Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87459/Gau-30946.inp" -scrdir="/home/scan-user-1/run/87459/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30947. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6460193.cx1b/rwf -------------------------------------------------------------------- # opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.12458 -1.05237 -0.29833 C -2.60948 -1.05237 -0.29833 C -2.05755 0.35871 -0.29833 C -2.60721 1.16325 0.86233 C -4.12234 1.16391 0.86184 C -4.67514 -0.24671 0.86055 H -0.93895 0.32472 -0.23562 H -2.23693 -1.598 0.60823 H -4.49727 -0.61934 -1.26372 H -4.50018 -2.10659 -0.23483 H -2.23468 0.7284 1.82694 H -4.49766 1.71334 1.76396 H -4.40913 -0.75243 1.82586 H -5.79368 -0.21165 0.79561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1218 estimate D2E/DX2 ! ! R4 R(1,10) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,7) 1.1209 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,11) 1.1218 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,12) 1.121 estimate D2E/DX2 ! ! R13 R(6,13) 1.1218 estimate D2E/DX2 ! ! R14 R(6,14) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A12 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,11) 109.4111 estimate D2E/DX2 ! ! A15 A(5,4,11) 109.4233 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A18 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A20 A(1,6,13) 109.4108 estimate D2E/DX2 ! ! A21 A(1,6,14) 109.5686 estimate D2E/DX2 ! ! A22 A(5,6,13) 109.42 estimate D2E/DX2 ! ! A23 A(5,6,14) 109.5728 estimate D2E/DX2 ! ! A24 A(13,6,14) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 65.8411 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -173.1163 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D6 D(10,1,2,8) -55.5104 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -65.9633 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 176.4253 estimate D2E/DX2 ! ! D10 D(9,1,6,5) -65.9498 estimate D2E/DX2 ! ! D11 D(9,1,6,13) 173.0046 estimate D2E/DX2 ! ! D12 D(9,1,6,14) 55.3933 estimate D2E/DX2 ! ! D13 D(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D14 D(10,1,6,13) 55.3981 estimate D2E/DX2 ! ! D15 D(10,1,6,14) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 65.7936 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D23 D(7,3,4,11) -55.5468 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D25 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D26 D(11,4,5,6) -65.785 estimate D2E/DX2 ! ! D27 D(11,4,5,12) 55.5927 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 65.8876 estimate D2E/DX2 ! ! D30 D(4,5,6,14) -176.4932 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -55.4866 estimate D2E/DX2 ! ! D33 D(12,5,6,14) 62.1326 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.124584 -1.052366 -0.298330 2 6 0 -2.609478 -1.052366 -0.298330 3 6 0 -2.057547 0.358712 -0.298330 4 6 0 -2.607210 1.163249 0.862331 5 6 0 -4.122335 1.163910 0.861842 6 6 0 -4.675135 -0.246711 0.860546 7 1 0 -0.938948 0.324721 -0.235616 8 1 0 -2.236929 -1.598000 0.608232 9 1 0 -4.497272 -0.619337 -1.263715 10 1 0 -4.500181 -2.106586 -0.234828 11 1 0 -2.234675 0.728404 1.826942 12 1 0 -4.497655 1.713338 1.763956 13 1 0 -4.409131 -0.752433 1.825861 14 1 0 -5.793683 -0.211650 0.795608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 1.121775 2.164081 2.800144 3.357085 2.799739 10 H 1.120931 2.165680 3.471050 3.934326 3.470100 11 H 3.355545 2.797928 2.164446 1.121761 2.164334 12 H 3.470061 3.932856 3.470182 2.165481 1.120958 13 H 2.164050 2.800160 3.358091 2.800919 2.164245 14 H 2.165501 3.470254 3.934555 3.471082 2.165631 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 2.164017 3.822290 3.093722 0.000000 10 H 2.165546 4.312034 2.468141 1.808460 0.000000 11 H 2.800110 2.469011 2.626293 4.060531 4.173797 12 H 2.165512 4.311721 4.172714 3.822063 4.311260 13 H 1.121760 4.177573 2.629841 3.093697 2.467480 14 H 1.120980 4.991950 3.821986 2.467327 2.515100 11 12 13 14 11 H 0.000000 12 H 2.468834 0.000000 13 H 2.630806 2.468136 0.000000 14 H 3.822812 2.514551 1.808550 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.882174 -1.083030 -0.222806 2 6 0 0.553763 -1.344459 0.183749 3 6 0 1.482621 -0.273739 -0.351554 4 6 0 1.032682 1.108193 0.077819 5 6 0 -0.403015 1.369910 -0.329468 6 6 0 -1.332386 0.299022 0.204301 7 1 0 2.524331 -0.461213 0.017290 8 1 0 0.624699 -1.373522 1.302895 9 1 0 -0.977495 -1.178527 -1.336436 10 1 0 -1.550068 -1.855261 0.239863 11 1 0 1.127444 1.201800 1.191643 12 1 0 -0.725360 2.372341 0.054941 13 1 0 -1.359068 0.352824 1.324453 14 1 0 -2.373433 0.486179 -0.166900 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0280010 4.7695260 2.7403014 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.1772842145 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023098. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.507118296 A.U. after 21 cycles NFock= 21 Conv=0.82D-09 -V/T= 2.0038 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.28338 -11.27931 -11.26823 -11.25084 -11.23268 Alpha occ. eigenvalues -- -11.23165 -1.11992 -1.00010 -0.98332 -0.81201 Alpha occ. eigenvalues -- -0.78885 -0.70181 -0.64149 -0.59326 -0.57190 Alpha occ. eigenvalues -- -0.55296 -0.53119 -0.49281 -0.47420 -0.46337 Alpha occ. eigenvalues -- -0.33147 -0.24937 Alpha virt. eigenvalues -- 0.03218 0.04449 0.23319 0.26245 0.28241 Alpha virt. eigenvalues -- 0.29171 0.30776 0.32256 0.32935 0.33072 Alpha virt. eigenvalues -- 0.39815 0.40979 0.43485 0.45592 0.48876 Alpha virt. eigenvalues -- 0.49219 0.70663 0.74639 0.76449 0.77473 Alpha virt. eigenvalues -- 0.78173 0.79801 0.80731 0.83591 0.83782 Alpha virt. eigenvalues -- 0.86027 0.88222 0.93125 0.98396 1.00377 Alpha virt. eigenvalues -- 1.02579 1.03621 1.07473 1.09973 1.11154 Alpha virt. eigenvalues -- 1.12365 1.12943 1.15339 1.15802 1.20506 Alpha virt. eigenvalues -- 1.21695 1.22773 1.28942 1.35841 1.48532 Alpha virt. eigenvalues -- 1.59226 1.65061 1.65435 1.77159 1.85122 Alpha virt. eigenvalues -- 1.86064 1.92896 1.98059 2.03892 2.04782 Alpha virt. eigenvalues -- 2.20361 2.22185 2.22525 2.26296 2.27597 Alpha virt. eigenvalues -- 2.28434 2.32033 2.41436 2.42322 2.47558 Alpha virt. eigenvalues -- 2.50641 2.63632 2.64582 2.67239 2.68451 Alpha virt. eigenvalues -- 2.68911 2.70845 2.94638 2.95764 3.00439 Alpha virt. eigenvalues -- 3.04911 3.05620 3.13845 4.47404 4.58853 Alpha virt. eigenvalues -- 4.62477 4.86451 4.89776 4.94952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180934 0.319566 -0.069051 -0.018064 -0.056643 0.316514 2 C 0.319566 5.234262 0.482549 -0.032924 -0.021175 -0.055777 3 C -0.069051 0.482549 5.268631 0.304574 -0.086002 -0.003737 4 C -0.018064 -0.032924 0.304574 5.251687 0.497786 -0.074756 5 C -0.056643 -0.021175 -0.086002 0.497786 5.327420 0.331955 6 C 0.316514 -0.055777 -0.003737 -0.074756 0.331955 5.108300 7 H 0.004387 -0.052622 0.385857 -0.060101 0.004130 -0.000281 8 H -0.057034 0.375562 -0.044058 0.004207 0.001198 0.005877 9 H 0.397758 -0.037913 -0.005543 -0.000614 -0.001048 -0.036211 10 H 0.392791 -0.042863 0.004748 -0.000386 0.004240 -0.037971 11 H 0.001101 -0.002597 -0.041686 0.364667 -0.039453 0.008444 12 H 0.005178 -0.000311 0.004105 -0.049457 0.386758 -0.062243 13 H -0.044725 0.000710 0.003129 -0.021924 -0.059217 0.408784 14 H -0.034951 0.005690 -0.000690 0.007681 -0.040641 0.383620 7 8 9 10 11 12 1 C 0.004387 -0.057034 0.397758 0.392791 0.001101 0.005178 2 C -0.052622 0.375562 -0.037913 -0.042863 -0.002597 -0.000311 3 C 0.385857 -0.044058 -0.005543 0.004748 -0.041686 0.004105 4 C -0.060101 0.004207 -0.000614 -0.000386 0.364667 -0.049457 5 C 0.004130 0.001198 -0.001048 0.004240 -0.039453 0.386758 6 C -0.000281 0.005877 -0.036211 -0.037971 0.008444 -0.062243 7 H 0.562653 -0.003538 -0.000010 -0.000098 -0.002214 -0.000156 8 H -0.003538 0.508497 0.003342 -0.004248 -0.001594 0.000058 9 H -0.000010 0.003342 0.518390 -0.023596 -0.000003 -0.000055 10 H -0.000098 -0.004248 -0.023596 0.550358 0.000039 -0.000132 11 H -0.002214 -0.001594 -0.000003 0.000039 0.471407 -0.001915 12 H -0.000156 0.000058 -0.000055 -0.000132 -0.001915 0.587951 13 H 0.000001 0.001086 0.004483 -0.000860 0.001182 -0.004335 14 H 0.000017 -0.000328 -0.004556 -0.003853 -0.000477 -0.001452 13 14 1 C -0.044725 -0.034951 2 C 0.000710 0.005690 3 C 0.003129 -0.000690 4 C -0.021924 0.007681 5 C -0.059217 -0.040641 6 C 0.408784 0.383620 7 H 0.000001 0.000017 8 H 0.001086 -0.000328 9 H 0.004483 -0.004556 10 H -0.000860 -0.003853 11 H 0.001182 -0.000477 12 H -0.004335 -0.001452 13 H 0.589575 -0.035033 14 H -0.035033 0.554623 Mulliken charges: 1 1 C -0.337761 2 C -0.172157 3 C -0.202827 4 C -0.172377 5 C -0.249307 6 C -0.292518 7 H 0.161973 8 H 0.210972 9 H 0.185576 10 H 0.161830 11 H 0.243098 12 H 0.136005 13 H 0.157145 14 H 0.170348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009645 2 C 0.038815 3 C -0.040854 4 C 0.070721 5 C -0.113302 6 C 0.034975 Electronic spatial extent (au): = 508.4281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5289 Y= -0.6610 Z= 2.3396 Tot= 2.4881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3848 YY= -41.5522 ZZ= -37.5762 XY= 0.4030 XZ= 1.5948 YZ= 1.3826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7862 YY= -2.3811 ZZ= 1.5949 XY= 0.4030 XZ= 1.5948 YZ= 1.3826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3915 YYY= -0.3817 ZZZ= 7.4286 XYY= -4.5454 XXY= -1.0997 XXZ= 2.6847 XZZ= -0.6412 YZZ= -2.2877 YYZ= 4.8991 XYZ= 0.1140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.1192 YYYY= -329.2809 ZZZZ= -78.2839 XXXY= -3.3347 XXXZ= 5.8331 YYYX= 1.8210 YYYZ= 5.6870 ZZZX= 5.4580 ZZZY= 4.4346 XXYY= -112.9938 XXZZ= -70.6235 YYZZ= -68.0254 XXYZ= -0.3719 YYXZ= 1.0297 ZZXY= 2.4240 N-N= 2.151772842145D+02 E-N=-9.682828619255D+02 KE= 2.306222507256D+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 -0.012279688 -0.025619139 -0.029030272 2 6 -0.006369739 0.125553662 0.049011994 3 6 0.047985468 -0.119103108 0.059755697 4 6 -0.151640558 -0.043133480 -0.058720293 5 6 0.113818665 0.021524922 0.084196352 6 6 -0.042445676 -0.001466041 -0.024872044 7 1 -0.022790134 0.001647884 -0.006087957 8 1 0.024262408 -0.018592709 -0.051961287 9 1 0.006838809 -0.010821200 0.020884938 10 1 0.005735519 0.019636806 -0.003032806 11 1 0.016308519 0.056056788 -0.013490601 12 1 0.006708658 -0.012652971 -0.015844200 13 1 -0.006911926 0.014294852 -0.013839706 14 1 0.020779675 -0.007326267 0.003030186 ------------------------------------------------------------------- Cartesian Forces: Max 0.151640558 RMS 0.049124271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101862535 RMS 0.022947237 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.00863 0.01017 0.02191 0.02591 Eigenvalues --- 0.03397 0.04135 0.04590 0.04839 0.05617 Eigenvalues --- 0.06260 0.07557 0.08613 0.08752 0.09174 Eigenvalues --- 0.09188 0.11845 0.11941 0.12531 0.16641 Eigenvalues --- 0.16868 0.22901 0.29536 0.29559 0.29719 Eigenvalues --- 0.30833 0.30841 0.30842 0.31384 0.31385 Eigenvalues --- 0.31386 0.31386 0.31465 0.31467 0.31470 Eigenvalues --- 0.31476 RFO step: Lambda=-1.32314039D-01 EMin= 7.99012069D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.06155009 RMS(Int)= 0.00505714 Iteration 2 RMS(Cart)= 0.00488275 RMS(Int)= 0.00140478 Iteration 3 RMS(Cart)= 0.00001321 RMS(Int)= 0.00140474 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00961 0.00000 0.01545 0.01600 2.87914 R2 2.86291 0.01039 0.00000 0.01534 0.01479 2.87770 R3 2.11985 -0.02442 0.00000 -0.03801 -0.03801 2.08184 R4 2.11825 -0.02056 0.00000 -0.03194 -0.03194 2.08631 R5 2.86327 -0.09642 0.00000 -0.15641 -0.15624 2.70704 R6 2.11983 -0.02489 0.00000 -0.03874 -0.03874 2.08110 R7 2.86376 -0.01043 0.00000 -0.01542 -0.01493 2.84883 R8 2.11814 -0.02313 0.00000 -0.03593 -0.03593 2.08221 R9 2.86317 -0.10186 0.00000 -0.16080 -0.16129 2.70188 R10 2.11982 -0.02791 0.00000 -0.04344 -0.04344 2.07638 R11 2.86307 0.01116 0.00000 0.02206 0.02188 2.88495 R12 2.11830 -0.02120 0.00000 -0.03293 -0.03293 2.08537 R13 2.11982 -0.01999 0.00000 -0.03111 -0.03111 2.08870 R14 2.11834 -0.02114 0.00000 -0.03284 -0.03284 2.08550 A1 1.94271 -0.00595 0.00000 -0.00386 -0.00379 1.93892 A2 1.90946 0.00161 0.00000 0.00188 0.00195 1.91142 A3 1.91248 0.00289 0.00000 0.00348 0.00308 1.91556 A4 1.90952 -0.00296 0.00000 -0.01869 -0.01936 1.89016 A5 1.91244 0.00654 0.00000 0.02166 0.02226 1.93470 A6 1.87599 -0.00201 0.00000 -0.00457 -0.00442 1.87157 A7 1.94364 -0.00259 0.00000 0.00698 0.00540 1.94904 A8 1.90933 0.02072 0.00000 0.07919 0.07818 1.98751 A9 1.90923 0.00773 0.00000 0.03145 0.02760 1.93683 A10 1.94153 0.02372 0.00000 0.05699 0.05287 1.99440 A11 1.91271 0.00710 0.00000 0.04935 0.04531 1.95802 A12 1.91264 0.01085 0.00000 0.04735 0.04189 1.95453 A13 1.94195 0.02057 0.00000 0.05750 0.05580 1.99775 A14 1.90958 -0.00266 0.00000 0.01209 0.00979 1.91937 A15 1.90980 0.00856 0.00000 0.03235 0.02992 1.93971 A16 1.94385 0.01166 0.00000 0.04300 0.03993 1.98378 A17 1.91216 -0.00241 0.00000 0.00762 0.00560 1.91776 A18 1.91227 0.01531 0.00000 0.04784 0.04665 1.95892 A19 1.94248 -0.01647 0.00000 -0.02293 -0.02473 1.91775 A20 1.90958 0.00714 0.00000 0.00944 0.00954 1.91912 A21 1.91233 0.00413 0.00000 0.00913 0.00993 1.92226 A22 1.90974 -0.00142 0.00000 -0.00914 -0.00837 1.90137 A23 1.91241 0.01145 0.00000 0.02270 0.02312 1.93553 A24 1.87608 -0.00442 0.00000 -0.00873 -0.00898 1.86711 D1 -0.96330 -0.00241 0.00000 -0.00076 -0.00030 -0.96360 D2 1.14929 0.01946 0.00000 0.09610 0.09776 1.24705 D3 1.14914 -0.00887 0.00000 -0.02541 -0.02557 1.12357 D4 -3.02145 0.01300 0.00000 0.07145 0.07249 -2.94896 D5 -3.08143 -0.00868 0.00000 -0.02781 -0.02798 -3.10941 D6 -0.96884 0.01319 0.00000 0.06905 0.07008 -0.89876 D7 0.96137 -0.00799 0.00000 -0.02014 -0.01988 0.94148 D8 -1.15128 -0.00034 0.00000 -0.00017 0.00009 -1.15119 D9 3.07920 -0.00159 0.00000 -0.00045 -0.00054 3.07866 D10 -1.15104 -0.00420 0.00000 -0.00753 -0.00729 -1.15833 D11 3.01950 0.00345 0.00000 0.01244 0.01269 3.03219 D12 0.96679 0.00220 0.00000 0.01216 0.01206 0.97885 D13 3.07952 -0.00385 0.00000 -0.00369 -0.00329 3.07624 D14 0.96688 0.00380 0.00000 0.01627 0.01669 0.98357 D15 -1.08583 0.00255 0.00000 0.01599 0.01606 -1.06977 D16 0.96442 -0.01899 0.00000 -0.07156 -0.07096 0.89346 D17 3.08217 0.01491 0.00000 0.05831 0.06030 -3.14071 D18 -1.14823 -0.04846 0.00000 -0.19634 -0.19628 -1.34451 D19 0.96952 -0.01456 0.00000 -0.06647 -0.06501 0.90451 D20 -0.96406 0.02008 0.00000 0.11034 0.11201 -0.85205 D21 1.14832 0.04229 0.00000 0.19602 0.19760 1.34592 D22 -3.08185 -0.01163 0.00000 -0.02069 -0.02097 -3.10282 D23 -0.96948 0.01059 0.00000 0.06498 0.06462 -0.90486 D24 0.96409 -0.02953 0.00000 -0.12252 -0.12158 0.84251 D25 3.08253 -0.00427 0.00000 -0.02905 -0.02845 3.05408 D26 -1.14816 -0.04518 0.00000 -0.19633 -0.19664 -1.34481 D27 0.97028 -0.01992 0.00000 -0.10286 -0.10351 0.86676 D28 -0.96260 0.01225 0.00000 0.06112 0.06195 -0.90065 D29 1.14995 0.00961 0.00000 0.05203 0.05284 1.20279 D30 -3.08039 0.01011 0.00000 0.04935 0.05044 -3.02995 D31 -3.08097 -0.00269 0.00000 -0.00892 -0.00950 -3.09048 D32 -0.96842 -0.00533 0.00000 -0.01801 -0.01862 -0.98704 D33 1.08442 -0.00482 0.00000 -0.02069 -0.02101 1.06341 Item Value Threshold Converged? Maximum Force 0.101863 0.000015 NO RMS Force 0.022947 0.000010 NO Maximum Displacement 0.322843 0.000060 NO RMS Displacement 0.061613 0.000040 NO Predicted change in Energy=-7.937410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.125519 -1.051014 -0.299331 2 6 0 -2.602187 -1.048863 -0.272261 3 6 0 -2.075573 0.282909 -0.238781 4 6 0 -2.667608 1.156489 0.837794 5 6 0 -4.096220 1.141518 0.893395 6 6 0 -4.695549 -0.262407 0.872043 7 1 0 -0.973937 0.294377 -0.219923 8 1 0 -2.169795 -1.664043 0.532340 9 1 0 -4.477667 -0.585588 -1.233691 10 1 0 -4.497390 -2.090499 -0.291327 11 1 0 -2.230432 0.899245 1.812474 12 1 0 -4.444273 1.731075 1.758878 13 1 0 -4.452553 -0.770728 1.822958 14 1 0 -5.796067 -0.219591 0.801597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523575 0.000000 3 C 2.446487 1.432501 0.000000 4 C 2.879519 2.469834 1.507535 0.000000 5 C 2.496127 2.896318 2.470232 1.429772 0.000000 6 C 1.522811 2.511993 2.897512 2.475275 1.526649 7 H 3.427660 2.111452 1.101857 2.174977 3.421371 8 H 2.211863 1.101269 2.096217 2.880368 3.422374 9 H 1.101661 2.157868 2.741202 3.256101 2.766385 10 H 1.104029 2.162675 3.391316 3.894348 3.465607 11 H 3.443049 2.877403 2.147440 1.098772 2.093936 12 H 3.475320 3.904723 3.420317 2.082086 1.103531 13 H 2.165554 2.809121 3.318276 2.805484 2.155863 14 H 2.166573 3.470121 3.895764 3.417918 2.179570 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 2.908507 2.414826 0.000000 9 H 2.141502 3.752091 3.099710 0.000000 10 H 2.175917 4.255285 2.505592 1.775724 0.000000 11 H 2.882820 2.464809 2.865809 4.066191 4.301586 12 H 2.196267 4.245349 4.266670 3.784641 4.337117 13 H 1.105295 4.172359 2.770323 3.062354 2.492791 14 H 1.103601 4.955866 3.912645 2.452453 2.526131 11 12 13 14 11 H 0.000000 12 H 2.365566 0.000000 13 H 2.779702 2.502637 0.000000 14 H 3.871359 2.559070 1.775377 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.779593 -1.146998 -0.233873 2 6 0 0.680615 -1.274001 0.181991 3 6 0 1.465005 -0.175985 -0.298796 4 6 0 0.894608 1.181502 0.024526 5 6 0 -0.491672 1.331797 -0.291524 6 6 0 -1.363463 0.185701 0.215526 7 1 0 2.523229 -0.259794 -0.003455 8 1 0 0.824995 -1.417473 1.264286 9 1 0 -0.856160 -1.205701 -1.331301 10 1 0 -1.360123 -1.989924 0.180059 11 1 0 1.090284 1.429867 1.076821 12 1 0 -0.851308 2.315460 0.056111 13 1 0 -1.403858 0.226873 1.319315 14 1 0 -2.400054 0.288595 -0.148931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0968580 4.9147166 2.7760193 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6641994471 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.83D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999125 -0.000033 -0.002277 -0.041773 Ang= -4.80 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023582. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.589248681 A.U. after 19 cycles NFock= 19 Conv=0.40D-09 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004552082 -0.020591983 -0.010519006 2 6 -0.016972684 0.095354991 0.036310186 3 6 0.042366282 -0.085749164 0.048297390 4 6 -0.111215217 -0.034674140 -0.053075264 5 6 0.081011477 0.010139745 0.070403661 6 6 -0.032519228 0.006368801 -0.033893852 7 1 -0.011873556 0.001434690 0.001157948 8 1 0.019469000 -0.021866369 -0.045678558 9 1 0.004724356 -0.007076701 0.009112247 10 1 0.001656287 0.010935415 0.000070332 11 1 0.019600940 0.050929430 -0.010118901 12 1 -0.000344311 -0.011737634 -0.006837876 13 1 -0.002003435 0.011878328 -0.005925095 14 1 0.010652171 -0.005345409 0.000696787 ------------------------------------------------------------------- Cartesian Forces: Max 0.111215217 RMS 0.037779399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063696081 RMS 0.016385494 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-02 DEPred=-7.94D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 5.0454D-01 1.6178D+00 Trust test= 1.03D+00 RLast= 5.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.559 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88559. Iteration 1 RMS(Cart)= 0.08338778 RMS(Int)= 0.03461056 Iteration 2 RMS(Cart)= 0.03272335 RMS(Int)= 0.00740516 Iteration 3 RMS(Cart)= 0.00147275 RMS(Int)= 0.00727000 Iteration 4 RMS(Cart)= 0.00000493 RMS(Int)= 0.00726999 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00726999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87914 0.00635 0.03018 0.00000 0.03306 2.91220 R2 2.87770 0.00464 0.02788 0.00000 0.02396 2.90165 R3 2.08184 -0.01223 -0.07167 0.00000 -0.07167 2.01017 R4 2.08631 -0.01085 -0.06023 0.00000 -0.06023 2.02609 R5 2.70704 -0.06020 -0.29460 0.00000 -0.29281 2.41422 R6 2.08110 -0.01351 -0.07304 0.00000 -0.07304 2.00805 R7 2.84883 -0.00367 -0.02815 0.00000 -0.02521 2.82362 R8 2.08221 -0.01184 -0.06775 0.00000 -0.06775 2.01446 R9 2.70188 -0.06370 -0.30413 0.00000 -0.30600 2.39588 R10 2.07638 -0.01310 -0.08192 0.00000 -0.08192 1.99446 R11 2.88495 0.00389 0.04125 0.00000 0.03949 2.92444 R12 2.08537 -0.01153 -0.06210 0.00000 -0.06210 2.02328 R13 2.08870 -0.01100 -0.05867 0.00000 -0.05867 2.03004 R14 2.08550 -0.01087 -0.06192 0.00000 -0.06192 2.02358 A1 1.93892 -0.00108 -0.00715 0.00000 -0.00530 1.93363 A2 1.91142 -0.00087 0.00369 0.00000 0.00351 1.91493 A3 1.91556 0.00174 0.00581 0.00000 0.00313 1.91870 A4 1.89016 -0.00426 -0.03650 0.00000 -0.04060 1.84956 A5 1.93470 0.00516 0.04197 0.00000 0.04480 1.97950 A6 1.87157 -0.00082 -0.00834 0.00000 -0.00720 1.86437 A7 1.94904 -0.00389 0.01018 0.00000 0.00172 1.95075 A8 1.98751 0.01533 0.14741 0.00000 0.14135 2.12886 A9 1.93683 0.00792 0.05205 0.00000 0.03032 1.96715 A10 1.99440 0.01841 0.09970 0.00000 0.07903 2.07343 A11 1.95802 0.00800 0.08545 0.00000 0.06452 2.02254 A12 1.95453 0.00207 0.07899 0.00000 0.05121 2.00574 A13 1.99775 0.01034 0.10521 0.00000 0.09800 2.09575 A14 1.91937 -0.00241 0.01845 0.00000 0.00611 1.92548 A15 1.93971 0.01006 0.05641 0.00000 0.04327 1.98298 A16 1.98378 0.01215 0.07529 0.00000 0.05981 2.04359 A17 1.91776 0.00042 0.01056 0.00000 0.00036 1.91813 A18 1.95892 0.00761 0.08796 0.00000 0.08194 2.04086 A19 1.91775 -0.01104 -0.04663 0.00000 -0.05670 1.86105 A20 1.91912 0.00592 0.01799 0.00000 0.01904 1.93816 A21 1.92226 0.00272 0.01872 0.00000 0.02271 1.94496 A22 1.90137 -0.00338 -0.01578 0.00000 -0.01162 1.88976 A23 1.93553 0.00835 0.04359 0.00000 0.04624 1.98177 A24 1.86711 -0.00226 -0.01693 0.00000 -0.01842 1.84868 D1 -0.96360 0.00105 -0.00057 0.00000 0.00162 -0.96198 D2 1.24705 0.02125 0.18433 0.00000 0.19389 1.44094 D3 1.12357 -0.00548 -0.04822 0.00000 -0.04941 1.07416 D4 -2.94896 0.01472 0.13668 0.00000 0.14285 -2.80611 D5 -3.10941 -0.00597 -0.05277 0.00000 -0.05425 3.11952 D6 -0.89876 0.01423 0.13214 0.00000 0.13802 -0.76075 D7 0.94148 -0.00728 -0.03749 0.00000 -0.03626 0.90522 D8 -1.15119 0.00012 0.00017 0.00000 0.00129 -1.14990 D9 3.07866 -0.00234 -0.00102 0.00000 -0.00195 3.07672 D10 -1.15833 -0.00282 -0.01374 0.00000 -0.01250 -1.17083 D11 3.03219 0.00458 0.02392 0.00000 0.02505 3.05724 D12 0.97885 0.00212 0.02274 0.00000 0.02181 1.00067 D13 3.07624 -0.00221 -0.00619 0.00000 -0.00364 3.07260 D14 0.98357 0.00518 0.03147 0.00000 0.03391 1.01748 D15 -1.06977 0.00273 0.03028 0.00000 0.03067 -1.03909 D16 0.89346 -0.01529 -0.13381 0.00000 -0.12915 0.76430 D17 -3.14071 0.01122 0.11371 0.00000 0.12188 -3.01884 D18 -1.34451 -0.03914 -0.37010 0.00000 -0.36511 -1.70962 D19 0.90451 -0.01263 -0.12258 0.00000 -0.11408 0.79042 D20 -0.85205 0.02165 0.21121 0.00000 0.21785 -0.63420 D21 1.34592 0.04126 0.37259 0.00000 0.37759 1.72351 D22 -3.10282 -0.00777 -0.03953 0.00000 -0.03735 -3.14016 D23 -0.90486 0.01184 0.12185 0.00000 0.12240 -0.78246 D24 0.84251 -0.02658 -0.22924 0.00000 -0.22406 0.61845 D25 3.05408 -0.00659 -0.05364 0.00000 -0.05201 3.00207 D26 -1.34481 -0.03991 -0.37079 0.00000 -0.37076 -1.71557 D27 0.86676 -0.01992 -0.19518 0.00000 -0.19871 0.66805 D28 -0.90065 0.01261 0.11681 0.00000 0.11929 -0.78136 D29 1.20279 0.01102 0.09963 0.00000 0.10262 1.30541 D30 -3.02995 0.01109 0.09511 0.00000 0.09989 -2.93005 D31 -3.09048 -0.00416 -0.01792 0.00000 -0.02138 -3.11186 D32 -0.98704 -0.00575 -0.03510 0.00000 -0.03805 -1.02509 D33 1.06341 -0.00567 -0.03962 0.00000 -0.04078 1.02263 Item Value Threshold Converged? Maximum Force 0.063696 0.000015 NO RMS Force 0.016385 0.000010 NO Maximum Displacement 0.511383 0.000060 NO RMS Displacement 0.110964 0.000040 NO Predicted change in Energy=-9.652015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.120950 -1.042530 -0.293591 2 6 0 -2.582174 -1.038815 -0.209640 3 6 0 -2.115405 0.147025 -0.119924 4 6 0 -2.779947 1.114087 0.805165 5 6 0 -4.039697 1.094624 0.946872 6 6 0 -4.733417 -0.287755 0.895072 7 1 0 -1.054471 0.234942 -0.175196 8 1 0 -2.049677 -1.735756 0.390252 9 1 0 -4.434077 -0.519364 -1.165245 10 1 0 -4.479335 -2.048412 -0.389957 11 1 0 -2.252622 1.169857 1.717709 12 1 0 -4.327256 1.752049 1.741504 13 1 0 -4.536220 -0.798458 1.819358 14 1 0 -5.799521 -0.228616 0.813788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541069 0.000000 3 C 2.338250 1.277552 0.000000 4 C 2.767047 2.388290 1.494193 0.000000 5 C 2.472404 2.830805 2.395599 1.267845 0.000000 6 C 1.535488 2.532257 2.841344 2.406094 1.547547 7 H 3.324040 1.989351 1.066004 2.170545 3.302978 8 H 2.288750 1.062615 1.951785 2.971035 3.504435 9 H 1.063735 2.147686 2.629260 3.047429 2.687291 10 H 1.072159 2.156623 3.237441 3.783865 3.443700 11 H 3.525711 2.949832 2.107584 1.055424 1.947688 12 H 3.463213 3.826381 3.306554 1.917783 1.070672 13 H 2.167158 2.827172 3.242699 2.787635 2.142785 14 H 2.169411 3.472053 3.819114 3.304657 2.205823 6 7 8 9 10 6 C 0.000000 7 H 3.866953 0.000000 8 H 3.090957 2.278995 0.000000 9 H 2.094792 3.601515 3.095892 0.000000 10 H 2.194487 4.121835 2.570938 1.714966 0.000000 11 H 2.992609 2.427493 3.200925 3.990443 4.444971 12 H 2.245487 4.084908 4.379273 3.690517 4.360018 13 H 1.074248 4.143517 3.017245 2.999364 2.539034 14 H 1.070833 4.869135 4.063519 2.421889 2.550206 11 12 13 14 11 H 0.000000 12 H 2.154906 0.000000 13 H 3.016524 2.560237 0.000000 14 H 3.918328 2.636523 1.712256 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.329551 -1.318251 -0.255423 2 6 0 1.091257 -0.912137 0.181924 3 6 0 1.386253 0.269448 -0.204045 4 6 0 0.367473 1.351810 -0.051757 5 6 0 -0.862178 1.095903 -0.224675 6 6 0 -1.363940 -0.294369 0.233889 7 1 0 2.394156 0.574853 -0.039048 8 1 0 1.466162 -1.132582 1.151460 9 1 0 -0.393169 -1.314045 -1.317246 10 1 0 -0.537883 -2.320327 0.063899 11 1 0 0.563174 1.919947 0.815907 12 1 0 -1.453823 1.942392 0.057726 13 1 0 -1.427675 -0.292632 1.306243 14 1 0 -2.346833 -0.532029 -0.118418 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3910685 5.1177387 2.8760231 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 223.7287553217 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984965 -0.000405 -0.003577 -0.172715 Ang= -19.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023447. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.661662013 A.U. after 17 cycles NFock= 17 Conv=0.63D-09 -V/T= 1.9973 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 0.008983575 -0.017543413 0.023703564 2 6 -0.078552521 -0.034425897 0.008994517 3 6 0.067858454 0.061778804 0.034970274 4 6 0.060392813 -0.022351915 -0.066426923 5 6 -0.086652597 -0.015052964 0.059159855 6 6 -0.006353385 0.019351880 -0.045467907 7 1 0.014889517 0.004130853 0.010970729 8 1 0.015752581 -0.038294881 -0.034036423 9 1 0.000940184 0.004432617 -0.015980645 10 1 -0.007647917 -0.009185475 0.003230033 11 1 0.032345142 0.048665620 0.002476616 12 1 -0.016653377 -0.003979253 0.012009398 13 1 0.005888182 0.002852277 0.011256529 14 1 -0.011190652 -0.000378252 -0.004859618 ------------------------------------------------------------------- Cartesian Forces: Max 0.086652597 RMS 0.033857545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111794596 RMS 0.021411854 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00685 0.00731 0.00816 0.01330 0.01527 Eigenvalues --- 0.02144 0.02520 0.03808 0.04433 0.05738 Eigenvalues --- 0.06397 0.08091 0.08608 0.09154 0.10200 Eigenvalues --- 0.11022 0.12791 0.13333 0.14017 0.17692 Eigenvalues --- 0.18032 0.22329 0.29131 0.29484 0.29892 Eigenvalues --- 0.30566 0.30841 0.30871 0.31385 0.31385 Eigenvalues --- 0.31386 0.31432 0.31466 0.31468 0.31474 Eigenvalues --- 0.53591 RFO step: Lambda=-1.00852428D-01 EMin= 6.85196677D-03 Quartic linear search produced a step of -0.03168. Iteration 1 RMS(Cart)= 0.09310522 RMS(Int)= 0.01671086 Iteration 2 RMS(Cart)= 0.01555409 RMS(Int)= 0.00199007 Iteration 3 RMS(Cart)= 0.00046094 RMS(Int)= 0.00193973 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00193973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91220 0.00561 -0.00105 0.00309 0.00242 2.91462 R2 2.90165 0.00096 -0.00076 -0.00166 -0.00179 2.89986 R3 2.01017 0.01500 0.00227 0.02600 0.02827 2.03843 R4 2.02609 0.01088 0.00191 0.01878 0.02069 2.04678 R5 2.41422 0.09979 0.00928 0.14834 0.15885 2.57308 R6 2.00805 0.01380 0.00231 0.02324 0.02555 2.03360 R7 2.82362 0.00308 0.00080 0.00884 0.00950 2.83312 R8 2.01446 0.01459 0.00215 0.02485 0.02699 2.04145 R9 2.39588 0.11179 0.00970 0.17046 0.17936 2.57524 R10 1.99446 0.02087 0.00260 0.03594 0.03854 2.03300 R11 2.92444 -0.00218 -0.00125 -0.00673 -0.00925 2.91519 R12 2.02328 0.01094 0.00197 0.01861 0.02058 2.04385 R13 2.03004 0.00941 0.00186 0.01614 0.01800 2.04804 R14 2.02358 0.01149 0.00196 0.02005 0.02201 2.04559 A1 1.93363 0.01525 0.00017 0.03177 0.02967 1.96330 A2 1.91493 -0.00489 -0.00011 -0.02242 -0.02185 1.89308 A3 1.91870 -0.00547 -0.00010 0.00139 0.00158 1.92028 A4 1.84956 -0.00820 0.00129 -0.02834 -0.02531 1.82426 A5 1.97950 0.00004 -0.00142 0.01313 0.01099 1.99049 A6 1.86437 0.00243 0.00023 0.00065 0.00060 1.86496 A7 1.95075 0.00279 -0.00005 0.01796 0.01631 1.96707 A8 2.12886 0.00019 -0.00448 0.03306 0.02209 2.15095 A9 1.96715 0.00859 -0.00096 0.05806 0.05373 2.02088 A10 2.07343 -0.00585 -0.00250 0.02078 0.01532 2.08875 A11 2.02254 0.01833 -0.00204 0.07371 0.06665 2.08919 A12 2.00574 -0.00345 -0.00162 0.00913 0.00310 2.00884 A13 2.09575 -0.01712 -0.00310 -0.00678 -0.01380 2.08195 A14 1.92548 0.00509 -0.00019 0.02007 0.01881 1.94429 A15 1.98298 0.01713 -0.00137 0.06588 0.06557 2.04856 A16 2.04359 0.01162 -0.00190 0.05347 0.04665 2.09025 A17 1.91813 0.01102 -0.00001 0.05190 0.05046 1.96859 A18 2.04086 -0.00952 -0.00260 -0.00102 -0.00665 2.03421 A19 1.86105 0.01068 0.00180 0.02263 0.02328 1.88433 A20 1.93816 -0.00197 -0.00060 0.00243 0.00184 1.93999 A21 1.94496 -0.00227 -0.00072 -0.00504 -0.00497 1.93999 A22 1.88976 -0.00546 0.00037 -0.02684 -0.02627 1.86349 A23 1.98177 -0.00484 -0.00147 -0.00349 -0.00454 1.97723 A24 1.84868 0.00337 0.00058 0.00900 0.00933 1.85801 D1 -0.96198 0.00557 -0.00005 0.02963 0.02805 -0.93393 D2 1.44094 0.02455 -0.00614 0.19740 0.18964 1.63058 D3 1.07416 0.00162 0.00157 0.00021 0.00097 1.07513 D4 -2.80611 0.02060 -0.00453 0.16798 0.16256 -2.64355 D5 3.11952 -0.00154 0.00172 -0.01145 -0.01014 3.10938 D6 -0.76075 0.01744 -0.00437 0.15632 0.15145 -0.60930 D7 0.90522 0.00043 0.00115 -0.01301 -0.01208 0.89314 D8 -1.14990 0.00172 -0.00004 0.00448 0.00470 -1.14520 D9 3.07672 0.00024 0.00006 -0.00513 -0.00496 3.07175 D10 -1.17083 0.00294 0.00040 0.01355 0.01365 -1.15717 D11 3.05724 0.00423 -0.00079 0.03104 0.03044 3.08768 D12 1.00067 0.00275 -0.00069 0.02143 0.02078 1.02144 D13 3.07260 0.00513 0.00012 0.02354 0.02305 3.09565 D14 1.01748 0.00643 -0.00107 0.04102 0.03984 1.05731 D15 -1.03909 0.00495 -0.00097 0.03142 0.03018 -1.00892 D16 0.76430 -0.00744 0.00409 -0.10104 -0.10083 0.66348 D17 -3.01884 0.00563 -0.00386 0.06425 0.06095 -2.95788 D18 -1.70962 -0.02114 0.01157 -0.24341 -0.23704 -1.94667 D19 0.79042 -0.00806 0.00361 -0.07813 -0.07526 0.71516 D20 -0.63420 0.02352 -0.00690 0.21244 0.20265 -0.43154 D21 1.72351 0.03806 -0.01196 0.33422 0.32007 2.04358 D22 -3.14016 0.00286 0.00118 0.02593 0.02567 -3.11449 D23 -0.78246 0.01740 -0.00388 0.14771 0.14309 -0.63937 D24 0.61845 -0.01756 0.00710 -0.18857 -0.18319 0.43526 D25 3.00207 -0.00750 0.00165 -0.07464 -0.07067 2.93140 D26 -1.71557 -0.02695 0.01175 -0.29391 -0.28559 -2.00115 D27 0.66805 -0.01689 0.00630 -0.17999 -0.17306 0.49499 D28 -0.78136 0.01534 -0.00378 0.10774 0.10480 -0.67656 D29 1.30541 0.01598 -0.00325 0.10879 0.10542 1.41083 D30 -2.93005 0.01367 -0.00316 0.10016 0.09728 -2.83277 D31 -3.11186 -0.00514 0.00068 -0.03929 -0.03758 3.13375 D32 -1.02509 -0.00450 0.00121 -0.03823 -0.03696 -1.06205 D33 1.02263 -0.00681 0.00129 -0.04686 -0.04510 0.97753 Item Value Threshold Converged? Maximum Force 0.111795 0.000015 NO RMS Force 0.021412 0.000010 NO Maximum Displacement 0.523637 0.000060 NO RMS Displacement 0.101758 0.000040 NO Predicted change in Energy=-8.197871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.135536 -1.062624 -0.277264 2 6 0 -2.596091 -1.101021 -0.190774 3 6 0 -2.046387 0.137088 -0.053285 4 6 0 -2.730258 1.162201 0.800605 5 6 0 -4.073458 1.066724 1.009926 6 6 0 -4.770629 -0.304698 0.896201 7 1 0 -0.978005 0.262434 -0.152644 8 1 0 -2.050889 -1.908655 0.265901 9 1 0 -4.414610 -0.493143 -1.149840 10 1 0 -4.524161 -2.063750 -0.418126 11 1 0 -2.118114 1.446954 1.638205 12 1 0 -4.422775 1.722990 1.795461 13 1 0 -4.599755 -0.821044 1.833622 14 1 0 -5.844099 -0.230578 0.778178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542351 0.000000 3 C 2.419508 1.361613 0.000000 4 C 2.843669 2.474471 1.499221 0.000000 5 C 2.488943 2.885033 2.470558 1.362761 0.000000 6 C 1.534540 2.558175 2.918594 2.514765 1.542653 7 H 3.426559 2.116285 1.080289 2.188300 3.402981 8 H 2.314422 1.076136 2.070498 3.190236 3.673859 9 H 1.078693 2.143906 2.684791 3.062914 2.685919 10 H 1.083109 2.167023 3.334090 3.887178 3.470207 11 H 3.746598 3.172665 2.140569 1.075816 2.088703 12 H 3.484012 3.906014 3.402964 2.041773 1.081560 13 H 2.174787 2.862034 3.316342 2.914687 2.125825 14 H 2.173809 3.499443 3.905013 3.411208 2.207232 6 7 8 9 10 6 C 0.000000 7 H 3.975639 0.000000 8 H 3.219773 2.457618 0.000000 9 H 2.085316 3.657260 3.097607 0.000000 10 H 2.209630 4.249333 2.570801 1.736148 0.000000 11 H 3.264152 2.431065 3.625996 4.100130 4.726796 12 H 2.245259 4.218386 4.599374 3.685934 4.387442 13 H 1.083776 4.270392 3.183922 3.007131 2.573014 14 H 1.082479 4.978791 4.179331 2.414463 2.556150 11 12 13 14 11 H 0.000000 12 H 2.326454 0.000000 13 H 3.367572 2.550468 0.000000 14 H 4.175730 2.621346 1.735224 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.723995 -1.167581 -0.264812 2 6 0 0.749917 -1.239991 0.183726 3 6 0 1.458902 -0.129362 -0.159548 4 6 0 0.809901 1.219724 -0.079361 5 6 0 -0.546782 1.313144 -0.167683 6 6 0 -1.424609 0.106859 0.224839 7 1 0 2.534188 -0.127470 -0.055726 8 1 0 1.069509 -1.740594 1.081126 9 1 0 -0.750514 -1.094487 -1.340698 10 1 0 -1.237813 -2.083402 0.000495 11 1 0 1.303469 1.850699 0.638720 12 1 0 -0.918185 2.291085 0.107023 13 1 0 -1.506003 0.117835 1.305498 14 1 0 -2.434652 0.169576 -0.159404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1258326 4.9159487 2.7162243 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3893830888 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.44D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988726 -0.005474 -0.000442 0.149633 Ang= -17.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023159. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.728171152 A.U. after 16 cycles NFock= 16 Conv=0.64D-09 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007987210 -0.011698595 0.008138867 2 6 -0.020782699 0.057173021 0.022969336 3 6 0.014773406 -0.026263104 0.026507883 4 6 -0.049384440 -0.038213430 -0.026160131 5 6 0.038102535 -0.007711165 0.038118672 6 6 0.002948527 0.016618183 -0.026962118 7 1 0.001646278 -0.004819912 0.009964839 8 1 0.005654740 -0.016934446 -0.035525925 9 1 0.002983815 -0.002277587 -0.008310676 10 1 -0.004485150 -0.001073542 0.004767013 11 1 0.006992491 0.037075386 -0.015507104 12 1 -0.006445762 -0.004334531 0.000312780 13 1 0.001741351 0.002726521 0.005536968 14 1 -0.001732303 -0.000266800 -0.003850404 ------------------------------------------------------------------- Cartesian Forces: Max 0.057173021 RMS 0.020863516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027621131 RMS 0.008669448 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.65D-02 DEPred=-8.20D-02 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 8.4853D-01 2.3279D+00 Trust test= 8.11D-01 RLast= 7.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00710 0.00791 0.01103 0.01323 Eigenvalues --- 0.01765 0.01992 0.03629 0.04277 0.05718 Eigenvalues --- 0.06321 0.08355 0.08828 0.09457 0.11026 Eigenvalues --- 0.12162 0.13320 0.13962 0.14711 0.18219 Eigenvalues --- 0.18619 0.22267 0.28456 0.29411 0.29776 Eigenvalues --- 0.30432 0.30830 0.30923 0.31374 0.31385 Eigenvalues --- 0.31388 0.31430 0.31464 0.31468 0.31474 Eigenvalues --- 0.66507 RFO step: Lambda=-8.91151703D-02 EMin= 6.66705702D-03 Quartic linear search produced a step of 0.73337. Iteration 1 RMS(Cart)= 0.07569798 RMS(Int)= 0.06173489 Iteration 2 RMS(Cart)= 0.05021700 RMS(Int)= 0.00896661 Iteration 3 RMS(Cart)= 0.00689381 RMS(Int)= 0.00522352 Iteration 4 RMS(Cart)= 0.00010063 RMS(Int)= 0.00522240 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00522240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91462 -0.01032 0.00178 -0.03081 -0.02656 2.88806 R2 2.89986 -0.00494 -0.00131 -0.01108 -0.01100 2.88886 R3 2.03843 0.00475 0.02073 -0.00649 0.01424 2.05268 R4 2.04678 0.00198 0.01518 -0.00945 0.00573 2.05251 R5 2.57308 -0.02282 0.11650 -0.16467 -0.04654 2.52654 R6 2.03360 0.00050 0.01874 -0.01698 0.00175 2.03536 R7 2.83312 -0.00562 0.00697 -0.02312 -0.01729 2.81583 R8 2.04145 0.00015 0.01980 -0.01869 0.00110 2.04255 R9 2.57524 -0.02762 0.13154 -0.19035 -0.06158 2.51367 R10 2.03300 0.00172 0.02826 -0.02172 0.00654 2.03954 R11 2.91519 -0.01194 -0.00678 -0.02707 -0.03563 2.87956 R12 2.04385 -0.00032 0.01509 -0.01600 -0.00091 2.04294 R13 2.04804 0.00376 0.01320 -0.00257 0.01063 2.05867 R14 2.04559 0.00212 0.01614 -0.00998 0.00616 2.05175 A1 1.96330 -0.00181 0.02176 -0.01786 0.00163 1.96492 A2 1.89308 -0.00302 -0.01602 -0.02003 -0.03493 1.85815 A3 1.92028 0.00335 0.00116 0.02690 0.02755 1.94783 A4 1.82426 0.00037 -0.01856 0.00893 -0.00863 1.81563 A5 1.99049 0.00109 0.00806 0.00424 0.01157 2.00206 A6 1.86496 -0.00039 0.00044 -0.00456 -0.00404 1.86093 A7 1.96707 0.00183 0.01196 0.02154 0.02441 1.99148 A8 2.15095 -0.00191 0.01620 0.00604 0.00640 2.15736 A9 2.02088 0.00608 0.03940 0.03966 0.06667 2.08755 A10 2.08875 0.00207 0.01123 0.02650 0.02276 2.11150 A11 2.08919 0.00240 0.04888 0.00403 0.03971 2.12889 A12 2.00884 0.00069 0.00228 0.02569 0.01480 2.02364 A13 2.08195 0.00378 -0.01012 0.04960 0.02493 2.10688 A14 1.94429 0.00237 0.01379 0.02846 0.03651 1.98080 A15 2.04856 0.00128 0.04809 0.00234 0.04613 2.09469 A16 2.09025 0.00276 0.03421 0.01071 0.02911 2.11935 A17 1.96859 0.00468 0.03701 0.03088 0.06249 2.03108 A18 2.03421 -0.00061 -0.00487 0.02613 0.01282 2.04704 A19 1.88433 -0.00124 0.01707 -0.01013 0.00414 1.88848 A20 1.93999 0.00375 0.00135 0.02077 0.02155 1.96155 A21 1.93999 -0.00203 -0.00365 -0.01099 -0.01242 1.92757 A22 1.86349 -0.00247 -0.01926 -0.00860 -0.02645 1.83704 A23 1.97723 0.00129 -0.00333 0.00581 0.00276 1.97999 A24 1.85801 0.00089 0.00684 0.00441 0.01075 1.86876 D1 -0.93393 0.00347 0.02057 0.03444 0.05541 -0.87852 D2 1.63058 0.01647 0.13908 0.16971 0.30611 1.93668 D3 1.07513 0.00105 0.00071 0.02299 0.02502 1.10015 D4 -2.64355 0.01405 0.11922 0.15826 0.27572 -2.36784 D5 3.10938 0.00071 -0.00744 0.02095 0.01478 3.12417 D6 -0.60930 0.01371 0.11107 0.15622 0.26548 -0.34382 D7 0.89314 -0.00251 -0.00886 -0.01166 -0.01964 0.87350 D8 -1.14520 -0.00087 0.00345 -0.00682 -0.00214 -1.14733 D9 3.07175 -0.00310 -0.00364 -0.01869 -0.02152 3.05023 D10 -1.15717 0.00179 0.01001 0.01597 0.02611 -1.13107 D11 3.08768 0.00343 0.02232 0.02081 0.04361 3.13129 D12 1.02144 0.00120 0.01524 0.00894 0.02423 1.04567 D13 3.09565 0.00148 0.01691 0.01372 0.03057 3.12622 D14 1.05731 0.00312 0.02922 0.01856 0.04807 1.10539 D15 -1.00892 0.00089 0.02213 0.00669 0.02869 -0.98023 D16 0.66348 -0.00988 -0.07394 -0.12400 -0.19998 0.46349 D17 -2.95788 0.00233 0.04470 0.01395 0.06226 -2.89562 D18 -1.94667 -0.01915 -0.17384 -0.23720 -0.41925 -2.36592 D19 0.71516 -0.00694 -0.05520 -0.09925 -0.15701 0.55815 D20 -0.43154 0.01528 0.14862 0.18692 0.33163 -0.09992 D21 2.04358 0.02597 0.23473 0.29787 0.53060 2.57418 D22 -3.11449 0.00318 0.01883 0.06082 0.07801 -3.03649 D23 -0.63937 0.01386 0.10494 0.17177 0.27698 -0.36239 D24 0.43526 -0.01248 -0.13435 -0.15046 -0.28637 0.14889 D25 2.93140 -0.00253 -0.05183 -0.03971 -0.08575 2.84564 D26 -2.00115 -0.02427 -0.20944 -0.27899 -0.49394 -2.49510 D27 0.49499 -0.01432 -0.12692 -0.16824 -0.29333 0.20166 D28 -0.67656 0.00547 0.07686 0.05763 0.13649 -0.54006 D29 1.41083 0.00788 0.07731 0.07203 0.14959 1.56042 D30 -2.83277 0.00811 0.07134 0.07519 0.14751 -2.68526 D31 3.13375 -0.00677 -0.02756 -0.05852 -0.08352 3.05024 D32 -1.06205 -0.00436 -0.02711 -0.04412 -0.07042 -1.13247 D33 0.97753 -0.00413 -0.03307 -0.04096 -0.07250 0.90504 Item Value Threshold Converged? Maximum Force 0.027621 0.000015 NO RMS Force 0.008669 0.000010 NO Maximum Displacement 0.619011 0.000060 NO RMS Displacement 0.125388 0.000040 NO Predicted change in Energy=-6.784253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.126619 -1.060835 -0.256452 2 6 0 -2.603552 -1.123260 -0.146637 3 6 0 -2.024417 0.058045 0.091381 4 6 0 -2.762592 1.147053 0.791009 5 6 0 -4.050391 1.009021 1.094141 6 6 0 -4.770036 -0.322448 0.917337 7 1 0 -0.960624 0.208256 -0.027229 8 1 0 -2.056098 -2.031679 0.040819 9 1 0 -4.347901 -0.433599 -1.115231 10 1 0 -4.552716 -2.037476 -0.466964 11 1 0 -2.129036 1.774520 1.399066 12 1 0 -4.445544 1.691619 1.833492 13 1 0 -4.636090 -0.848314 1.861964 14 1 0 -5.839150 -0.218024 0.759470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528297 0.000000 3 C 2.406685 1.336986 0.000000 4 C 2.798663 2.461462 1.490074 0.000000 5 C 2.472694 2.859982 2.452438 1.330176 0.000000 6 C 1.528720 2.543029 2.892301 2.491028 1.523797 7 H 3.418576 2.118113 1.080873 2.190420 3.383098 8 H 2.306071 1.077065 2.090575 3.341594 3.785835 9 H 1.086229 2.111058 2.663870 2.940309 2.655370 10 H 1.086141 2.176613 3.330954 3.863712 3.459844 11 H 3.843217 3.318357 2.160387 1.079278 2.090592 12 H 3.470675 3.903510 3.400790 2.053205 1.081077 13 H 2.189157 2.870763 3.282877 2.939119 2.093391 14 H 2.162219 3.479882 3.882621 3.365953 2.194836 6 7 8 9 10 6 C 0.000000 7 H 3.960489 0.000000 8 H 3.324939 2.494394 0.000000 9 H 2.078915 3.615159 3.023685 0.000000 10 H 2.214688 4.259085 2.547740 1.742017 0.000000 11 H 3.406497 2.419232 4.041943 4.015077 4.887495 12 H 2.236314 4.219871 4.773476 3.636077 4.382891 13 H 1.089402 4.265493 3.372429 3.019724 2.616288 14 H 1.085739 4.959901 4.256440 2.405161 2.543513 11 12 13 14 11 H 0.000000 12 H 2.358349 0.000000 13 H 3.657711 2.547230 0.000000 14 H 4.259608 2.596613 1.749317 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.638248 -1.196327 -0.285731 2 6 0 0.819580 -1.186218 0.172881 3 6 0 1.454652 -0.031345 -0.051804 4 6 0 0.704789 1.254001 -0.128699 5 6 0 -0.624695 1.268438 -0.088328 6 6 0 -1.423749 0.010192 0.228355 7 1 0 2.530522 0.051804 0.010451 8 1 0 1.226687 -1.888383 0.880904 9 1 0 -0.622913 -1.060784 -1.363362 10 1 0 -1.109183 -2.157297 -0.100102 11 1 0 1.265242 2.101484 0.235317 12 1 0 -1.088047 2.219211 0.135417 13 1 0 -1.531127 0.004107 1.312435 14 1 0 -2.425163 0.017415 -0.191106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1825656 4.9986403 2.7308772 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.7213490590 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.21D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 -0.004789 0.000536 -0.032667 Ang= -3.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023280. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.788810176 A.U. after 17 cycles NFock= 17 Conv=0.24D-09 -V/T= 2.0009 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 0.003419802 -0.007699281 -0.001999634 2 6 -0.012147437 0.024717242 0.020368077 3 6 0.009757234 -0.003060334 0.009617165 4 6 -0.001141889 -0.020979883 -0.008095238 5 6 0.005239245 -0.003793084 0.025932418 6 6 0.005014670 0.009260279 -0.009336918 7 1 0.000328007 -0.006773533 0.011384480 8 1 0.000605991 -0.004006643 -0.027806310 9 1 0.000333234 -0.004680566 -0.004915235 10 1 -0.002055036 0.000668915 0.006241486 11 1 -0.004583242 0.017458329 -0.016507431 12 1 -0.004342458 -0.000693049 -0.003943560 13 1 -0.001420735 -0.001527205 0.000492828 14 1 0.000992614 0.001108813 -0.001432129 ------------------------------------------------------------------- Cartesian Forces: Max 0.027806310 RMS 0.010421868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014633100 RMS 0.004777658 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.06D-02 DEPred=-6.78D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 1.4270D+00 3.6730D+00 Trust test= 8.94D-01 RLast= 1.22D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00635 0.00720 0.00824 0.01061 Eigenvalues --- 0.01137 0.02292 0.03474 0.04262 0.05716 Eigenvalues --- 0.06323 0.08512 0.08883 0.09585 0.11696 Eigenvalues --- 0.14005 0.14186 0.15070 0.15644 0.19075 Eigenvalues --- 0.19517 0.22225 0.27407 0.29291 0.29659 Eigenvalues --- 0.30236 0.30859 0.31057 0.31365 0.31385 Eigenvalues --- 0.31403 0.31432 0.31463 0.31469 0.31476 Eigenvalues --- 0.68996 RFO step: Lambda=-1.91483225D-02 EMin= 5.72609322D-03 Quartic linear search produced a step of 1.09018. Iteration 1 RMS(Cart)= 0.08829483 RMS(Int)= 0.10635270 Iteration 2 RMS(Cart)= 0.06695079 RMS(Int)= 0.03112123 Iteration 3 RMS(Cart)= 0.02666598 RMS(Int)= 0.00920040 Iteration 4 RMS(Cart)= 0.00114153 RMS(Int)= 0.00913127 Iteration 5 RMS(Cart)= 0.00000592 RMS(Int)= 0.00913126 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00913126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88806 -0.00611 -0.02895 -0.00531 -0.03160 2.85646 R2 2.88886 -0.00180 -0.01199 0.00195 -0.00699 2.88187 R3 2.05268 0.00112 0.01553 -0.00782 0.00771 2.06038 R4 2.05251 -0.00100 0.00625 -0.01238 -0.00614 2.04637 R5 2.52654 -0.00579 -0.05074 0.01332 -0.03859 2.48795 R6 2.03536 -0.00115 0.00191 -0.00976 -0.00785 2.02751 R7 2.81583 -0.00420 -0.01884 -0.01020 -0.03278 2.78305 R8 2.04255 -0.00187 0.00120 -0.01301 -0.01181 2.03075 R9 2.51367 0.00154 -0.06713 0.06114 -0.00851 2.50516 R10 2.03954 -0.00184 0.00713 -0.01774 -0.01061 2.02893 R11 2.87956 -0.00492 -0.03885 -0.00079 -0.03852 2.84104 R12 2.04294 -0.00155 -0.00100 -0.00946 -0.01045 2.03249 R13 2.05867 0.00099 0.01159 -0.00535 0.00624 2.06491 R14 2.05175 -0.00066 0.00672 -0.01075 -0.00404 2.04771 A1 1.96492 -0.00192 0.00178 -0.01052 -0.01290 1.95203 A2 1.85815 -0.00107 -0.03808 0.02355 -0.01203 1.84612 A3 1.94783 0.00305 0.03003 0.00503 0.03488 1.98271 A4 1.81563 0.00114 -0.00941 0.02054 0.01223 1.82786 A5 2.00206 -0.00078 0.01261 -0.02842 -0.01539 1.98667 A6 1.86093 -0.00057 -0.00440 -0.00407 -0.00860 1.85233 A7 1.99148 0.00569 0.02662 0.06157 0.06223 2.05371 A8 2.15736 -0.00626 0.00698 -0.05221 -0.06836 2.08899 A9 2.08755 0.00269 0.07268 0.00227 0.05261 2.14016 A10 2.11150 -0.00290 0.02481 -0.02260 -0.01946 2.09204 A11 2.12889 0.00017 0.04329 -0.03026 0.00397 2.13286 A12 2.02364 0.00352 0.01613 0.02385 0.03137 2.05501 A13 2.10688 0.00152 0.02718 0.00729 0.00728 2.11416 A14 1.98080 0.00458 0.03981 0.05184 0.07646 2.05727 A15 2.09469 -0.00325 0.05029 -0.03337 0.00078 2.09547 A16 2.11935 -0.00147 0.03173 -0.02131 -0.01298 2.10637 A17 2.03108 0.00344 0.06813 0.01982 0.07138 2.10247 A18 2.04704 0.00044 0.01398 0.02163 0.01658 2.06361 A19 1.88848 0.00066 0.00452 0.00372 0.00940 1.89787 A20 1.96155 0.00111 0.02349 0.00098 0.02053 1.98208 A21 1.92757 -0.00197 -0.01354 -0.02262 -0.03391 1.89366 A22 1.83704 0.00072 -0.02883 0.05849 0.03017 1.86721 A23 1.97999 -0.00061 0.00301 -0.02654 -0.02609 1.95390 A24 1.86876 0.00026 0.01172 -0.01082 0.00151 1.87027 D1 -0.87852 0.00205 0.06040 0.07561 0.14218 -0.73634 D2 1.93668 0.00995 0.33371 0.11736 0.44187 2.37855 D3 1.10015 0.00183 0.02727 0.10852 0.14350 1.24365 D4 -2.36784 0.00973 0.30058 0.15028 0.44318 -1.92465 D5 3.12417 0.00212 0.01612 0.12004 0.14419 -3.01483 D6 -0.34382 0.01002 0.28942 0.16179 0.44387 0.10005 D7 0.87350 -0.00044 -0.02141 0.00948 -0.00903 0.86447 D8 -1.14733 -0.00235 -0.00233 -0.06471 -0.06477 -1.21210 D9 3.05023 -0.00206 -0.02346 -0.03616 -0.05667 2.99356 D10 -1.13107 0.00106 0.02846 -0.02517 0.00424 -1.12683 D11 3.13129 -0.00084 0.04755 -0.09936 -0.05150 3.07979 D12 1.04567 -0.00056 0.02641 -0.07080 -0.04340 1.00227 D13 3.12622 0.00141 0.03332 -0.01896 0.01471 3.14093 D14 1.10539 -0.00049 0.05241 -0.09315 -0.04103 1.06436 D15 -0.98023 -0.00020 0.03127 -0.06460 -0.03293 -1.01316 D16 0.46349 -0.00624 -0.21802 -0.09027 -0.30419 0.15930 D17 -2.89562 -0.00134 0.06787 -0.25007 -0.17552 -3.07115 D18 -2.36592 -0.01194 -0.45706 -0.11847 -0.58883 -2.95474 D19 0.55815 -0.00703 -0.17117 -0.27827 -0.46016 0.09799 D20 -0.09992 0.00934 0.36153 0.01391 0.36805 0.26813 D21 2.57418 0.01463 0.57845 0.06119 0.64266 -3.06635 D22 -3.03649 0.00506 0.08504 0.17059 0.24797 -2.78852 D23 -0.36239 0.01035 0.30196 0.21787 0.52258 0.16019 D24 0.14889 -0.00523 -0.31219 0.10080 -0.21476 -0.06586 D25 2.84564 0.00083 -0.09349 0.15611 0.07039 2.91603 D26 -2.49510 -0.01303 -0.53849 0.02722 -0.51530 -3.01039 D27 0.20166 -0.00697 -0.31978 0.08253 -0.23015 -0.02850 D28 -0.54006 0.00088 0.14880 -0.10940 0.04278 -0.49728 D29 1.56042 0.00290 0.16308 -0.07475 0.08953 1.64994 D30 -2.68526 0.00334 0.16081 -0.06530 0.09594 -2.58932 D31 3.05024 -0.00595 -0.09105 -0.16462 -0.24971 2.80053 D32 -1.13247 -0.00394 -0.07677 -0.12997 -0.20296 -1.33543 D33 0.90504 -0.00350 -0.07904 -0.12052 -0.19655 0.70849 Item Value Threshold Converged? Maximum Force 0.014633 0.000015 NO RMS Force 0.004778 0.000010 NO Maximum Displacement 0.800081 0.000060 NO RMS Displacement 0.169042 0.000040 NO Predicted change in Energy=-4.239466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116334 -1.053387 -0.226647 2 6 0 -2.608055 -1.101480 -0.139238 3 6 0 -1.984382 -0.016084 0.268552 4 6 0 -2.757636 1.114440 0.809771 5 6 0 -4.022498 0.965949 1.177855 6 6 0 -4.731978 -0.343870 0.974711 7 1 0 -0.912288 0.051758 0.297321 8 1 0 -2.090304 -2.009152 -0.382566 9 1 0 -4.343615 -0.408475 -1.075885 10 1 0 -4.568605 -2.012212 -0.447477 11 1 0 -2.224224 2.010013 1.067020 12 1 0 -4.514674 1.726730 1.757315 13 1 0 -4.639755 -0.904895 1.907848 14 1 0 -5.790419 -0.206456 0.787585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511575 0.000000 3 C 2.422074 1.316566 0.000000 4 C 2.760380 2.415222 1.472727 0.000000 5 C 2.461534 2.830132 2.438265 1.325674 0.000000 6 C 1.525022 2.515135 2.855764 2.460061 1.503415 7 H 3.429549 2.096705 1.074624 2.190253 3.359240 8 H 2.245572 1.072913 2.099404 3.409374 3.875502 9 H 1.090308 2.090390 2.743621 2.896601 2.659229 10 H 1.082894 2.183621 3.342968 3.825733 3.436478 11 H 3.825973 3.359132 2.190923 1.073664 2.082340 12 H 3.438581 3.902677 3.414117 2.088043 1.075546 13 H 2.202746 2.890850 3.244732 2.970835 2.100942 14 H 2.132726 3.433295 3.845979 3.308026 2.156940 6 7 8 9 10 6 C 0.000000 7 H 3.899412 0.000000 8 H 3.404967 2.469276 0.000000 9 H 2.088047 3.724448 2.849608 0.000000 10 H 2.198334 4.264194 2.479153 1.737093 0.000000 11 H 3.440656 2.479591 4.274683 3.864316 4.895724 12 H 2.224203 4.232529 4.941000 3.551814 4.340934 13 H 1.092702 4.171690 3.600705 3.039209 2.603606 14 H 1.083604 4.909501 4.278997 2.367821 2.505786 11 12 13 14 11 H 0.000000 12 H 2.408925 0.000000 13 H 3.877946 2.638894 0.000000 14 H 4.208155 2.510998 1.751238 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.451112 -1.267546 -0.293954 2 6 0 0.983961 -1.030722 0.117556 3 6 0 1.435047 0.205544 0.078672 4 6 0 0.501569 1.319681 -0.158480 5 6 0 -0.808091 1.154328 -0.036572 6 6 0 -1.385496 -0.200368 0.266180 7 1 0 2.459460 0.448437 0.294075 8 1 0 1.584525 -1.855374 0.449843 9 1 0 -0.477936 -1.120302 -1.373941 10 1 0 -0.790399 -2.281092 -0.119978 11 1 0 0.912399 2.306994 -0.254324 12 1 0 -1.464711 2.005645 -0.006419 13 1 0 -1.514214 -0.257554 1.349767 14 1 0 -2.364389 -0.332251 -0.179435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2617103 5.0612767 2.7656866 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1571648530 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997037 -0.002856 -0.001585 -0.076855 Ang= -8.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023397. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.826000605 A.U. after 16 cycles NFock= 16 Conv=0.67D-09 -V/T= 2.0002 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 0.000630861 0.004217557 -0.007173308 2 6 -0.008983102 -0.009151432 0.002118521 3 6 0.004800093 0.006229976 0.004087020 4 6 0.003207627 0.001195006 0.005843291 5 6 0.001034921 0.001316164 0.004419531 6 6 0.000463482 -0.002138701 0.001287218 7 1 0.001364287 -0.001350176 0.000937593 8 1 0.002714561 0.000668989 -0.006400430 9 1 -0.002328366 -0.003262768 -0.003119152 10 1 0.001222231 -0.002534520 0.005401989 11 1 -0.000011887 0.003546391 -0.002924843 12 1 -0.001524312 0.003061798 -0.003282073 13 1 -0.001178539 -0.003982801 -0.003135940 14 1 -0.001411856 0.002184515 0.001940584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009151432 RMS 0.003745582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011348587 RMS 0.002301313 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.72D-02 DEPred=-4.24D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.67D+00 DXNew= 2.4000D+00 5.0164D+00 Trust test= 8.77D-01 RLast= 1.67D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00592 0.00625 0.00639 0.00748 Eigenvalues --- 0.00896 0.02043 0.03587 0.04384 0.05679 Eigenvalues --- 0.06310 0.08637 0.08886 0.09541 0.11864 Eigenvalues --- 0.15075 0.15708 0.15892 0.15951 0.19686 Eigenvalues --- 0.20332 0.22093 0.27427 0.28984 0.29544 Eigenvalues --- 0.30053 0.30922 0.31293 0.31364 0.31386 Eigenvalues --- 0.31424 0.31461 0.31468 0.31471 0.31593 Eigenvalues --- 0.68886 RFO step: Lambda=-6.22458015D-03 EMin= 5.63093199D-03 Quartic linear search produced a step of 0.18832. Iteration 1 RMS(Cart)= 0.06681494 RMS(Int)= 0.00659620 Iteration 2 RMS(Cart)= 0.00553592 RMS(Int)= 0.00225916 Iteration 3 RMS(Cart)= 0.00003332 RMS(Int)= 0.00225888 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00225888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85646 -0.00047 -0.00595 0.00454 -0.00224 2.85422 R2 2.88187 0.00274 -0.00132 0.01072 0.00928 2.89116 R3 2.06038 0.00098 0.00145 0.00394 0.00539 2.06578 R4 2.04637 0.00063 -0.00116 0.00373 0.00257 2.04895 R5 2.48795 0.01135 -0.00727 0.03910 0.03140 2.51935 R6 2.02751 0.00220 -0.00148 0.00912 0.00764 2.03516 R7 2.78305 0.00323 -0.00617 0.01175 0.00593 2.78899 R8 2.03075 0.00130 -0.00222 0.00626 0.00403 2.03478 R9 2.50516 0.00322 -0.00160 -0.00471 -0.00560 2.49957 R10 2.02893 0.00225 -0.00200 0.00990 0.00790 2.03683 R11 2.84104 0.00699 -0.00725 0.02410 0.01721 2.85825 R12 2.03249 0.00110 -0.00197 0.00529 0.00332 2.03581 R13 2.06491 -0.00073 0.00117 -0.00228 -0.00110 2.06380 R14 2.04771 0.00132 -0.00076 0.00599 0.00523 2.05295 A1 1.95203 -0.00158 -0.00243 -0.00341 -0.00852 1.94351 A2 1.84612 0.00100 -0.00226 0.03277 0.03086 1.87699 A3 1.98271 0.00029 0.00657 -0.02906 -0.02288 1.95982 A4 1.82786 0.00157 0.00230 0.03135 0.03432 1.86218 A5 1.98667 -0.00078 -0.00290 -0.02806 -0.03140 1.95527 A6 1.85233 -0.00013 -0.00162 0.00845 0.00719 1.85952 A7 2.05371 0.00069 0.01172 0.01518 0.02267 2.07637 A8 2.08899 0.00106 -0.01287 0.00744 -0.00827 2.08073 A9 2.14016 -0.00172 0.00991 -0.02206 -0.01522 2.12494 A10 2.09204 0.00049 -0.00367 0.01487 0.01058 2.10262 A11 2.13286 -0.00119 0.00075 -0.01169 -0.01201 2.12085 A12 2.05501 0.00073 0.00591 -0.00055 0.00436 2.05937 A13 2.11416 -0.00232 0.00137 -0.00526 -0.01074 2.10342 A14 2.05727 0.00167 0.01440 0.01414 0.01884 2.07611 A15 2.09547 0.00094 0.00015 0.01757 0.00805 2.10351 A16 2.10637 0.00039 -0.00244 0.00500 0.00048 2.10685 A17 2.10247 -0.00122 0.01344 -0.00809 0.00041 2.10287 A18 2.06361 0.00100 0.00312 0.01079 0.00891 2.07252 A19 1.89787 0.00192 0.00177 0.01725 0.01975 1.91762 A20 1.98208 -0.00277 0.00387 -0.03156 -0.02857 1.95350 A21 1.89366 0.00061 -0.00639 0.01249 0.00606 1.89971 A22 1.86721 0.00186 0.00568 0.02371 0.02936 1.89658 A23 1.95390 -0.00163 -0.00491 -0.01315 -0.01844 1.93546 A24 1.87027 -0.00012 0.00028 -0.01012 -0.00966 1.86061 D1 -0.73634 0.00030 0.02678 0.06500 0.09220 -0.64413 D2 2.37855 0.00160 0.08321 0.08772 0.16934 2.54789 D3 1.24365 0.00195 0.02702 0.11868 0.14654 1.39019 D4 -1.92465 0.00326 0.08346 0.14141 0.22368 -1.70097 D5 -3.01483 0.00258 0.02715 0.13404 0.16200 -2.85284 D6 0.10005 0.00388 0.08359 0.15677 0.23914 0.33919 D7 0.86447 0.00055 -0.00170 -0.02750 -0.02919 0.83528 D8 -1.21210 -0.00137 -0.01220 -0.04935 -0.06133 -1.27343 D9 2.99356 0.00010 -0.01067 -0.02545 -0.03587 2.95769 D10 -1.12683 -0.00076 0.00080 -0.08184 -0.08124 -1.20807 D11 3.07979 -0.00268 -0.00970 -0.10368 -0.11339 2.96641 D12 1.00227 -0.00122 -0.00817 -0.07979 -0.08793 0.91434 D13 3.14093 -0.00119 0.00277 -0.09719 -0.09445 3.04648 D14 1.06436 -0.00311 -0.00773 -0.11903 -0.12659 0.93777 D15 -1.01316 -0.00164 -0.00620 -0.09514 -0.10114 -1.11430 D16 0.15930 -0.00019 -0.05728 -0.00140 -0.05877 0.10053 D17 -3.07115 0.00035 -0.03305 0.03428 0.00108 -3.07007 D18 -2.95474 -0.00158 -0.11089 -0.02535 -0.13808 -3.09283 D19 0.09799 -0.00104 -0.08666 0.01033 -0.07823 0.01976 D20 0.26813 0.00038 0.06931 -0.09887 -0.03095 0.23719 D21 -3.06635 0.00221 0.12102 0.05804 0.17995 -2.88640 D22 -2.78852 -0.00004 0.04670 -0.13237 -0.08789 -2.87640 D23 0.16019 0.00179 0.09841 0.02454 0.12301 0.28320 D24 -0.06586 -0.00021 -0.04044 0.13526 0.09373 0.02786 D25 2.91603 0.00117 0.01326 0.19304 0.20624 3.12227 D26 -3.01039 -0.00215 -0.09704 -0.02460 -0.12163 -3.13202 D27 -0.02850 -0.00077 -0.04334 0.03317 -0.00911 -0.03761 D28 -0.49728 -0.00074 0.00806 -0.07557 -0.06739 -0.56467 D29 1.64994 -0.00184 0.01686 -0.08928 -0.07193 1.57802 D30 -2.58932 -0.00175 0.01807 -0.09431 -0.07624 -2.66556 D31 2.80053 -0.00189 -0.04702 -0.13040 -0.17723 2.62330 D32 -1.33543 -0.00299 -0.03822 -0.14411 -0.18177 -1.51720 D33 0.70849 -0.00290 -0.03701 -0.14914 -0.18608 0.52240 Item Value Threshold Converged? Maximum Force 0.011349 0.000015 NO RMS Force 0.002301 0.000010 NO Maximum Displacement 0.309787 0.000060 NO RMS Displacement 0.068233 0.000040 NO Predicted change in Energy=-5.366450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.125134 -1.061603 -0.227025 2 6 0 -2.616586 -1.090066 -0.158113 3 6 0 -1.972393 -0.029649 0.329641 4 6 0 -2.723345 1.100065 0.911023 5 6 0 -4.007295 0.973910 1.202789 6 6 0 -4.724487 -0.339181 0.981108 7 1 0 -0.896854 0.020932 0.337635 8 1 0 -2.088644 -1.944627 -0.546498 9 1 0 -4.403742 -0.480805 -1.110232 10 1 0 -4.549404 -2.050331 -0.361276 11 1 0 -2.213184 2.034651 1.078463 12 1 0 -4.550661 1.793084 1.643575 13 1 0 -4.649271 -0.936689 1.892178 14 1 0 -5.783771 -0.176813 0.802899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510389 0.000000 3 C 2.451347 1.333182 0.000000 4 C 2.816553 2.439492 1.475868 0.000000 5 C 2.490295 2.836569 2.431120 1.322713 0.000000 6 C 1.529935 2.510956 2.845038 2.465950 1.512519 7 H 3.451451 2.106553 1.076758 2.197583 3.366230 8 H 2.242562 1.076958 2.109094 3.434728 3.906288 9 H 1.093163 2.114629 2.861509 3.067303 2.761056 10 H 1.084256 2.167757 3.346866 3.857230 3.447639 11 H 3.866088 3.384629 2.209083 1.077846 2.087932 12 H 3.439398 3.911430 3.419977 2.087101 1.077304 13 H 2.186629 2.891199 3.229539 2.969886 2.130206 14 H 2.143520 3.433459 3.843467 3.317878 2.154053 6 7 8 9 10 6 C 0.000000 7 H 3.898014 0.000000 8 H 3.443647 2.462819 0.000000 9 H 2.120528 3.827052 2.796471 0.000000 10 H 2.181899 4.256728 2.469984 1.745155 0.000000 11 H 3.457050 2.517263 4.300076 3.989542 4.921163 12 H 2.239561 4.265713 4.982813 3.574298 4.334889 13 H 1.092118 4.173042 3.676941 3.046733 2.515597 14 H 1.086373 4.912997 4.312772 2.378437 2.527654 11 12 13 14 11 H 0.000000 12 H 2.416920 0.000000 13 H 3.927532 2.742843 0.000000 14 H 4.208990 2.471394 1.746720 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.902588 -1.032992 -0.278528 2 6 0 0.534118 -1.323847 0.085555 3 6 0 1.412404 -0.320955 0.099512 4 6 0 0.964241 1.069361 -0.111099 5 6 0 -0.320610 1.377502 -0.049646 6 6 0 -1.353852 0.320981 0.272671 7 1 0 2.458511 -0.491500 0.289200 8 1 0 0.831522 -2.340368 0.280680 9 1 0 -0.958746 -0.963042 -1.368004 10 1 0 -1.571400 -1.834609 0.014237 11 1 0 1.698780 1.826487 -0.332376 12 1 0 -0.645620 2.395540 -0.185851 13 1 0 -1.499234 0.292870 1.354704 14 1 0 -2.316082 0.574320 -0.163379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1369291 5.0890414 2.7298470 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.1411819898 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.47D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982547 0.002140 -0.002784 0.185983 Ang= 21.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023199. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.830481773 A.U. after 15 cycles NFock= 15 Conv=0.34D-09 -V/T= 2.0007 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 -0.001043939 0.003436637 -0.001580633 2 6 0.003919699 0.008934950 0.003630723 3 6 -0.001734472 -0.008851556 0.000728848 4 6 0.001521867 0.001945031 -0.006386592 5 6 -0.004086884 0.000487631 0.002637267 6 6 -0.001612932 0.000248407 -0.000220744 7 1 -0.000271216 -0.001524883 0.000105709 8 1 0.000720235 0.002175712 -0.001434478 9 1 0.000165579 -0.003225249 -0.000691632 10 1 0.000703923 -0.000824202 0.002768545 11 1 0.000673464 -0.001949326 0.000856010 12 1 0.000063700 -0.000733752 0.000304540 13 1 0.000473755 -0.001276848 -0.002227110 14 1 0.000507221 0.001157449 0.001509549 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934950 RMS 0.002781499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010541209 RMS 0.001726369 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.48D-03 DEPred=-5.37D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 4.0363D+00 2.1957D+00 Trust test= 8.35D-01 RLast= 7.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00577 0.00603 0.00678 0.00766 Eigenvalues --- 0.01246 0.01756 0.03628 0.04396 0.05673 Eigenvalues --- 0.06205 0.08725 0.08993 0.09347 0.11555 Eigenvalues --- 0.15039 0.15952 0.16015 0.16139 0.19721 Eigenvalues --- 0.20333 0.22167 0.27484 0.29016 0.29558 Eigenvalues --- 0.30120 0.31045 0.31363 0.31371 0.31392 Eigenvalues --- 0.31431 0.31461 0.31468 0.31476 0.35187 Eigenvalues --- 0.69884 RFO step: Lambda=-3.41332940D-03 EMin= 4.58536857D-03 Quartic linear search produced a step of 0.14239. Iteration 1 RMS(Cart)= 0.05837348 RMS(Int)= 0.00281978 Iteration 2 RMS(Cart)= 0.00305311 RMS(Int)= 0.00109966 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00109965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85422 0.00102 -0.00032 0.00688 0.00605 2.86027 R2 2.89116 -0.00030 0.00132 0.00540 0.00711 2.89827 R3 2.06578 -0.00120 0.00077 -0.00360 -0.00284 2.06294 R4 2.04895 0.00013 0.00037 0.00046 0.00083 2.04978 R5 2.51935 -0.01054 0.00447 -0.02526 -0.02154 2.49781 R6 2.03516 -0.00086 0.00109 -0.00101 0.00007 2.03523 R7 2.78899 -0.00013 0.00085 -0.00048 0.00013 2.78912 R8 2.03478 -0.00034 0.00057 -0.00045 0.00013 2.03490 R9 2.49957 0.00422 -0.00080 0.01052 0.01012 2.50969 R10 2.03683 -0.00124 0.00113 -0.00247 -0.00135 2.03549 R11 2.85825 -0.00053 0.00245 0.00731 0.01040 2.86865 R12 2.03581 -0.00047 0.00047 -0.00099 -0.00052 2.03529 R13 2.06380 -0.00113 -0.00016 -0.00536 -0.00551 2.05829 R14 2.05295 -0.00057 0.00074 -0.00102 -0.00027 2.05268 A1 1.94351 -0.00056 -0.00121 -0.00362 -0.00805 1.93546 A2 1.87699 -0.00034 0.00439 0.02138 0.02594 1.90293 A3 1.95982 0.00019 -0.00326 -0.02456 -0.02834 1.93148 A4 1.86218 0.00200 0.00489 0.03949 0.04489 1.90708 A5 1.95527 -0.00098 -0.00447 -0.02994 -0.03479 1.92048 A6 1.85952 -0.00015 0.00102 0.00377 0.00534 1.86486 A7 2.07637 0.00268 0.00323 0.02224 0.02277 2.09914 A8 2.08073 -0.00010 -0.00118 0.00101 0.00100 2.08173 A9 2.12494 -0.00257 -0.00217 -0.02228 -0.02333 2.10161 A10 2.10262 -0.00035 0.00151 -0.00217 -0.00429 2.09833 A11 2.12085 -0.00116 -0.00171 -0.00934 -0.01123 2.10962 A12 2.05937 0.00152 0.00062 0.01365 0.01393 2.07330 A13 2.10342 0.00051 -0.00153 -0.00749 -0.01318 2.09024 A14 2.07611 -0.00130 0.00268 -0.00033 -0.00106 2.07505 A15 2.10351 0.00082 0.00115 0.01046 0.00823 2.11174 A16 2.10685 -0.00198 0.00007 -0.01086 -0.01078 2.09607 A17 2.10287 0.00134 0.00006 0.00515 0.00483 2.10771 A18 2.07252 0.00062 0.00127 0.00516 0.00604 2.07857 A19 1.91762 -0.00048 0.00281 0.00948 0.01237 1.92999 A20 1.95350 -0.00204 -0.00407 -0.04067 -0.04495 1.90856 A21 1.89971 0.00194 0.00086 0.02783 0.02891 1.92862 A22 1.89658 0.00105 0.00418 0.01188 0.01614 1.91272 A23 1.93546 -0.00048 -0.00263 -0.00621 -0.00934 1.92612 A24 1.86061 -0.00001 -0.00138 -0.00319 -0.00427 1.85634 D1 -0.64413 -0.00016 0.01313 0.10284 0.11601 -0.52812 D2 2.54789 -0.00025 0.02411 0.08206 0.10579 2.65368 D3 1.39019 0.00174 0.02087 0.16121 0.18220 1.57239 D4 -1.70097 0.00165 0.03185 0.14043 0.17197 -1.52900 D5 -2.85284 0.00145 0.02307 0.16525 0.18833 -2.66451 D6 0.33919 0.00136 0.03405 0.14446 0.17810 0.51729 D7 0.83528 -0.00034 -0.00416 -0.02130 -0.02566 0.80961 D8 -1.27343 0.00001 -0.00873 -0.01593 -0.02466 -1.29809 D9 2.95769 0.00000 -0.00511 -0.00539 -0.01023 2.94746 D10 -1.20807 -0.00082 -0.01157 -0.06843 -0.08036 -1.28843 D11 2.96641 -0.00047 -0.01614 -0.06305 -0.07935 2.88705 D12 0.91434 -0.00048 -0.01252 -0.05252 -0.06492 0.84942 D13 3.04648 -0.00131 -0.01345 -0.08063 -0.09409 2.95238 D14 0.93777 -0.00096 -0.01803 -0.07526 -0.09309 0.84468 D15 -1.11430 -0.00097 -0.01440 -0.06472 -0.07866 -1.19296 D16 0.10053 -0.00097 -0.00837 -0.16703 -0.17593 -0.07540 D17 -3.07007 -0.00052 0.00015 -0.07826 -0.07932 3.13380 D18 -3.09283 -0.00080 -0.01966 -0.14495 -0.16483 3.02552 D19 0.01976 -0.00034 -0.01114 -0.05619 -0.06823 -0.04847 D20 0.23719 0.00173 -0.00441 0.16094 0.15559 0.39277 D21 -2.88640 -0.00045 0.02562 -0.00619 0.01979 -2.86661 D22 -2.87640 0.00133 -0.01251 0.07561 0.06137 -2.81503 D23 0.28320 -0.00085 0.01751 -0.09152 -0.07442 0.20877 D24 0.02786 -0.00123 0.01335 -0.07631 -0.06294 -0.03507 D25 3.12227 -0.00175 0.02937 -0.08998 -0.06030 3.06197 D26 -3.13202 0.00097 -0.01732 0.09334 0.07567 -3.05635 D27 -0.03761 0.00045 -0.00130 0.07967 0.07831 0.04070 D28 -0.56467 0.00071 -0.00960 0.01068 0.00164 -0.56303 D29 1.57802 -0.00144 -0.01024 -0.02597 -0.03581 1.54220 D30 -2.66556 -0.00109 -0.01086 -0.02628 -0.03677 -2.70233 D31 2.62330 0.00120 -0.02523 0.02411 -0.00093 2.62237 D32 -1.51720 -0.00095 -0.02588 -0.01254 -0.03839 -1.55559 D33 0.52240 -0.00060 -0.02650 -0.01285 -0.03934 0.48307 Item Value Threshold Converged? Maximum Force 0.010541 0.000015 NO RMS Force 0.001726 0.000010 NO Maximum Displacement 0.202294 0.000060 NO RMS Displacement 0.058292 0.000040 NO Predicted change in Energy=-2.225113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.135567 -1.061570 -0.237641 2 6 0 -2.622801 -1.055740 -0.188019 3 6 0 -1.978647 -0.051366 0.380668 4 6 0 -2.723875 1.117611 0.887151 5 6 0 -4.011657 0.998211 1.189030 6 6 0 -4.725309 -0.323684 0.970650 7 1 0 -0.902903 -0.040754 0.427702 8 1 0 -2.077504 -1.859393 -0.653547 9 1 0 -4.463503 -0.569640 -1.155350 10 1 0 -4.513494 -2.077673 -0.273283 11 1 0 -2.184011 2.023111 1.108128 12 1 0 -4.553006 1.819335 1.627992 13 1 0 -4.622111 -0.945534 1.858913 14 1 0 -5.790380 -0.160036 0.833773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513591 0.000000 3 C 2.460716 1.321782 0.000000 4 C 2.829640 2.426862 1.475939 0.000000 5 C 2.508672 2.836177 2.426559 1.328071 0.000000 6 C 1.533700 2.509772 2.822479 2.467801 1.518023 7 H 3.454688 2.089823 1.076824 2.206545 3.365029 8 H 2.246136 1.076998 2.085267 3.413810 3.911770 9 H 1.091662 2.135464 2.966895 3.169374 2.856297 10 H 1.084695 2.150892 3.310441 3.841768 3.442565 11 H 3.890363 3.369252 2.207901 1.077133 2.096964 12 H 3.457522 3.910198 3.417991 2.094513 1.077029 13 H 2.155395 2.863445 3.157950 2.967186 2.144654 14 H 2.167740 3.446724 3.840107 3.322452 2.152115 6 7 8 9 10 6 C 0.000000 7 H 3.871128 0.000000 8 H 3.465154 2.419966 0.000000 9 H 2.156133 3.932385 2.758308 0.000000 10 H 2.160719 4.204377 2.475136 1.747771 0.000000 11 H 3.461870 2.522649 4.264820 4.128168 4.914389 12 H 2.248182 4.268944 4.986640 3.669088 4.336252 13 H 1.089201 4.086503 3.690884 3.041748 2.416567 14 H 1.086229 4.905768 4.345733 2.425899 2.556040 11 12 13 14 11 H 0.000000 12 H 2.433910 0.000000 13 H 3.914188 2.775356 0.000000 14 H 4.224607 2.465723 1.741486 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.209488 -0.677329 -0.269282 2 6 0 0.071194 -1.419910 0.045971 3 6 0 1.214582 -0.764164 0.144802 4 6 0 1.269095 0.682072 -0.144722 5 6 0 0.162929 1.412633 -0.064414 6 6 0 -1.160950 0.754111 0.279225 7 1 0 2.130207 -1.281719 0.375713 8 1 0 0.046312 -2.491427 0.151599 9 1 0 -1.344191 -0.643805 -1.352082 10 1 0 -2.066701 -1.202518 0.138059 11 1 0 2.228012 1.143888 -0.310307 12 1 0 0.196909 2.480484 -0.200544 13 1 0 -1.287305 0.730665 1.360818 14 1 0 -1.987415 1.339952 -0.112745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1105598 5.0967760 2.7289556 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.0218948223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985557 0.001102 -0.003506 0.169302 Ang= 19.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023226. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.830624810 A.U. after 14 cycles NFock= 14 Conv=0.65D-09 -V/T= 2.0007 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 0.000202137 0.001996336 -0.001203767 2 6 -0.002228460 -0.003718664 0.000138099 3 6 0.002370846 0.007138587 -0.006553135 4 6 -0.002373690 -0.005990631 0.014032928 5 6 0.002179439 -0.001424929 -0.001565295 6 6 0.000810231 0.004020277 -0.002242607 7 1 -0.000376121 0.001130603 -0.001099739 8 1 -0.001365120 -0.001753343 0.002336070 9 1 0.000178055 -0.001067030 0.000174657 10 1 0.000133239 -0.000401074 -0.000286087 11 1 -0.000705810 0.000144105 -0.003036289 12 1 -0.000446576 -0.000421193 -0.001001701 13 1 0.000938687 0.000870144 0.001316949 14 1 0.000683142 -0.000523189 -0.001010084 ------------------------------------------------------------------- Cartesian Forces: Max 0.014032928 RMS 0.003177576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354519 RMS 0.001486068 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.43D-04 DEPred=-2.23D-03 R= 6.43D-02 Trust test= 6.43D-02 RLast= 5.79D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.00591 0.00650 0.00678 0.00876 Eigenvalues --- 0.01565 0.02590 0.03369 0.04411 0.05643 Eigenvalues --- 0.06146 0.09038 0.09093 0.09256 0.11388 Eigenvalues --- 0.15218 0.15871 0.15913 0.16028 0.19959 Eigenvalues --- 0.20712 0.22033 0.27546 0.29312 0.29517 Eigenvalues --- 0.30057 0.31239 0.31356 0.31386 0.31421 Eigenvalues --- 0.31449 0.31460 0.31472 0.31537 0.34302 Eigenvalues --- 0.69146 RFO step: Lambda=-1.05886944D-03 EMin= 5.64456575D-03 Quartic linear search produced a step of -0.47776. Iteration 1 RMS(Cart)= 0.03221744 RMS(Int)= 0.00105016 Iteration 2 RMS(Cart)= 0.00124905 RMS(Int)= 0.00044829 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00044829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86027 -0.00175 -0.00289 0.00172 -0.00132 2.85895 R2 2.89827 -0.00055 -0.00340 0.00090 -0.00273 2.89554 R3 2.06294 -0.00068 0.00136 -0.00404 -0.00268 2.06026 R4 2.04978 0.00034 -0.00040 0.00138 0.00099 2.05076 R5 2.49781 0.00405 0.01029 -0.01767 -0.00730 2.49050 R6 2.03523 -0.00039 -0.00004 -0.00211 -0.00215 2.03308 R7 2.78912 -0.00042 -0.00006 -0.00127 -0.00110 2.78802 R8 2.03490 -0.00041 -0.00006 -0.00088 -0.00094 2.03396 R9 2.50969 -0.00397 -0.00484 0.01136 0.00669 2.51638 R10 2.03549 -0.00086 0.00064 -0.00383 -0.00319 2.03230 R11 2.86865 -0.00389 -0.00497 -0.00551 -0.01053 2.85812 R12 2.03529 -0.00050 0.00025 -0.00157 -0.00132 2.03397 R13 2.05829 0.00067 0.00263 -0.00236 0.00027 2.05856 R14 2.05268 -0.00062 0.00013 -0.00203 -0.00190 2.05077 A1 1.93546 -0.00029 0.00385 0.00261 0.00669 1.94215 A2 1.90293 -0.00019 -0.01240 0.00984 -0.00254 1.90039 A3 1.93148 0.00001 0.01354 -0.01919 -0.00492 1.92656 A4 1.90708 0.00055 -0.02145 0.03425 0.01289 1.91997 A5 1.92048 0.00028 0.01662 -0.02521 -0.00811 1.91237 A6 1.86486 -0.00035 -0.00255 -0.00130 -0.00422 1.86064 A7 2.09914 -0.00095 -0.01088 0.01797 0.00681 2.10595 A8 2.08173 -0.00093 -0.00048 -0.00565 -0.00604 2.07569 A9 2.10161 0.00188 0.01115 -0.01268 -0.00143 2.10018 A10 2.09833 -0.00045 0.00205 0.00154 0.00358 2.10191 A11 2.10962 0.00078 0.00536 -0.00606 -0.00091 2.10871 A12 2.07330 -0.00019 -0.00666 0.00612 -0.00075 2.07254 A13 2.09024 0.00149 0.00630 0.00982 0.01443 2.10466 A14 2.07505 -0.00097 0.00051 -0.00798 -0.00944 2.06561 A15 2.11174 -0.00010 -0.00393 0.00672 0.00082 2.11256 A16 2.09607 -0.00009 0.00515 -0.00143 0.00360 2.09967 A17 2.10771 0.00064 -0.00231 0.00504 0.00277 2.11048 A18 2.07857 -0.00052 -0.00289 -0.00376 -0.00659 2.07198 A19 1.92999 0.00219 -0.00591 0.01792 0.01170 1.94169 A20 1.90856 0.00047 0.02147 -0.02870 -0.00708 1.90148 A21 1.92862 -0.00163 -0.01381 0.01621 0.00229 1.93091 A22 1.91272 -0.00226 -0.00771 -0.00928 -0.01704 1.89568 A23 1.92612 0.00042 0.00446 0.00120 0.00601 1.93214 A24 1.85634 0.00071 0.00204 0.00129 0.00318 1.85952 D1 -0.52812 0.00002 -0.05543 0.02073 -0.03475 -0.56287 D2 2.65368 -0.00006 -0.05054 0.03146 -0.01896 2.63472 D3 1.57239 0.00039 -0.08705 0.07112 -0.01616 1.55623 D4 -1.52900 0.00032 -0.08216 0.08185 -0.00037 -1.52936 D5 -2.66451 -0.00014 -0.08997 0.06429 -0.02562 -2.69013 D6 0.51729 -0.00022 -0.08509 0.07502 -0.00983 0.50746 D7 0.80961 -0.00089 0.01226 -0.05015 -0.03808 0.77154 D8 -1.29809 0.00022 0.01178 -0.03142 -0.01970 -1.31779 D9 2.94746 0.00002 0.00489 -0.02533 -0.02067 2.92679 D10 -1.28843 -0.00082 0.03839 -0.08609 -0.04767 -1.33610 D11 2.88705 0.00029 0.03791 -0.06736 -0.02930 2.85776 D12 0.84942 0.00009 0.03102 -0.06127 -0.03026 0.81915 D13 2.95238 -0.00088 0.04495 -0.09007 -0.04538 2.90701 D14 0.84468 0.00023 0.04447 -0.07133 -0.02700 0.81768 D15 -1.19296 0.00003 0.03758 -0.06524 -0.02797 -1.22092 D16 -0.07540 0.00377 0.08405 0.03692 0.12109 0.04569 D17 3.13380 0.00134 0.03789 0.00858 0.04694 -3.10245 D18 3.02552 0.00378 0.07875 0.02624 0.10497 3.13049 D19 -0.04847 0.00135 0.03260 -0.00210 0.03082 -0.01765 D20 0.39277 -0.00435 -0.07433 -0.06426 -0.13810 0.25468 D21 -2.86661 -0.00039 -0.00945 0.01770 0.00792 -2.85869 D22 -2.81503 -0.00193 -0.02932 -0.03697 -0.06548 -2.88051 D23 0.20877 0.00203 0.03556 0.04499 0.08054 0.28931 D24 -0.03507 0.00186 0.03007 0.02846 0.05886 0.02378 D25 3.06197 0.00246 0.02881 0.02442 0.05337 3.11534 D26 -3.05635 -0.00213 -0.03615 -0.05425 -0.09045 3.13639 D27 0.04070 -0.00153 -0.03741 -0.05829 -0.09594 -0.05524 D28 -0.56303 0.00013 -0.00079 0.02361 0.02268 -0.54035 D29 1.54220 0.00065 0.01711 -0.00667 0.01022 1.55242 D30 -2.70233 0.00042 0.01757 -0.00993 0.00743 -2.69490 D31 2.62237 -0.00049 0.00044 0.02736 0.02781 2.65019 D32 -1.55559 0.00003 0.01834 -0.00293 0.01536 -1.54023 D33 0.48307 -0.00020 0.01879 -0.00618 0.01257 0.49563 Item Value Threshold Converged? Maximum Force 0.004355 0.000015 NO RMS Force 0.001486 0.000010 NO Maximum Displacement 0.134060 0.000060 NO RMS Displacement 0.032044 0.000040 NO Predicted change in Energy=-1.346148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132066 -1.061386 -0.235246 2 6 0 -2.620334 -1.055290 -0.176353 3 6 0 -1.972185 -0.033506 0.345919 4 6 0 -2.712298 1.098550 0.935292 5 6 0 -4.009962 0.988634 1.213105 6 6 0 -4.737938 -0.311922 0.955982 7 1 0 -0.896163 -0.010324 0.356761 8 1 0 -2.079136 -1.875223 -0.614865 9 1 0 -4.450701 -0.597436 -1.168974 10 1 0 -4.505584 -2.080163 -0.251845 11 1 0 -2.184036 2.019076 1.108943 12 1 0 -4.549687 1.802748 1.665216 13 1 0 -4.657978 -0.936758 1.844723 14 1 0 -5.796701 -0.134120 0.797509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512892 0.000000 3 C 2.461580 1.317918 0.000000 4 C 2.837468 2.425539 1.475357 0.000000 5 C 2.513009 2.835363 2.439121 1.331613 0.000000 6 C 1.532254 2.513767 2.845888 2.468416 1.512451 7 H 3.453444 2.085408 1.076327 2.205141 3.380382 8 H 2.240750 1.075861 2.080016 3.412800 3.907843 9 H 1.090242 2.131942 2.959047 3.213464 2.895543 10 H 1.085218 2.147146 3.311229 3.837888 3.436457 11 H 3.884703 3.360665 2.200040 1.075446 2.099206 12 H 3.462575 3.909240 3.428685 2.098733 1.076331 13 H 2.149043 2.872419 3.205582 2.958921 2.127440 14 H 2.167352 3.447647 3.852399 3.324455 2.150753 6 7 8 9 10 6 C 0.000000 7 H 3.899905 0.000000 8 H 3.461314 2.412743 0.000000 9 H 2.163206 3.912456 2.750291 0.000000 10 H 2.153952 4.205063 2.461998 1.744311 0.000000 11 H 3.461122 2.518503 4.260057 4.144009 4.903579 12 H 2.238366 4.283400 4.982957 3.715281 4.330596 13 H 1.089345 4.150128 3.685202 3.039815 2.392947 14 H 1.085222 4.921876 4.341259 2.427639 2.560314 11 12 13 14 11 H 0.000000 12 H 2.439783 0.000000 13 H 3.924120 2.747516 0.000000 14 H 4.217179 2.461589 1.742864 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.003596 -0.958651 -0.260127 2 6 0 0.420033 -1.354086 0.065069 3 6 0 1.376350 -0.448207 0.106859 4 6 0 1.064561 0.977940 -0.106612 5 6 0 -0.193501 1.411445 -0.056157 6 6 0 -1.320036 0.450433 0.251878 7 1 0 2.396110 -0.731493 0.302606 8 1 0 0.650710 -2.394769 0.210830 9 1 0 -1.144252 -1.003329 -1.340334 10 1 0 -1.701286 -1.668046 0.173101 11 1 0 1.874155 1.649927 -0.329264 12 1 0 -0.424791 2.454426 -0.187244 13 1 0 -1.458483 0.411596 1.331691 14 1 0 -2.255025 0.808448 -0.166843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1203993 5.0860072 2.7124111 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.9651851426 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992236 0.001720 0.000505 -0.124360 Ang= 14.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023227. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831559975 A.U. after 14 cycles NFock= 14 Conv=0.37D-09 -V/T= 2.0006 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 -0.000137006 -0.001818448 0.001107778 2 6 -0.004026085 -0.005363795 -0.004688376 3 6 0.002758426 0.005572350 0.005244425 4 6 -0.008772873 0.001141502 -0.001583922 5 6 0.008744856 -0.000453101 -0.001636455 6 6 0.002145851 0.000791166 0.000615952 7 1 -0.000065938 0.000793005 0.000011716 8 1 -0.000746756 -0.000852848 -0.000760575 9 1 0.000207191 0.000104120 0.000066901 10 1 -0.000174950 -0.000137088 -0.000614755 11 1 0.000344455 0.000027482 0.002479398 12 1 0.000204005 0.000381712 -0.000548737 13 1 -0.000690130 -0.000076292 0.001187620 14 1 0.000208953 -0.000109765 -0.000880972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772873 RMS 0.002742436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008902587 RMS 0.001646073 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -9.35D-04 DEPred=-1.35D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 2.0182D+00 9.4062D-01 Trust test= 6.95D-01 RLast= 3.14D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00602 0.00607 0.00670 0.00865 Eigenvalues --- 0.01910 0.02993 0.03723 0.04334 0.05643 Eigenvalues --- 0.06117 0.09061 0.09119 0.09338 0.11432 Eigenvalues --- 0.15149 0.15947 0.16013 0.16163 0.19833 Eigenvalues --- 0.20646 0.22097 0.27567 0.29460 0.29579 Eigenvalues --- 0.30171 0.31058 0.31338 0.31380 0.31403 Eigenvalues --- 0.31439 0.31452 0.31462 0.31480 0.48255 Eigenvalues --- 0.68959 RFO step: Lambda=-5.02815391D-04 EMin= 4.97868964D-03 Quartic linear search produced a step of -0.21873. Iteration 1 RMS(Cart)= 0.01712618 RMS(Int)= 0.00024973 Iteration 2 RMS(Cart)= 0.00022563 RMS(Int)= 0.00011580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85895 -0.00169 0.00029 -0.00279 -0.00248 2.85647 R2 2.89554 0.00009 0.00060 -0.00047 0.00009 2.89563 R3 2.06026 -0.00007 0.00059 -0.00114 -0.00056 2.05970 R4 2.05076 0.00020 -0.00022 0.00134 0.00112 2.05189 R5 2.49050 0.00873 0.00160 0.01522 0.01688 2.50738 R6 2.03308 0.00058 0.00047 0.00040 0.00087 2.03395 R7 2.78802 -0.00004 0.00024 -0.00120 -0.00091 2.78711 R8 2.03396 -0.00005 0.00021 -0.00011 0.00010 2.03406 R9 2.51638 -0.00890 -0.00146 -0.01444 -0.01592 2.50046 R10 2.03230 0.00059 0.00070 0.00008 0.00078 2.03308 R11 2.85812 0.00040 0.00230 -0.00586 -0.00362 2.85450 R12 2.03397 -0.00004 0.00029 -0.00042 -0.00013 2.03384 R13 2.05856 0.00096 -0.00006 0.00232 0.00226 2.06082 R14 2.05077 -0.00009 0.00042 -0.00079 -0.00038 2.05040 A1 1.94215 -0.00107 -0.00146 0.00468 0.00333 1.94548 A2 1.90039 0.00013 0.00056 -0.00697 -0.00644 1.89395 A3 1.92656 0.00039 0.00108 0.00137 0.00241 1.92896 A4 1.91997 -0.00025 -0.00282 0.00169 -0.00113 1.91884 A5 1.91237 0.00110 0.00177 0.00224 0.00393 1.91631 A6 1.86064 -0.00028 0.00092 -0.00341 -0.00248 1.85817 A7 2.10595 -0.00178 -0.00149 0.00018 -0.00111 2.10484 A8 2.07569 -0.00034 0.00132 -0.00584 -0.00462 2.07107 A9 2.10018 0.00213 0.00031 0.00577 0.00598 2.10616 A10 2.10191 0.00005 -0.00078 0.00187 0.00145 2.10336 A11 2.10871 0.00070 0.00020 0.00235 0.00257 2.11128 A12 2.07254 -0.00075 0.00016 -0.00422 -0.00404 2.06851 A13 2.10466 -0.00018 -0.00316 0.00305 0.00051 2.10517 A14 2.06561 0.00071 0.00206 -0.00281 -0.00035 2.06527 A15 2.11256 -0.00050 -0.00018 -0.00007 0.00014 2.11270 A16 2.09967 0.00190 -0.00079 0.00456 0.00379 2.10346 A17 2.11048 -0.00133 -0.00061 -0.00082 -0.00144 2.10904 A18 2.07198 -0.00057 0.00144 -0.00357 -0.00215 2.06983 A19 1.94169 0.00115 -0.00256 0.01062 0.00808 1.94977 A20 1.90148 0.00072 0.00155 0.00344 0.00500 1.90648 A21 1.93091 -0.00133 -0.00050 -0.00721 -0.00771 1.92320 A22 1.89568 -0.00049 0.00373 -0.00946 -0.00579 1.88989 A23 1.93214 -0.00018 -0.00132 0.00094 -0.00033 1.93181 A24 1.85952 0.00011 -0.00069 0.00122 0.00052 1.86004 D1 -0.56287 0.00124 0.00760 0.02602 0.03357 -0.52930 D2 2.63472 0.00077 0.00415 0.02375 0.02789 2.66262 D3 1.55623 0.00034 0.00353 0.02649 0.03000 1.58623 D4 -1.52936 -0.00013 0.00008 0.02423 0.02432 -1.50504 D5 -2.69013 0.00031 0.00560 0.01905 0.02460 -2.66554 D6 0.50746 -0.00016 0.00215 0.01678 0.01892 0.52638 D7 0.77154 -0.00009 0.00833 -0.03050 -0.02219 0.74935 D8 -1.31779 -0.00066 0.00431 -0.02755 -0.02328 -1.34108 D9 2.92679 -0.00046 0.00452 -0.02693 -0.02244 2.90436 D10 -1.33610 0.00061 0.01043 -0.02594 -0.01552 -1.35161 D11 2.85776 0.00004 0.00641 -0.02299 -0.01661 2.84115 D12 0.81915 0.00024 0.00662 -0.02237 -0.01576 0.80339 D13 2.90701 0.00044 0.00992 -0.02411 -0.01417 2.89284 D14 0.81768 -0.00012 0.00591 -0.02116 -0.01526 0.80242 D15 -1.22092 0.00008 0.00612 -0.02053 -0.01441 -1.23534 D16 0.04569 -0.00050 -0.02648 0.00606 -0.02045 0.02524 D17 -3.10245 -0.00031 -0.01027 0.00637 -0.00387 -3.10632 D18 3.13049 -0.00011 -0.02296 0.00798 -0.01500 3.11549 D19 -0.01765 0.00008 -0.00674 0.00829 0.00157 -0.01607 D20 0.25468 0.00033 0.03021 -0.03040 -0.00021 0.25446 D21 -2.85869 -0.00081 -0.00173 -0.03734 -0.03902 -2.89772 D22 -2.88051 0.00014 0.01432 -0.03073 -0.01641 -2.89692 D23 0.28931 -0.00100 -0.01762 -0.03767 -0.05522 0.23408 D24 0.02378 -0.00001 -0.01287 0.02044 0.00751 0.03129 D25 3.11534 -0.00003 -0.01167 0.02436 0.01262 3.12796 D26 3.13639 0.00118 0.01978 0.02753 0.04738 -3.09942 D27 -0.05524 0.00116 0.02098 0.03145 0.05249 -0.00275 D28 -0.54035 -0.00079 -0.00496 0.00821 0.00321 -0.53714 D29 1.55242 0.00049 -0.00224 0.01288 0.01060 1.56303 D30 -2.69490 0.00023 -0.00162 0.00928 0.00764 -2.68727 D31 2.65019 -0.00074 -0.00608 0.00430 -0.00180 2.64839 D32 -1.54023 0.00054 -0.00336 0.00897 0.00559 -1.53464 D33 0.49563 0.00028 -0.00275 0.00537 0.00262 0.49826 Item Value Threshold Converged? Maximum Force 0.008903 0.000015 NO RMS Force 0.001646 0.000010 NO Maximum Displacement 0.083591 0.000060 NO RMS Displacement 0.017115 0.000040 NO Predicted change in Energy=-3.335145D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132801 -1.072684 -0.229641 2 6 0 -2.621896 -1.055377 -0.188004 3 6 0 -1.972693 -0.029019 0.346462 4 6 0 -2.714430 1.099889 0.938625 5 6 0 -4.005134 0.990585 1.208741 6 6 0 -4.735196 -0.306837 0.952963 7 1 0 -0.896843 0.004461 0.350337 8 1 0 -2.083552 -1.869239 -0.642185 9 1 0 -4.458368 -0.623664 -1.167922 10 1 0 -4.501824 -2.093860 -0.232790 11 1 0 -2.177504 2.007162 1.153177 12 1 0 -4.547108 1.807780 1.652363 13 1 0 -4.666155 -0.921108 1.851395 14 1 0 -5.791264 -0.125211 0.782647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511578 0.000000 3 C 2.467225 1.326850 0.000000 4 C 2.845469 2.433727 1.474877 0.000000 5 C 2.518397 2.837289 2.431858 1.323188 0.000000 6 C 1.532303 2.515583 2.841909 2.462230 1.510535 7 H 3.459485 2.094964 1.076378 2.202196 3.372057 8 H 2.236987 1.076320 2.091918 3.422380 3.911138 9 H 1.089947 2.125852 2.970781 3.232567 2.908565 10 H 1.085812 2.148158 3.315963 3.842788 3.440715 11 H 3.901388 3.372744 2.199720 1.075857 2.092068 12 H 3.465640 3.910378 3.421522 2.090272 1.076263 13 H 2.153637 2.890705 3.211757 2.954117 2.122386 14 H 2.161697 3.442712 3.844606 3.315434 2.148678 6 7 8 9 10 6 C 0.000000 7 H 3.897822 0.000000 8 H 3.466527 2.429841 0.000000 9 H 2.162213 3.922258 2.732692 0.000000 10 H 2.157296 4.211755 2.462945 1.742940 0.000000 11 H 3.454919 2.509074 4.273013 4.184625 4.913426 12 H 2.235205 4.274536 4.985431 3.724755 4.333434 13 H 1.090539 4.161438 3.713049 3.041040 2.397119 14 H 1.085023 4.915186 4.338076 2.414495 2.563074 11 12 13 14 11 H 0.000000 12 H 2.429807 0.000000 13 H 3.905849 2.738725 0.000000 14 H 4.212312 2.457800 1.744002 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.240901 -0.638054 -0.246963 2 6 0 0.014787 -1.422146 0.058514 3 6 0 1.194330 -0.816429 0.106636 4 6 0 1.297787 0.639386 -0.105881 5 6 0 0.219632 1.405186 -0.061657 6 6 0 -1.133100 0.808285 0.247444 7 1 0 2.096176 -1.374107 0.291722 8 1 0 -0.060998 -2.487781 0.189445 9 1 0 -1.403721 -0.651378 -1.324598 10 1 0 -2.106700 -1.116261 0.201032 11 1 0 2.270842 1.061027 -0.287129 12 1 0 0.292664 2.469514 -0.203836 13 1 0 -1.277878 0.830258 1.328107 14 1 0 -1.925592 1.411355 -0.183295 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1091461 5.0964004 2.7069360 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.9283037164 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989635 0.000988 -0.000616 0.143602 Ang= 16.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831856028 A.U. after 14 cycles NFock= 14 Conv=0.33D-09 -V/T= 2.0006 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 0.000498842 -0.000626327 0.000105192 2 6 0.001699995 0.002605043 0.001356897 3 6 -0.001636097 -0.002779967 -0.000830338 4 6 0.001708493 0.000253898 -0.000303193 5 6 -0.001194285 0.000344022 -0.000607754 6 6 0.000374952 -0.000438869 0.000540869 7 1 -0.000175359 0.000031154 -0.000291652 8 1 -0.000100158 -0.000146165 -0.000128769 9 1 -0.000424573 0.000210026 -0.000185268 10 1 0.000077293 0.000277924 -0.000134640 11 1 -0.000096110 0.000413445 0.000079742 12 1 0.000094108 -0.000025278 0.000535120 13 1 -0.000717228 -0.000004867 0.000126562 14 1 -0.000109873 -0.000114038 -0.000262767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779967 RMS 0.000852321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870301 RMS 0.000432627 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.96D-04 DEPred=-3.34D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.0182D+00 4.1548D-01 Trust test= 8.88D-01 RLast= 1.38D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00597 0.00621 0.00675 0.00927 Eigenvalues --- 0.01870 0.03026 0.03770 0.04338 0.05632 Eigenvalues --- 0.06134 0.09141 0.09189 0.09382 0.11557 Eigenvalues --- 0.15084 0.15943 0.16019 0.16179 0.19919 Eigenvalues --- 0.20797 0.22216 0.27584 0.29585 0.29816 Eigenvalues --- 0.30193 0.31275 0.31359 0.31373 0.31427 Eigenvalues --- 0.31448 0.31460 0.31473 0.31749 0.57083 Eigenvalues --- 0.69212 RFO step: Lambda=-6.36721665D-05 EMin= 4.20703455D-03 Quartic linear search produced a step of -0.09371. Iteration 1 RMS(Cart)= 0.00772948 RMS(Int)= 0.00006022 Iteration 2 RMS(Cart)= 0.00005586 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85647 0.00011 0.00023 -0.00098 -0.00074 2.85573 R2 2.89563 0.00012 -0.00001 0.00034 0.00033 2.89596 R3 2.05970 0.00037 0.00005 0.00109 0.00114 2.06085 R4 2.05189 -0.00029 -0.00011 -0.00047 -0.00058 2.05131 R5 2.50738 -0.00287 -0.00158 -0.00269 -0.00427 2.50311 R6 2.03395 0.00011 -0.00008 0.00068 0.00060 2.03455 R7 2.78711 0.00027 0.00008 0.00039 0.00048 2.78759 R8 2.03406 -0.00018 -0.00001 -0.00042 -0.00043 2.03363 R9 2.50046 0.00132 0.00149 0.00057 0.00206 2.50252 R10 2.03308 0.00032 -0.00007 0.00118 0.00111 2.03419 R11 2.85450 0.00040 0.00034 0.00047 0.00081 2.85530 R12 2.03384 0.00015 0.00001 0.00046 0.00047 2.03431 R13 2.06082 0.00006 -0.00021 0.00095 0.00074 2.06156 R14 2.05040 0.00013 0.00004 0.00035 0.00038 2.05078 A1 1.94548 0.00017 -0.00031 0.00226 0.00196 1.94743 A2 1.89395 0.00011 0.00060 -0.00073 -0.00013 1.89383 A3 1.92896 -0.00001 -0.00023 0.00158 0.00135 1.93031 A4 1.91884 -0.00022 0.00011 -0.00341 -0.00331 1.91553 A5 1.91631 -0.00004 -0.00037 0.00184 0.00147 1.91778 A6 1.85817 -0.00002 0.00023 -0.00181 -0.00158 1.85659 A7 2.10484 0.00043 0.00010 0.00144 0.00157 2.10640 A8 2.07107 -0.00040 0.00043 -0.00388 -0.00346 2.06761 A9 2.10616 -0.00004 -0.00056 0.00218 0.00160 2.10777 A10 2.10336 0.00042 -0.00014 0.00170 0.00153 2.10489 A11 2.11128 -0.00032 -0.00024 -0.00070 -0.00101 2.11027 A12 2.06851 -0.00011 0.00038 -0.00119 -0.00088 2.06763 A13 2.10517 -0.00038 -0.00005 -0.00095 -0.00096 2.10421 A14 2.06527 0.00048 0.00003 0.00257 0.00261 2.06788 A15 2.11270 -0.00009 -0.00001 -0.00162 -0.00162 2.11108 A16 2.10346 -0.00021 -0.00036 0.00110 0.00072 2.10418 A17 2.10904 0.00005 0.00013 -0.00091 -0.00083 2.10821 A18 2.06983 0.00015 0.00020 -0.00083 -0.00068 2.06916 A19 1.94977 -0.00050 -0.00076 0.00094 0.00018 1.94995 A20 1.90648 0.00029 -0.00047 0.00553 0.00506 1.91153 A21 1.92320 -0.00004 0.00072 -0.00591 -0.00519 1.91801 A22 1.88989 0.00023 0.00054 0.00289 0.00342 1.89331 A23 1.93181 0.00028 0.00003 -0.00106 -0.00105 1.93076 A24 1.86004 -0.00024 -0.00005 -0.00225 -0.00228 1.85775 D1 -0.52930 -0.00012 -0.00315 0.00905 0.00592 -0.52339 D2 2.66262 -0.00002 -0.00261 0.01480 0.01219 2.67480 D3 1.58623 -0.00021 -0.00281 0.00574 0.00294 1.58917 D4 -1.50504 -0.00012 -0.00228 0.01149 0.00921 -1.49583 D5 -2.66554 -0.00018 -0.00230 0.00402 0.00172 -2.66382 D6 0.52638 -0.00008 -0.00177 0.00977 0.00799 0.53437 D7 0.74935 0.00000 0.00208 -0.00890 -0.00681 0.74254 D8 -1.34108 -0.00017 0.00218 -0.01673 -0.01455 -1.35563 D9 2.90436 -0.00003 0.00210 -0.01386 -0.01175 2.89261 D10 -1.35161 -0.00010 0.00145 -0.00717 -0.00571 -1.35732 D11 2.84115 -0.00027 0.00156 -0.01500 -0.01345 2.82769 D12 0.80339 -0.00012 0.00148 -0.01213 -0.01065 0.79274 D13 2.89284 0.00007 0.00133 -0.00405 -0.00272 2.89013 D14 0.80242 -0.00009 0.00143 -0.01189 -0.01046 0.79196 D15 -1.23534 0.00005 0.00135 -0.00902 -0.00766 -1.24299 D16 0.02524 -0.00020 0.00192 -0.00230 -0.00038 0.02486 D17 -3.10632 0.00012 0.00036 0.02005 0.02042 -3.08590 D18 3.11549 -0.00031 0.00141 -0.00834 -0.00694 3.10855 D19 -0.01607 0.00002 -0.00015 0.01401 0.01386 -0.00221 D20 0.25446 0.00008 0.00002 -0.00604 -0.00602 0.24844 D21 -2.89772 0.00022 0.00366 -0.00585 -0.00219 -2.89991 D22 -2.89692 -0.00024 0.00154 -0.02785 -0.02632 -2.92324 D23 0.23408 -0.00010 0.00518 -0.02766 -0.02249 0.21160 D24 0.03129 0.00021 -0.00070 0.00623 0.00552 0.03681 D25 3.12796 0.00004 -0.00118 -0.01077 -0.01195 3.11601 D26 -3.09942 0.00006 -0.00444 0.00600 0.00156 -3.09786 D27 -0.00275 -0.00010 -0.00492 -0.01099 -0.01591 -0.01866 D28 -0.53714 -0.00001 -0.00030 0.00167 0.00137 -0.53577 D29 1.56303 0.00019 -0.00099 0.01100 0.01001 1.57304 D30 -2.68727 0.00020 -0.00072 0.00939 0.00868 -2.67859 D31 2.64839 0.00015 0.00017 0.01829 0.01846 2.66684 D32 -1.53464 0.00036 -0.00052 0.02762 0.02711 -1.50753 D33 0.49826 0.00036 -0.00025 0.02602 0.02577 0.52403 Item Value Threshold Converged? Maximum Force 0.002870 0.000015 NO RMS Force 0.000433 0.000010 NO Maximum Displacement 0.031803 0.000060 NO RMS Displacement 0.007730 0.000040 NO Predicted change in Energy=-3.527238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.130458 -1.076330 -0.225860 2 6 0 -2.619965 -1.055688 -0.185023 3 6 0 -1.972052 -0.030723 0.348074 4 6 0 -2.712160 1.098803 0.941725 5 6 0 -4.005047 0.991387 1.207456 6 6 0 -4.736725 -0.305653 0.951840 7 1 0 -0.896831 0.011570 0.333507 8 1 0 -2.083027 -1.867085 -0.645983 9 1 0 -4.457491 -0.630214 -1.165719 10 1 0 -4.498535 -2.097527 -0.227420 11 1 0 -2.175884 2.006627 1.158517 12 1 0 -4.543640 1.805015 1.662216 13 1 0 -4.682669 -0.916729 1.853943 14 1 0 -5.790286 -0.120572 0.768893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511186 0.000000 3 C 2.466052 1.324590 0.000000 4 C 2.847109 2.433083 1.475130 0.000000 5 C 2.519043 2.836895 2.432348 1.324277 0.000000 6 C 1.532476 2.517079 2.843156 2.464034 1.510961 7 H 3.457277 2.092153 1.076151 2.201687 3.374143 8 H 2.234675 1.076639 2.091098 3.422443 3.911555 9 H 1.090552 2.125863 2.971257 3.236820 2.909683 10 H 1.085507 2.148546 3.314512 3.843769 3.441481 11 H 3.904034 3.373438 2.202081 1.076445 2.092593 12 H 3.469539 3.911067 3.421983 2.090972 1.076512 13 H 2.157774 2.903694 3.224917 2.962670 2.125564 14 H 2.158248 3.440252 3.842404 3.315359 2.148457 6 7 8 9 10 6 C 0.000000 7 H 3.902275 0.000000 8 H 3.468894 2.428128 0.000000 9 H 2.160409 3.916359 2.727280 0.000000 10 H 2.158287 4.211318 2.462312 1.742153 0.000000 11 H 3.456481 2.509357 4.274399 4.190553 4.915242 12 H 2.235360 4.275644 4.986654 3.732959 4.336195 13 H 1.090928 4.184021 3.729738 3.041571 2.400054 14 H 1.085225 4.914562 4.335429 2.403913 2.563125 11 12 13 14 11 H 0.000000 12 H 2.429121 0.000000 13 H 3.913259 2.732028 0.000000 14 H 4.211969 2.461714 1.742990 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.225124 -0.668991 -0.243176 2 6 0 0.050175 -1.420890 0.060048 3 6 0 1.212900 -0.788182 0.107884 4 6 0 1.283528 0.670068 -0.103132 5 6 0 0.185966 1.410032 -0.064109 6 6 0 -1.153327 0.782144 0.244198 7 1 0 2.129368 -1.327556 0.272999 8 1 0 -0.000985 -2.489195 0.183572 9 1 0 -1.390309 -0.688038 -1.320977 10 1 0 -2.078374 -1.167480 0.206045 11 1 0 2.246351 1.116726 -0.282582 12 1 0 0.236074 2.477469 -0.194289 13 1 0 -1.309121 0.812357 1.323522 14 1 0 -1.957710 1.360630 -0.198563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1066538 5.0972882 2.7043924 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.9008075391 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000391 0.000247 -0.011971 Ang= 1.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831878286 A.U. after 12 cycles NFock= 12 Conv=0.44D-09 -V/T= 2.0006 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 0.000342176 -0.000240065 0.000247744 2 6 0.000149133 0.000038573 -0.000139577 3 6 -0.000107251 0.000402947 -0.001156573 4 6 0.000005838 0.000265442 -0.000315554 5 6 0.000295016 -0.000270586 0.000783785 6 6 -0.000410326 -0.000146756 0.000078133 7 1 0.000055859 -0.000369729 0.000609790 8 1 0.000055168 0.000102539 0.000071756 9 1 -0.000017277 0.000044478 0.000057515 10 1 0.000039982 0.000057624 0.000051532 11 1 -0.000068392 -0.000200534 0.000068070 12 1 -0.000028318 0.000053024 -0.000193624 13 1 -0.000196119 0.000220519 -0.000195442 14 1 -0.000115488 0.000042523 0.000032444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156573 RMS 0.000297094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374765 RMS 0.000136305 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.23D-05 DEPred=-3.53D-05 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 2.0182D+00 2.2526D-01 Trust test= 6.31D-01 RLast= 7.51D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00321 0.00599 0.00623 0.00750 0.01635 Eigenvalues --- 0.01759 0.03093 0.03585 0.04480 0.05620 Eigenvalues --- 0.06128 0.09159 0.09187 0.09370 0.11398 Eigenvalues --- 0.15184 0.15932 0.16004 0.16063 0.20312 Eigenvalues --- 0.20747 0.22249 0.27661 0.29587 0.29667 Eigenvalues --- 0.30201 0.31247 0.31341 0.31384 0.31436 Eigenvalues --- 0.31453 0.31457 0.31487 0.31850 0.56764 Eigenvalues --- 0.68499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.65546688D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73208 0.26792 Iteration 1 RMS(Cart)= 0.00777152 RMS(Int)= 0.00005045 Iteration 2 RMS(Cart)= 0.00005207 RMS(Int)= 0.00002626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85573 0.00006 0.00020 -0.00034 -0.00014 2.85559 R2 2.89596 0.00023 -0.00009 0.00138 0.00127 2.89723 R3 2.06085 -0.00003 -0.00031 0.00081 0.00051 2.06135 R4 2.05131 -0.00007 0.00015 -0.00072 -0.00056 2.05075 R5 2.50311 -0.00024 0.00114 -0.00339 -0.00223 2.50088 R6 2.03455 -0.00008 -0.00016 0.00043 0.00027 2.03483 R7 2.78759 0.00006 -0.00013 0.00068 0.00057 2.78816 R8 2.03363 0.00003 0.00011 -0.00034 -0.00023 2.03340 R9 2.50252 0.00012 -0.00055 0.00051 -0.00005 2.50248 R10 2.03419 -0.00019 -0.00030 0.00079 0.00049 2.03468 R11 2.85530 0.00011 -0.00022 0.00169 0.00145 2.85675 R12 2.03431 -0.00003 -0.00013 0.00037 0.00024 2.03456 R13 2.06156 -0.00029 -0.00020 0.00003 -0.00017 2.06139 R14 2.05078 0.00011 -0.00010 0.00052 0.00042 2.05120 A1 1.94743 0.00028 -0.00052 0.00484 0.00429 1.95172 A2 1.89383 -0.00013 0.00003 -0.00163 -0.00159 1.89224 A3 1.93031 -0.00002 -0.00036 0.00127 0.00091 1.93122 A4 1.91553 -0.00009 0.00089 -0.00484 -0.00394 1.91159 A5 1.91778 -0.00013 -0.00039 0.00170 0.00131 1.91909 A6 1.85659 0.00007 0.00042 -0.00180 -0.00138 1.85521 A7 2.10640 -0.00007 -0.00042 0.00052 0.00011 2.10651 A8 2.06761 0.00015 0.00093 -0.00191 -0.00099 2.06662 A9 2.10777 -0.00008 -0.00043 0.00125 0.00082 2.10859 A10 2.10489 0.00000 -0.00041 0.00240 0.00191 2.10680 A11 2.11027 -0.00004 0.00027 -0.00040 -0.00025 2.11002 A12 2.06763 0.00005 0.00023 -0.00137 -0.00126 2.06637 A13 2.10421 0.00009 0.00026 -0.00003 0.00022 2.10443 A14 2.06788 -0.00005 -0.00070 0.00136 0.00064 2.06852 A15 2.11108 -0.00005 0.00043 -0.00137 -0.00095 2.11013 A16 2.10418 0.00007 -0.00019 0.00334 0.00313 2.10731 A17 2.10821 -0.00003 0.00022 -0.00208 -0.00184 2.10637 A18 2.06916 -0.00003 0.00018 -0.00118 -0.00098 2.06818 A19 1.94995 -0.00027 -0.00005 0.00155 0.00143 1.95138 A20 1.91153 0.00008 -0.00135 0.00564 0.00431 1.91584 A21 1.91801 0.00018 0.00139 -0.00512 -0.00371 1.91431 A22 1.89331 0.00001 -0.00092 0.00144 0.00053 1.89384 A23 1.93076 0.00011 0.00028 -0.00034 -0.00004 1.93072 A24 1.85775 -0.00011 0.00061 -0.00320 -0.00260 1.85516 D1 -0.52339 0.00000 -0.00159 0.00366 0.00209 -0.52130 D2 2.67480 -0.00006 -0.00326 0.00643 0.00317 2.67798 D3 1.58917 -0.00002 -0.00079 -0.00040 -0.00119 1.58798 D4 -1.49583 -0.00008 -0.00247 0.00237 -0.00010 -1.49593 D5 -2.66382 -0.00002 -0.00046 -0.00282 -0.00327 -2.66709 D6 0.53437 -0.00008 -0.00214 -0.00004 -0.00218 0.53219 D7 0.74254 -0.00017 0.00182 -0.01719 -0.01537 0.72717 D8 -1.35563 -0.00006 0.00390 -0.02375 -0.01985 -1.37548 D9 2.89261 -0.00009 0.00315 -0.02020 -0.01706 2.87554 D10 -1.35732 -0.00013 0.00153 -0.01504 -0.01350 -1.37083 D11 2.82769 -0.00002 0.00360 -0.02160 -0.01799 2.80970 D12 0.79274 -0.00004 0.00285 -0.01805 -0.01520 0.77754 D13 2.89013 -0.00009 0.00073 -0.01103 -0.01029 2.87983 D14 0.79196 0.00002 0.00280 -0.01758 -0.01478 0.77718 D15 -1.24299 0.00000 0.00205 -0.01404 -0.01199 -1.25498 D16 0.02486 0.00002 0.00010 0.01032 0.01042 0.03528 D17 -3.08590 -0.00037 -0.00547 -0.01392 -0.01941 -3.10531 D18 3.10855 0.00010 0.00186 0.00737 0.00925 3.11780 D19 -0.00221 -0.00030 -0.00371 -0.01686 -0.02058 -0.02280 D20 0.24844 -0.00005 0.00161 -0.01234 -0.01073 0.23771 D21 -2.89991 -0.00014 0.00059 -0.01985 -0.01928 -2.91919 D22 -2.92324 0.00033 0.00705 0.01133 0.01838 -2.90486 D23 0.21160 0.00025 0.00602 0.00382 0.00983 0.22143 D24 0.03681 -0.00001 -0.00148 -0.00179 -0.00329 0.03352 D25 3.11601 0.00015 0.00320 -0.00027 0.00292 3.11892 D26 -3.09786 0.00008 -0.00042 0.00589 0.00546 -3.09240 D27 -0.01866 0.00024 0.00426 0.00741 0.01166 -0.00700 D28 -0.53577 0.00023 -0.00037 0.01691 0.01654 -0.51923 D29 1.57304 0.00017 -0.00268 0.02586 0.02317 1.59621 D30 -2.67859 0.00011 -0.00233 0.02264 0.02032 -2.65826 D31 2.66684 0.00007 -0.00495 0.01546 0.01050 2.67735 D32 -1.50753 0.00002 -0.00726 0.02441 0.01713 -1.49040 D33 0.52403 -0.00005 -0.00690 0.02119 0.01429 0.53831 Item Value Threshold Converged? Maximum Force 0.000375 0.000015 NO RMS Force 0.000136 0.000010 NO Maximum Displacement 0.033355 0.000060 NO RMS Displacement 0.007764 0.000040 NO Predicted change in Energy=-2.567728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128581 -1.080535 -0.222142 2 6 0 -2.618080 -1.053932 -0.188438 3 6 0 -1.972086 -0.024697 0.335759 4 6 0 -2.711145 1.100592 0.939425 5 6 0 -4.002343 0.989688 1.211737 6 6 0 -4.738647 -0.304611 0.951020 7 1 0 -0.896721 0.012884 0.331625 8 1 0 -2.081015 -1.865745 -0.648854 9 1 0 -4.460131 -0.639136 -1.162956 10 1 0 -4.493504 -2.102545 -0.219980 11 1 0 -2.174076 2.005942 1.165686 12 1 0 -4.538730 1.802245 1.671299 13 1 0 -4.700320 -0.913087 1.855573 14 1 0 -5.789389 -0.114182 0.756413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511111 0.000000 3 C 2.465059 1.323411 0.000000 4 C 2.848803 2.433662 1.475431 0.000000 5 C 2.521462 2.837791 2.432747 1.324253 0.000000 6 C 1.533150 2.521240 2.847939 2.466880 1.511730 7 H 3.456464 2.090847 1.076030 2.201060 3.372482 8 H 2.234091 1.076783 2.090642 3.423281 3.912390 9 H 1.090821 2.124827 2.968846 3.241236 2.915786 10 H 1.085209 2.148906 3.314188 3.844621 3.442813 11 H 3.908004 3.375444 2.202970 1.076706 2.092236 12 H 3.473293 3.912194 3.421848 2.089982 1.076641 13 H 2.161440 2.921222 3.246895 2.975071 2.126558 14 H 2.156315 3.439924 3.841453 3.314326 2.149275 6 7 8 9 10 6 C 0.000000 7 H 3.904465 0.000000 8 H 3.472714 2.427579 0.000000 9 H 2.158327 3.918774 2.725630 0.000000 10 H 2.159607 4.209056 2.461729 1.741231 0.000000 11 H 3.458578 2.509896 4.276819 4.200602 4.917264 12 H 2.235533 4.273262 4.987747 3.741593 4.338936 13 H 1.090838 4.200857 3.747061 3.040437 2.401146 14 H 1.085447 4.912718 4.335296 2.393007 2.566369 11 12 13 14 11 H 0.000000 12 H 2.426669 0.000000 13 H 3.921553 2.726370 0.000000 14 H 4.211047 2.464520 1.741400 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.208945 -0.699862 -0.238030 2 6 0 0.085327 -1.420088 0.061283 3 6 0 1.231978 -0.760502 0.100688 4 6 0 1.268292 0.700381 -0.102781 5 6 0 0.153722 1.414252 -0.060754 6 6 0 -1.174153 0.756790 0.238942 7 1 0 2.159584 -1.275279 0.280665 8 1 0 0.059300 -2.489089 0.187862 9 1 0 -1.377121 -0.726777 -1.315473 10 1 0 -2.048555 -1.217727 0.214243 11 1 0 2.221229 1.172378 -0.271375 12 1 0 0.180602 2.482974 -0.188301 13 1 0 -1.345153 0.796682 1.315555 14 1 0 -1.987212 1.311019 -0.219271 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013878 5.0956126 2.6993077 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8283804447 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000545 0.000365 -0.011895 Ang= 1.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831885039 A.U. after 13 cycles NFock= 13 Conv=0.46D-09 -V/T= 2.0006 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 0.000066183 0.000519914 -0.000520872 2 6 -0.000734456 -0.000737466 -0.000913239 3 6 0.000874730 0.000404689 0.001585428 4 6 -0.000040918 -0.000050447 -0.000188760 5 6 -0.000163256 -0.000141825 0.000144358 6 6 -0.000272267 0.000037741 0.000027026 7 1 0.000165910 0.000164523 -0.000412483 8 1 0.000055270 0.000150168 0.000272767 9 1 0.000048046 -0.000141246 0.000125269 10 1 0.000061438 -0.000133143 0.000229221 11 1 -0.000210910 -0.000265248 -0.000395547 12 1 -0.000032043 -0.000190298 0.000110766 13 1 0.000175166 0.000137509 -0.000237472 14 1 0.000007105 0.000245129 0.000173537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585428 RMS 0.000409509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920882 RMS 0.000196105 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -6.75D-06 DEPred=-2.57D-05 R= 2.63D-01 Trust test= 2.63D-01 RLast= 7.88D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00615 0.00633 0.00796 0.01600 Eigenvalues --- 0.02788 0.03092 0.03781 0.04502 0.05638 Eigenvalues --- 0.06141 0.09179 0.09205 0.09524 0.11500 Eigenvalues --- 0.15172 0.15945 0.15973 0.16258 0.20250 Eigenvalues --- 0.20756 0.22884 0.27653 0.29591 0.29833 Eigenvalues --- 0.30229 0.31284 0.31334 0.31385 0.31433 Eigenvalues --- 0.31452 0.31471 0.31494 0.33573 0.56125 Eigenvalues --- 0.70114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.82282376D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55826 0.37747 0.06427 Iteration 1 RMS(Cart)= 0.00245179 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85559 0.00003 0.00011 -0.00022 -0.00010 2.85548 R2 2.89723 0.00014 -0.00058 0.00101 0.00043 2.89766 R3 2.06135 -0.00018 -0.00030 -0.00004 -0.00034 2.06101 R4 2.05075 0.00011 0.00029 -0.00017 0.00011 2.05086 R5 2.50088 0.00092 0.00126 -0.00001 0.00125 2.50213 R6 2.03483 -0.00020 -0.00016 -0.00025 -0.00041 2.03442 R7 2.78816 -0.00017 -0.00028 -0.00027 -0.00056 2.78760 R8 2.03340 0.00017 0.00013 0.00007 0.00020 2.03360 R9 2.50248 0.00009 -0.00011 -0.00038 -0.00050 2.50198 R10 2.03468 -0.00041 -0.00029 -0.00060 -0.00089 2.03379 R11 2.85675 -0.00042 -0.00069 -0.00003 -0.00072 2.85603 R12 2.03456 -0.00008 -0.00014 -0.00009 -0.00023 2.03432 R13 2.06139 -0.00027 0.00003 -0.00059 -0.00056 2.06082 R14 2.05120 0.00001 -0.00021 0.00021 0.00000 2.05120 A1 1.95172 0.00005 -0.00202 0.00184 -0.00016 1.95156 A2 1.89224 0.00002 0.00071 0.00025 0.00096 1.89319 A3 1.93122 -0.00008 -0.00049 -0.00059 -0.00108 1.93013 A4 1.91159 0.00005 0.00195 -0.00041 0.00154 1.91312 A5 1.91909 -0.00010 -0.00067 -0.00100 -0.00167 1.91742 A6 1.85521 0.00006 0.00071 -0.00018 0.00054 1.85575 A7 2.10651 -0.00002 -0.00015 0.00065 0.00049 2.10700 A8 2.06662 0.00019 0.00066 -0.00026 0.00038 2.06700 A9 2.10859 -0.00016 -0.00047 0.00014 -0.00035 2.10824 A10 2.10680 -0.00042 -0.00094 -0.00053 -0.00146 2.10534 A11 2.11002 0.00016 0.00018 -0.00003 0.00017 2.11019 A12 2.06637 0.00026 0.00061 0.00055 0.00118 2.06755 A13 2.10443 0.00028 -0.00004 0.00046 0.00042 2.10485 A14 2.06852 -0.00022 -0.00045 0.00034 -0.00011 2.06841 A15 2.11013 -0.00007 0.00052 -0.00083 -0.00030 2.10983 A16 2.10731 0.00007 -0.00143 0.00135 -0.00008 2.10723 A17 2.10637 0.00009 0.00087 -0.00027 0.00059 2.10696 A18 2.06818 -0.00016 0.00048 -0.00076 -0.00029 2.06789 A19 1.95138 -0.00001 -0.00065 0.00098 0.00036 1.95175 A20 1.91584 -0.00008 -0.00223 0.00110 -0.00113 1.91471 A21 1.91431 0.00025 0.00197 -0.00028 0.00169 1.91600 A22 1.89384 -0.00001 -0.00045 0.00015 -0.00030 1.89354 A23 1.93072 -0.00018 0.00008 -0.00097 -0.00089 1.92983 A24 1.85516 0.00004 0.00129 -0.00106 0.00023 1.85539 D1 -0.52130 -0.00003 -0.00130 0.00490 0.00359 -0.51771 D2 2.67798 -0.00008 -0.00219 -0.00546 -0.00765 2.67032 D3 1.58798 0.00008 0.00034 0.00570 0.00604 1.59402 D4 -1.49593 0.00003 -0.00055 -0.00466 -0.00521 -1.50113 D5 -2.66709 0.00012 0.00133 0.00531 0.00664 -2.66045 D6 0.53219 0.00007 0.00045 -0.00505 -0.00460 0.52759 D7 0.72717 0.00007 0.00723 -0.00796 -0.00073 0.72644 D8 -1.37548 0.00014 0.00971 -0.00953 0.00018 -1.37530 D9 2.87554 0.00000 0.00829 -0.00872 -0.00042 2.87512 D10 -1.37083 -0.00002 0.00633 -0.00918 -0.00285 -1.37368 D11 2.80970 0.00005 0.00881 -0.01075 -0.00194 2.80776 D12 0.77754 -0.00009 0.00740 -0.00994 -0.00254 0.77500 D13 2.87983 -0.00007 0.00472 -0.00815 -0.00343 2.87640 D14 0.77718 0.00001 0.00720 -0.00972 -0.00252 0.77466 D15 -1.25498 -0.00013 0.00579 -0.00891 -0.00312 -1.25811 D16 0.03528 -0.00006 -0.00458 -0.00345 -0.00803 0.02725 D17 -3.10531 0.00026 0.00726 -0.00049 0.00677 -3.09854 D18 3.11780 0.00000 -0.00364 0.00714 0.00350 3.12130 D19 -0.02280 0.00032 0.00820 0.01011 0.01831 -0.00449 D20 0.23771 0.00023 0.00513 0.00557 0.01070 0.24841 D21 -2.91919 0.00021 0.00866 0.00298 0.01164 -2.90754 D22 -2.90486 -0.00008 -0.00643 0.00268 -0.00375 -2.90861 D23 0.22143 -0.00010 -0.00290 0.00009 -0.00281 0.21862 D24 0.03352 -0.00025 0.00110 -0.00912 -0.00802 0.02551 D25 3.11892 -0.00023 -0.00052 -0.00259 -0.00310 3.11582 D26 -3.09240 -0.00023 -0.00251 -0.00648 -0.00898 -3.10138 D27 -0.00700 -0.00021 -0.00413 0.00006 -0.00407 -0.01107 D28 -0.51923 0.00008 -0.00739 0.01058 0.00319 -0.51604 D29 1.59621 -0.00004 -0.01088 0.01267 0.00180 1.59801 D30 -2.65826 -0.00011 -0.00954 0.01094 0.00140 -2.65686 D31 2.67735 0.00004 -0.00583 0.00418 -0.00165 2.67570 D32 -1.49040 -0.00007 -0.00931 0.00627 -0.00304 -1.49343 D33 0.53831 -0.00014 -0.00797 0.00453 -0.00343 0.53488 Item Value Threshold Converged? Maximum Force 0.000921 0.000015 NO RMS Force 0.000196 0.000010 NO Maximum Displacement 0.010087 0.000060 NO RMS Displacement 0.002452 0.000040 NO Predicted change in Energy=-1.325243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128716 -1.079040 -0.223843 2 6 0 -2.618270 -1.052932 -0.189770 3 6 0 -1.971255 -0.026255 0.339826 4 6 0 -2.711413 1.100016 0.939578 5 6 0 -4.001797 0.988476 1.214195 6 6 0 -4.738672 -0.304458 0.950559 7 1 0 -0.895905 0.013748 0.330380 8 1 0 -2.081179 -1.867500 -0.644751 9 1 0 -4.460803 -0.638704 -1.164759 10 1 0 -4.492923 -2.101364 -0.220109 11 1 0 -2.176014 2.007153 1.160348 12 1 0 -4.538504 1.800770 1.673559 13 1 0 -4.699957 -0.914926 1.853393 14 1 0 -5.789361 -0.112106 0.757559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511056 0.000000 3 C 2.465911 1.324072 0.000000 4 C 2.847909 2.432958 1.475135 0.000000 5 C 2.521643 2.837712 2.432550 1.323989 0.000000 6 C 1.533377 2.521243 2.847629 2.466262 1.511347 7 H 3.457227 2.091627 1.076135 2.201629 3.373097 8 H 2.234108 1.076567 2.090851 3.422491 3.911656 9 H 1.090641 2.125350 2.972662 3.242182 2.918530 10 H 1.085268 2.148127 3.313368 3.842849 3.441735 11 H 3.905588 3.373799 2.202255 1.076237 2.091431 12 H 3.472948 3.911893 3.421642 2.089987 1.076518 13 H 2.160593 2.920099 3.244447 2.974787 2.125780 14 H 2.157742 3.440697 3.841849 3.313026 2.148298 6 7 8 9 10 6 C 0.000000 7 H 3.905475 0.000000 8 H 3.471366 2.427930 0.000000 9 H 2.159514 3.920411 2.728178 0.000000 10 H 2.158640 4.208951 2.459984 1.741485 0.000000 11 H 3.457567 2.510217 4.275547 4.198444 4.914634 12 H 2.234901 4.273886 4.986904 3.743410 4.337592 13 H 1.090541 4.201525 3.742475 3.040186 2.397897 14 H 1.085447 4.913678 4.335723 2.395345 2.567826 11 12 13 14 11 H 0.000000 12 H 2.426383 0.000000 13 H 3.922900 2.726429 0.000000 14 H 4.208298 2.462275 1.741313 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.200528 -0.713906 -0.239310 2 6 0 0.102081 -1.418987 0.059625 3 6 0 1.241188 -0.745455 0.103832 4 6 0 1.259351 0.714836 -0.104119 5 6 0 0.137198 1.416031 -0.058908 6 6 0 -1.182776 0.742878 0.238924 7 1 0 2.175495 -1.250428 0.277442 8 1 0 0.087920 -2.487224 0.192533 9 1 0 -1.370347 -0.743657 -1.316238 10 1 0 -2.032990 -1.241136 0.215489 11 1 0 2.205395 1.197032 -0.279547 12 1 0 0.151047 2.484823 -0.186904 13 1 0 -1.354168 0.778638 1.315318 14 1 0 -2.001440 1.289579 -0.218354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013794 5.0961244 2.6999877 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8387670736 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000025 -0.000069 -0.005876 Ang= -0.67 deg. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831894562 A.U. after 11 cycles NFock= 11 Conv=0.89D-09 -V/T= 2.0006 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 -0.000051161 0.000327434 -0.000221602 2 6 -0.000147677 -0.000535094 0.000453577 3 6 0.000192473 0.000293387 -0.000347843 4 6 0.000212757 -0.000015085 0.000081136 5 6 -0.000420973 -0.000009458 -0.000270663 6 6 -0.000110662 -0.000047766 0.000217086 7 1 0.000062717 -0.000086952 0.000150581 8 1 0.000087032 0.000226773 -0.000214241 9 1 0.000024730 -0.000045854 0.000085393 10 1 0.000035962 -0.000095952 0.000056626 11 1 0.000052335 -0.000064229 -0.000022484 12 1 -0.000041136 -0.000045747 0.000046348 13 1 0.000075374 -0.000028740 -0.000066943 14 1 0.000028228 0.000127284 0.000053030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535094 RMS 0.000188231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344646 RMS 0.000077956 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.52D-06 DEPred=-1.33D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 2.0182D+00 1.0432D-01 Trust test= 7.19D-01 RLast= 3.48D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.00614 0.00773 0.01262 0.01680 Eigenvalues --- 0.02989 0.03154 0.03774 0.04565 0.05632 Eigenvalues --- 0.06139 0.09116 0.09249 0.09476 0.11524 Eigenvalues --- 0.15191 0.15946 0.15960 0.16338 0.19871 Eigenvalues --- 0.20771 0.22522 0.27685 0.29576 0.29865 Eigenvalues --- 0.30040 0.31285 0.31369 0.31422 0.31436 Eigenvalues --- 0.31470 0.31480 0.31512 0.32399 0.57277 Eigenvalues --- 0.69824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.32235802D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55689 0.23406 0.14853 0.06052 Iteration 1 RMS(Cart)= 0.00119069 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00009 0.00012 0.00002 0.00014 2.85562 R2 2.89766 0.00005 -0.00048 0.00055 0.00008 2.89774 R3 2.06101 -0.00010 -0.00003 -0.00027 -0.00029 2.06072 R4 2.05086 0.00008 0.00010 0.00007 0.00017 2.05103 R5 2.50213 0.00012 0.00017 0.00032 0.00049 2.50262 R6 2.03442 -0.00004 0.00009 -0.00026 -0.00017 2.03425 R7 2.78760 0.00001 0.00010 -0.00009 0.00000 2.78760 R8 2.03360 0.00006 -0.00001 0.00016 0.00015 2.03375 R9 2.50198 0.00034 0.00011 0.00000 0.00011 2.50208 R10 2.03379 -0.00003 0.00022 -0.00050 -0.00028 2.03351 R11 2.85603 -0.00015 -0.00003 -0.00036 -0.00039 2.85564 R12 2.03432 0.00001 0.00002 -0.00008 -0.00006 2.03426 R13 2.06082 -0.00004 0.00024 -0.00047 -0.00023 2.06059 R14 2.05120 -0.00001 -0.00011 0.00007 -0.00004 2.05116 A1 1.95156 0.00008 -0.00094 0.00049 -0.00045 1.95111 A2 1.89319 0.00000 -0.00008 0.00078 0.00069 1.89389 A3 1.93013 -0.00008 0.00021 -0.00104 -0.00083 1.92930 A4 1.91312 -0.00002 0.00034 0.00032 0.00066 1.91379 A5 1.91742 -0.00002 0.00038 -0.00082 -0.00045 1.91697 A6 1.85575 0.00003 0.00015 0.00030 0.00044 1.85619 A7 2.10700 0.00000 -0.00033 0.00027 -0.00006 2.10694 A8 2.06700 0.00012 0.00025 0.00029 0.00054 2.06753 A9 2.10824 -0.00013 -0.00011 -0.00070 -0.00082 2.10742 A10 2.10534 -0.00011 0.00015 -0.00057 -0.00040 2.10494 A11 2.11019 0.00005 0.00004 0.00000 0.00005 2.11024 A12 2.06755 0.00006 -0.00021 0.00059 0.00039 2.06794 A13 2.10485 0.00004 -0.00017 0.00050 0.00033 2.10518 A14 2.06841 -0.00010 -0.00024 -0.00025 -0.00050 2.06792 A15 2.10983 0.00006 0.00043 -0.00025 0.00018 2.11001 A16 2.10723 0.00001 -0.00066 0.00053 -0.00013 2.10710 A17 2.10696 0.00005 0.00017 0.00001 0.00018 2.10714 A18 2.06789 -0.00007 0.00037 -0.00065 -0.00028 2.06761 A19 1.95175 -0.00007 -0.00047 -0.00013 -0.00058 1.95116 A20 1.91471 -0.00004 -0.00070 0.00001 -0.00070 1.91401 A21 1.91600 0.00011 0.00034 0.00089 0.00122 1.91722 A22 1.89354 0.00007 -0.00018 0.00044 0.00025 1.89379 A23 1.92983 -0.00009 0.00047 -0.00114 -0.00068 1.92915 A24 1.85539 0.00002 0.00058 -0.00007 0.00051 1.85590 D1 -0.51771 -0.00007 -0.00238 -0.00001 -0.00239 -0.52011 D2 2.67032 0.00007 0.00199 0.00332 0.00531 2.67563 D3 1.59402 -0.00005 -0.00260 0.00122 -0.00138 1.59263 D4 -1.50113 0.00009 0.00177 0.00455 0.00632 -1.49481 D5 -2.66045 -0.00005 -0.00236 0.00146 -0.00091 -2.66136 D6 0.52759 0.00009 0.00201 0.00478 0.00680 0.53438 D7 0.72644 0.00006 0.00395 -0.00165 0.00230 0.72874 D8 -1.37530 0.00005 0.00495 -0.00212 0.00283 -1.37247 D9 2.87512 -0.00001 0.00446 -0.00256 0.00190 2.87703 D10 -1.37368 0.00002 0.00443 -0.00316 0.00127 -1.37241 D11 2.80776 0.00001 0.00543 -0.00363 0.00180 2.80956 D12 0.77500 -0.00005 0.00495 -0.00407 0.00088 0.77587 D13 2.87640 0.00001 0.00384 -0.00323 0.00060 2.87701 D14 0.77466 0.00000 0.00484 -0.00371 0.00113 0.77579 D15 -1.25811 -0.00007 0.00435 -0.00414 0.00021 -1.25790 D16 0.02725 0.00004 0.00140 0.00115 0.00255 0.02980 D17 -3.09854 -0.00005 -0.00018 -0.00054 -0.00072 -3.09926 D18 3.12130 -0.00009 -0.00306 -0.00223 -0.00529 3.11600 D19 -0.00449 -0.00018 -0.00465 -0.00392 -0.00857 -0.01306 D20 0.24841 -0.00005 -0.00213 -0.00071 -0.00284 0.24557 D21 -2.90754 -0.00005 -0.00100 -0.00060 -0.00159 -2.90913 D22 -2.90861 0.00004 -0.00059 0.00094 0.00036 -2.90825 D23 0.21862 0.00004 0.00055 0.00105 0.00160 0.22023 D24 0.02551 0.00005 0.00391 -0.00094 0.00297 0.02848 D25 3.11582 -0.00003 0.00149 -0.00351 -0.00202 3.11380 D26 -3.10138 0.00005 0.00274 -0.00105 0.00170 -3.09969 D27 -0.01107 -0.00003 0.00033 -0.00363 -0.00330 -0.01436 D28 -0.51604 -0.00004 -0.00495 0.00211 -0.00284 -0.51888 D29 1.59801 -0.00009 -0.00625 0.00234 -0.00391 1.59410 D30 -2.65686 -0.00007 -0.00539 0.00188 -0.00352 -2.66038 D31 2.67570 0.00004 -0.00258 0.00461 0.00203 2.67773 D32 -1.49343 -0.00002 -0.00388 0.00483 0.00096 -1.49247 D33 0.53488 0.00000 -0.00303 0.00437 0.00135 0.53623 Item Value Threshold Converged? Maximum Force 0.000345 0.000015 NO RMS Force 0.000078 0.000010 NO Maximum Displacement 0.004943 0.000060 NO RMS Displacement 0.001191 0.000040 NO Predicted change in Energy=-3.302100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.128934 -1.078913 -0.223913 2 6 0 -2.618428 -1.053828 -0.188374 3 6 0 -1.971141 -0.026345 0.339975 4 6 0 -2.711639 1.099831 0.939490 5 6 0 -4.002515 0.989076 1.212379 6 6 0 -4.738892 -0.304257 0.950492 7 1 0 -0.895662 0.012660 0.332173 8 1 0 -2.080926 -1.865751 -0.647367 9 1 0 -4.460466 -0.639072 -1.165077 10 1 0 -4.493040 -2.101366 -0.219435 11 1 0 -2.176021 2.006637 1.160362 12 1 0 -4.538941 1.800661 1.673245 13 1 0 -4.698329 -0.914537 1.853226 14 1 0 -5.789834 -0.111917 0.758988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511132 0.000000 3 C 2.466158 1.324331 0.000000 4 C 2.847658 2.432902 1.475137 0.000000 5 C 2.521011 2.837474 2.432827 1.324045 0.000000 6 C 1.533418 2.520960 2.847878 2.466037 1.511140 7 H 3.457572 2.091957 1.076214 2.201942 3.373527 8 H 2.234449 1.076477 2.090528 3.422074 3.911674 9 H 1.090488 2.125812 2.972769 3.242127 2.917684 10 H 1.085359 2.147666 3.313401 3.842416 3.441153 11 H 3.905216 3.373612 2.201824 1.076090 2.091463 12 H 3.472645 3.911790 3.421865 2.090118 1.076486 13 H 2.160031 2.917793 3.242895 2.973135 2.125696 14 H 2.158650 3.441294 3.842566 3.313035 2.147617 6 7 8 9 10 6 C 0.000000 7 H 3.905530 0.000000 8 H 3.472204 2.427503 0.000000 9 H 2.159920 3.921012 2.726716 0.000000 10 H 2.158419 4.208860 2.461084 1.741724 0.000000 11 H 3.457251 2.510211 4.274613 4.198350 4.914073 12 H 2.234509 4.274214 4.986949 3.743599 4.337068 13 H 1.090420 4.199234 3.742802 3.040166 2.397212 14 H 1.085425 4.914327 4.337023 2.397319 2.568442 11 12 13 14 11 H 0.000000 12 H 2.426699 0.000000 13 H 3.921143 2.725821 0.000000 14 H 4.208209 2.461413 1.741533 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.192015 -0.727795 -0.239597 2 6 0 0.118582 -1.417551 0.060558 3 6 0 1.250154 -0.730856 0.103532 4 6 0 1.250663 0.729623 -0.103899 5 6 0 0.120086 1.417356 -0.060116 6 6 0 -1.191371 0.728912 0.239333 7 1 0 2.190183 -1.224728 0.278668 8 1 0 0.118293 -2.486423 0.188289 9 1 0 -1.361436 -0.759754 -1.316369 10 1 0 -2.018016 -1.264797 0.215766 11 1 0 2.190950 1.222771 -0.278925 12 1 0 0.121340 2.486467 -0.185900 13 1 0 -1.361347 0.761292 1.315936 14 1 0 -2.016560 1.267036 -0.216336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013673 5.0965488 2.7002584 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8418659715 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000036 -0.000053 -0.005904 Ang= -0.68 deg. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831897303 A.U. after 11 cycles NFock= 11 Conv=0.43D-09 -V/T= 2.0006 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 -0.000041159 0.000005406 0.000065750 2 6 0.000027822 0.000169964 -0.000061852 3 6 -0.000060341 -0.000136662 -0.000054761 4 6 0.000201950 0.000009974 -0.000072113 5 6 -0.000190276 -0.000126462 0.000183964 6 6 -0.000051439 0.000049379 -0.000034027 7 1 -0.000015607 0.000013704 0.000003599 8 1 0.000037433 -0.000032351 0.000023117 9 1 0.000032945 0.000001142 0.000011719 10 1 -0.000012680 -0.000035030 -0.000013994 11 1 0.000074652 0.000051260 0.000030706 12 1 -0.000049999 0.000057525 -0.000085910 13 1 0.000040828 -0.000017877 0.000029683 14 1 0.000005872 -0.000009972 -0.000025880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201950 RMS 0.000074874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257601 RMS 0.000041153 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.74D-06 DEPred=-3.30D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 2.0182D+00 5.5801D-02 Trust test= 8.30D-01 RLast= 1.86D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00297 0.00631 0.00780 0.01422 0.01938 Eigenvalues --- 0.03005 0.03177 0.03897 0.04597 0.05613 Eigenvalues --- 0.06090 0.09189 0.09272 0.09600 0.11577 Eigenvalues --- 0.15148 0.15842 0.16002 0.16017 0.19594 Eigenvalues --- 0.20764 0.22584 0.27690 0.29471 0.29830 Eigenvalues --- 0.29926 0.31191 0.31300 0.31384 0.31431 Eigenvalues --- 0.31449 0.31475 0.31508 0.32722 0.57754 Eigenvalues --- 0.68837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.55636233D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67881 0.16868 0.07238 0.03382 0.04632 Iteration 1 RMS(Cart)= 0.00084239 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85562 0.00002 0.00002 0.00006 0.00008 2.85570 R2 2.89774 0.00000 -0.00021 0.00015 -0.00005 2.89769 R3 2.06072 -0.00002 0.00005 -0.00014 -0.00009 2.06064 R4 2.05103 0.00004 0.00000 0.00014 0.00014 2.05117 R5 2.50262 -0.00011 0.00003 -0.00032 -0.00029 2.50233 R6 2.03425 0.00003 0.00007 -0.00002 0.00004 2.03429 R7 2.78760 0.00001 0.00002 -0.00004 -0.00002 2.78758 R8 2.03375 -0.00002 -0.00004 0.00004 0.00000 2.03375 R9 2.50208 0.00026 -0.00005 0.00063 0.00058 2.50266 R10 2.03351 0.00009 0.00013 0.00003 0.00016 2.03368 R11 2.85564 -0.00001 0.00008 -0.00025 -0.00017 2.85547 R12 2.03426 0.00003 0.00001 0.00005 0.00006 2.03433 R13 2.06059 0.00004 0.00014 -0.00006 0.00008 2.06067 R14 2.05116 0.00000 -0.00004 0.00002 -0.00002 2.05114 A1 1.95111 0.00003 -0.00027 0.00032 0.00006 1.95117 A2 1.89389 -0.00003 -0.00024 -0.00004 -0.00027 1.89361 A3 1.92930 -0.00001 0.00030 -0.00031 -0.00001 1.92929 A4 1.91379 0.00000 0.00002 0.00000 0.00002 1.91381 A5 1.91697 0.00000 0.00023 -0.00009 0.00013 1.91710 A6 1.85619 0.00000 -0.00004 0.00011 0.00007 1.85626 A7 2.10694 0.00003 -0.00014 0.00018 0.00004 2.10698 A8 2.06753 0.00001 0.00001 0.00022 0.00023 2.06777 A9 2.10742 -0.00004 0.00018 -0.00042 -0.00024 2.10718 A10 2.10494 0.00003 0.00013 -0.00014 -0.00001 2.10492 A11 2.11024 0.00000 0.00002 0.00003 0.00006 2.11030 A12 2.06794 -0.00003 -0.00016 0.00010 -0.00006 2.06788 A13 2.10518 -0.00004 -0.00014 0.00003 -0.00011 2.10507 A14 2.06792 -0.00001 0.00000 -0.00021 -0.00021 2.06771 A15 2.11001 0.00005 0.00014 0.00018 0.00032 2.11033 A16 2.10710 -0.00003 -0.00023 0.00009 -0.00013 2.10697 A17 2.10714 0.00002 0.00004 0.00020 0.00023 2.10738 A18 2.06761 0.00001 0.00024 -0.00020 0.00004 2.06764 A19 1.95116 0.00000 0.00001 -0.00019 -0.00018 1.95099 A20 1.91401 0.00000 -0.00018 0.00006 -0.00013 1.91388 A21 1.91722 -0.00002 -0.00011 0.00017 0.00005 1.91727 A22 1.89379 -0.00001 -0.00024 0.00007 -0.00017 1.89362 A23 1.92915 0.00002 0.00040 -0.00035 0.00006 1.92921 A24 1.85590 0.00002 0.00011 0.00027 0.00039 1.85629 D1 -0.52011 0.00002 -0.00022 0.00067 0.00045 -0.51966 D2 2.67563 -0.00001 -0.00136 0.00109 -0.00027 2.67536 D3 1.59263 0.00002 -0.00052 0.00084 0.00032 1.59295 D4 -1.49481 -0.00001 -0.00166 0.00126 -0.00040 -1.49521 D5 -2.66136 0.00000 -0.00054 0.00078 0.00024 -2.66111 D6 0.53438 -0.00003 -0.00168 0.00120 -0.00047 0.53391 D7 0.72874 -0.00002 0.00092 -0.00048 0.00044 0.72918 D8 -1.37247 0.00000 0.00133 -0.00048 0.00085 -1.37162 D9 2.87703 -0.00001 0.00136 -0.00094 0.00042 2.87745 D10 -1.37241 0.00000 0.00137 -0.00064 0.00073 -1.37168 D11 2.80956 0.00002 0.00178 -0.00064 0.00115 2.81071 D12 0.77587 0.00001 0.00182 -0.00110 0.00072 0.77659 D13 2.87701 0.00000 0.00128 -0.00072 0.00056 2.87756 D14 0.77579 0.00001 0.00169 -0.00072 0.00097 0.77677 D15 -1.25790 0.00000 0.00172 -0.00118 0.00054 -1.25735 D16 0.02980 -0.00002 -0.00041 -0.00064 -0.00106 0.02875 D17 -3.09926 -0.00002 -0.00019 0.00032 0.00013 -3.09913 D18 3.11600 0.00001 0.00075 -0.00105 -0.00031 3.11570 D19 -0.01306 0.00001 0.00097 -0.00009 0.00088 -0.01218 D20 0.24557 -0.00001 0.00042 0.00024 0.00066 0.24623 D21 -2.90913 0.00000 0.00038 0.00037 0.00075 -2.90838 D22 -2.90825 -0.00001 0.00020 -0.00071 -0.00050 -2.90876 D23 0.22023 0.00000 0.00017 -0.00057 -0.00040 0.21982 D24 0.02848 0.00001 0.00028 0.00004 0.00032 0.02879 D25 3.11380 0.00006 0.00144 0.00189 0.00334 3.11714 D26 -3.09969 0.00000 0.00032 -0.00009 0.00022 -3.09946 D27 -0.01436 0.00005 0.00148 0.00176 0.00324 -0.01112 D28 -0.51888 0.00001 -0.00096 0.00019 -0.00077 -0.51965 D29 1.59410 0.00001 -0.00134 0.00018 -0.00115 1.59294 D30 -2.66038 0.00003 -0.00111 0.00036 -0.00075 -2.66114 D31 2.67773 -0.00003 -0.00210 -0.00163 -0.00373 2.67400 D32 -1.49247 -0.00004 -0.00247 -0.00164 -0.00411 -1.49659 D33 0.53623 -0.00001 -0.00225 -0.00147 -0.00371 0.53251 Item Value Threshold Converged? Maximum Force 0.000258 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.004866 0.000060 NO RMS Displacement 0.000842 0.000040 NO Predicted change in Energy=-5.343787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129070 -1.078659 -0.223847 2 6 0 -2.618516 -1.053616 -0.188592 3 6 0 -1.971140 -0.026734 0.340424 4 6 0 -2.711480 1.099572 0.939866 5 6 0 -4.002702 0.988898 1.212637 6 6 0 -4.738852 -0.304499 0.950940 7 1 0 -0.895665 0.012343 0.332339 8 1 0 -2.080895 -1.865403 -0.647741 9 1 0 -4.460482 -0.638287 -1.164752 10 1 0 -4.493206 -2.101179 -0.219916 11 1 0 -2.175502 2.006288 1.160651 12 1 0 -4.540034 1.801532 1.670670 13 1 0 -4.697301 -0.914938 1.853571 14 1 0 -5.789922 -0.112441 0.759915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511173 0.000000 3 C 2.466092 1.324175 0.000000 4 C 2.847539 2.432751 1.475126 0.000000 5 C 2.520763 2.837477 2.433004 1.324351 0.000000 6 C 1.533390 2.521019 2.847826 2.466126 1.511052 7 H 3.457533 2.091853 1.076215 2.201895 3.373761 8 H 2.234653 1.076500 2.090268 3.421872 3.911698 9 H 1.090442 2.125613 2.972605 3.241694 2.917066 10 H 1.085430 2.147751 3.313325 3.842453 3.441130 11 H 3.905145 3.373385 2.201752 1.076175 2.091995 12 H 3.471828 3.911644 3.422182 2.090558 1.076519 13 H 2.159944 2.917364 3.241986 2.972640 2.125525 14 H 2.158656 3.441409 3.842709 3.313331 2.147571 6 7 8 9 10 6 C 0.000000 7 H 3.905527 0.000000 8 H 3.472311 2.427191 0.000000 9 H 2.159875 3.920781 2.726821 0.000000 10 H 2.158543 4.208831 2.461274 1.741792 0.000000 11 H 3.457525 2.509961 4.274251 4.197906 4.914163 12 H 2.234481 4.274781 4.986864 3.741479 4.336780 13 H 1.090461 4.198384 3.742396 3.040213 2.397534 14 H 1.085414 4.914483 4.337194 2.397555 2.568388 11 12 13 14 11 H 0.000000 12 H 2.427562 0.000000 13 H 3.920863 2.727158 0.000000 14 H 4.208757 2.460689 1.741810 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.185537 -0.738029 -0.239715 2 6 0 0.131093 -1.416422 0.060138 3 6 0 1.256437 -0.719910 0.103860 4 6 0 1.244275 0.740485 -0.103732 5 6 0 0.107428 1.418408 -0.060078 6 6 0 -1.197713 0.718419 0.239758 7 1 0 2.200791 -1.205587 0.278653 8 1 0 0.140368 -2.485293 0.187738 9 1 0 -1.354375 -0.771069 -1.316500 10 1 0 -2.006859 -1.282578 0.215317 11 1 0 2.180428 1.241596 -0.278827 12 1 0 0.098700 2.487146 -0.188991 13 1 0 -1.367105 0.748717 1.316556 14 1 0 -2.027843 1.249362 -0.215333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013800 5.0965606 2.7004126 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8419317803 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000029 -0.000013 -0.004391 Ang= -0.50 deg. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831897591 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0006 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 -0.000012223 -0.000055423 0.000033127 2 6 -0.000042599 -0.000036209 -0.000046964 3 6 0.000033305 0.000057830 0.000011606 4 6 -0.000125139 -0.000004008 0.000085205 5 6 0.000150192 0.000081870 -0.000083803 6 6 -0.000001540 -0.000020296 -0.000017585 7 1 -0.000012695 -0.000005591 0.000024302 8 1 -0.000004364 -0.000026257 -0.000000705 9 1 -0.000004779 0.000004511 -0.000017053 10 1 0.000000566 0.000015859 -0.000007403 11 1 -0.000008493 0.000031160 -0.000017211 12 1 0.000029958 -0.000004454 0.000044785 13 1 -0.000006405 -0.000013491 -0.000001407 14 1 0.000004215 -0.000025501 -0.000006896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150192 RMS 0.000044055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148715 RMS 0.000026911 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.87D-07 DEPred=-5.34D-07 R= 5.38D-01 Trust test= 5.38D-01 RLast= 8.91D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00643 0.01006 0.01417 0.02033 Eigenvalues --- 0.03003 0.03184 0.03979 0.04661 0.05630 Eigenvalues --- 0.06075 0.09181 0.09331 0.09625 0.11569 Eigenvalues --- 0.15065 0.15919 0.15984 0.16144 0.19915 Eigenvalues --- 0.20771 0.22728 0.27924 0.29654 0.29885 Eigenvalues --- 0.30234 0.31278 0.31302 0.31388 0.31435 Eigenvalues --- 0.31468 0.31477 0.31673 0.33660 0.64678 Eigenvalues --- 0.68589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.90931079D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62703 0.29061 0.05108 0.02063 0.01066 Iteration 1 RMS(Cart)= 0.00036951 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85570 -0.00002 -0.00004 0.00005 0.00001 2.85571 R2 2.89769 -0.00001 -0.00001 -0.00002 -0.00003 2.89765 R3 2.06064 0.00002 0.00006 -0.00003 0.00003 2.06067 R4 2.05117 -0.00002 -0.00006 0.00005 -0.00002 2.05115 R5 2.50233 0.00009 0.00005 0.00011 0.00017 2.50250 R6 2.03429 0.00002 0.00001 0.00005 0.00005 2.03434 R7 2.78758 0.00002 0.00002 0.00004 0.00006 2.78764 R8 2.03375 -0.00001 -0.00002 -0.00001 -0.00003 2.03372 R9 2.50266 -0.00015 -0.00021 0.00008 -0.00012 2.50254 R10 2.03368 0.00002 -0.00001 0.00010 0.00009 2.03376 R11 2.85547 0.00009 0.00010 0.00008 0.00019 2.85566 R12 2.03433 0.00000 -0.00001 0.00003 0.00002 2.03435 R13 2.06067 0.00001 0.00001 0.00002 0.00003 2.06070 R14 2.05114 -0.00001 0.00001 -0.00002 -0.00002 2.05112 A1 1.95117 -0.00003 -0.00002 -0.00005 -0.00008 1.95109 A2 1.89361 0.00001 0.00003 -0.00006 -0.00003 1.89359 A3 1.92929 0.00001 0.00010 -0.00005 0.00005 1.92934 A4 1.91381 0.00001 -0.00007 0.00007 0.00000 1.91381 A5 1.91710 0.00001 0.00003 0.00004 0.00007 1.91717 A6 1.85626 -0.00001 -0.00007 0.00005 -0.00001 1.85625 A7 2.10698 -0.00001 -0.00003 0.00005 0.00002 2.10700 A8 2.06777 -0.00001 -0.00013 0.00014 0.00000 2.06777 A9 2.10718 0.00002 0.00016 -0.00012 0.00004 2.10722 A10 2.10492 0.00002 0.00006 0.00003 0.00009 2.10502 A11 2.11030 0.00000 -0.00003 0.00003 0.00000 2.11030 A12 2.06788 -0.00002 -0.00003 -0.00005 -0.00008 2.06780 A13 2.10507 -0.00001 0.00000 -0.00010 -0.00010 2.10497 A14 2.06771 0.00002 0.00011 -0.00004 0.00007 2.06778 A15 2.11033 -0.00001 -0.00011 0.00015 0.00004 2.11037 A16 2.10697 0.00001 0.00003 -0.00008 -0.00005 2.10692 A17 2.10738 -0.00003 -0.00010 0.00000 -0.00010 2.10728 A18 2.06764 0.00001 0.00003 0.00005 0.00008 2.06772 A19 1.95099 0.00003 0.00009 -0.00005 0.00004 1.95103 A20 1.91388 -0.00001 0.00009 -0.00022 -0.00013 1.91375 A21 1.91727 -0.00002 -0.00013 0.00005 -0.00008 1.91719 A22 1.89362 0.00000 0.00005 -0.00002 0.00003 1.89364 A23 1.92921 0.00001 0.00006 0.00009 0.00015 1.92936 A24 1.85629 0.00000 -0.00017 0.00016 -0.00001 1.85628 D1 -0.51966 0.00001 -0.00010 0.00062 0.00052 -0.51914 D2 2.67536 0.00000 -0.00013 -0.00064 -0.00077 2.67460 D3 1.59295 0.00000 -0.00018 0.00064 0.00045 1.59341 D4 -1.49521 -0.00001 -0.00021 -0.00062 -0.00083 -1.49604 D5 -2.66111 0.00001 -0.00019 0.00064 0.00045 -2.66066 D6 0.53391 0.00000 -0.00022 -0.00062 -0.00083 0.53308 D7 0.72918 0.00000 -0.00017 0.00027 0.00011 0.72929 D8 -1.37162 -0.00001 -0.00034 0.00048 0.00014 -1.37148 D9 2.87745 0.00001 -0.00012 0.00039 0.00027 2.87772 D10 -1.37168 0.00000 -0.00014 0.00034 0.00019 -1.37149 D11 2.81071 -0.00001 -0.00032 0.00054 0.00022 2.81093 D12 0.77659 0.00001 -0.00010 0.00045 0.00035 0.77695 D13 2.87756 0.00000 -0.00004 0.00021 0.00017 2.87773 D14 0.77677 -0.00001 -0.00022 0.00041 0.00019 0.77696 D15 -1.25735 0.00001 0.00000 0.00032 0.00033 -1.25702 D16 0.02875 0.00000 0.00032 -0.00093 -0.00061 0.02814 D17 -3.09913 -0.00001 0.00000 -0.00137 -0.00136 -3.10049 D18 3.11570 0.00001 0.00034 0.00036 0.00070 3.11640 D19 -0.01218 0.00000 0.00002 -0.00008 -0.00005 -0.01223 D20 0.24623 0.00000 -0.00023 0.00028 0.00005 0.24628 D21 -2.90838 0.00000 -0.00031 0.00111 0.00080 -2.90758 D22 -2.90876 0.00001 0.00008 0.00071 0.00079 -2.90797 D23 0.21982 0.00002 0.00000 0.00154 0.00154 0.22136 D24 0.02879 0.00000 -0.00008 0.00066 0.00059 0.02938 D25 3.11714 -0.00002 -0.00101 0.00001 -0.00100 3.11613 D26 -3.09946 -0.00001 0.00000 -0.00018 -0.00018 -3.09964 D27 -0.01112 -0.00003 -0.00093 -0.00084 -0.00177 -0.01289 D28 -0.51965 -0.00001 0.00025 -0.00092 -0.00067 -0.52032 D29 1.59294 -0.00001 0.00045 -0.00124 -0.00079 1.59216 D30 -2.66114 -0.00001 0.00031 -0.00101 -0.00070 -2.66184 D31 2.67400 0.00001 0.00116 -0.00027 0.00089 2.67489 D32 -1.49659 0.00001 0.00137 -0.00060 0.00077 -1.49582 D33 0.53251 0.00002 0.00123 -0.00037 0.00086 0.53338 Item Value Threshold Converged? Maximum Force 0.000149 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.001772 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-1.397928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129180 -1.078661 -0.224018 2 6 0 -2.618617 -1.053439 -0.188997 3 6 0 -1.971221 -0.026661 0.340418 4 6 0 -2.711488 1.099731 0.939866 5 6 0 -4.002726 0.989147 1.212278 6 6 0 -4.738753 -0.304488 0.950847 7 1 0 -0.895738 0.011946 0.333277 8 1 0 -2.080963 -1.865570 -0.647565 9 1 0 -4.460768 -0.638310 -1.164889 10 1 0 -4.493241 -2.101199 -0.220043 11 1 0 -2.175574 2.006628 1.160281 12 1 0 -4.539801 1.801490 1.671152 13 1 0 -4.696769 -0.914933 1.853472 14 1 0 -5.789929 -0.112801 0.760086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511179 0.000000 3 C 2.466187 1.324264 0.000000 4 C 2.847782 2.432919 1.475158 0.000000 5 C 2.520866 2.837514 2.432903 1.324285 0.000000 6 C 1.533372 2.520942 2.847639 2.466121 1.511150 7 H 3.457622 2.091920 1.076199 2.201857 3.373565 8 H 2.234683 1.076528 2.090393 3.422062 3.911726 9 H 1.090457 2.125609 2.972862 3.242029 2.917077 10 H 1.085422 2.147785 3.313369 3.842653 3.441277 11 H 3.905364 3.373552 2.201863 1.076220 2.091997 12 H 3.472110 3.911741 3.422074 2.090448 1.076529 13 H 2.159845 2.917119 3.241447 2.972354 2.125641 14 H 2.158572 3.441333 3.842665 3.313511 2.147758 6 7 8 9 10 6 C 0.000000 7 H 3.905162 0.000000 8 H 3.472139 2.427319 0.000000 9 H 2.159873 3.921322 2.727134 0.000000 10 H 2.158571 4.208750 2.461175 1.741790 0.000000 11 H 3.457601 2.510115 4.274480 4.198121 4.914379 12 H 2.234629 4.274526 4.986949 3.741924 4.337023 13 H 1.090476 4.197373 3.741837 3.040184 2.397523 14 H 1.085405 4.914350 4.337062 2.397573 2.568224 11 12 13 14 11 H 0.000000 12 H 2.427476 0.000000 13 H 3.920773 2.727056 0.000000 14 H 4.209002 2.461173 1.741811 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.192308 -0.727285 -0.239703 2 6 0 0.118196 -1.417599 0.059812 3 6 0 1.249824 -0.731194 0.103893 4 6 0 1.251006 0.729282 -0.103708 5 6 0 0.120347 1.417369 -0.060357 6 6 0 -1.191062 0.729158 0.239885 7 1 0 2.189617 -1.225250 0.279681 8 1 0 0.117702 -2.486460 0.188068 9 1 0 -1.361633 -0.758693 -1.316475 10 1 0 -2.018460 -1.264393 0.215412 11 1 0 2.191654 1.221844 -0.279245 12 1 0 0.121478 2.486261 -0.188356 13 1 0 -1.359769 0.760763 1.316768 14 1 0 -2.016606 1.267545 -0.214782 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1011077 5.0965395 2.7003767 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8392202321 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000009 -0.000019 0.004534 Ang= -0.52 deg. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831897644 A.U. after 10 cycles NFock= 10 Conv=0.32D-09 -V/T= 2.0006 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 0.000013060 0.000010791 -0.000035208 2 6 0.000014835 -0.000015176 0.000084042 3 6 -0.000013068 -0.000023739 -0.000005166 4 6 -0.000060342 0.000018961 -0.000036595 5 6 0.000071982 -0.000003230 0.000059223 6 6 0.000007219 -0.000004358 -0.000012706 7 1 -0.000000839 0.000008134 -0.000020083 8 1 -0.000008381 0.000008500 -0.000012945 9 1 -0.000015433 -0.000000336 -0.000009349 10 1 0.000007175 0.000011666 -0.000001062 11 1 -0.000011345 -0.000016094 0.000011840 12 1 0.000000728 0.000003841 -0.000019347 13 1 -0.000006295 0.000007409 -0.000000874 14 1 0.000000704 -0.000006368 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084042 RMS 0.000025083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062080 RMS 0.000011407 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -5.32D-08 DEPred=-1.40D-07 R= 3.81D-01 Trust test= 3.81D-01 RLast= 4.23D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.00884 0.01304 0.01957 0.02105 Eigenvalues --- 0.03023 0.03213 0.04062 0.04655 0.05634 Eigenvalues --- 0.06146 0.09095 0.09313 0.09600 0.11626 Eigenvalues --- 0.15032 0.15912 0.15967 0.16166 0.19826 Eigenvalues --- 0.20758 0.22653 0.27915 0.29603 0.29798 Eigenvalues --- 0.30094 0.31269 0.31338 0.31388 0.31427 Eigenvalues --- 0.31476 0.31479 0.31859 0.32434 0.65593 Eigenvalues --- 0.69513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.66434087D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.39841 0.38036 0.17536 0.03493 0.01094 Iteration 1 RMS(Cart)= 0.00020839 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85571 -0.00001 -0.00003 -0.00001 -0.00004 2.85568 R2 2.89765 0.00000 0.00002 -0.00003 -0.00001 2.89765 R3 2.06067 0.00001 0.00002 0.00001 0.00002 2.06069 R4 2.05115 -0.00001 -0.00003 0.00000 -0.00003 2.05112 R5 2.50250 -0.00003 -0.00007 0.00003 -0.00004 2.50246 R6 2.03434 -0.00001 -0.00003 0.00003 0.00000 2.03435 R7 2.78764 0.00000 -0.00003 0.00004 0.00001 2.78766 R8 2.03372 0.00000 0.00001 -0.00002 -0.00001 2.03371 R9 2.50254 -0.00006 -0.00005 -0.00005 -0.00010 2.50244 R10 2.03376 -0.00002 -0.00006 0.00005 -0.00001 2.03375 R11 2.85566 0.00001 -0.00005 0.00011 0.00006 2.85572 R12 2.03435 -0.00001 -0.00002 0.00001 -0.00001 2.03434 R13 2.06070 -0.00001 -0.00002 0.00002 0.00000 2.06070 R14 2.05112 0.00000 0.00002 -0.00002 -0.00001 2.05111 A1 1.95109 -0.00001 0.00006 -0.00014 -0.00008 1.95101 A2 1.89359 0.00001 0.00003 0.00005 0.00008 1.89367 A3 1.92934 0.00000 0.00002 -0.00003 -0.00001 1.92933 A4 1.91381 0.00000 -0.00005 0.00010 0.00005 1.91386 A5 1.91717 0.00000 -0.00003 0.00001 -0.00002 1.91715 A6 1.85625 0.00000 -0.00004 0.00002 -0.00002 1.85624 A7 2.10700 0.00000 -0.00002 -0.00001 -0.00004 2.10697 A8 2.06777 -0.00001 -0.00008 0.00004 -0.00004 2.06773 A9 2.10722 0.00001 0.00007 -0.00003 0.00004 2.10726 A10 2.10502 0.00000 -0.00002 0.00001 -0.00001 2.10501 A11 2.11030 0.00000 -0.00002 0.00001 -0.00001 2.11029 A12 2.06780 0.00000 0.00003 -0.00002 0.00001 2.06781 A13 2.10497 0.00001 0.00007 -0.00005 0.00002 2.10498 A14 2.06778 0.00000 0.00003 0.00001 0.00004 2.06782 A15 2.11037 -0.00001 -0.00010 0.00004 -0.00006 2.11031 A16 2.10692 0.00000 0.00007 -0.00004 0.00003 2.10695 A17 2.10728 0.00000 -0.00001 -0.00002 -0.00002 2.10726 A18 2.06772 0.00000 -0.00004 0.00007 0.00003 2.06775 A19 1.95103 0.00000 0.00004 0.00002 0.00005 1.95108 A20 1.91375 0.00000 0.00015 -0.00017 -0.00002 1.91374 A21 1.91719 0.00000 -0.00004 -0.00001 -0.00005 1.91714 A22 1.89364 0.00000 0.00001 0.00000 0.00002 1.89366 A23 1.92936 0.00000 -0.00006 0.00009 0.00003 1.92939 A24 1.85628 0.00000 -0.00011 0.00006 -0.00004 1.85624 D1 -0.51914 -0.00002 -0.00034 -0.00034 -0.00068 -0.51982 D2 2.67460 0.00000 0.00036 -0.00015 0.00021 2.67480 D3 1.59341 -0.00001 -0.00035 -0.00026 -0.00061 1.59280 D4 -1.49604 0.00001 0.00035 -0.00008 0.00028 -1.49576 D5 -2.66066 -0.00001 -0.00036 -0.00023 -0.00059 -2.66125 D6 0.53308 0.00001 0.00034 -0.00005 0.00030 0.53338 D7 0.72929 0.00000 -0.00026 0.00029 0.00003 0.72932 D8 -1.37148 0.00001 -0.00040 0.00039 -0.00001 -1.37150 D9 2.87772 0.00001 -0.00034 0.00041 0.00008 2.87780 D10 -1.37149 -0.00001 -0.00030 0.00025 -0.00005 -1.37154 D11 2.81093 0.00000 -0.00045 0.00035 -0.00010 2.81083 D12 0.77695 0.00000 -0.00038 0.00037 -0.00001 0.77694 D13 2.87773 0.00000 -0.00021 0.00016 -0.00005 2.87768 D14 0.77696 0.00000 -0.00036 0.00026 -0.00010 0.77686 D15 -1.25702 0.00000 -0.00029 0.00029 -0.00001 -1.25703 D16 0.02814 0.00002 0.00057 0.00011 0.00068 0.02882 D17 -3.10049 0.00002 0.00075 0.00001 0.00076 -3.09973 D18 3.11640 -0.00001 -0.00015 -0.00008 -0.00023 3.11617 D19 -0.01223 0.00000 0.00003 -0.00018 -0.00015 -0.01238 D20 0.24628 0.00001 -0.00016 0.00022 0.00006 0.24634 D21 -2.90758 -0.00001 -0.00070 0.00022 -0.00049 -2.90806 D22 -2.90797 0.00000 -0.00034 0.00032 -0.00002 -2.90799 D23 0.22136 -0.00001 -0.00088 0.00032 -0.00056 0.22080 D24 0.02938 -0.00002 -0.00047 -0.00027 -0.00074 0.02864 D25 3.11613 0.00000 -0.00001 0.00011 0.00010 3.11623 D26 -3.09964 -0.00001 0.00008 -0.00026 -0.00018 -3.09983 D27 -0.01289 0.00001 0.00054 0.00011 0.00066 -0.01224 D28 -0.52032 0.00001 0.00067 -0.00002 0.00065 -0.51967 D29 1.59216 0.00001 0.00089 -0.00021 0.00068 1.59283 D30 -2.66184 0.00001 0.00073 -0.00008 0.00065 -2.66119 D31 2.67489 -0.00001 0.00021 -0.00038 -0.00017 2.67472 D32 -1.49582 0.00000 0.00043 -0.00058 -0.00014 -1.49596 D33 0.53338 -0.00001 0.00028 -0.00045 -0.00017 0.53321 Item Value Threshold Converged? Maximum Force 0.000062 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000821 0.000060 NO RMS Displacement 0.000208 0.000040 NO Predicted change in Energy=-6.503452D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129137 -1.078652 -0.224003 2 6 0 -2.618599 -1.053625 -0.188636 3 6 0 -1.971236 -0.026632 0.340350 4 6 0 -2.711537 1.099781 0.939733 5 6 0 -4.002617 0.989044 1.212573 6 6 0 -4.738763 -0.304503 0.950845 7 1 0 -0.895769 0.012174 0.332842 8 1 0 -2.080981 -1.865696 -0.647353 9 1 0 -4.460544 -0.638229 -1.164918 10 1 0 -4.493316 -2.101133 -0.220129 11 1 0 -2.175658 2.006672 1.160223 12 1 0 -4.539691 1.801457 1.671314 13 1 0 -4.697033 -0.915070 1.853399 14 1 0 -5.789887 -0.112709 0.759927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511159 0.000000 3 C 2.466126 1.324243 0.000000 4 C 2.847708 2.432902 1.475165 0.000000 5 C 2.520937 2.837496 2.432875 1.324233 0.000000 6 C 1.533369 2.520852 2.847653 2.466127 1.511184 7 H 3.457549 2.091892 1.076192 2.201867 3.373530 8 H 2.234638 1.076529 2.090397 3.422060 3.911719 9 H 1.090470 2.125662 2.972632 3.241799 2.917221 10 H 1.085407 2.147749 3.313394 3.842638 3.441309 11 H 3.905303 3.373579 2.201887 1.076213 2.091910 12 H 3.472147 3.911713 3.422037 2.090385 1.076525 13 H 2.159830 2.917017 3.241699 2.972643 2.125681 14 H 2.158531 3.441244 3.842597 3.313412 2.147808 6 7 8 9 10 6 C 0.000000 7 H 3.905229 0.000000 8 H 3.472084 2.427325 0.000000 9 H 2.159916 3.920960 2.727062 0.000000 10 H 2.158542 4.208823 2.461160 1.741778 0.000000 11 H 3.457583 2.510119 4.274522 4.197915 4.914364 12 H 2.234675 4.274483 4.986931 3.741997 4.337039 13 H 1.090475 4.197795 3.741815 3.040199 2.397449 14 H 1.085401 4.914304 4.336979 2.397573 2.568158 11 12 13 14 11 H 0.000000 12 H 2.427341 0.000000 13 H 3.921021 2.727165 0.000000 14 H 4.208879 2.461228 1.741779 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.192807 -0.726390 -0.239816 2 6 0 0.117078 -1.417642 0.060140 3 6 0 1.249255 -0.732158 0.103812 4 6 0 1.251529 0.728318 -0.103841 5 6 0 0.121496 1.417304 -0.060070 6 6 0 -1.190541 0.730045 0.239780 7 1 0 2.188710 -1.226975 0.279228 8 1 0 0.115750 -2.486524 0.188219 9 1 0 -1.361915 -0.757715 -1.316638 10 1 0 -2.019472 -1.262834 0.215114 11 1 0 2.192535 1.220221 -0.279264 12 1 0 0.123465 2.486175 -0.188202 13 1 0 -1.359564 0.761762 1.316610 14 1 0 -2.015572 1.269030 -0.215097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1011999 5.0965764 2.7004131 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8406502350 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000017 0.000381 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831897700 A.U. after 9 cycles NFock= 9 Conv=0.87D-09 -V/T= 2.0006 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 0.000008849 -0.000000342 0.000003235 2 6 0.000007606 0.000001927 -0.000013542 3 6 -0.000005277 -0.000003522 0.000003817 4 6 0.000014565 0.000002424 0.000001354 5 6 -0.000019690 -0.000002467 -0.000012954 6 6 0.000004963 -0.000001292 0.000010122 7 1 0.000004755 0.000001822 -0.000002006 8 1 -0.000002118 0.000002407 0.000004583 9 1 -0.000000592 0.000001165 0.000000916 10 1 -0.000002292 0.000002189 0.000000126 11 1 -0.000004777 -0.000010259 -0.000000391 12 1 -0.000000985 -0.000005214 0.000001630 13 1 -0.000003304 0.000005722 0.000000927 14 1 -0.000001703 0.000005440 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019690 RMS 0.000006198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016390 RMS 0.000003891 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -5.64D-08 DEPred=-6.50D-08 R= 8.67D-01 Trust test= 8.67D-01 RLast= 2.35D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00291 0.00853 0.01376 0.02067 0.02269 Eigenvalues --- 0.03023 0.03218 0.04407 0.04691 0.05629 Eigenvalues --- 0.06110 0.09206 0.09399 0.09607 0.11595 Eigenvalues --- 0.15073 0.15893 0.15991 0.16161 0.20285 Eigenvalues --- 0.20817 0.22686 0.27921 0.29646 0.29802 Eigenvalues --- 0.30447 0.31266 0.31293 0.31388 0.31432 Eigenvalues --- 0.31472 0.31482 0.31674 0.33794 0.66328 Eigenvalues --- 0.69155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.60297 0.16293 0.15147 0.06959 0.01304 Iteration 1 RMS(Cart)= 0.00007107 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85568 0.00000 0.00000 0.00000 0.00001 2.85568 R2 2.89765 0.00000 0.00001 0.00000 0.00002 2.89766 R3 2.06069 0.00000 -0.00001 0.00001 0.00000 2.06069 R4 2.05112 0.00000 0.00000 -0.00001 -0.00001 2.05112 R5 2.50246 0.00000 -0.00001 0.00000 -0.00001 2.50245 R6 2.03435 0.00000 -0.00001 0.00000 -0.00001 2.03433 R7 2.78766 0.00000 -0.00002 0.00001 -0.00001 2.78765 R8 2.03371 0.00000 0.00001 0.00000 0.00001 2.03372 R9 2.50244 0.00001 0.00002 -0.00001 0.00001 2.50245 R10 2.03375 -0.00001 -0.00002 -0.00001 -0.00003 2.03372 R11 2.85572 -0.00002 -0.00005 0.00000 -0.00005 2.85568 R12 2.03434 0.00000 -0.00001 0.00000 -0.00001 2.03433 R13 2.06070 0.00000 -0.00001 0.00000 -0.00001 2.06069 R14 2.05111 0.00000 0.00001 0.00000 0.00001 2.05112 A1 1.95101 0.00001 0.00005 0.00001 0.00006 1.95107 A2 1.89367 0.00000 -0.00001 -0.00001 -0.00002 1.89365 A3 1.92933 0.00000 0.00000 0.00001 0.00002 1.92935 A4 1.91386 0.00000 -0.00003 -0.00002 -0.00005 1.91381 A5 1.91715 0.00000 -0.00001 0.00001 0.00000 1.91714 A6 1.85624 0.00000 0.00000 -0.00001 -0.00001 1.85622 A7 2.10697 0.00000 0.00001 -0.00001 -0.00001 2.10696 A8 2.06773 0.00000 -0.00001 0.00001 0.00000 2.06772 A9 2.10726 0.00000 0.00001 0.00001 0.00001 2.10727 A10 2.10501 0.00000 -0.00001 0.00001 0.00000 2.10500 A11 2.11029 0.00000 0.00000 0.00001 0.00001 2.11030 A12 2.06781 0.00000 0.00001 -0.00002 0.00000 2.06781 A13 2.10498 0.00000 0.00002 0.00000 0.00002 2.10501 A14 2.06782 0.00000 -0.00001 0.00000 -0.00001 2.06781 A15 2.11031 0.00000 -0.00002 0.00000 -0.00001 2.11030 A16 2.10695 0.00000 0.00001 0.00000 0.00001 2.10696 A17 2.10726 0.00000 0.00001 0.00000 0.00001 2.10727 A18 2.06775 0.00000 -0.00003 0.00000 -0.00003 2.06772 A19 1.95108 -0.00001 -0.00001 -0.00001 -0.00002 1.95107 A20 1.91374 0.00001 0.00006 0.00002 0.00008 1.91381 A21 1.91714 0.00001 0.00002 -0.00001 0.00001 1.91714 A22 1.89366 0.00000 0.00000 -0.00001 -0.00001 1.89365 A23 1.92939 0.00000 -0.00004 0.00001 -0.00004 1.92935 A24 1.85624 0.00000 -0.00002 0.00000 -0.00002 1.85622 D1 -0.51982 0.00000 0.00014 -0.00002 0.00013 -0.51969 D2 2.67480 0.00000 0.00005 0.00000 0.00005 2.67485 D3 1.59280 0.00000 0.00013 -0.00003 0.00010 1.59289 D4 -1.49576 0.00000 0.00004 -0.00002 0.00002 -1.49575 D5 -2.66125 0.00000 0.00012 -0.00004 0.00008 -2.66117 D6 0.53338 0.00000 0.00003 -0.00003 0.00000 0.53338 D7 0.72932 0.00000 -0.00010 0.00001 -0.00009 0.72923 D8 -1.37150 0.00000 -0.00013 0.00001 -0.00012 -1.37161 D9 2.87780 0.00000 -0.00015 0.00001 -0.00015 2.87765 D10 -1.37154 0.00000 -0.00010 0.00003 -0.00007 -1.37162 D11 2.81083 0.00000 -0.00013 0.00003 -0.00010 2.81072 D12 0.77694 0.00000 -0.00015 0.00002 -0.00013 0.77680 D13 2.87768 0.00000 -0.00007 0.00004 -0.00003 2.87765 D14 0.77686 0.00000 -0.00010 0.00004 -0.00006 0.77680 D15 -1.25703 0.00000 -0.00012 0.00004 -0.00009 -1.25712 D16 0.02882 0.00000 -0.00007 0.00002 -0.00005 0.02877 D17 -3.09973 0.00000 0.00002 0.00000 0.00002 -3.09972 D18 3.11617 0.00000 0.00002 0.00001 0.00003 3.11620 D19 -0.01238 0.00000 0.00011 -0.00002 0.00009 -0.01229 D20 0.24634 0.00000 -0.00005 -0.00003 -0.00008 0.24625 D21 -2.90806 0.00000 -0.00004 -0.00004 -0.00008 -2.90814 D22 -2.90799 0.00000 -0.00014 -0.00001 -0.00015 -2.90813 D23 0.22080 0.00000 -0.00012 -0.00002 -0.00014 0.22066 D24 0.02864 0.00000 0.00009 0.00003 0.00012 0.02877 D25 3.11623 0.00000 -0.00005 0.00002 -0.00004 3.11619 D26 -3.09983 0.00000 0.00007 0.00004 0.00011 -3.09971 D27 -0.01224 0.00000 -0.00007 0.00002 -0.00005 -0.01229 D28 -0.51967 0.00000 0.00000 -0.00002 -0.00002 -0.51969 D29 1.59283 0.00000 0.00006 0.00000 0.00006 1.59289 D30 -2.66119 0.00000 0.00001 0.00000 0.00001 -2.66117 D31 2.67472 0.00000 0.00014 0.00000 0.00014 2.67486 D32 -1.49596 0.00000 0.00020 0.00001 0.00022 -1.49574 D33 0.53321 0.00000 0.00015 0.00002 0.00017 0.53338 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000235 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-3.924421D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129110 -1.078682 -0.223967 2 6 0 -2.618568 -1.053611 -0.188685 3 6 0 -1.971215 -0.026628 0.340326 4 6 0 -2.711530 1.099748 0.939755 5 6 0 -4.002632 0.989037 1.212533 6 6 0 -4.738781 -0.304488 0.950839 7 1 0 -0.895745 0.012231 0.332752 8 1 0 -2.080958 -1.865670 -0.647415 9 1 0 -4.460563 -0.638299 -1.164885 10 1 0 -4.493276 -2.101165 -0.220054 11 1 0 -2.175650 2.006600 1.160329 12 1 0 -4.539696 1.801415 1.671339 13 1 0 -4.697157 -0.914972 1.853448 14 1 0 -5.789887 -0.112638 0.759851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511161 0.000000 3 C 2.466121 1.324240 0.000000 4 C 2.847690 2.432894 1.475162 0.000000 5 C 2.520910 2.837508 2.432894 1.324240 0.000000 6 C 1.533378 2.520913 2.847693 2.466120 1.511160 7 H 3.457553 2.091897 1.076199 2.201867 3.373561 8 H 2.234633 1.076522 2.090395 3.422051 3.911725 9 H 1.090471 2.125652 2.972651 3.241826 2.917197 10 H 1.085404 2.147762 3.313385 3.842606 3.441276 11 H 3.905284 3.373559 2.201866 1.076197 2.091895 12 H 3.472135 3.911725 3.422051 2.090393 1.076522 13 H 2.159892 2.917200 3.241829 2.972650 2.125650 14 H 2.158546 3.441280 3.842610 3.313386 2.147763 6 7 8 9 10 6 C 0.000000 7 H 3.905288 0.000000 8 H 3.472137 2.427338 0.000000 9 H 2.159890 3.920973 2.727038 0.000000 10 H 2.158544 4.208832 2.461173 1.741767 0.000000 11 H 3.457550 2.510089 4.274504 4.197968 4.914324 12 H 2.234632 4.274503 4.986936 3.742009 4.337009 13 H 1.090470 4.197971 3.742011 3.040207 2.397505 14 H 1.085405 4.914329 4.337012 2.397505 2.568200 11 12 13 14 11 H 0.000000 12 H 2.427334 0.000000 13 H 3.920969 2.727034 0.000000 14 H 4.208831 2.461175 1.741767 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.191639 -0.728294 -0.239757 2 6 0 0.119359 -1.417475 0.060114 3 6 0 1.250432 -0.730179 0.103805 4 6 0 1.250359 0.730301 -0.103806 5 6 0 0.119218 1.417485 -0.060115 6 6 0 -1.191712 0.728178 0.239757 7 1 0 2.190695 -1.223500 0.279146 8 1 0 0.119729 -2.486351 0.188186 9 1 0 -1.360756 -0.759906 -1.316570 10 1 0 -2.017436 -1.266036 0.215212 11 1 0 2.190572 1.223715 -0.279143 12 1 0 0.119486 2.486362 -0.188182 13 1 0 -1.360830 0.759775 1.316570 14 1 0 -2.017563 1.265839 -0.215211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1012258 5.0965488 2.7003875 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.8405635503 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 -0.000797 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=17023198. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -231.831897704 A.U. after 8 cycles NFock= 8 Conv=0.50D-09 -V/T= 2.0006 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 0.000000566 0.000000478 0.000000102 2 6 -0.000001035 0.000000061 0.000000191 3 6 0.000000051 0.000000065 0.000000148 4 6 0.000000228 -0.000000694 -0.000000229 5 6 -0.000000298 -0.000000422 0.000000119 6 6 0.000000134 0.000000115 -0.000000315 7 1 -0.000000079 0.000000321 0.000000222 8 1 0.000000016 0.000000056 -0.000000187 9 1 0.000000033 0.000000038 0.000000213 10 1 -0.000000367 -0.000000767 0.000000082 11 1 0.000000802 0.000000769 -0.000000139 12 1 -0.000000262 0.000000210 0.000000182 13 1 0.000000229 -0.000000272 -0.000000046 14 1 -0.000000017 0.000000042 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001018 RMS 0.000000264 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -3.61D-09 DEPred=-3.92D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 5.86D-04 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00878 0.01390 0.02080 0.02280 Eigenvalues --- 0.03008 0.03218 0.04422 0.04677 0.05622 Eigenvalues --- 0.06148 0.09242 0.09544 0.09652 0.11584 Eigenvalues --- 0.15044 0.15850 0.16037 0.16165 0.20395 Eigenvalues --- 0.20981 0.22726 0.27914 0.29622 0.29764 Eigenvalues --- 0.30537 0.31247 0.31365 0.31420 0.31447 Eigenvalues --- 0.31477 0.31494 0.31763 0.35269 0.66237 Eigenvalues --- 0.69213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94659 0.03886 0.00770 0.00523 0.00163 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85568 0.00000 0.00000 0.00000 0.00000 2.85568 R2 2.89766 0.00000 0.00000 0.00000 0.00000 2.89766 R3 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R4 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R5 2.50245 0.00000 0.00000 0.00000 0.00000 2.50245 R6 2.03433 0.00000 0.00000 0.00000 0.00000 2.03433 R7 2.78765 0.00000 0.00000 0.00000 0.00000 2.78765 R8 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R9 2.50245 0.00000 0.00000 0.00000 0.00000 2.50245 R10 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R11 2.85568 0.00000 0.00000 0.00000 0.00000 2.85568 R12 2.03433 0.00000 0.00000 0.00000 0.00000 2.03433 R13 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R14 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 A1 1.95107 0.00000 0.00000 0.00000 0.00000 1.95107 A2 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A3 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A4 1.91381 0.00000 0.00000 0.00000 0.00000 1.91381 A5 1.91714 0.00000 0.00000 0.00000 0.00000 1.91714 A6 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 A7 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A8 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 A9 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A10 2.10500 0.00000 0.00000 0.00000 0.00000 2.10501 A11 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A12 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A13 2.10501 0.00000 0.00000 0.00000 0.00000 2.10501 A14 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A15 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A16 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A17 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A18 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 A19 1.95107 0.00000 0.00000 0.00000 0.00000 1.95107 A20 1.91381 0.00000 0.00000 0.00000 0.00000 1.91381 A21 1.91714 0.00000 0.00000 0.00000 0.00000 1.91714 A22 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A23 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A24 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 D1 -0.51969 0.00000 0.00000 0.00000 0.00000 -0.51969 D2 2.67485 0.00000 0.00000 0.00001 0.00001 2.67486 D3 1.59289 0.00000 0.00000 0.00000 0.00000 1.59289 D4 -1.49575 0.00000 0.00000 0.00000 0.00001 -1.49574 D5 -2.66117 0.00000 0.00000 0.00000 0.00000 -2.66117 D6 0.53338 0.00000 0.00000 0.00000 0.00001 0.53338 D7 0.72923 0.00000 0.00000 -0.00001 0.00000 0.72923 D8 -1.37161 0.00000 0.00000 -0.00001 0.00000 -1.37162 D9 2.87765 0.00000 0.00000 -0.00001 0.00000 2.87765 D10 -1.37162 0.00000 0.00000 -0.00001 0.00000 -1.37162 D11 2.81072 0.00000 0.00000 -0.00001 0.00000 2.81072 D12 0.77680 0.00000 0.00000 -0.00001 0.00000 0.77680 D13 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 D14 0.77680 0.00000 0.00000 -0.00001 0.00000 0.77680 D15 -1.25712 0.00000 0.00000 -0.00001 0.00000 -1.25712 D16 0.02877 0.00000 0.00000 0.00000 0.00000 0.02876 D17 -3.09972 0.00000 0.00000 0.00000 0.00000 -3.09972 D18 3.11620 0.00000 0.00000 0.00000 0.00000 3.11619 D19 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D20 0.24625 0.00000 0.00000 0.00000 0.00000 0.24625 D21 -2.90814 0.00000 0.00000 0.00000 0.00000 -2.90814 D22 -2.90813 0.00000 0.00000 0.00000 0.00000 -2.90814 D23 0.22066 0.00000 0.00001 0.00000 0.00000 0.22066 D24 0.02877 0.00000 0.00000 0.00000 0.00000 0.02876 D25 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D26 -3.09971 0.00000 0.00000 0.00000 -0.00001 -3.09972 D27 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D28 -0.51969 0.00000 0.00000 0.00001 0.00000 -0.51969 D29 1.59289 0.00000 -0.00001 0.00001 0.00000 1.59289 D30 -2.66117 0.00000 0.00000 0.00001 0.00000 -2.66117 D31 2.67486 0.00000 0.00000 0.00001 0.00000 2.67486 D32 -1.49574 0.00000 -0.00001 0.00001 0.00000 -1.49574 D33 0.53338 0.00000 -0.00001 0.00001 0.00000 0.53338 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.179088D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5334 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3242 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0765 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4752 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0762 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3242 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0762 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5112 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0765 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0854 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.788 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.4982 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.5436 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.6534 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.8442 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.3537 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7199 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.4718 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.7376 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6079 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.9112 -DE/DX = 0.0 ! ! A12 A(4,3,7) 118.4768 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.608 -DE/DX = 0.0 ! ! A14 A(3,4,11) 118.4768 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.9111 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.72 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.7375 -DE/DX = 0.0 ! ! A18 A(6,5,12) 118.4719 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7878 -DE/DX = 0.0 ! ! A20 A(1,6,13) 109.6535 -DE/DX = 0.0 ! ! A21 A(1,6,14) 109.8443 -DE/DX = 0.0 ! ! A22 A(5,6,13) 108.4982 -DE/DX = 0.0 ! ! A23 A(5,6,14) 110.5437 -DE/DX = 0.0 ! ! A24 A(13,6,14) 106.3536 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.7763 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2578 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 91.266 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -85.7 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -152.4739 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 30.5601 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 41.7818 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -78.5877 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 164.8772 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) -78.5878 -DE/DX = 0.0 ! ! D11 D(9,1,6,13) 161.0427 -DE/DX = 0.0 ! ! D12 D(9,1,6,14) 44.5076 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) 164.8771 -DE/DX = 0.0 ! ! D14 D(10,1,6,13) 44.5076 -DE/DX = 0.0 ! ! D15 D(10,1,6,14) -72.0274 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.6481 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -177.6008 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 178.545 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) -0.7039 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 14.1092 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -166.6241 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -166.6239 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 12.6428 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 1.6482 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) 178.5447 -DE/DX = 0.0 ! ! D26 D(11,4,5,6) -177.6005 -DE/DX = 0.0 ! ! D27 D(11,4,5,12) -0.7039 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -29.7763 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 91.266 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) -152.474 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 153.2581 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -85.6996 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) 30.5604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129110 -1.078682 -0.223967 2 6 0 -2.618568 -1.053611 -0.188685 3 6 0 -1.971215 -0.026628 0.340326 4 6 0 -2.711530 1.099748 0.939755 5 6 0 -4.002632 0.989037 1.212533 6 6 0 -4.738781 -0.304488 0.950839 7 1 0 -0.895745 0.012231 0.332752 8 1 0 -2.080958 -1.865670 -0.647415 9 1 0 -4.460563 -0.638299 -1.164885 10 1 0 -4.493276 -2.101165 -0.220054 11 1 0 -2.175650 2.006600 1.160329 12 1 0 -4.539696 1.801415 1.671339 13 1 0 -4.697157 -0.914972 1.853448 14 1 0 -5.789887 -0.112638 0.759851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511161 0.000000 3 C 2.466121 1.324240 0.000000 4 C 2.847690 2.432894 1.475162 0.000000 5 C 2.520910 2.837508 2.432894 1.324240 0.000000 6 C 1.533378 2.520913 2.847693 2.466120 1.511160 7 H 3.457553 2.091897 1.076199 2.201867 3.373561 8 H 2.234633 1.076522 2.090395 3.422051 3.911725 9 H 1.090471 2.125652 2.972651 3.241826 2.917197 10 H 1.085404 2.147762 3.313385 3.842606 3.441276 11 H 3.905284 3.373559 2.201866 1.076197 2.091895 12 H 3.472135 3.911725 3.422051 2.090393 1.076522 13 H 2.159892 2.917200 3.241829 2.972650 2.125650 14 H 2.158546 3.441280 3.842610 3.313386 2.147763 6 7 8 9 10 6 C 0.000000 7 H 3.905288 0.000000 8 H 3.472137 2.427338 0.000000 9 H 2.159890 3.920973 2.727038 0.000000 10 H 2.158544 4.208832 2.461173 1.741767 0.000000 11 H 3.457550 2.510089 4.274504 4.197968 4.914324 12 H 2.234632 4.274503 4.986936 3.742009 4.337009 13 H 1.090470 4.197971 3.742011 3.040207 2.397505 14 H 1.085405 4.914329 4.337012 2.397505 2.568200 11 12 13 14 11 H 0.000000 12 H 2.427334 0.000000 13 H 3.920969 2.727034 0.000000 14 H 4.208831 2.461175 1.741767 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.191639 -0.728294 -0.239757 2 6 0 0.119359 -1.417475 0.060114 3 6 0 1.250432 -0.730179 0.103805 4 6 0 1.250359 0.730301 -0.103806 5 6 0 0.119218 1.417485 -0.060115 6 6 0 -1.191712 0.728178 0.239757 7 1 0 2.190695 -1.223500 0.279146 8 1 0 0.119729 -2.486351 0.188186 9 1 0 -1.360756 -0.759906 -1.316570 10 1 0 -2.017436 -1.266036 0.215212 11 1 0 2.190572 1.223715 -0.279143 12 1 0 0.119486 2.486362 -0.188182 13 1 0 -1.360830 0.759775 1.316570 14 1 0 -2.017563 1.265839 -0.215211 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1012258 5.0965488 2.7003875 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22236 -11.22201 -11.22165 -11.22137 -11.21895 Alpha occ. eigenvalues -- -11.21826 -1.12555 -1.00704 -1.00157 -0.84406 Alpha occ. eigenvalues -- -0.79720 -0.68379 -0.66886 -0.60698 -0.57991 Alpha occ. eigenvalues -- -0.57628 -0.53910 -0.51243 -0.47116 -0.44902 Alpha occ. eigenvalues -- -0.41778 -0.29907 Alpha virt. eigenvalues -- 0.13720 0.23888 0.25301 0.28998 0.30045 Alpha virt. eigenvalues -- 0.30464 0.32479 0.32553 0.34767 0.37203 Alpha virt. eigenvalues -- 0.40553 0.43684 0.44210 0.51978 0.59681 Alpha virt. eigenvalues -- 0.67248 0.67957 0.74962 0.75401 0.79654 Alpha virt. eigenvalues -- 0.80874 0.83463 0.83673 0.86487 0.88826 Alpha virt. eigenvalues -- 0.89851 0.91667 0.97204 0.97987 1.03364 Alpha virt. eigenvalues -- 1.09423 1.12865 1.13378 1.13971 1.15542 Alpha virt. eigenvalues -- 1.18940 1.19011 1.21295 1.21951 1.24373 Alpha virt. eigenvalues -- 1.30304 1.30512 1.32774 1.41483 1.50318 Alpha virt. eigenvalues -- 1.60764 1.64524 1.67368 1.77935 1.80459 Alpha virt. eigenvalues -- 1.85893 1.88513 1.98521 2.02385 2.16623 Alpha virt. eigenvalues -- 2.16920 2.22068 2.26418 2.26622 2.33742 Alpha virt. eigenvalues -- 2.36457 2.38184 2.51468 2.52383 2.56726 Alpha virt. eigenvalues -- 2.56771 2.66943 2.73711 2.75225 2.87033 Alpha virt. eigenvalues -- 2.88899 2.91191 2.95481 3.03869 3.07872 Alpha virt. eigenvalues -- 3.12135 3.33122 3.57481 4.53594 4.59589 Alpha virt. eigenvalues -- 4.60607 4.80570 4.81828 5.03965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067045 0.344626 -0.059508 -0.006361 -0.043195 0.348318 2 C 0.344626 5.014425 0.675413 -0.054343 -0.025737 -0.043195 3 C -0.059508 0.675413 4.901331 0.406225 -0.054343 -0.006361 4 C -0.006361 -0.054343 0.406225 4.901330 0.675413 -0.059508 5 C -0.043195 -0.025737 -0.054343 0.675413 5.014425 0.344625 6 C 0.348318 -0.043195 -0.006361 -0.059508 0.344625 5.067045 7 H 0.003357 -0.034763 0.388816 -0.035093 0.003022 0.000012 8 H -0.036338 0.392573 -0.032528 0.003091 -0.000123 0.002872 9 H 0.391017 -0.045095 -0.005083 0.003204 0.001082 -0.039258 10 H 0.404570 -0.039889 0.003413 -0.000356 0.004956 -0.040441 11 H 0.000012 0.003022 -0.035093 0.388817 -0.034763 0.003357 12 H 0.002872 -0.000123 0.003091 -0.032528 0.392573 -0.036338 13 H -0.039258 0.001082 0.003204 -0.005083 -0.045095 0.391017 14 H -0.040441 0.004956 -0.000356 0.003413 -0.039889 0.404570 7 8 9 10 11 12 1 C 0.003357 -0.036338 0.391017 0.404570 0.000012 0.002872 2 C -0.034763 0.392573 -0.045095 -0.039889 0.003022 -0.000123 3 C 0.388816 -0.032528 -0.005083 0.003413 -0.035093 0.003091 4 C -0.035093 0.003091 0.003204 -0.000356 0.388817 -0.032528 5 C 0.003022 -0.000123 0.001082 0.004956 -0.034763 0.392573 6 C 0.000012 0.002872 -0.039258 -0.040441 0.003357 -0.036338 7 H 0.490359 -0.003187 -0.000137 -0.000077 -0.001268 -0.000101 8 H -0.003187 0.490336 0.001274 -0.002934 -0.000101 0.000007 9 H -0.000137 0.001274 0.547787 -0.029869 0.000004 -0.000079 10 H -0.000077 -0.002934 -0.029869 0.537509 0.000004 -0.000059 11 H -0.001268 -0.000101 0.000004 0.000004 0.490359 -0.003188 12 H -0.000101 0.000007 -0.000079 -0.000059 -0.003188 0.490336 13 H 0.000004 -0.000079 0.005024 -0.004383 -0.000137 0.001274 14 H 0.000004 -0.000059 -0.004383 -0.001577 -0.000077 -0.002934 13 14 1 C -0.039258 -0.040441 2 C 0.001082 0.004956 3 C 0.003204 -0.000356 4 C -0.005083 0.003413 5 C -0.045095 -0.039889 6 C 0.391017 0.404570 7 H 0.000004 0.000004 8 H -0.000079 -0.000059 9 H 0.005024 -0.004383 10 H -0.004383 -0.001577 11 H -0.000137 -0.000077 12 H 0.001274 -0.002934 13 H 0.547787 -0.029869 14 H -0.029869 0.537509 Mulliken charges: 1 1 C -0.336715 2 C -0.192953 3 C -0.188221 4 C -0.188222 5 C -0.192952 6 C -0.336715 7 H 0.189052 8 H 0.185195 9 H 0.174510 10 H 0.169132 11 H 0.189052 12 H 0.185195 13 H 0.174511 14 H 0.169131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006927 2 C -0.007758 3 C 0.000831 4 C 0.000830 5 C -0.007758 6 C 0.006927 Electronic spatial extent (au): = 504.6532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3448 Y= 0.0000 Z= 0.0000 Tot= 0.3448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4984 YY= -34.8281 ZZ= -39.3814 XY= 0.0000 XZ= 0.0000 YZ= -0.5392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7376 YY= 1.4078 ZZ= -3.1454 XY= 0.0000 XZ= 0.0000 YZ= -0.5392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8657 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3587 XXY= 0.0003 XXZ= 0.0001 XZZ= -2.9458 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.7622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.6425 YYYY= -291.0683 ZZZZ= -62.0506 XXXY= 0.0002 XXXZ= 0.0006 YYYX= -0.0005 YYYZ= -5.0435 ZZZX= -0.0001 ZZZY= 1.8120 XXYY= -101.5367 XXZZ= -65.3201 YYZZ= -67.7096 XXYZ= -3.6679 YYXZ= -0.0001 ZZXY= 0.0002 N-N= 2.198405635503D+02 E-N=-9.792219074456D+02 KE= 2.316857559102D+02 1\1\GINC-CX1-15-34-2\FOpt\RHF\6-31G(d)\C6H8\SCAN-USER-1\05-Feb-2014\0\ \# opt=tight hf/6-31g(d) geom=connectivity int=ultrafine scf=conver=9\ \Title Card Required\\0,1\C,-4.1291096983,-1.07868218,-0.223966769\C,- 2.6185684673,-1.0536106163,-0.1886846327\C,-1.9712153189,-0.0266280248 ,0.3403258979\C,-2.7115295142,1.0997477141,0.9397554685\C,-4.002632394 8,0.9890369083,1.2125325641\C,-4.7387813978,-0.3044875,0.9508394369\H, -0.8957449674,0.0122306594,0.3327519178\H,-2.0809578028,-1.8656704403, -0.6474149083\H,-4.4605629673,-0.6382985534,-1.1648852734\H,-4.4932759 559,-2.1011645383,-0.2200540703\H,-2.1756496233,2.0065999113,1.1603288 157\H,-4.5396962816,1.8014151249,1.6713387098\H,-4.6971574807,-0.91497 18175,1.8534479707\H,-5.7898865897,-0.1126378073,0.7598512122\\Version =ES64L-G09RevD.01\State=1-A\HF=-231.8318977\RMSD=4.959e-10\RMSF=3.558e -07\Dipole=-0.1162258,-0.0682148,-0.0153605\Quadrupole=1.1800496,0.518 4245,-1.6984742,0.2777108,-0.3871625,1.3331631\PG=C01 [X(C6H8)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 5 minutes 2.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 15:35:46 2014.