 -0.000008640 -0.000003665 6 6 -0.000028841 -0.000012288 0.000011474 7 1 0.000002158 0.000007896 0.000000091 8 1 0.000002894 0.000010208 0.000000380 9 6 0.000009616 -0.000006388 -0.000009749 10 1 -0.000002687 0.000011011 0.000002148 11 1 -0.000004809 0.000003666 -0.000003175 12 6 0.000008028 -0.000029299 0.000014087 13 1 0.000005157 0.000006692 0.000002890 14 6 -0.000009418 0.000005670 -0.000013855 15 1 -0.000005362 -0.000001671 -0.000002635 16 1 0.000000069 0.000007164 0.000003746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029299 RMS 0.000009185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034721 RMS 0.000007732 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.49D-07 DEPred=-5.23D-07 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00235 0.00337 0.01273 0.01715 Eigenvalues --- 0.02675 0.02715 0.02839 0.03917 0.04348 Eigenvalues --- 0.04707 0.05281 0.05389 0.09023 0.09418 Eigenvalues --- 0.12396 0.13035 0.14579 0.15862 0.15938 Eigenvalues --- 0.16000 0.16007 0.16044 0.20472 0.21626 Eigenvalues --- 0.22050 0.23750 0.27537 0.28562 0.29570 Eigenvalues --- 0.36818 0.37142 0.37223 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37278 0.37407 0.37442 Eigenvalues --- 0.54143 0.61246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.19558659D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70659 0.19480 0.08532 0.01392 -0.00063 Iteration 1 RMS(Cart)= 0.00082397 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03109 0.00000 0.00002 -0.00002 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48747 -0.00001 -0.00001 -0.00001 -0.00002 2.48745 R4 2.03159 0.00001 0.00001 0.00000 0.00001 2.03161 R5 2.85058 0.00000 0.00007 -0.00009 -0.00002 2.85056 R6 2.05444 0.00000 -0.00002 0.00004 0.00002 2.05446 R7 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R8 2.93518 0.00000 0.00002 -0.00002 0.00000 2.93518 R9 2.05356 0.00001 0.00002 0.00000 0.00002 2.05358 R10 2.04777 0.00000 0.00001 -0.00001 0.00000 2.04777 R11 2.85207 0.00000 0.00003 -0.00005 -0.00002 2.85205 R12 2.03572 0.00000 0.00000 0.00001 0.00000 2.03572 R13 2.48780 -0.00002 -0.00001 -0.00003 -0.00004 2.48776 R14 2.02853 0.00000 0.00000 -0.00001 0.00000 2.02853 R15 2.03045 0.00000 0.00002 -0.00002 0.00000 2.03045 A1 2.02912 0.00000 -0.00005 0.00006 0.00001 2.02913 A2 2.12866 -0.00001 0.00004 -0.00006 -0.00002 2.12864 A3 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A4 2.09292 -0.00001 -0.00003 0.00000 -0.00003 2.09288 A5 2.17350 0.00000 0.00004 -0.00001 0.00004 2.17354 A6 2.01665 0.00000 -0.00002 0.00001 -0.00001 2.01665 A7 1.91504 0.00001 -0.00003 0.00006 0.00003 1.91508 A8 1.91529 0.00002 0.00007 0.00007 0.00014 1.91543 A9 1.95089 -0.00003 -0.00008 -0.00002 -0.00009 1.95080 A10 1.87682 -0.00001 -0.00003 0.00001 -0.00001 1.87680 A11 1.89620 0.00000 0.00004 -0.00011 -0.00007 1.89613 A12 1.90801 0.00001 0.00002 -0.00002 0.00001 1.90802 A13 1.89295 0.00000 0.00007 -0.00006 0.00001 1.89296 A14 1.90576 0.00000 -0.00002 -0.00004 -0.00006 1.90570 A15 1.95250 -0.00002 -0.00008 0.00002 -0.00005 1.95245 A16 1.88278 0.00000 -0.00006 0.00006 0.00001 1.88279 A17 1.90349 0.00001 0.00009 0.00000 0.00008 1.90357 A18 1.92478 0.00000 0.00000 0.00002 0.00002 1.92480 A19 2.01234 0.00000 0.00002 -0.00006 -0.00003 2.01231 A20 2.18215 0.00001 0.00003 0.00001 0.00004 2.18219 A21 2.08868 0.00000 -0.00005 0.00005 0.00000 2.08868 A22 2.12658 0.00000 0.00000 0.00000 0.00001 2.12659 A23 2.12551 -0.00001 0.00005 -0.00007 -0.00003 2.12548 A24 2.03109 0.00001 -0.00005 0.00007 0.00002 2.03111 D1 3.13576 0.00001 0.00012 0.00002 0.00014 3.13590 D2 0.01126 0.00001 -0.00006 0.00011 0.00005 0.01131 D3 -0.00722 0.00000 0.00003 -0.00003 0.00001 -0.00721 D4 -3.13172 0.00000 -0.00014 0.00006 -0.00008 -3.13180 D5 -2.07001 0.00000 0.00130 -0.00045 0.00085 -2.06916 D6 -0.01144 0.00001 0.00129 -0.00036 0.00093 -0.01051 D7 2.10841 0.00001 0.00132 -0.00034 0.00097 2.10938 D8 1.08801 -0.00001 0.00113 -0.00037 0.00076 1.08877 D9 -3.13661 0.00001 0.00112 -0.00028 0.00084 -3.13576 D10 -1.01676 0.00001 0.00115 -0.00026 0.00088 -1.01587 D11 -3.00116 0.00000 -0.00014 -0.00040 -0.00054 -3.00170 D12 -0.95369 -0.00001 -0.00018 -0.00038 -0.00056 -0.95425 D13 1.18187 -0.00001 -0.00025 -0.00037 -0.00062 1.18126 D14 1.16631 0.00000 -0.00008 -0.00039 -0.00048 1.16583 D15 -3.06941 0.00000 -0.00012 -0.00037 -0.00050 -3.06990 D16 -0.93384 -0.00001 -0.00019 -0.00036 -0.00055 -0.93440 D17 -0.87711 0.00000 -0.00009 -0.00034 -0.00042 -0.87753 D18 1.17036 0.00000 -0.00013 -0.00032 -0.00044 1.16992 D19 -2.97726 0.00000 -0.00020 -0.00031 -0.00050 -2.97776 D20 1.08921 0.00001 0.00032 0.00080 0.00113 1.09033 D21 -2.04674 0.00001 0.00032 0.00095 0.00127 -2.04547 D22 -1.00478 0.00000 0.00022 0.00087 0.00109 -1.00369 D23 2.14245 0.00001 0.00022 0.00101 0.00123 2.14369 D24 -3.06931 0.00000 0.00024 0.00079 0.00102 -3.06829 D25 0.07792 0.00000 0.00024 0.00093 0.00116 0.07909 D26 3.13920 -0.00001 -0.00013 -0.00009 -0.00022 3.13899 D27 -0.00560 -0.00001 -0.00013 -0.00016 -0.00030 -0.00590 D28 0.00348 0.00000 -0.00013 0.00006 -0.00007 0.00341 D29 -3.14133 0.00000 -0.00013 -0.00002 -0.00015 -3.14147 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002382 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.911752D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.754770 -1.912984 0.556339 2 1 0 -4.392048 -1.282421 1.149192 3 1 0 -4.007977 -2.955903 0.532327 4 6 0 -2.722151 -1.434950 -0.105352 5 1 0 -2.103346 -2.096618 -0.684207 6 6 0 -2.303280 0.014176 -0.105904 7 1 0 -2.355847 0.410949 -1.116721 8 1 0 -2.984673 0.592718 0.507965 9 6 0 -0.854442 0.195304 0.423802 10 1 0 -0.659289 1.258506 0.535386 11 1 0 -0.773299 -0.262308 1.402711 12 6 0 0.166200 -0.397225 -0.516948 13 1 0 0.204176 0.050305 -1.496111 14 6 0 0.975486 -1.393331 -0.223841 15 1 0 1.682170 -1.776963 -0.934983 16 1 0 0.966328 -1.864543 0.741743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073485 1.824438 0.000000 4 C 1.316303 2.094207 2.091239 0.000000 5 H 2.073614 3.043423 2.417838 1.075079 0.000000 6 C 2.501866 2.760323 3.483489 1.508449 2.197694 7 H 3.186970 3.485395 4.096899 2.136442 2.557091 8 H 2.621818 2.430642 3.693298 2.134599 3.070918 9 C 3.588084 3.901861 4.459447 2.534969 2.835551 10 H 4.431793 4.557034 5.382840 3.452629 3.850917 11 H 3.511444 3.768321 4.298390 2.728986 3.080412 12 C 4.338604 4.933277 5.007152 3.096588 2.840203 13 H 4.872403 5.468003 5.558244 3.564208 3.254708 14 C 4.822244 5.541474 5.277151 3.699768 3.191513 15 H 5.639403 6.440845 5.993385 4.494808 3.807256 16 H 4.724985 5.405281 5.096923 3.808804 3.392652 6 7 8 9 10 6 C 0.000000 7 H 1.087171 0.000000 8 H 1.084363 1.751590 0.000000 9 C 1.553232 2.161927 2.168619 0.000000 10 H 2.159240 2.515178 2.418974 1.086708 0.000000 11 H 2.166380 3.050453 2.534130 1.083631 1.754459 12 C 2.537034 2.715436 3.458097 1.509242 2.128446 13 H 2.867284 2.612990 3.805166 2.197217 2.516407 14 C 3.570055 3.892356 4.490300 2.508354 3.206424 15 H 4.447400 4.596256 5.429265 3.488629 4.105909 16 H 3.865026 4.434928 4.658668 2.767536 3.526847 11 12 13 14 15 11 H 0.000000 12 C 2.141484 0.000000 13 H 3.075118 1.077258 0.000000 14 C 2.642562 1.316466 2.073083 0.000000 15 H 3.713263 2.092031 2.416245 1.073452 0.000000 16 H 2.455674 2.092255 3.042287 1.074466 1.825243 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 2.537756 -0.683537 -0.181323 2 1 0 3.142862 0.061269 -0.665387 3 1 0 2.954590 -1.671203 -0.125323 4 6 0 1.352413 -0.402118 0.317095 5 1 0 0.772594 -1.174129 0.789964 6 6 0 0.702796 0.958189 0.262511 7 1 0 0.536063 1.325971 1.271906 8 1 0 1.362714 1.659587 -0.235879 9 6 0 -0.659698 0.916521 -0.482072 10 1 0 -1.010177 1.936461 -0.615570 11 1 0 -0.515474 0.483063 -1.464706 12 6 0 -1.697007 0.135464 0.287181 13 1 0 -1.955672 0.539482 1.251725 14 6 0 -2.275738 -0.969833 -0.132905 15 1 0 -3.007380 -1.486268 0.458953 16 1 0 -2.043253 -1.402348 -1.088602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071452 1.9303462 1.6596470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6658602258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.692661223 A.U. after 8 cycles Convg = 0.3793D-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 -0.000005949 -0.000003836 0.000003711 2 1 -0.000000200 0.000002130 -0.000000678 3 1 0.000002719 0.000000885 0.000000237 4 6 0.000003784 0.000002469 -0.000005312 5 1 -0.000003479 0.000000169 0.000000391 6 6 -0.000009214 -0.000003835 -0.000007184 7 1 -0.000002321 -0.000000664 0.000001219 8 1 0.000001024 -0.000000935 -0.000000630 9 6 0.000009966 0.000004070 0.000011273 10 1 -0.000000050 -0.000000879 0.000001415 11 1 0.000000255 0.000000925 -0.000000506 12 6 -0.000006499 0.000004610 -0.000007527 13 1 0.000001558 0.000000136 0.000000823 14 6 0.000012504 -0.000005601 0.000002553 15 1 -0.000002502 -0.000000263 -0.000001125 16 1 -0.000001595 0.000000618 0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012504 RMS 0.000004271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015954 RMS 0.000002909 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.76D-08 DEPred=-3.91D-08 R= 7.07D-01 Trust test= 7.07D-01 RLast= 3.90D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00259 0.00361 0.01288 0.01729 Eigenvalues --- 0.02660 0.02673 0.02844 0.03918 0.04358 Eigenvalues --- 0.04801 0.05281 0.05403 0.09040 0.09509 Eigenvalues --- 0.12439 0.13051 0.14459 0.15821 0.15902 Eigenvalues --- 0.16000 0.16010 0.16035 0.20724 0.21896 Eigenvalues --- 0.22129 0.24095 0.27391 0.28532 0.30558 Eigenvalues --- 0.36844 0.37172 0.37205 0.37228 0.37230 Eigenvalues --- 0.37232 0.37251 0.37279 0.37421 0.37458 Eigenvalues --- 0.54357 0.61698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.19956561D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81522 0.16056 0.01773 0.00594 0.00055 Iteration 1 RMS(Cart)= 0.00013048 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48745 0.00000 0.00000 0.00001 0.00001 2.48746 R4 2.03161 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85056 0.00000 0.00001 -0.00001 0.00000 2.85056 R6 2.05446 0.00000 -0.00001 0.00000 0.00000 2.05445 R7 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R8 2.93518 0.00002 0.00000 0.00004 0.00004 2.93522 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.04777 0.00000 0.00000 0.00000 0.00000 2.04776 R11 2.85205 0.00000 0.00001 0.00001 0.00002 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48776 0.00001 0.00001 0.00001 0.00002 2.48778 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.02913 0.00000 0.00000 0.00002 0.00002 2.02915 A2 2.12864 0.00000 0.00001 -0.00002 -0.00001 2.12863 A3 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12541 A4 2.09288 0.00000 0.00000 -0.00001 -0.00001 2.09288 A5 2.17354 0.00000 -0.00001 -0.00001 -0.00002 2.17352 A6 2.01665 0.00000 0.00000 0.00002 0.00002 2.01667 A7 1.91508 0.00000 -0.00001 0.00002 0.00000 1.91508 A8 1.91543 0.00000 -0.00002 0.00001 -0.00002 1.91541 A9 1.95080 0.00001 0.00001 0.00001 0.00002 1.95082 A10 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87679 A11 1.89613 0.00000 0.00002 0.00001 0.00002 1.89615 A12 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90800 A13 1.89296 0.00000 0.00000 -0.00001 0.00000 1.89296 A14 1.90570 0.00000 0.00001 -0.00001 0.00000 1.90571 A15 1.95245 0.00000 0.00000 0.00000 0.00000 1.95245 A16 1.88279 0.00000 0.00000 0.00000 -0.00001 1.88278 A17 1.90357 0.00000 -0.00001 0.00001 0.00000 1.90357 A18 1.92480 0.00000 -0.00001 0.00001 0.00000 1.92480 A19 2.01231 0.00000 0.00001 0.00000 0.00001 2.01232 A20 2.18219 0.00000 -0.00001 0.00000 -0.00001 2.18218 A21 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A22 2.12659 0.00000 0.00000 0.00000 0.00000 2.12658 A23 2.12548 0.00000 0.00001 -0.00002 -0.00001 2.12547 A24 2.03111 0.00000 -0.00001 0.00002 0.00002 2.03113 D1 3.13590 0.00000 -0.00002 0.00005 0.00004 3.13594 D2 0.01131 0.00000 -0.00001 0.00006 0.00006 0.01137 D3 -0.00721 0.00000 0.00000 0.00004 0.00004 -0.00717 D4 -3.13180 0.00000 0.00001 0.00005 0.00006 -3.13174 D5 -2.06916 0.00000 -0.00008 -0.00003 -0.00011 -2.06927 D6 -0.01051 0.00000 -0.00010 -0.00003 -0.00013 -0.01063 D7 2.10938 0.00000 -0.00010 -0.00005 -0.00015 2.10923 D8 1.08877 0.00000 -0.00007 -0.00002 -0.00009 1.08868 D9 -3.13576 0.00000 -0.00009 -0.00002 -0.00011 -3.13587 D10 -1.01587 0.00000 -0.00009 -0.00004 -0.00013 -1.01601 D11 -3.00170 0.00000 0.00006 0.00004 0.00011 -3.00159 D12 -0.95425 0.00000 0.00007 0.00003 0.00010 -0.95415 D13 1.18126 0.00000 0.00007 0.00004 0.00011 1.18136 D14 1.16583 0.00000 0.00006 0.00001 0.00007 1.16591 D15 -3.06990 0.00000 0.00006 0.00000 0.00006 -3.06984 D16 -0.93440 0.00000 0.00006 0.00001 0.00007 -0.93432 D17 -0.87753 0.00000 0.00005 0.00004 0.00008 -0.87745 D18 1.16992 0.00000 0.00005 0.00003 0.00008 1.16999 D19 -2.97776 0.00000 0.00005 0.00003 0.00008 -2.97768 D20 1.09033 0.00000 -0.00021 0.00008 -0.00013 1.09020 D21 -2.04547 0.00000 -0.00023 0.00004 -0.00020 -2.04567 D22 -1.00369 0.00000 -0.00021 0.00008 -0.00013 -1.00382 D23 2.14369 0.00000 -0.00024 0.00004 -0.00020 2.14349 D24 -3.06829 0.00000 -0.00020 0.00008 -0.00012 -3.06841 D25 0.07909 0.00000 -0.00022 0.00003 -0.00019 0.07890 D26 3.13899 0.00000 0.00003 -0.00006 -0.00003 3.13896 D27 -0.00590 0.00000 0.00005 -0.00001 0.00004 -0.00586 D28 0.00341 0.00000 0.00000 -0.00010 -0.00010 0.00331 D29 -3.14147 0.00000 0.00002 -0.00005 -0.00003 -3.14150 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.902824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9621 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7772 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9134 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5346 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5454 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7258 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.746 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7725 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5327 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6403 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3214 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4587 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1886 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8669 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8759 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0666 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2829 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.03 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6724 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8445 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7813 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6741 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6483 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4132 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.439 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -118.554 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.6019 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8589 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 62.3819 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.666 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2052 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9846 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6745 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6811 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.7973 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8926 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.537 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2788 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0314 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.6131 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4716 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.1969 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5073 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8242 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8001 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5314 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8507 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3381 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1956 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.754770 -1.912984 0.556339 2 1 0 -4.392048 -1.282421 1.149192 3 1 0 -4.007977 -2.955903 0.532327 4 6 0 -2.722151 -1.434950 -0.105352 5 1 0 -2.103346 -2.096618 -0.684207 6 6 0 -2.303280 0.014176 -0.105904 7 1 0 -2.355847 0.410949 -1.116721 8 1 0 -2.984673 0.592718 0.507965 9 6 0 -0.854442 0.195304 0.423802 10 1 0 -0.659289 1.258506 0.535386 11 1 0 -0.773299 -0.262308 1.402711 12 6 0 0.166200 -0.397225 -0.516948 13 1 0 0.204176 0.050305 -1.496111 14 6 0 0.975486 -1.393331 -0.223841 15 1 0 1.682170 -1.776963 -0.934983 16 1 0 0.966328 -1.864543 0.741743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073485 1.824438 0.000000 4 C 1.316303 2.094207 2.091239 0.000000 5 H 2.073614 3.043423 2.417838 1.075079 0.000000 6 C 2.501866 2.760323 3.483489 1.508449 2.197694 7 H 3.186970 3.485395 4.096899 2.136442 2.557091 8 H 2.621818 2.430642 3.693298 2.134599 3.070918 9 C 3.588084 3.901861 4.459447 2.534969 2.835551 10 H 4.431793 4.557034 5.382840 3.452629 3.850917 11 H 3.511444 3.768321 4.298390 2.728986 3.080412 12 C 4.338604 4.933277 5.007152 3.096588 2.840203 13 H 4.872403 5.468003 5.558244 3.564208 3.254708 14 C 4.822244 5.541474 5.277151 3.699768 3.191513 15 H 5.639403 6.440845 5.993385 4.494808 3.807256 16 H 4.724985 5.405281 5.096923 3.808804 3.392652 6 7 8 9 10 6 C 0.000000 7 H 1.087171 0.000000 8 H 1.084363 1.751590 0.000000 9 C 1.553232 2.161927 2.168619 0.000000 10 H 2.159240 2.515178 2.418974 1.086708 0.000000 11 H 2.166380 3.050453 2.534130 1.083631 1.754459 12 C 2.537034 2.715436 3.458097 1.509242 2.128446 13 H 2.867284 2.612990 3.805166 2.197217 2.516407 14 C 3.570055 3.892356 4.490300 2.508354 3.206424 15 H 4.447400 4.596256 5.429265 3.488629 4.105909 16 H 3.865026 4.434928 4.658668 2.767536 3.526847 11 12 13 14 15 11 H 0.000000 12 C 2.141484 0.000000 13 H 3.075118 1.077258 0.000000 14 C 2.642562 1.316466 2.073083 0.000000 15 H 3.713263 2.092031 2.416245 1.073452 0.000000 16 H 2.455674 2.092255 3.042287 1.074466 1.825243 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 2.537756 -0.683537 -0.181323 2 1 0 3.142862 0.061269 -0.665387 3 1 0 2.954590 -1.671203 -0.125323 4 6 0 1.352413 -0.402118 0.317095 5 1 0 0.772594 -1.174129 0.789964 6 6 0 0.702796 0.958189 0.262511 7 1 0 0.536063 1.325971 1.271906 8 1 0 1.362714 1.659587 -0.235879 9 6 0 -0.659698 0.916521 -0.482072 10 1 0 -1.010177 1.936461 -0.615570 11 1 0 -0.515474 0.483063 -1.464706 12 6 0 -1.697007 0.135464 0.287181 13 1 0 -1.955672 0.539482 1.251725 14 6 0 -2.275738 -0.969833 -0.132905 15 1 0 -3.007380 -1.486268 0.458953 16 1 0 -2.043253 -1.402348 -1.088602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071452 1.9303462 1.6596470 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01304 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53734 1.59664 1.63882 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77062 2.01321 2.08158 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195725 0.399797 0.396778 0.544573 -0.038967 -0.080356 2 H 0.399797 0.472548 -0.021973 -0.054819 0.002189 -0.001840 3 H 0.396778 -0.021973 0.467846 -0.051773 -0.001941 0.002671 4 C 0.544573 -0.054819 -0.051773 5.290718 0.394983 0.265657 5 H -0.038967 0.002189 -0.001941 0.394983 0.441871 -0.039533 6 C -0.080356 -0.001840 0.002671 0.265657 -0.039533 5.462632 7 H 0.000663 0.000083 -0.000066 -0.048372 -0.000047 0.383745 8 H 0.001973 0.002396 0.000058 -0.050606 0.002173 0.393966 9 C 0.000541 0.000012 -0.000070 -0.090471 -0.001728 0.248853 10 H -0.000026 -0.000001 0.000001 0.004086 0.000020 -0.044838 11 H 0.000862 0.000046 -0.000011 -0.000314 0.000339 -0.041345 12 C 0.000198 -0.000001 0.000001 -0.000173 0.004262 -0.091481 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039 14 C 0.000054 0.000000 0.000000 0.000109 0.001675 0.000614 15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 16 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 7 8 9 10 11 12 1 C 0.000663 0.001973 0.000541 -0.000026 0.000862 0.000198 2 H 0.000083 0.002396 0.000012 -0.000001 0.000046 -0.000001 3 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 4 C -0.048372 -0.050606 -0.090471 0.004086 -0.000314 -0.000173 5 H -0.000047 0.002173 -0.001728 0.000020 0.000339 0.004262 6 C 0.383745 0.393966 0.248853 -0.044838 -0.041345 -0.091481 7 H 0.514263 -0.023283 -0.048722 -0.000458 0.003158 -0.001454 8 H -0.023283 0.491664 -0.037508 -0.002192 -0.000745 0.003525 9 C -0.048722 -0.037508 5.455962 0.386856 0.388731 0.270164 10 H -0.000458 -0.002192 0.386856 0.503823 -0.021919 -0.048692 11 H 0.003158 -0.000745 0.388731 -0.021919 0.489420 -0.048855 12 C -0.001454 0.003525 0.270164 -0.048692 -0.048855 5.288901 13 H 0.001978 -0.000037 -0.040631 -0.000655 0.002209 0.397757 14 C 0.000181 -0.000048 -0.078903 0.001061 0.001849 0.541976 15 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051578 16 H 0.000006 0.000000 -0.001786 0.000055 0.002247 -0.054378 13 14 15 16 1 C 0.000000 0.000054 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000109 0.000002 0.000066 5 H 0.000078 0.001675 0.000035 0.000050 6 C 0.000039 0.000614 -0.000071 0.000001 7 H 0.001978 0.000181 0.000000 0.000006 8 H -0.000037 -0.000048 0.000001 0.000000 9 C -0.040631 -0.078903 0.002579 -0.001786 10 H -0.000655 0.001061 -0.000063 0.000055 11 H 0.002209 0.001849 0.000054 0.002247 12 C 0.397757 0.541976 -0.051578 -0.054378 13 H 0.460404 -0.041057 -0.002096 0.002299 14 C -0.041057 5.195649 0.395994 0.399408 15 H -0.002096 0.395994 0.466345 -0.021370 16 H 0.002299 0.399408 -0.021370 0.464953 Mulliken atomic charges: 1 1 C -0.421820 2 H 0.201564 3 H 0.208479 4 C -0.203819 5 H 0.234542 6 C -0.458713 7 H 0.218325 8 H 0.218664 9 C -0.453879 10 H 0.222944 11 H 0.224274 12 C -0.210171 13 H 0.219560 14 C -0.418563 15 H 0.210167 16 H 0.208446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011777 4 C 0.030723 6 C -0.021724 9 C -0.006661 12 C 0.009388 14 C 0.000051 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2969 Z= 0.0517 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4375 ZZ= -39.2192 XY= 0.8901 XZ= -2.1011 YZ= 0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4645 ZZ= -0.3173 XY= 0.8901 XZ= -2.1011 YZ= 0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7526 YYY= -0.4737 ZZZ= 0.0852 XYY= 0.1298 XXY= -4.9250 XXZ= -1.0519 XZZ= -4.0067 YZZ= 0.8155 YYZ= -0.1327 XYZ= -1.8092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7767 YYYY= -212.9153 ZZZZ= -89.9978 XXXY= 11.2200 XXXZ= -30.2844 YYYX= -2.8051 YYYZ= -1.4220 ZZZX= -2.5789 ZZZY= 2.9706 XXYY= -148.5230 XXZZ= -145.8651 YYZZ= -50.9631 XXYZ= -1.2998 YYXZ= 0.0209 ZZXY= 3.3539 N-N= 2.176658602258D+02 E-N=-9.735485430643D+02 KE= 2.312811009008D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\22-Oct-2012\0\\# opt hf/3-21g geom=connectivity\\gauche optimisation\\0,1\C,-3.75477031 47,-1.9129835383,0.5563389802\H,-4.3920476557,-1.2824208896,1.14919203 86\H,-4.0079768106,-2.9559026815,0.5323268975\C,-2.7221506567,-1.43494 99958,-0.105352245\H,-2.1033463359,-2.0966178264,-0.6842069428\C,-2.30 32801065,0.0141760448,-0.1059044409\H,-2.3558468024,0.4109485003,-1.11 67209534\H,-2.9846731771,0.5927181674,0.507964604\C,-0.8544417488,0.19 53039767,0.423801827\H,-0.6592888973,1.2585061197,0.5353857935\H,-0.77 32994859,-0.2623083594,1.4027105366\C,0.1662003809,-0.3972247599,-0.51 69483007\H,0.2041757012,0.0503048375,-1.4961113266\C,0.9754856283,-1.3 933312113,-0.2238412755\H,1.6821699166,-1.7769632867,-0.9349833143\H,0 .9663275345,-1.8645430075,0.7417425918\\Version=EM64L-G09RevC.01\State =1-A\HF=-231.6926612\RMSD=3.793e-09\RMSF=4.271e-06\Dipole=0.0386726,0. 1257071,-0.025771\Quadrupole=-1.0364081,0.8223363,0.2140718,-0.9805511 ,-1.4023875,-0.2255434\PG=C01 [X(C6H10)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 1 minutes 36.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 13:12:09 2012.