Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87465/Gau-3067.inp" -scrdir="/home/scan-user-1/run/87465/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3068. 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.6460322.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 -1.489 -0.65 0. C 0.0261 -0.65 0. C 0.57803 0.76108 0. C 0.02837 1.56562 1.16066 C -1.48675 1.56628 1.16017 C -2.03955 0.15566 1.15888 H 1.69663 0.72709 0.06271 H 0.39865 -1.19563 0.90656 H 0.4014 -1.19986 -0.90191 H -1.8646 -1.70422 0.0635 H 0.40091 1.13077 2.12527 H -1.86207 2.1157 2.06229 H -1.77355 -0.35007 2.12419 H 0.30942 1.26671 -0.96455 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(1,10) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.1218 estimate D2E/DX2 ! ! R6 R(2,9) 1.121 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,7) 1.1209 estimate D2E/DX2 ! ! R9 R(3,14) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1218 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.121 estimate D2E/DX2 ! ! R14 R(6,13) 1.1218 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.4839 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(2,3,14) 109.4252 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A15 A(7,3,14) 107.5042 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.4111 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.4233 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A21 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 109.4108 estimate D2E/DX2 ! ! A24 A(5,6,13) 109.42 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(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -176.5529 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -55.5104 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 62.0781 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(10,1,6,5) 176.4437 estimate D2E/DX2 ! ! D10 D(10,1,6,13) 55.3981 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 173.1966 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 55.6092 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(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -173.1864 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -65.785 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 55.5927 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 65.8876 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -55.4866 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 -1.489002 -0.649999 0.000000 2 6 0 0.026104 -0.649999 0.000000 3 6 0 0.578035 0.761079 0.000000 4 6 0 0.028372 1.565616 1.160661 5 6 0 -1.486753 1.566277 1.160172 6 6 0 -2.039553 0.155656 1.158876 7 1 0 1.696634 0.727088 0.062714 8 1 0 0.398653 -1.195633 0.906562 9 1 0 0.401398 -1.199858 -0.901910 10 1 0 -1.864599 -1.704219 0.063502 11 1 0 0.400907 1.130771 2.125272 12 1 0 -1.862073 2.115705 2.062286 13 1 0 -1.773549 -0.350066 2.124191 14 1 0 0.309417 1.266712 -0.964546 --------------------------------------------------------------------- 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 2.165502 1.120996 2.165621 3.470042 3.933039 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 2.799722 2.164347 1.121681 2.164448 2.798284 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 3.470230 2.514211 1.808479 0.000000 10 H 2.165546 4.312034 2.468141 2.514188 0.000000 11 H 2.800110 2.469011 2.626293 3.820427 4.173797 12 H 2.165512 4.311721 4.172714 4.990262 4.311260 13 H 1.121760 4.177573 2.629841 3.822280 2.467480 14 H 3.355745 1.808543 3.093889 2.469079 3.822258 11 12 13 14 11 H 0.000000 12 H 2.468834 0.000000 13 H 2.630806 2.468136 0.000000 14 H 3.094160 3.820716 4.061159 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 -0.400847 1.371647 -0.329255 2 6 0 -1.330488 0.301235 0.205096 3 6 0 -0.884155 -1.081734 -0.223803 4 6 0 0.551105 -1.346570 0.184160 5 6 0 1.480851 -0.276573 -0.350893 6 6 0 1.034580 1.106785 0.076428 7 1 0 -1.554272 -1.852795 0.237456 8 1 0 -1.354581 0.354076 1.325360 9 1 0 -2.372077 0.490643 -0.163482 10 1 0 -0.721267 2.374142 0.056516 11 1 0 0.621182 -1.376036 1.303342 12 1 0 2.522331 -0.465674 0.018034 13 1 0 1.130989 1.202408 1.189940 14 1 0 -0.978579 -1.175505 -1.337563 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0229764 4.7742559 2.7404092 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 215.1787995567 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= 4.85D-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) = -231.507550983 A.U. after 21 cycles NFock= 21 Conv=0.81D-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 -- -11.28330 -11.27914 -11.26838 -11.25082 -11.23263 Alpha occ. eigenvalues -- -11.23175 -1.11988 -1.00002 -0.98337 -0.81197 Alpha occ. eigenvalues -- -0.78890 -0.70179 -0.64155 -0.59311 -0.57194 Alpha occ. eigenvalues -- -0.55278 -0.53114 -0.49297 -0.47417 -0.46344 Alpha occ. eigenvalues -- -0.33153 -0.24954 Alpha virt. eigenvalues -- 0.03219 0.04468 0.23323 0.26258 0.28241 Alpha virt. eigenvalues -- 0.29160 0.30800 0.32252 0.32929 0.33071 Alpha virt. eigenvalues -- 0.39811 0.40975 0.43493 0.45585 0.48889 Alpha virt. eigenvalues -- 0.49226 0.70664 0.74648 0.76445 0.77478 Alpha virt. eigenvalues -- 0.78175 0.79806 0.80756 0.83597 0.83765 Alpha virt. eigenvalues -- 0.86008 0.88216 0.93118 0.98409 1.00380 Alpha virt. eigenvalues -- 1.02591 1.03602 1.07453 1.09988 1.11156 Alpha virt. eigenvalues -- 1.12378 1.12944 1.15347 1.15808 1.20514 Alpha virt. eigenvalues -- 1.21684 1.22766 1.28977 1.35824 1.48515 Alpha virt. eigenvalues -- 1.59270 1.65077 1.65431 1.77081 1.85123 Alpha virt. eigenvalues -- 1.86140 1.92884 1.98098 2.03897 2.04735 Alpha virt. eigenvalues -- 2.20334 2.22189 2.22509 2.26315 2.27580 Alpha virt. eigenvalues -- 2.28453 2.32054 2.41436 2.42329 2.47572 Alpha virt. eigenvalues -- 2.50649 2.63637 2.64597 2.67251 2.68463 Alpha virt. eigenvalues -- 2.68922 2.70808 2.94644 2.95758 3.00449 Alpha virt. eigenvalues -- 3.04876 3.05650 3.13847 4.47404 4.58843 Alpha virt. eigenvalues -- 4.62463 4.86495 4.89768 4.94930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.326500 0.331822 -0.056447 -0.021221 -0.085770 0.498201 2 C 0.331822 5.108748 0.316651 -0.055854 -0.003767 -0.074875 3 C -0.056447 0.316651 5.180634 0.319575 -0.069347 -0.017918 4 C -0.021221 -0.055854 0.319575 5.234326 0.482935 -0.033197 5 C -0.085770 -0.003767 -0.069347 0.482935 5.268065 0.304742 6 C 0.498201 -0.074875 -0.017918 -0.033197 0.304742 5.251287 7 H 0.004224 -0.037935 0.392792 -0.042840 0.004762 -0.000385 8 H -0.059226 0.408677 -0.044719 0.000748 0.003139 -0.022030 9 H -0.040674 0.383661 -0.034981 0.005696 -0.000688 0.007691 10 H 0.386898 -0.062230 0.005162 -0.000317 0.004096 -0.049441 11 H 0.001186 0.005868 -0.056944 0.375569 -0.043925 0.004177 12 H 0.004129 -0.000283 0.004400 -0.052681 0.385892 -0.060138 13 H -0.039560 0.008459 0.001089 -0.002509 -0.041724 0.364730 14 H -0.001018 -0.036261 0.397743 -0.037870 -0.005576 -0.000626 7 8 9 10 11 12 1 C 0.004224 -0.059226 -0.040674 0.386898 0.001186 0.004129 2 C -0.037935 0.408677 0.383661 -0.062230 0.005868 -0.000283 3 C 0.392792 -0.044719 -0.034981 0.005162 -0.056944 0.004400 4 C -0.042840 0.000748 0.005696 -0.000317 0.375569 -0.052681 5 C 0.004762 0.003139 -0.000688 0.004096 -0.043925 0.385892 6 C -0.000385 -0.022030 0.007691 -0.049441 0.004177 -0.060138 7 H 0.550229 -0.000842 -0.003872 -0.000131 -0.004218 -0.000099 8 H -0.000842 0.589707 -0.035023 -0.004308 0.001115 0.000000 9 H -0.003872 -0.035023 0.554690 -0.001472 -0.000330 0.000017 10 H -0.000131 -0.004308 -0.001472 0.587691 0.000058 -0.000156 11 H -0.004218 0.001115 -0.000330 0.000058 0.508147 -0.003527 12 H -0.000099 0.000000 0.000017 -0.000156 -0.003527 0.562696 13 H 0.000039 0.001202 -0.000479 -0.001927 -0.001578 -0.002242 14 H -0.023567 0.004487 -0.004528 -0.000054 0.003337 -0.000010 13 14 1 C -0.039560 -0.001018 2 C 0.008459 -0.036261 3 C 0.001089 0.397743 4 C -0.002509 -0.037870 5 C -0.041724 -0.005576 6 C 0.364730 -0.000626 7 H 0.000039 -0.023567 8 H 0.001202 0.004487 9 H -0.000479 -0.004528 10 H -0.001927 -0.000054 11 H -0.001578 0.003337 12 H -0.002242 -0.000010 13 H 0.471582 -0.000003 14 H -0.000003 0.518430 Mulliken charges: 1 1 C -0.249047 2 C -0.292684 3 C -0.337691 4 C -0.172362 5 C -0.202835 6 C -0.172218 7 H 0.161842 8 H 0.157073 9 H 0.170290 10 H 0.136131 11 H 0.211065 12 H 0.162001 13 H 0.242921 14 H 0.185514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.112916 2 C 0.034680 3 C 0.009665 4 C 0.038703 5 C -0.040835 6 C 0.070703 Electronic spatial extent (au): = 508.4071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5254 Y= -0.6539 Z= 2.3368 Tot= 2.4828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -41.5565 ZZ= -37.5736 XY= 0.4026 XZ= 1.5912 YZ= 1.3817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7887 YY= -2.3858 ZZ= 1.5971 XY= 0.4026 XZ= 1.5912 YZ= 1.3817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3733 YYY= -0.3215 ZZZ= 7.4152 XYY= -4.5498 XXY= -1.1026 XXZ= 2.6840 XZZ= -0.6300 YZZ= -2.2885 YYZ= 4.9184 XYZ= 0.1214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.8334 YYYY= -329.6128 ZZZZ= -78.2834 XXXY= -3.3558 XXXZ= 5.8128 YYYX= 1.8387 YYYZ= 5.7087 ZZZX= 5.4527 ZZZY= 4.4198 XXYY= -112.9679 XXZZ= -70.5637 YYZZ= -68.0727 XXYZ= -0.3635 YYXZ= 1.0480 ZZXY= 2.4241 N-N= 2.151787995567D+02 E-N=-9.682861765325D+02 KE= 2.306217090658D+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 -0.061421909 -0.012660874 0.128751908 2 6 0.017089146 -0.001918687 -0.046349789 3 6 0.028149733 0.022467871 -0.017986227 4 6 -0.114687463 -0.069635158 -0.015055499 5 6 0.093437246 0.001127137 0.106757930 6 6 0.095326060 -0.023849716 -0.136415025 7 1 -0.020360785 0.001436190 -0.003206873 8 1 -0.010754016 0.004701996 -0.017474921 9 1 -0.000760782 0.010101174 0.019786789 10 1 0.009304475 0.019238754 -0.000188922 11 1 0.008428056 0.059384041 -0.005453955 12 1 0.006711224 -0.007464910 -0.021445399 13 1 -0.058077797 0.008347031 -0.012048306 14 1 0.007616815 -0.011274850 0.020328289 ------------------------------------------------------------------- Cartesian Forces: Max 0.136415025 RMS 0.049133616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101841473 RMS 0.022943911 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 --- 0.00798 0.00862 0.01018 0.02193 0.02588 Eigenvalues --- 0.03400 0.04129 0.04590 0.04839 0.05615 Eigenvalues --- 0.06261 0.07554 0.08616 0.08749 0.09168 Eigenvalues --- 0.09192 0.11841 0.11947 0.12531 0.16646 Eigenvalues --- 0.16861 0.22902 0.29538 0.29558 0.29717 Eigenvalues --- 0.30833 0.30841 0.30842 0.31385 0.31386 Eigenvalues --- 0.31386 0.31394 0.31463 0.31467 0.31470 Eigenvalues --- 0.31476 RFO step: Lambda=-1.32257145D-01 EMin= 7.97762416D-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)= 0.06150389 RMS(Int)= 0.00505335 Iteration 2 RMS(Cart)= 0.00488264 RMS(Int)= 0.00140507 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00140503 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01119 0.00000 0.02212 0.02194 2.88508 R2 2.86291 -0.10184 0.00000 -0.16074 -0.16123 2.70167 R3 2.11825 -0.02122 0.00000 -0.03297 -0.03297 2.08528 R4 2.86327 0.01013 0.00000 0.01496 0.01441 2.87769 R5 2.11983 -0.01998 0.00000 -0.03110 -0.03110 2.08874 R6 2.11838 -0.02113 0.00000 -0.03283 -0.03283 2.08555 R7 2.86376 0.00947 0.00000 0.01527 0.01582 2.87958 R8 2.11814 -0.02054 0.00000 -0.03191 -0.03191 2.08623 R9 2.11967 -0.02439 0.00000 -0.03795 -0.03795 2.08172 R10 2.86317 -0.09648 0.00000 -0.15650 -0.15633 2.70685 R11 2.11982 -0.02491 0.00000 -0.03877 -0.03877 2.08105 R12 2.86307 -0.01038 0.00000 -0.01536 -0.01488 2.84819 R13 2.11830 -0.02316 0.00000 -0.03599 -0.03599 2.08232 R14 2.11982 -0.02790 0.00000 -0.04343 -0.04343 2.07639 A1 1.94271 0.01180 0.00000 0.04337 0.04032 1.98303 A2 1.91248 0.01525 0.00000 0.04776 0.04656 1.95904 A3 1.91244 -0.00245 0.00000 0.00755 0.00551 1.91795 A4 1.94364 -0.01666 0.00000 -0.02340 -0.02519 1.91846 A5 1.90933 -0.00142 0.00000 -0.00918 -0.00841 1.90092 A6 1.91217 0.01158 0.00000 0.02301 0.02343 1.93560 A7 1.90923 0.00721 0.00000 0.00957 0.00965 1.91888 A8 1.91225 0.00417 0.00000 0.00924 0.01003 1.92228 A9 1.87595 -0.00444 0.00000 -0.00876 -0.00900 1.86695 A10 1.94153 -0.00585 0.00000 -0.00363 -0.00355 1.93798 A11 1.91271 0.00645 0.00000 0.02150 0.02209 1.93480 A12 1.90983 -0.00296 0.00000 -0.01875 -0.01942 1.89041 A13 1.91264 0.00297 0.00000 0.00371 0.00330 1.91593 A14 1.90967 0.00151 0.00000 0.00164 0.00172 1.91138 A15 1.87630 -0.00200 0.00000 -0.00457 -0.00442 1.87188 A16 1.94195 -0.00249 0.00000 0.00730 0.00573 1.94768 A17 1.90958 0.02072 0.00000 0.07920 0.07818 1.98776 A18 1.90980 0.00768 0.00000 0.03124 0.02737 1.93717 A19 1.94385 0.02366 0.00000 0.05677 0.05264 1.99649 A20 1.91216 0.00719 0.00000 0.04960 0.04555 1.95771 A21 1.91227 0.01080 0.00000 0.04727 0.04181 1.95408 A22 1.94248 0.02040 0.00000 0.05711 0.05541 1.99790 A23 1.90958 0.00860 0.00000 0.03251 0.03009 1.93967 A24 1.90974 -0.00260 0.00000 0.01219 0.00988 1.91962 D1 -0.96330 0.01224 0.00000 0.06113 0.06196 -0.90133 D2 1.14929 0.00955 0.00000 0.05186 0.05267 1.20197 D3 -3.08159 0.01009 0.00000 0.04930 0.05040 -3.03119 D4 -3.08143 -0.00267 0.00000 -0.00889 -0.00948 -3.09091 D5 -0.96884 -0.00536 0.00000 -0.01816 -0.01877 -0.98761 D6 1.08347 -0.00482 0.00000 -0.02072 -0.02105 1.06242 D7 0.96137 -0.02940 0.00000 -0.12209 -0.12116 0.84021 D8 -1.15128 -0.04506 0.00000 -0.19593 -0.19625 -1.34753 D9 3.07952 -0.00416 0.00000 -0.02860 -0.02801 3.05152 D10 0.96688 -0.01982 0.00000 -0.10245 -0.10310 0.86378 D11 0.96442 -0.00815 0.00000 -0.02067 -0.02041 0.94401 D12 3.08217 -0.00392 0.00000 -0.00394 -0.00352 3.07865 D13 -1.14768 -0.00430 0.00000 -0.00790 -0.00765 -1.15533 D14 -1.14823 -0.00042 0.00000 -0.00043 -0.00017 -1.14840 D15 0.96952 0.00382 0.00000 0.01630 0.01671 0.98623 D16 3.02285 0.00343 0.00000 0.01233 0.01258 3.03544 D17 3.08266 -0.00169 0.00000 -0.00081 -0.00090 3.08177 D18 -1.08277 0.00255 0.00000 0.01592 0.01599 -1.06678 D19 0.97056 0.00216 0.00000 0.01196 0.01186 0.98242 D20 -0.96406 -0.00240 0.00000 -0.00061 -0.00016 -0.96422 D21 1.14832 0.01941 0.00000 0.09598 0.09764 1.24595 D22 -3.08185 -0.00867 0.00000 -0.02773 -0.02791 -3.10977 D23 -0.96948 0.01314 0.00000 0.06885 0.06988 -0.89960 D24 1.14814 -0.00887 0.00000 -0.02533 -0.02549 1.12264 D25 -3.02267 0.01294 0.00000 0.07126 0.07230 -2.95037 D26 0.96409 -0.01900 0.00000 -0.07174 -0.07115 0.89293 D27 3.08253 0.01492 0.00000 0.05838 0.06037 -3.14029 D28 -1.14816 -0.04847 0.00000 -0.19645 -0.19639 -1.34455 D29 0.97028 -0.01454 0.00000 -0.06633 -0.06487 0.90541 D30 -0.96260 0.02018 0.00000 0.11065 0.11229 -0.85030 D31 1.14995 0.04241 0.00000 0.19640 0.19796 1.34792 D32 -3.08097 -0.01165 0.00000 -0.02083 -0.02111 -3.10208 D33 -0.96842 0.01058 0.00000 0.06492 0.06456 -0.90386 Item Value Threshold Converged? Maximum Force 0.101841 0.000015 NO RMS Force 0.022944 0.000010 NO Maximum Displacement 0.303320 0.000060 NO RMS Displacement 0.061569 0.000040 NO Predicted change in Energy=-7.932649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477485 -0.657088 0.044861 2 6 0 0.048399 -0.667181 -0.004496 3 6 0 0.577041 0.760918 -0.001608 4 6 0 0.022207 1.547213 1.179869 5 6 0 -1.409808 1.523419 1.203120 6 6 0 -2.011134 0.145146 1.101072 7 1 0 1.680583 0.771461 0.027881 8 1 0 0.431797 -1.212913 0.876921 9 1 0 0.409891 -1.204353 -0.898228 10 1 0 -1.900532 -1.674972 0.096066 11 1 0 0.437682 1.242340 2.153096 12 1 0 -1.821330 2.090628 2.053495 13 1 0 -1.934060 -0.370768 2.068133 14 1 0 0.270735 1.245280 -0.942402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526716 0.000000 3 C 2.496794 1.522806 0.000000 4 C 2.897631 2.511364 1.523808 0.000000 5 C 2.469970 2.895415 2.445474 1.432401 0.000000 6 C 1.429665 2.474638 2.879884 2.471129 1.507197 7 H 3.466185 2.175951 1.103986 2.163118 3.390743 8 H 2.155604 1.105312 2.165392 2.806749 3.314427 9 H 2.179703 1.103624 2.166601 3.469857 3.894574 10 H 1.103485 2.196380 3.475841 3.905641 3.419953 11 H 3.423499 2.907407 2.212225 1.101244 2.096349 12 H 3.420932 3.916213 3.426917 2.111196 1.101914 13 H 2.093817 2.883365 3.445311 2.880043 2.147331 14 H 2.765857 2.141637 1.101600 2.158000 2.739498 6 7 8 9 10 6 C 0.000000 7 H 3.895226 0.000000 8 H 2.804012 2.493607 0.000000 9 H 3.417559 2.525110 1.775305 0.000000 10 H 2.082090 4.337519 2.502597 2.558936 0.000000 11 H 2.882237 2.506605 2.767115 3.911222 4.267238 12 H 2.174404 4.255197 4.168248 4.954585 4.244707 13 H 1.098779 4.304992 2.779473 3.871468 2.364555 14 H 3.254690 1.775845 3.062449 2.453981 3.784269 11 12 13 14 11 H 0.000000 12 H 2.415087 0.000000 13 H 2.869581 2.464019 0.000000 14 H 3.099999 3.750566 4.066455 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 -0.489637 1.333206 -0.291379 2 6 0 -1.362096 0.187786 0.216254 3 6 0 -0.781552 -1.145818 -0.234754 4 6 0 0.678290 -1.275983 0.182269 5 6 0 1.463618 -0.178581 -0.298088 6 6 0 0.896542 1.180357 0.023401 7 1 0 -1.364341 -1.987823 0.177761 8 1 0 -1.400128 0.228414 1.320164 9 1 0 -2.399352 0.292576 -0.145832 10 1 0 -0.847519 2.317108 0.057241 11 1 0 0.821813 -1.419861 1.264599 12 1 0 2.521808 -0.263893 -0.002841 13 1 0 1.093939 1.430487 1.074964 14 1 0 -0.857214 -1.202813 -1.332274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0933726 4.9186723 2.7763400 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 217.6719225684 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= 0.999122 -0.000031 -0.002255 -0.041846 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) = -231.589623105 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 -0.038842760 -0.016622944 0.099145813 2 6 0.006059952 0.009086123 -0.046176547 3 6 0.020750305 0.010430033 -0.003112884 4 6 -0.082668705 -0.058638038 -0.021214923 5 6 0.064274419 0.000764722 0.085864160 6 6 0.072787470 -0.008633399 -0.104824190 7 1 -0.010775116 -0.001444178 -0.001951912 8 1 -0.010298195 0.001334261 -0.008486683 9 1 0.001054978 0.006214739 0.010124964 10 1 0.011005410 0.007882241 -0.000729633 11 1 0.013264614 0.052361609 -0.004556609 12 1 0.002973614 -0.007571826 -0.008863024 13 1 -0.054493475 0.008347618 -0.006097387 14 1 0.004907490 -0.003510961 0.010878854 ------------------------------------------------------------------- Cartesian Forces: Max 0.104824190 RMS 0.037779282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063622394 RMS 0.016372103 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=-7.93D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-01 DXNew= 5.0454D-01 1.6173D+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 0.558 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.88446. Iteration 1 RMS(Cart)= 0.08331444 RMS(Int)= 0.03456326 Iteration 2 RMS(Cart)= 0.03266696 RMS(Int)= 0.00739872 Iteration 3 RMS(Cart)= 0.00146696 RMS(Int)= 0.00726467 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00726467 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00726467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88508 0.00387 0.04134 0.00000 0.03961 2.92469 R2 2.70167 -0.06362 -0.30384 0.00000 -0.30569 2.39598 R3 2.08528 -0.01152 -0.06213 0.00000 -0.06213 2.02316 R4 2.87769 0.00455 0.02716 0.00000 0.02327 2.90096 R5 2.08874 -0.01100 -0.05860 0.00000 -0.05860 2.03013 R6 2.08555 -0.01088 -0.06186 0.00000 -0.06186 2.02368 R7 2.87958 0.00626 0.02982 0.00000 0.03269 2.91227 R8 2.08623 -0.01084 -0.06013 0.00000 -0.06013 2.02610 R9 2.08172 -0.01220 -0.07151 0.00000 -0.07151 2.01021 R10 2.70685 -0.06017 -0.29459 0.00000 -0.29283 2.41402 R11 2.08105 -0.01352 -0.07306 0.00000 -0.07306 2.00799 R12 2.84819 -0.00359 -0.02804 0.00000 -0.02515 2.82304 R13 2.08232 -0.01185 -0.06782 0.00000 -0.06782 2.01450 R14 2.07639 -0.01311 -0.08184 0.00000 -0.08184 1.99455 A1 1.98303 0.01223 0.07598 0.00000 0.06062 2.04365 A2 1.95904 0.00756 0.08774 0.00000 0.08168 2.04072 A3 1.91795 0.00041 0.01038 0.00000 0.00006 1.91801 A4 1.91846 -0.01116 -0.04746 0.00000 -0.05746 1.86100 A5 1.90092 -0.00339 -0.01585 0.00000 -0.01169 1.88923 A6 1.93560 0.00842 0.04415 0.00000 0.04677 1.98238 A7 1.91888 0.00595 0.01819 0.00000 0.01921 1.93809 A8 1.92228 0.00276 0.01890 0.00000 0.02288 1.94516 A9 1.86695 -0.00227 -0.01696 0.00000 -0.01845 1.84850 A10 1.93798 -0.00102 -0.00669 0.00000 -0.00480 1.93318 A11 1.93480 0.00511 0.04163 0.00000 0.04443 1.97923 A12 1.89041 -0.00426 -0.03660 0.00000 -0.04071 1.84969 A13 1.91593 0.00178 0.00621 0.00000 0.00348 1.91941 A14 1.91138 -0.00093 0.00323 0.00000 0.00308 1.91446 A15 1.87188 -0.00082 -0.00833 0.00000 -0.00719 1.86469 A16 1.94768 -0.00376 0.01079 0.00000 0.00240 1.95008 A17 1.98776 0.01531 0.14733 0.00000 0.14123 2.12899 A18 1.93717 0.00788 0.05158 0.00000 0.02979 1.96696 A19 1.99649 0.01824 0.09920 0.00000 0.07847 2.07496 A20 1.95771 0.00806 0.08584 0.00000 0.06490 2.02262 A21 1.95408 0.00209 0.07880 0.00000 0.05104 2.00512 A22 1.99790 0.01029 0.10442 0.00000 0.09723 2.09513 A23 1.93967 0.01006 0.05670 0.00000 0.04364 1.98331 A24 1.91962 -0.00236 0.01862 0.00000 0.00628 1.92590 D1 -0.90133 0.01262 0.11677 0.00000 0.11922 -0.78211 D2 1.20197 0.01099 0.09926 0.00000 0.10230 1.30427 D3 -3.03119 0.01108 0.09497 0.00000 0.09978 -2.93141 D4 -3.09091 -0.00414 -0.01787 0.00000 -0.02141 -3.11232 D5 -0.98761 -0.00578 -0.03538 0.00000 -0.03833 -1.02594 D6 1.06242 -0.00568 -0.03967 0.00000 -0.04085 1.02157 D7 0.84021 -0.02644 -0.22832 0.00000 -0.22322 0.61699 D8 -1.34753 -0.03980 -0.36983 0.00000 -0.36986 -1.71739 D9 3.05152 -0.00647 -0.05278 0.00000 -0.05119 3.00032 D10 0.86378 -0.01983 -0.19429 0.00000 -0.19784 0.66594 D11 0.94401 -0.00739 -0.03846 0.00000 -0.03718 0.90683 D12 3.07865 -0.00227 -0.00664 0.00000 -0.00405 3.07460 D13 -1.15533 -0.00290 -0.01442 0.00000 -0.01316 -1.16849 D14 -1.14840 0.00007 -0.00032 0.00000 0.00081 -1.14759 D15 0.98623 0.00519 0.03150 0.00000 0.03394 1.02017 D16 3.03544 0.00455 0.02371 0.00000 0.02483 3.06027 D17 3.08177 -0.00241 -0.00169 0.00000 -0.00260 3.07917 D18 -1.06678 0.00271 0.03013 0.00000 0.03053 -1.03625 D19 0.98242 0.00207 0.02235 0.00000 0.02143 1.00385 D20 -0.96422 0.00102 -0.00029 0.00000 0.00189 -0.96233 D21 1.24595 0.02121 0.18399 0.00000 0.19355 1.43950 D22 -3.10977 -0.00600 -0.05260 0.00000 -0.05409 3.11933 D23 -0.89960 0.01419 0.13168 0.00000 0.13757 -0.76203 D24 1.12264 -0.00550 -0.04804 0.00000 -0.04922 1.07342 D25 -2.95037 0.01469 0.13625 0.00000 0.14244 -2.80793 D26 0.89293 -0.01531 -0.13409 0.00000 -0.12951 0.76343 D27 -3.14029 0.01122 0.11376 0.00000 0.12188 -3.01841 D28 -1.34455 -0.03917 -0.37009 0.00000 -0.36513 -1.70968 D29 0.90541 -0.01264 -0.12224 0.00000 -0.11374 0.79166 D30 -0.85030 0.02169 0.21161 0.00000 0.21811 -0.63219 D31 1.34792 0.04131 0.37305 0.00000 0.37793 1.72585 D32 -3.10208 -0.00775 -0.03978 0.00000 -0.03760 -3.13968 D33 -0.90386 0.01186 0.12166 0.00000 0.12222 -0.78164 Item Value Threshold Converged? Maximum Force 0.063622 0.000015 NO RMS Force 0.016372 0.000010 NO Maximum Displacement 0.459877 0.000060 NO RMS Displacement 0.110843 0.000040 NO Predicted change in Energy=-9.631164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454078 -0.660759 0.132908 2 6 0 0.086174 -0.701188 -0.013023 3 6 0 0.567318 0.756497 0.002791 4 6 0 0.005071 1.504143 1.227499 5 6 0 -1.269249 1.432814 1.281196 6 6 0 -1.930685 0.121095 1.009903 7 1 0 1.634725 0.852951 -0.026927 8 1 0 0.488558 -1.249292 0.818716 9 1 0 0.419934 -1.214224 -0.891771 10 1 0 -1.962474 -1.602255 0.169283 11 1 0 0.460200 1.437447 2.185355 12 1 0 -1.737130 2.023701 2.035088 13 1 0 -2.177416 -0.359922 1.916418 14 1 0 0.193038 1.198124 -0.889655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547678 0.000000 3 C 2.472163 1.535120 0.000000 4 C 2.830909 2.531592 1.541106 0.000000 5 C 2.394948 2.840095 2.337671 1.277444 0.000000 6 C 1.267900 2.406293 2.767315 2.389001 1.493889 7 H 3.443482 2.193981 1.072168 2.157175 3.237359 8 H 2.142554 1.074300 2.166824 2.825291 3.239979 9 H 2.206403 1.070888 2.169264 3.471734 3.818631 10 H 1.070609 2.245466 3.462843 3.826325 3.305836 11 H 3.504208 3.089745 2.288833 1.062582 1.951543 12 H 3.302232 3.865775 3.323631 1.989323 1.066027 13 H 1.947981 2.993835 3.527312 2.951711 2.107647 14 H 2.685903 2.094586 1.063757 2.147398 2.627919 6 7 8 9 10 6 C 0.000000 7 H 3.784545 0.000000 8 H 2.786978 2.539338 0.000000 9 H 3.305276 2.548899 1.712222 0.000000 10 H 1.917703 4.359630 2.560059 2.636716 0.000000 11 H 2.971667 2.572029 3.014477 4.062227 4.378777 12 H 2.169880 4.122132 4.140740 4.868634 4.084062 13 H 1.055473 4.447479 3.017175 3.919437 2.154547 14 H 3.046065 1.715198 2.999285 2.422996 3.689133 11 12 13 14 11 H 0.000000 12 H 2.279152 0.000000 13 H 3.203105 2.426848 0.000000 14 H 3.095858 3.600174 3.990064 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 -0.860506 1.097089 -0.224653 2 6 0 -1.363772 -0.292614 0.234427 3 6 0 -0.331619 -1.317632 -0.256075 4 6 0 1.089772 -0.914163 0.181950 5 6 0 1.385972 0.267235 -0.203314 6 6 0 0.369580 1.351611 -0.052384 7 1 0 -0.542272 -2.319661 0.061897 8 1 0 -1.425714 -0.290464 1.306938 9 1 0 -2.347663 -0.529185 -0.115991 10 1 0 -1.450906 1.944227 0.058169 11 1 0 1.463850 -1.135084 1.151661 12 1 0 2.394303 0.571429 -0.038552 13 1 0 0.566541 1.921185 0.814112 14 1 0 -0.394707 -1.311608 -1.317942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3899556 5.1201671 2.8766260 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 223.7432421660 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= 0.984944 -0.000412 -0.003525 -0.172839 Ang= -19.91 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) = -231.661870769 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 0.045509824 -0.091549807 -0.027935940 2 6 -0.015737522 0.029769780 -0.036500457 3 6 0.013125662 -0.010954157 0.025644597 4 6 0.060762788 -0.042040572 -0.044829231 5 6 -0.082601014 -0.005226926 0.053532353 6 6 -0.000939254 0.091045368 0.014942348 7 1 0.011314732 -0.004751032 -0.001248751 8 1 -0.004790879 -0.006682802 0.010038469 9 1 0.004334090 -0.001864107 -0.011206566 10 1 0.009685528 -0.017907723 -0.004787452 11 1 0.029974415 0.044247870 0.004166615 12 1 -0.009214559 -0.001953178 0.016459482 13 1 -0.057016244 0.005183909 0.011457111 14 1 -0.004407567 0.012683376 -0.009732579 ------------------------------------------------------------------- Cartesian Forces: Max 0.091549807 RMS 0.033866246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111720807 RMS 0.021409891 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 --- 0.00687 0.00729 0.00815 0.01329 0.01528 Eigenvalues --- 0.02145 0.02519 0.03807 0.04432 0.05737 Eigenvalues --- 0.06399 0.08087 0.08608 0.09148 0.10195 Eigenvalues --- 0.11025 0.12788 0.13330 0.14024 0.17697 Eigenvalues --- 0.18029 0.22329 0.29137 0.29479 0.29879 Eigenvalues --- 0.30568 0.30842 0.30878 0.31385 0.31386 Eigenvalues --- 0.31392 0.31432 0.31464 0.31468 0.31474 Eigenvalues --- 0.53619 RFO step: Lambda=-1.00746767D-01 EMin= 6.87137556D-03 Quartic linear search produced a step of -0.03222. Iteration 1 RMS(Cart)= 0.09300958 RMS(Int)= 0.01668633 Iteration 2 RMS(Cart)= 0.01552568 RMS(Int)= 0.00198355 Iteration 3 RMS(Cart)= 0.00045910 RMS(Int)= 0.00193345 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00193345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92469 -0.00226 -0.00128 -0.00686 -0.00940 2.91529 R2 2.39598 0.11172 0.00985 0.17013 0.17919 2.57518 R3 2.02316 0.01099 0.00200 0.01865 0.02065 2.04380 R4 2.90096 0.00114 -0.00075 -0.00129 -0.00141 2.89955 R5 2.03013 0.00939 0.00189 0.01607 0.01795 2.04809 R6 2.02368 0.01144 0.00199 0.01992 0.02192 2.04560 R7 2.91227 0.00561 -0.00105 0.00314 0.00246 2.91473 R8 2.02610 0.01087 0.00194 0.01873 0.02067 2.04677 R9 2.01021 0.01498 0.00230 0.02592 0.02823 2.03844 R10 2.41402 0.09995 0.00944 0.14843 0.15909 2.57311 R11 2.00799 0.01382 0.00235 0.02323 0.02558 2.03357 R12 2.82304 0.00323 0.00081 0.00907 0.00975 2.83280 R13 2.01450 0.01460 0.00219 0.02483 0.02702 2.04151 R14 1.99455 0.02081 0.00264 0.03577 0.03841 2.03296 A1 2.04365 0.01156 -0.00195 0.05335 0.04649 2.09014 A2 2.04072 -0.00950 -0.00263 -0.00085 -0.00650 2.03422 A3 1.91801 0.01107 0.00000 0.05209 0.05064 1.96866 A4 1.86100 0.01071 0.00185 0.02256 0.02325 1.88425 A5 1.88923 -0.00545 0.00038 -0.02680 -0.02622 1.86301 A6 1.98238 -0.00489 -0.00151 -0.00361 -0.00470 1.97768 A7 1.93809 -0.00199 -0.00062 0.00244 0.00185 1.93994 A8 1.94516 -0.00225 -0.00074 -0.00495 -0.00491 1.94025 A9 1.84850 0.00338 0.00059 0.00906 0.00939 1.85789 A10 1.93318 0.01525 0.00015 0.03185 0.02975 1.96293 A11 1.97923 0.00008 -0.00143 0.01332 0.01117 1.99040 A12 1.84969 -0.00820 0.00131 -0.02844 -0.02539 1.82431 A13 1.91941 -0.00550 -0.00011 0.00129 0.00146 1.92087 A14 1.91446 -0.00486 -0.00010 -0.02238 -0.02180 1.89267 A15 1.86469 0.00240 0.00023 0.00051 0.00047 1.86516 A16 1.95008 0.00285 -0.00008 0.01821 0.01652 1.96661 A17 2.12899 0.00018 -0.00455 0.03317 0.02213 2.15112 A18 1.96696 0.00856 -0.00096 0.05803 0.05370 2.02066 A19 2.07496 -0.00605 -0.00253 0.02017 0.01469 2.08965 A20 2.02262 0.01832 -0.00209 0.07360 0.06652 2.08913 A21 2.00512 -0.00330 -0.00164 0.00947 0.00347 2.00859 A22 2.09513 -0.01696 -0.00313 -0.00640 -0.01343 2.08170 A23 1.98331 0.01705 -0.00141 0.06571 0.06535 2.04866 A24 1.92590 0.00507 -0.00020 0.02005 0.01874 1.94465 D1 -0.78211 0.01536 -0.00384 0.10787 0.10485 -0.67727 D2 1.30427 0.01599 -0.00330 0.10891 0.10548 1.40975 D3 -2.93141 0.01367 -0.00322 0.10029 0.09735 -2.83406 D4 -3.11232 -0.00515 0.00069 -0.03949 -0.03779 3.13308 D5 -1.02594 -0.00451 0.00124 -0.03845 -0.03715 -1.06309 D6 1.02157 -0.00683 0.00132 -0.04707 -0.04528 0.97629 D7 0.61699 -0.01747 0.00719 -0.18823 -0.18280 0.43419 D8 -1.71739 -0.02690 0.01192 -0.29376 -0.28528 -2.00267 D9 3.00032 -0.00740 0.00165 -0.07399 -0.07004 2.93028 D10 0.66594 -0.01683 0.00637 -0.17952 -0.17253 0.49341 D11 0.90683 0.00043 0.00120 -0.01322 -0.01224 0.89459 D12 3.07460 0.00511 0.00013 0.02339 0.02293 3.09753 D13 -1.16849 0.00291 0.00042 0.01328 0.01342 -1.15507 D14 -1.14759 0.00171 -0.00003 0.00428 0.00451 -1.14309 D15 1.02017 0.00639 -0.00109 0.04088 0.03968 1.05985 D16 3.06027 0.00419 -0.00080 0.03078 0.03017 3.09044 D17 3.07917 0.00021 0.00008 -0.00547 -0.00529 3.07388 D18 -1.03625 0.00490 -0.00098 0.03114 0.02989 -1.00636 D19 1.00385 0.00269 -0.00069 0.02103 0.02037 1.02422 D20 -0.96233 0.00555 -0.00006 0.02969 0.02812 -0.93420 D21 1.43950 0.02454 -0.00624 0.19762 0.18978 1.62929 D22 3.11933 -0.00160 0.00174 -0.01163 -0.01029 3.10903 D23 -0.76203 0.01740 -0.00443 0.15630 0.15136 -0.61066 D24 1.07342 0.00161 0.00159 0.00025 0.00103 1.07446 D25 -2.80793 0.02060 -0.00459 0.16818 0.16269 -2.64524 D26 0.76343 -0.00749 0.00417 -0.10140 -0.10107 0.66236 D27 -3.01841 0.00559 -0.00393 0.06410 0.06073 -2.95769 D28 -1.70968 -0.02119 0.01177 -0.24391 -0.23731 -1.94699 D29 0.79166 -0.00810 0.00367 -0.07841 -0.07552 0.71615 D30 -0.63219 0.02347 -0.00703 0.21243 0.20251 -0.42968 D31 1.72585 0.03802 -0.01218 0.33432 0.31995 2.04580 D32 -3.13968 0.00288 0.00121 0.02600 0.02576 -3.11392 D33 -0.78164 0.01744 -0.00394 0.14789 0.14320 -0.63844 Item Value Threshold Converged? Maximum Force 0.111721 0.000015 NO RMS Force 0.021410 0.000010 NO Maximum Displacement 0.578560 0.000060 NO RMS Displacement 0.101645 0.000040 NO Predicted change in Energy=-8.188428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415883 -0.724853 0.151396 2 6 0 0.115412 -0.718596 -0.035778 3 6 0 0.591327 0.739475 0.007040 4 6 0 0.067924 1.494221 1.246165 5 6 0 -1.285395 1.417006 1.375035 6 6 0 -1.993296 0.141234 1.030888 7 1 0 1.665245 0.855633 -0.072476 8 1 0 0.532612 -1.290387 0.784968 9 1 0 0.437776 -1.208444 -0.945671 10 1 0 -1.900941 -1.691385 0.135468 11 1 0 0.621661 1.574933 2.165345 12 1 0 -1.790592 2.040327 2.098460 13 1 0 -2.483577 -0.280302 1.890697 14 1 0 0.161714 1.190267 -0.873757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542705 0.000000 3 C 2.488773 1.534373 0.000000 4 C 2.885220 2.557771 1.542408 0.000000 5 C 2.470198 2.917781 2.419203 1.361632 0.000000 6 C 1.362725 2.514703 2.843666 2.474984 1.499051 7 H 3.470073 2.209418 1.083104 2.167496 3.334171 8 H 2.125530 1.083801 2.174617 2.860538 3.314106 9 H 2.207593 1.082485 2.173851 3.499333 3.904866 10 H 1.081535 2.245289 3.483816 3.906170 3.402575 11 H 3.673771 3.218929 2.314561 1.076119 2.070361 12 H 3.402600 3.974856 3.426338 2.116298 1.080323 13 H 2.088723 3.264682 3.747419 3.174037 2.140655 14 H 2.684667 2.085212 1.078695 2.143654 2.683766 6 7 8 9 10 6 C 0.000000 7 H 3.887505 0.000000 8 H 2.913799 2.573610 0.000000 9 H 3.411528 2.555302 1.735171 0.000000 10 H 2.041763 4.387279 2.550457 2.621391 0.000000 11 H 3.190687 2.571828 3.181733 4.178447 4.599212 12 H 2.188002 4.249619 4.268043 4.978641 4.217960 13 H 1.075797 4.728331 3.367537 4.176210 2.326251 14 H 3.061406 1.736270 3.007087 2.415615 3.684697 11 12 13 14 11 H 0.000000 12 H 2.457647 0.000000 13 H 3.627648 2.430785 0.000000 14 H 3.097686 3.656251 4.099066 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 -0.544019 1.314249 -0.167652 2 6 0 -1.424000 0.109620 0.225338 3 6 0 -0.726499 -1.165899 -0.265420 4 6 0 0.747125 -1.241924 0.183665 5 6 0 1.458235 -0.132397 -0.158848 6 6 0 0.812473 1.218123 -0.079852 7 1 0 -1.242923 -2.080649 -0.001503 8 1 0 -1.503703 0.120602 1.306148 9 1 0 -2.434559 0.174417 -0.157214 10 1 0 -0.913418 2.292889 0.107164 11 1 0 1.065301 -1.743016 1.081274 12 1 0 2.533551 -0.132664 -0.054963 13 1 0 1.307813 1.849141 0.636943 14 1 0 -0.751963 -1.091349 -1.341234 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1250577 4.9175020 2.7166257 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 218.3984217081 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= 3.43D-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= 0.988679 -0.005480 -0.000414 0.149947 Ang= -17.26 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=17023193. 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) = -231.728307404 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 -0.006670626 -0.009504221 0.053152613 2 6 -0.016544021 0.020181886 -0.018014900 3 6 0.007977650 0.000036620 0.014260212 4 6 -0.045746327 -0.041826050 -0.019960277 5 6 0.018976855 -0.008326444 0.034279157 6 6 0.053590882 0.003068571 -0.041207317 7 1 0.002621115 -0.006035736 -0.000361511 8 1 -0.003145092 -0.004175668 0.003657381 9 1 0.000823773 0.002308941 -0.003459552 10 1 0.006345895 -0.002784180 -0.003499382 11 1 0.013758938 0.035695846 -0.010826697 12 1 0.003913208 -0.006336520 0.008397861 13 1 -0.036986701 0.008834128 -0.014607956 14 1 0.001084452 0.008862827 -0.001809632 ------------------------------------------------------------------- Cartesian Forces: Max 0.053590882 RMS 0.020855869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027566606 RMS 0.008660508 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= -6.64D-02 DEPred=-8.19D-02 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 8.4853D-01 2.3270D+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 --- 0.00666 0.00712 0.00790 0.01102 0.01324 Eigenvalues --- 0.01764 0.01990 0.03628 0.04276 0.05718 Eigenvalues --- 0.06322 0.08352 0.08828 0.09453 0.11021 Eigenvalues --- 0.12164 0.13317 0.13961 0.14718 0.18223 Eigenvalues --- 0.18617 0.22268 0.28457 0.29407 0.29770 Eigenvalues --- 0.30432 0.30830 0.30930 0.31376 0.31387 Eigenvalues --- 0.31391 0.31431 0.31464 0.31467 0.31474 Eigenvalues --- 0.66524 RFO step: Lambda=-8.89801317D-02 EMin= 6.65526388D-03 Quartic linear search produced a step of 0.73248. Iteration 1 RMS(Cart)= 0.07562698 RMS(Int)= 0.06164425 Iteration 2 RMS(Cart)= 0.05018194 RMS(Int)= 0.00891580 Iteration 3 RMS(Cart)= 0.00685144 RMS(Int)= 0.00521394 Iteration 4 RMS(Cart)= 0.00009906 RMS(Int)= 0.00521285 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00521285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91529 -0.01198 -0.00688 -0.02710 -0.03574 2.87955 R2 2.57518 -0.02757 0.13126 -0.18995 -0.06145 2.51373 R3 2.04380 -0.00031 0.01512 -0.01599 -0.00087 2.04294 R4 2.89955 -0.00488 -0.00103 -0.01115 -0.01079 2.88875 R5 2.04809 0.00376 0.01315 -0.00253 0.01062 2.05870 R6 2.04560 0.00211 0.01605 -0.00994 0.00611 2.05171 R7 2.91473 -0.01034 0.00180 -0.03092 -0.02667 2.88806 R8 2.04677 0.00198 0.01514 -0.00943 0.00571 2.05248 R9 2.03844 0.00475 0.02068 -0.00644 0.01423 2.05267 R10 2.57311 -0.02282 0.11653 -0.16468 -0.04653 2.52658 R11 2.03357 0.00051 0.01874 -0.01695 0.00179 2.03535 R12 2.83280 -0.00555 0.00714 -0.02309 -0.01707 2.81572 R13 2.04151 0.00014 0.01979 -0.01873 0.00106 2.04257 R14 2.03296 0.00172 0.02813 -0.02161 0.00653 2.03949 A1 2.09014 0.00272 0.03406 0.01071 0.02899 2.11913 A2 2.03422 -0.00060 -0.00476 0.02618 0.01296 2.04718 A3 1.96866 0.00470 0.03710 0.03096 0.06259 2.03124 A4 1.88425 -0.00125 0.01703 -0.01022 0.00401 1.88825 A5 1.86301 -0.00246 -0.01921 -0.00849 -0.02627 1.83674 A6 1.97768 0.00127 -0.00344 0.00572 0.00256 1.98023 A7 1.93994 0.00374 0.00135 0.02078 0.02159 1.96153 A8 1.94025 -0.00202 -0.00359 -0.01096 -0.01237 1.92788 A9 1.85789 0.00089 0.00688 0.00446 0.01084 1.86873 A10 1.96293 -0.00180 0.02179 -0.01780 0.00177 1.96470 A11 1.99040 0.00112 0.00819 0.00433 0.01179 2.00219 A12 1.82431 0.00036 -0.01859 0.00890 -0.00872 1.81559 A13 1.92087 0.00332 0.00107 0.02676 0.02728 1.94815 A14 1.89267 -0.00300 -0.01596 -0.01995 -0.03479 1.85788 A15 1.86516 -0.00041 0.00034 -0.00464 -0.00421 1.86095 A16 1.96661 0.00188 0.01210 0.02166 0.02466 1.99126 A17 2.15112 -0.00192 0.01621 0.00614 0.00648 2.15760 A18 2.02066 0.00607 0.03933 0.03978 0.06667 2.08733 A19 2.08965 0.00196 0.01076 0.02621 0.02207 2.11171 A20 2.08913 0.00241 0.04872 0.00403 0.03962 2.12875 A21 2.00859 0.00075 0.00254 0.02567 0.01513 2.02371 A22 2.08170 0.00384 -0.00984 0.04949 0.02515 2.10685 A23 2.04866 0.00124 0.04787 0.00238 0.04594 2.09460 A24 1.94465 0.00235 0.01373 0.02846 0.03640 1.98104 D1 -0.67727 0.00547 0.07680 0.05767 0.13643 -0.54083 D2 1.40975 0.00787 0.07726 0.07210 0.14960 1.55935 D3 -2.83406 0.00811 0.07131 0.07534 0.14763 -2.68643 D4 3.13308 -0.00677 -0.02768 -0.05869 -0.08386 3.04922 D5 -1.06309 -0.00437 -0.02721 -0.04425 -0.07069 -1.13378 D6 0.97629 -0.00413 -0.03317 -0.04102 -0.07267 0.90362 D7 0.43419 -0.01243 -0.13390 -0.15031 -0.28584 0.14835 D8 -2.00267 -0.02422 -0.20897 -0.27879 -0.49331 -2.49598 D9 2.93028 -0.00248 -0.05130 -0.03935 -0.08493 2.84535 D10 0.49341 -0.01427 -0.12637 -0.16783 -0.29240 0.20101 D11 0.89459 -0.00251 -0.00897 -0.01175 -0.01981 0.87478 D12 3.09753 0.00146 0.01680 0.01358 0.03034 3.12787 D13 -1.15507 0.00177 0.00983 0.01576 0.02573 -1.12934 D14 -1.14309 -0.00088 0.00330 -0.00698 -0.00245 -1.14554 D15 1.05985 0.00309 0.02906 0.01834 0.04770 1.10756 D16 3.09044 0.00340 0.02210 0.02052 0.04309 3.13353 D17 3.07388 -0.00312 -0.00387 -0.01894 -0.02202 3.05187 D18 -1.00636 0.00085 0.02189 0.00638 0.02814 -0.97822 D19 1.02422 0.00116 0.01492 0.00856 0.02353 1.04775 D20 -0.93420 0.00345 0.02060 0.03433 0.05536 -0.87884 D21 1.62929 0.01647 0.13901 0.17001 0.30638 1.93566 D22 3.10903 0.00067 -0.00754 0.02079 0.01454 3.12357 D23 -0.61066 0.01369 0.11087 0.15647 0.26555 -0.34511 D24 1.07446 0.00103 0.00076 0.02297 0.02505 1.09951 D25 -2.64524 0.01406 0.11917 0.15864 0.27607 -2.36917 D26 0.66236 -0.00987 -0.07403 -0.12391 -0.19991 0.46245 D27 -2.95769 0.00232 0.04448 0.01379 0.06184 -2.89584 D28 -1.94699 -0.01915 -0.17383 -0.23744 -0.41939 -2.36639 D29 0.71615 -0.00697 -0.05531 -0.09973 -0.15764 0.55851 D30 -0.42968 0.01526 0.14834 0.18688 0.33129 -0.09839 D31 2.04580 0.02594 0.23436 0.29782 0.53015 2.57595 D32 -3.11392 0.00320 0.01887 0.06100 0.07821 -3.03571 D33 -0.63844 0.01388 0.10489 0.17193 0.27707 -0.36137 Item Value Threshold Converged? Maximum Force 0.027567 0.000015 NO RMS Force 0.008661 0.000010 NO Maximum Displacement 0.566762 0.000060 NO RMS Displacement 0.125249 0.000040 NO Predicted change in Energy=-6.772652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370601 -0.769962 0.234285 2 6 0 0.131693 -0.732209 -0.017962 3 6 0 0.586304 0.726646 0.025332 4 6 0 0.091040 1.458601 1.272187 5 6 0 -1.220133 1.326432 1.497902 6 6 0 -1.967202 0.135057 1.005297 7 1 0 1.650991 0.875347 -0.129583 8 1 0 0.571294 -1.327697 0.781399 9 1 0 0.424094 -1.193142 -0.956488 10 1 0 -1.863729 -1.728204 0.148724 11 1 0 0.738086 1.782796 2.069868 12 1 0 -1.746542 1.957924 2.199627 13 1 0 -2.783495 -0.157158 1.647994 14 1 0 0.082186 1.184699 -0.820802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523792 0.000000 3 C 2.472443 1.528661 0.000000 4 C 2.860092 2.542791 1.528297 0.000000 5 C 2.452394 2.891934 2.406537 1.337008 0.000000 6 C 1.330207 2.490897 2.798339 2.461576 1.490016 7 H 3.459691 2.214715 1.086126 2.176831 3.330997 8 H 2.093170 1.089419 2.189107 2.869664 3.281309 9 H 2.194983 1.085721 2.162376 3.479894 3.882753 10 H 1.081075 2.236403 3.470472 3.903718 3.400779 11 H 3.785828 3.324455 2.306213 1.077063 2.090462 12 H 3.383085 3.960086 3.418446 2.118059 1.080882 13 H 2.090543 3.406525 3.843135 3.318864 2.160479 14 H 2.654147 2.078832 1.086228 2.110854 2.663177 6 7 8 9 10 6 C 0.000000 7 H 3.863587 0.000000 8 H 2.938323 2.617066 0.000000 9 H 3.366156 2.543167 1.749293 0.000000 10 H 2.053330 4.382829 2.547552 2.596520 0.000000 11 H 3.341697 2.548420 3.370926 4.256011 4.773610 12 H 2.190425 4.259157 4.263688 4.960034 4.219890 13 H 1.079251 4.887792 3.657288 4.259720 2.358382 14 H 2.938771 1.742020 3.019671 2.406126 3.634772 11 12 13 14 11 H 0.000000 12 H 2.494169 0.000000 13 H 4.042639 2.419327 0.000000 14 H 3.023888 3.614569 4.013435 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 -0.626004 1.267787 -0.088339 2 6 0 -1.423528 0.008706 0.228853 3 6 0 -0.637089 -1.196698 -0.286239 4 6 0 0.820621 -1.185628 0.172731 5 6 0 1.454548 -0.029966 -0.051263 6 6 0 0.703516 1.254579 -0.128995 7 1 0 -1.107384 -2.158223 -0.101953 8 1 0 -1.529490 0.002453 1.313088 9 1 0 -2.425492 0.014946 -0.189260 10 1 0 -1.090353 2.218161 0.135032 11 1 0 1.228225 -1.887351 0.880903 12 1 0 2.530325 0.054160 0.011448 13 1 0 1.263140 2.103033 0.233950 14 1 0 -0.621349 -1.059859 -1.363697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1827662 4.9990444 2.7312750 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 219.7280415326 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= 0.999403 -0.004790 0.000550 -0.034203 Ang= -3.96 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) = -231.788853691 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 0.001596542 -0.017697946 0.019914380 2 6 -0.010437528 0.008384756 -0.004196535 3 6 0.005914981 0.005084818 0.003758268 4 6 -0.018652644 -0.028357339 -0.005043435 5 6 -0.000706730 -0.002011723 0.013812341 6 6 0.019934914 0.010315048 0.000802797 7 1 0.000131718 -0.006349479 0.001813750 8 1 0.001971218 -0.000839484 -0.000360635 9 1 -0.001414291 0.001488900 -0.000413809 10 1 0.002220825 0.001086449 -0.005366490 11 1 0.003553870 0.023993681 -0.014188683 12 1 0.006172824 -0.007799066 0.008762493 13 1 -0.014548308 0.007529500 -0.018115174 14 1 0.004262608 0.005171884 -0.001179267 ------------------------------------------------------------------- Cartesian Forces: Max 0.028357339 RMS 0.010416626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014611923 RMS 0.004773851 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= -6.05D-02 DEPred=-6.77D-02 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 1.4270D+00 3.6710D+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 --- 0.00572 0.00637 0.00719 0.00824 0.01062 Eigenvalues --- 0.01136 0.02290 0.03472 0.04261 0.05715 Eigenvalues --- 0.06324 0.08509 0.08882 0.09583 0.11694 Eigenvalues --- 0.14007 0.14185 0.15068 0.15646 0.19075 Eigenvalues --- 0.19516 0.22227 0.27405 0.29287 0.29657 Eigenvalues --- 0.30238 0.30858 0.31062 0.31369 0.31388 Eigenvalues --- 0.31403 0.31433 0.31463 0.31470 0.31474 Eigenvalues --- 0.69009 RFO step: Lambda=-1.91053840D-02 EMin= 5.72071222D-03 Quartic linear search produced a step of 1.09103. Iteration 1 RMS(Cart)= 0.08826084 RMS(Int)= 0.10635013 Iteration 2 RMS(Cart)= 0.06689458 RMS(Int)= 0.03116437 Iteration 3 RMS(Cart)= 0.02665639 RMS(Int)= 0.00920990 Iteration 4 RMS(Cart)= 0.00114239 RMS(Int)= 0.00914065 Iteration 5 RMS(Cart)= 0.00000597 RMS(Int)= 0.00914064 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00914064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87955 -0.00491 -0.03899 -0.00060 -0.03847 2.84108 R2 2.51373 0.00152 -0.06704 0.06097 -0.00859 2.50514 R3 2.04294 -0.00155 -0.00095 -0.00953 -0.01048 2.03246 R4 2.88875 -0.00180 -0.01178 0.00181 -0.00691 2.88184 R5 2.05870 0.00099 0.01158 -0.00535 0.00623 2.06493 R6 2.05171 -0.00066 0.00667 -0.01068 -0.00401 2.04770 R7 2.88806 -0.00611 -0.02909 -0.00528 -0.03171 2.85635 R8 2.05248 -0.00100 0.00623 -0.01234 -0.00611 2.04637 R9 2.05267 0.00112 0.01553 -0.00779 0.00774 2.06042 R10 2.52658 -0.00579 -0.05077 0.01332 -0.03862 2.48796 R11 2.03535 -0.00115 0.00195 -0.00979 -0.00785 2.02751 R12 2.81572 -0.00419 -0.01863 -0.01033 -0.03269 2.78303 R13 2.04257 -0.00187 0.00115 -0.01302 -0.01187 2.03070 R14 2.03949 -0.00182 0.00712 -0.01764 -0.01052 2.02897 A1 2.11913 -0.00146 0.03163 -0.02114 -0.01286 2.10627 A2 2.04718 0.00044 0.01414 0.02149 0.01655 2.06373 A3 2.03124 0.00343 0.06828 0.01958 0.07124 2.10248 A4 1.88825 0.00066 0.00437 0.00381 0.00934 1.89759 A5 1.83674 0.00073 -0.02866 0.05867 0.03054 1.86728 A6 1.98023 -0.00061 0.00279 -0.02641 -0.02621 1.95402 A7 1.96153 0.00110 0.02356 0.00081 0.02044 1.98197 A8 1.92788 -0.00198 -0.01350 -0.02280 -0.03407 1.89381 A9 1.86873 0.00026 0.01182 -0.01084 0.00160 1.87033 A10 1.96470 -0.00193 0.00193 -0.01075 -0.01292 1.95178 A11 2.00219 -0.00078 0.01286 -0.02864 -0.01536 1.98683 A12 1.81559 0.00114 -0.00951 0.02067 0.01224 1.82783 A13 1.94815 0.00305 0.02977 0.00509 0.03463 1.98278 A14 1.85788 -0.00105 -0.03795 0.02375 -0.01168 1.84620 A15 1.86095 -0.00057 -0.00459 -0.00394 -0.00865 1.85231 A16 1.99126 0.00571 0.02690 0.06157 0.06250 2.05376 A17 2.15760 -0.00627 0.00707 -0.05239 -0.06861 2.08899 A18 2.08733 0.00270 0.07274 0.00253 0.05278 2.14011 A19 2.11171 -0.00292 0.02408 -0.02241 -0.01984 2.09187 A20 2.12875 0.00019 0.04322 -0.03002 0.00417 2.13293 A21 2.02371 0.00352 0.01650 0.02349 0.03141 2.05513 A22 2.10685 0.00151 0.02744 0.00694 0.00727 2.11412 A23 2.09460 -0.00324 0.05012 -0.03307 0.00086 2.09546 A24 1.98104 0.00456 0.03971 0.05185 0.07632 2.05736 D1 -0.54083 0.00088 0.14885 -0.10956 0.04265 -0.49818 D2 1.55935 0.00289 0.16322 -0.07500 0.08943 1.64879 D3 -2.68643 0.00334 0.16107 -0.06538 0.09612 -2.59031 D4 3.04922 -0.00595 -0.09149 -0.16422 -0.24981 2.79941 D5 -1.13378 -0.00394 -0.07712 -0.12965 -0.20302 -1.33680 D6 0.90362 -0.00349 -0.07928 -0.12003 -0.19633 0.70729 D7 0.14835 -0.00522 -0.31186 0.10121 -0.21409 -0.06573 D8 -2.49598 -0.01301 -0.53821 0.02772 -0.51460 -3.01058 D9 2.84535 0.00084 -0.09266 0.15599 0.07104 2.91639 D10 0.20101 -0.00695 -0.31901 0.08249 -0.22947 -0.02846 D11 0.87478 -0.00044 -0.02162 0.00931 -0.00936 0.86541 D12 3.12787 0.00140 0.03310 -0.01947 0.01402 -3.14130 D13 -1.12934 0.00105 0.02808 -0.02553 0.00351 -1.12583 D14 -1.14554 -0.00236 -0.00268 -0.06504 -0.06543 -1.21097 D15 1.10756 -0.00051 0.05205 -0.09382 -0.04205 1.06550 D16 3.13353 -0.00087 0.04702 -0.09988 -0.05256 3.08097 D17 3.05187 -0.00207 -0.02402 -0.03623 -0.05729 2.99458 D18 -0.97822 -0.00022 0.03070 -0.06501 -0.03391 -1.01213 D19 1.04775 -0.00058 0.02567 -0.07108 -0.04441 1.00334 D20 -0.87884 0.00203 0.06040 0.07556 0.14219 -0.73665 D21 1.93566 0.00995 0.33427 0.11753 0.44256 2.37823 D22 3.12357 0.00211 0.01586 0.12045 0.14440 -3.01521 D23 -0.34511 0.01003 0.28973 0.16243 0.44478 0.09967 D24 1.09951 0.00182 0.02734 0.10861 0.14371 1.24322 D25 -2.36917 0.00974 0.30120 0.15059 0.44408 -1.92509 D26 0.46245 -0.00621 -0.21811 -0.08970 -0.30367 0.15878 D27 -2.89584 -0.00134 0.06747 -0.24976 -0.17562 -3.07147 D28 -2.36639 -0.01192 -0.45757 -0.11798 -0.58887 -2.95526 D29 0.55851 -0.00704 -0.17199 -0.27804 -0.46083 0.09768 D30 -0.09839 0.00932 0.36145 0.01319 0.36720 0.26881 D31 2.57595 0.01461 0.57841 0.06050 0.64186 -3.06537 D32 -3.03571 0.00506 0.08533 0.17005 0.24768 -2.78803 D33 -0.36137 0.01035 0.30229 0.21735 0.52235 0.16098 Item Value Threshold Converged? Maximum Force 0.014612 0.000015 NO RMS Force 0.004774 0.000010 NO Maximum Displacement 0.627355 0.000060 NO RMS Displacement 0.168946 0.000040 NO Predicted change in Energy=-4.233494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340808 -0.814959 0.316275 2 6 0 0.137673 -0.754768 0.050226 3 6 0 0.575619 0.705999 0.048068 4 6 0 0.072123 1.445492 1.266394 5 6 0 -1.166044 1.217611 1.651581 6 6 0 -1.938669 0.128889 1.029782 7 1 0 1.633345 0.845494 -0.137445 8 1 0 0.625549 -1.355846 0.821401 9 1 0 0.395261 -1.192501 -0.906969 10 1 0 -1.871334 -1.709367 0.041786 11 1 0 0.729703 2.108048 1.795306 12 1 0 -1.618873 1.749374 2.468246 13 1 0 -2.967355 0.016315 1.316012 14 1 0 0.057797 1.149349 -0.802880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503433 0.000000 3 C 2.461289 1.525006 0.000000 4 C 2.829972 2.514857 1.511515 0.000000 5 C 2.438222 2.855573 2.422064 1.316570 0.000000 6 C 1.325662 2.459996 2.760157 2.415101 1.472718 7 H 3.436357 2.198430 1.082893 2.183615 3.343002 8 H 2.101017 1.092716 2.202668 2.889948 3.243715 9 H 2.157035 1.083597 2.132821 3.433210 3.846101 10 H 1.075531 2.224284 3.438257 3.902540 3.414099 11 H 3.875373 3.404632 2.245512 1.072912 2.099379 12 H 3.359182 3.899103 3.429532 2.096726 1.074601 13 H 2.082342 3.440637 3.825704 3.359082 2.190991 14 H 2.658403 2.088021 1.090325 2.090407 2.743506 6 7 8 9 10 6 C 0.000000 7 H 3.825602 0.000000 8 H 2.970367 2.604023 0.000000 9 H 3.308218 2.505682 1.751279 0.000000 10 H 2.088026 4.340761 2.639545 2.510924 0.000000 11 H 3.409297 2.479140 3.599709 4.278757 4.940939 12 H 2.190302 4.264217 4.170363 4.909526 4.232533 13 H 1.073683 4.895561 3.877684 4.208333 2.408919 14 H 2.895836 1.737090 3.039183 2.368328 3.550670 11 12 13 14 11 H 0.000000 12 H 2.469273 0.000000 13 H 4.274729 2.479827 0.000000 14 H 2.849759 3.724449 3.863290 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 -0.807636 1.154560 -0.036683 2 6 0 -1.385404 -0.199879 0.266619 3 6 0 -0.451660 -1.267188 -0.294287 4 6 0 0.983416 -1.031104 0.117413 5 6 0 1.435090 0.204967 0.078976 6 6 0 0.502078 1.319399 -0.158572 7 1 0 -0.791344 -2.280723 -0.121027 8 1 0 -1.513100 -0.257092 1.350339 9 1 0 -2.364731 -0.331459 -0.178115 10 1 0 -1.463977 2.006094 -0.007150 11 1 0 1.583596 -1.856113 0.449503 12 1 0 2.459494 0.447403 0.294824 13 1 0 0.913249 2.306534 -0.254990 14 1 0 -0.478493 -1.119173 -1.374185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2619446 5.0615863 2.7660945 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 221.1632788486 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= 0.997089 -0.002839 -0.001587 -0.076180 Ang= -8.75 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) = -231.826003166 A.U. after 16 cycles NFock= 16 Conv=0.72D-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 -0.001597006 -0.003375476 0.002906468 2 6 0.001831251 -0.000357577 0.001729897 3 6 -0.004156046 0.005340446 -0.004899523 4 6 0.011792583 -0.004572138 -0.002890419 5 6 -0.007538644 -0.002112391 0.004098146 6 6 -0.002327170 -0.003339163 0.005448586 7 1 0.001917390 -0.003269962 0.004784982 8 1 0.004135491 0.002770115 -0.001508806 9 1 -0.001531528 -0.002792283 -0.000631834 10 1 -0.002292974 0.001242757 -0.003948867 11 1 -0.001597982 0.006554585 -0.001761585 12 1 0.000750291 0.000246636 0.001985613 13 1 -0.003278829 0.001665529 -0.002732906 14 1 0.003893173 0.001998921 -0.002579752 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792583 RMS 0.003743473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011354772 RMS 0.002301950 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= -3.71D-02 DEPred=-4.23D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.67D+00 DXNew= 2.4000D+00 5.0165D+00 Trust test= 8.78D-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 0.00626 0.00640 0.00749 Eigenvalues --- 0.00895 0.02042 0.03586 0.04385 0.05678 Eigenvalues --- 0.06311 0.08633 0.08883 0.09538 0.11862 Eigenvalues --- 0.15078 0.15708 0.15893 0.15948 0.19681 Eigenvalues --- 0.20330 0.22100 0.27424 0.28979 0.29542 Eigenvalues --- 0.30056 0.30918 0.31296 0.31368 0.31390 Eigenvalues --- 0.31424 0.31462 0.31464 0.31474 0.31594 Eigenvalues --- 0.68904 RFO step: Lambda=-6.22460553D-03 EMin= 5.63484007D-03 Quartic linear search produced a step of 0.18808. Iteration 1 RMS(Cart)= 0.06679916 RMS(Int)= 0.00660467 Iteration 2 RMS(Cart)= 0.00553345 RMS(Int)= 0.00225692 Iteration 3 RMS(Cart)= 0.00003341 RMS(Int)= 0.00225663 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00225663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84108 0.00699 -0.00724 0.02408 0.01719 2.85827 R2 2.50514 0.00325 -0.00162 -0.00469 -0.00559 2.49955 R3 2.03246 0.00111 -0.00197 0.00532 0.00335 2.03581 R4 2.88184 0.00274 -0.00130 0.01076 0.00935 2.89119 R5 2.06493 -0.00074 0.00117 -0.00232 -0.00115 2.06379 R6 2.04770 0.00132 -0.00075 0.00598 0.00523 2.05293 R7 2.85635 -0.00044 -0.00596 0.00466 -0.00213 2.85422 R8 2.04637 0.00063 -0.00115 0.00371 0.00256 2.04894 R9 2.06042 0.00098 0.00146 0.00390 0.00536 2.06577 R10 2.48796 0.01135 -0.00726 0.03901 0.03132 2.51927 R11 2.02751 0.00220 -0.00148 0.00912 0.00765 2.03516 R12 2.78303 0.00324 -0.00615 0.01175 0.00596 2.78899 R13 2.03070 0.00131 -0.00223 0.00629 0.00406 2.03476 R14 2.02897 0.00224 -0.00198 0.00982 0.00784 2.03681 A1 2.10627 0.00039 -0.00242 0.00495 0.00047 2.10674 A2 2.06373 0.00100 0.00311 0.01077 0.00890 2.07263 A3 2.10248 -0.00121 0.01340 -0.00806 0.00040 2.10288 A4 1.89759 0.00194 0.00176 0.01747 0.01996 1.91755 A5 1.86728 0.00185 0.00574 0.02355 0.02926 1.89654 A6 1.95402 -0.00164 -0.00493 -0.01318 -0.01850 1.93553 A7 1.98197 -0.00277 0.00384 -0.03159 -0.02862 1.95335 A8 1.89381 0.00061 -0.00641 0.01252 0.00606 1.89987 A9 1.87033 -0.00012 0.00030 -0.01015 -0.00968 1.86065 A10 1.95178 -0.00157 -0.00243 -0.00330 -0.00841 1.94336 A11 1.98683 -0.00078 -0.00289 -0.02821 -0.03154 1.95529 A12 1.82783 0.00158 0.00230 0.03145 0.03442 1.86225 A13 1.98278 0.00029 0.00651 -0.02910 -0.02299 1.95979 A14 1.84620 0.00100 -0.00220 0.03272 0.03088 1.87707 A15 1.85231 -0.00012 -0.00163 0.00850 0.00723 1.85954 A16 2.05376 0.00066 0.01175 0.01512 0.02264 2.07641 A17 2.08899 0.00108 -0.01290 0.00748 -0.00827 2.08072 A18 2.14011 -0.00171 0.00993 -0.02204 -0.01519 2.12492 A19 2.09187 0.00052 -0.00373 0.01504 0.01070 2.10257 A20 2.13293 -0.00120 0.00078 -0.01181 -0.01210 2.12083 A21 2.05513 0.00072 0.00591 -0.00060 0.00431 2.05944 A22 2.11412 -0.00232 0.00137 -0.00522 -0.01068 2.10344 A23 2.09546 0.00095 0.00016 0.01751 0.00801 2.10347 A24 2.05736 0.00166 0.01435 0.01410 0.01877 2.07613 D1 -0.49818 -0.00073 0.00802 -0.07505 -0.06691 -0.56509 D2 1.64879 -0.00183 0.01682 -0.08877 -0.07145 1.57733 D3 -2.59031 -0.00174 0.01808 -0.09395 -0.07587 -2.66618 D4 2.79941 -0.00188 -0.04698 -0.12977 -0.17657 2.62284 D5 -1.33680 -0.00298 -0.03818 -0.14349 -0.18111 -1.51792 D6 0.70729 -0.00289 -0.03693 -0.14867 -0.18553 0.52175 D7 -0.06573 -0.00021 -0.04027 0.13508 0.09372 0.02799 D8 -3.01058 -0.00215 -0.09679 -0.02465 -0.12143 -3.13201 D9 2.91639 0.00117 0.01336 0.19273 0.20604 3.12243 D10 -0.02846 -0.00077 -0.04316 0.03300 -0.00911 -0.03757 D11 0.86541 0.00054 -0.00176 -0.02800 -0.02973 0.83568 D12 -3.14130 -0.00120 0.00264 -0.09777 -0.09515 3.04674 D13 -1.12583 -0.00077 0.00066 -0.08236 -0.08190 -1.20773 D14 -1.21097 -0.00137 -0.01231 -0.04977 -0.06186 -1.27283 D15 1.06550 -0.00311 -0.00791 -0.11954 -0.12728 0.93822 D16 3.08097 -0.00268 -0.00989 -0.10414 -0.11403 2.96694 D17 2.99458 0.00009 -0.01077 -0.02583 -0.03635 2.95823 D18 -1.01213 -0.00165 -0.00638 -0.09560 -0.10177 -1.11390 D19 1.00334 -0.00122 -0.00835 -0.08020 -0.08852 0.91481 D20 -0.73665 0.00030 0.02674 0.06521 0.09238 -0.64427 D21 2.37823 0.00160 0.08324 0.08775 0.16939 2.54762 D22 -3.01521 0.00259 0.02716 0.13439 0.16235 -2.85286 D23 0.09967 0.00389 0.08365 0.15693 0.23936 0.33903 D24 1.24322 0.00196 0.02703 0.11902 0.14689 1.39011 D25 -1.92509 0.00326 0.08352 0.14156 0.22390 -1.70119 D26 0.15878 -0.00018 -0.05711 -0.00120 -0.05840 0.10038 D27 -3.07147 0.00035 -0.03303 0.03444 0.00126 -3.07020 D28 -2.95526 -0.00157 -0.11075 -0.02496 -0.13758 -3.09283 D29 0.09768 -0.00104 -0.08667 0.01068 -0.07791 0.01977 D30 0.26881 0.00037 0.06906 -0.09911 -0.03143 0.23738 D31 -3.06537 0.00220 0.12072 0.05768 0.17927 -2.88610 D32 -2.78803 -0.00004 0.04658 -0.13256 -0.08819 -2.87623 D33 0.16098 0.00179 0.09824 0.02422 0.12251 0.28349 Item Value Threshold Converged? Maximum Force 0.011355 0.000015 NO RMS Force 0.002302 0.000010 NO Maximum Displacement 0.230971 0.000060 NO RMS Displacement 0.068230 0.000040 NO Predicted change in Energy=-5.362940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353831 -0.829123 0.339825 2 6 0 0.130451 -0.756961 0.057957 3 6 0 0.586577 0.703347 0.043639 4 6 0 0.064528 1.454206 1.245699 5 6 0 -1.157944 1.176760 1.699407 6 6 0 -1.937884 0.066811 1.118110 7 1 0 1.662011 0.792490 -0.061676 8 1 0 0.658630 -1.341637 0.814189 9 1 0 0.364851 -1.207417 -0.902423 10 1 0 -1.919866 -1.649046 -0.069950 11 1 0 0.669063 2.230273 1.683992 12 1 0 -1.596033 1.731199 2.511852 13 1 0 -2.994191 0.007412 1.324050 14 1 0 0.147625 1.160814 -0.846891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512531 0.000000 3 C 2.490256 1.529953 0.000000 4 C 2.836537 2.510844 1.510388 0.000000 5 C 2.431131 2.844924 2.451334 1.333141 0.000000 6 C 1.322703 2.465874 2.816482 2.439426 1.475873 7 H 3.447628 2.181923 1.084250 2.167729 3.346823 8 H 2.130186 1.092110 2.186526 2.890656 3.228912 9 H 2.154102 1.086363 2.143645 3.433491 3.843530 10 H 1.077305 2.239638 3.439318 3.911384 3.419990 11 H 3.906250 3.443495 2.242557 1.076960 2.109047 12 H 3.366246 3.897857 3.451426 2.106498 1.076751 13 H 2.087886 3.456970 3.865963 3.384541 2.209088 14 H 2.760890 2.120591 1.093160 2.114691 2.861537 6 7 8 9 10 6 C 0.000000 7 H 3.857169 0.000000 8 H 2.969508 2.515634 0.000000 9 H 3.317951 2.527668 1.746733 0.000000 10 H 2.087098 4.334860 2.743145 2.471433 0.000000 11 H 3.434671 2.469923 3.676303 4.312748 4.982768 12 H 2.197628 4.256651 4.172276 4.913024 4.265751 13 H 1.077833 4.921057 3.927211 4.209056 2.416870 14 H 3.067152 1.745162 3.046731 2.378821 3.573999 11 12 13 14 11 H 0.000000 12 H 2.462740 0.000000 13 H 4.300011 2.517372 0.000000 14 H 2.796606 3.827119 3.989276 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 -0.320636 1.377508 -0.049714 2 6 0 -1.353773 0.320941 0.272847 3 6 0 -0.902589 -1.032944 -0.278681 4 6 0 0.534092 -1.323808 0.085487 5 6 0 1.412368 -0.320963 0.099597 6 6 0 0.964200 1.069339 -0.111127 7 1 0 -1.571380 -1.834614 0.013965 8 1 0 -1.498570 0.292565 1.354943 9 1 0 -2.316217 0.574354 -0.162662 10 1 0 -0.645647 2.395514 -0.186150 11 1 0 0.831459 -2.340328 0.280681 12 1 0 2.458427 -0.491549 0.289475 13 1 0 1.698702 1.826435 -0.332563 14 1 0 -0.958744 -0.962809 -1.368142 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1370174 5.0891577 2.7300109 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 220.1437563729 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= 0.982584 0.002166 -0.002778 0.185785 Ang= 21.42 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) = -231.830482982 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 0.001046770 -0.004436957 -0.001771051 2 6 0.000355835 -0.000714553 -0.001428023 3 6 -0.002825342 0.000011986 -0.002725402 4 6 -0.009700003 -0.002724328 0.002383344 5 6 0.008837805 0.000287123 0.001742390 6 6 -0.002377143 0.005663918 -0.003052991 7 1 0.000513346 -0.001731820 0.002361628 8 1 0.001022346 0.002333097 -0.000528600 9 1 -0.001262785 -0.001201890 0.000894331 10 1 0.000665405 -0.000067113 0.000444437 11 1 -0.002287144 0.001114000 -0.000919960 12 1 0.001510179 0.000083699 0.000309995 13 1 0.001558903 0.000059685 0.001592687 14 1 0.002941828 0.001323150 0.000697213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009700003 RMS 0.002773730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010485185 RMS 0.001720487 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=-5.36D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 4.0363D+00 2.1955D+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 0.00680 0.00765 Eigenvalues --- 0.01249 0.01756 0.03625 0.04395 0.05672 Eigenvalues --- 0.06205 0.08724 0.08992 0.09345 0.11552 Eigenvalues --- 0.15042 0.15950 0.16015 0.16138 0.19719 Eigenvalues --- 0.20333 0.22173 0.27481 0.29008 0.29558 Eigenvalues --- 0.30125 0.31042 0.31367 0.31371 0.31395 Eigenvalues --- 0.31432 0.31462 0.31469 0.31473 0.35174 Eigenvalues --- 0.69887 RFO step: Lambda=-3.40847168D-03 EMin= 4.58582203D-03 Quartic linear search produced a step of 0.14325. Iteration 1 RMS(Cart)= 0.05841828 RMS(Int)= 0.00282382 Iteration 2 RMS(Cart)= 0.00305359 RMS(Int)= 0.00109749 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00109748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85827 -0.00052 0.00246 0.00726 0.01036 2.86863 R2 2.49955 0.00423 -0.00080 0.01055 0.01015 2.50970 R3 2.03581 -0.00047 0.00048 -0.00099 -0.00051 2.03530 R4 2.89119 -0.00031 0.00134 0.00533 0.00706 2.89825 R5 2.06379 -0.00112 -0.00016 -0.00534 -0.00551 2.05828 R6 2.05293 -0.00056 0.00075 -0.00100 -0.00026 2.05267 R7 2.85422 0.00103 -0.00030 0.00694 0.00612 2.86034 R8 2.04894 0.00014 0.00037 0.00048 0.00085 2.04978 R9 2.06577 -0.00120 0.00077 -0.00361 -0.00284 2.06293 R10 2.51927 -0.01049 0.00449 -0.02519 -0.02146 2.49782 R11 2.03516 -0.00086 0.00110 -0.00102 0.00008 2.03523 R12 2.78899 -0.00014 0.00085 -0.00051 0.00012 2.78911 R13 2.03476 -0.00034 0.00058 -0.00042 0.00016 2.03492 R14 2.03681 -0.00123 0.00112 -0.00246 -0.00134 2.03547 A1 2.10674 -0.00196 0.00007 -0.01077 -0.01069 2.09605 A2 2.07263 0.00061 0.00127 0.00506 0.00595 2.07857 A3 2.10288 0.00133 0.00006 0.00515 0.00483 2.10771 A4 1.91755 -0.00048 0.00286 0.00958 0.01251 1.93006 A5 1.89654 0.00105 0.00419 0.01179 0.01607 1.91261 A6 1.93553 -0.00047 -0.00265 -0.00621 -0.00936 1.92617 A7 1.95335 -0.00203 -0.00410 -0.04056 -0.04487 1.90848 A8 1.89987 0.00193 0.00087 0.02771 0.02879 1.92867 A9 1.86065 -0.00001 -0.00139 -0.00320 -0.00429 1.85636 A10 1.94336 -0.00055 -0.00121 -0.00347 -0.00790 1.93546 A11 1.95529 -0.00098 -0.00452 -0.02999 -0.03488 1.92041 A12 1.86225 0.00200 0.00493 0.03946 0.04490 1.90715 A13 1.95979 0.00019 -0.00329 -0.02452 -0.02833 1.93146 A14 1.87707 -0.00034 0.00442 0.02125 0.02583 1.90290 A15 1.85954 -0.00015 0.00104 0.00377 0.00536 1.86490 A16 2.07641 0.00267 0.00324 0.02219 0.02274 2.09914 A17 2.08072 -0.00009 -0.00118 0.00100 0.00099 2.08171 A18 2.12492 -0.00257 -0.00218 -0.02223 -0.02329 2.10163 A19 2.10257 -0.00034 0.00153 -0.00208 -0.00415 2.09842 A20 2.12083 -0.00115 -0.00173 -0.00933 -0.01124 2.10958 A21 2.05944 0.00151 0.00062 0.01355 0.01382 2.07326 A22 2.10344 0.00049 -0.00153 -0.00751 -0.01318 2.09026 A23 2.10347 0.00084 0.00115 0.01053 0.00830 2.11177 A24 2.07613 -0.00129 0.00269 -0.00037 -0.00109 2.07504 D1 -0.56509 0.00071 -0.00958 0.01088 0.00185 -0.56324 D2 1.57733 -0.00143 -0.01024 -0.02563 -0.03547 1.54187 D3 -2.66618 -0.00108 -0.01087 -0.02600 -0.03650 -2.70268 D4 2.62284 0.00120 -0.02529 0.02459 -0.00050 2.62234 D5 -1.51792 -0.00094 -0.02594 -0.01192 -0.03782 -1.55574 D6 0.52175 -0.00059 -0.02658 -0.01229 -0.03885 0.48290 D7 0.02799 -0.00123 0.01343 -0.07604 -0.06259 -0.03460 D8 -3.13201 0.00097 -0.01739 0.09345 0.07571 -3.05630 D9 3.12243 -0.00175 0.02952 -0.09000 -0.06017 3.06226 D10 -0.03757 0.00045 -0.00130 0.07949 0.07812 0.04056 D11 0.83568 -0.00034 -0.00426 -0.02171 -0.02618 0.80950 D12 3.04674 -0.00131 -0.01363 -0.08089 -0.09454 2.95220 D13 -1.20773 -0.00082 -0.01173 -0.06873 -0.08084 -1.28857 D14 -1.27283 0.00001 -0.00886 -0.01638 -0.02523 -1.29807 D15 0.93822 -0.00096 -0.01823 -0.07556 -0.09359 0.84463 D16 2.96694 -0.00047 -0.01633 -0.06340 -0.07989 2.88705 D17 2.95823 0.00000 -0.00521 -0.00581 -0.01074 2.94748 D18 -1.11390 -0.00097 -0.01458 -0.06499 -0.07910 -1.19301 D19 0.91481 -0.00048 -0.01268 -0.05282 -0.06540 0.84942 D20 -0.64427 -0.00016 0.01323 0.10306 0.11632 -0.52795 D21 2.54762 -0.00025 0.02426 0.08231 0.10619 2.65380 D22 -2.85286 0.00145 0.02326 0.16536 0.18863 -2.66423 D23 0.33903 0.00136 0.03429 0.14461 0.17849 0.51752 D24 1.39011 0.00174 0.02104 0.16138 0.18254 1.57264 D25 -1.70119 0.00165 0.03207 0.14063 0.17240 -1.52879 D26 0.10038 -0.00098 -0.00837 -0.16678 -0.17568 -0.07530 D27 -3.07020 -0.00052 0.00018 -0.07818 -0.07921 3.13377 D28 -3.09283 -0.00080 -0.01971 -0.14475 -0.16468 3.02567 D29 0.01977 -0.00034 -0.01116 -0.05615 -0.06821 -0.04844 D30 0.23738 0.00173 -0.00450 0.16040 0.15495 0.39233 D31 -2.88610 -0.00046 0.02568 -0.00658 0.01946 -2.86663 D32 -2.87623 0.00133 -0.01263 0.07522 0.06087 -2.81535 D33 0.28349 -0.00086 0.01755 -0.09175 -0.07462 0.20887 Item Value Threshold Converged? Maximum Force 0.010485 0.000015 NO RMS Force 0.001720 0.000010 NO Maximum Displacement 0.198426 0.000060 NO RMS Displacement 0.058334 0.000040 NO Predicted change in Energy=-2.223030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374871 -0.825178 0.321438 2 6 0 0.116255 -0.751972 0.046565 3 6 0 0.590498 0.706456 0.029724 4 6 0 0.034822 1.468490 1.213610 5 6 0 -1.135608 1.136127 1.730088 6 6 0 -1.954023 0.082372 1.099073 7 1 0 1.674512 0.744620 0.024559 8 1 0 0.657000 -1.298372 0.818182 9 1 0 0.351327 -1.239406 -0.895263 10 1 0 -1.943377 -1.643066 -0.088266 11 1 0 0.585617 2.306756 1.605863 12 1 0 -1.536741 1.667036 2.576728 13 1 0 -2.994052 0.000692 1.367145 14 1 0 0.252627 1.184575 -0.891664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518015 0.000000 3 C 2.508720 1.533689 0.000000 4 C 2.836215 2.509796 1.513624 0.000000 5 C 2.426573 2.822468 2.460751 1.321787 0.000000 6 C 1.328074 2.467783 2.829766 2.426921 1.475934 7 H 3.442548 2.160657 1.084697 2.150909 3.310419 8 H 2.144566 1.089197 2.155324 2.863388 3.157816 9 H 2.152140 1.086228 2.167760 3.446770 3.840130 10 H 1.077032 2.248179 3.457557 3.910235 3.418013 11 H 3.911812 3.465189 2.246152 1.076999 2.085286 12 H 3.365066 3.871140 3.454720 2.089814 1.076834 13 H 2.096977 3.461856 3.890476 3.369285 2.207885 14 H 2.856479 2.156174 1.091655 2.135469 2.967007 6 7 8 9 10 6 C 0.000000 7 H 3.841798 0.000000 8 H 2.966950 2.416399 0.000000 9 H 3.322516 2.556022 1.741495 0.000000 10 H 2.094523 4.336230 2.775323 2.465736 0.000000 11 H 3.413867 2.475173 3.690865 4.345778 4.986680 12 H 2.206524 4.204350 4.086395 4.905806 4.268996 13 H 1.077124 4.914413 3.913963 4.224677 2.433943 14 H 3.169730 1.747793 3.041729 2.425993 3.669256 11 12 13 14 11 H 0.000000 12 H 2.419963 0.000000 13 H 4.264850 2.522608 0.000000 14 H 2.758227 3.932474 4.128526 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 0.165017 1.412403 -0.064517 2 6 0 -1.159811 0.755841 0.279179 3 6 0 -1.210553 -0.675559 -0.269201 4 6 0 0.069099 -1.420038 0.045921 5 6 0 1.213451 -0.765960 0.144721 6 6 0 1.270144 0.680236 -0.144561 7 1 0 -2.068464 -1.199401 0.138410 8 1 0 -1.286020 0.732581 1.360789 9 1 0 -1.985461 1.342905 -0.112673 10 1 0 0.200556 2.480195 -0.200736 11 1 0 0.042634 -2.491521 0.151520 12 1 0 2.128321 -1.284899 0.375560 13 1 0 2.229747 1.140607 -0.310141 14 1 0 -1.345388 -0.642006 -1.351977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1105609 5.0966791 2.7288687 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 220.0207220272 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= 0.985432 0.001123 -0.003503 0.170032 Ang= 19.58 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=17023211. 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) = -231.830630680 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 0.000531306 0.002733915 0.001220030 2 6 -0.004037734 0.001438963 -0.001855838 3 6 -0.001936245 0.000694834 -0.001110720 4 6 0.004274064 -0.000550904 -0.000529076 5 6 -0.007495642 0.005162666 -0.004025073 6 6 0.006431750 -0.011525571 0.007929617 7 1 0.000324080 0.000395468 0.000054821 8 1 -0.001147628 -0.000768394 0.001204951 9 1 0.000239485 0.001302761 0.000102226 10 1 0.000557119 0.000672927 -0.000782579 11 1 0.002121003 -0.002279431 0.000809213 12 1 -0.000912702 0.000467894 -0.001258368 13 1 0.000121128 0.002084871 -0.002309076 14 1 0.000930017 0.000170000 0.000549871 ------------------------------------------------------------------- Cartesian Forces: Max 0.011525571 RMS 0.003170332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004338998 RMS 0.001483584 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= -1.48D-04 DEPred=-2.22D-03 R= 6.64D-02 Trust test= 6.64D-02 RLast= 5.80D-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 0.00652 0.00676 0.00876 Eigenvalues --- 0.01566 0.02590 0.03368 0.04410 0.05641 Eigenvalues --- 0.06144 0.09038 0.09091 0.09255 0.11388 Eigenvalues --- 0.15222 0.15870 0.15913 0.16028 0.19959 Eigenvalues --- 0.20712 0.22040 0.27544 0.29304 0.29520 Eigenvalues --- 0.30060 0.31240 0.31359 0.31391 0.31421 Eigenvalues --- 0.31453 0.31461 0.31467 0.31536 0.34306 Eigenvalues --- 0.69158 RFO step: Lambda=-1.05372503D-03 EMin= 5.64297056D-03 Quartic linear search produced a step of -0.47702. Iteration 1 RMS(Cart)= 0.03222379 RMS(Int)= 0.00104403 Iteration 2 RMS(Cart)= 0.00124394 RMS(Int)= 0.00044251 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00044251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86863 -0.00389 -0.00494 -0.00553 -0.01053 2.85811 R2 2.50970 -0.00398 -0.00484 0.01130 0.00663 2.51632 R3 2.03530 -0.00051 0.00025 -0.00158 -0.00133 2.03397 R4 2.89825 -0.00055 -0.00337 0.00085 -0.00274 2.89551 R5 2.05828 0.00067 0.00263 -0.00233 0.00030 2.05859 R6 2.05267 -0.00062 0.00012 -0.00202 -0.00190 2.05078 R7 2.86034 -0.00176 -0.00292 0.00168 -0.00139 2.85895 R8 2.04978 0.00034 -0.00040 0.00139 0.00099 2.05077 R9 2.06293 -0.00068 0.00136 -0.00402 -0.00266 2.06026 R10 2.49782 0.00404 0.01023 -0.01752 -0.00721 2.49060 R11 2.03523 -0.00039 -0.00004 -0.00211 -0.00215 2.03309 R12 2.78911 -0.00042 -0.00006 -0.00129 -0.00112 2.78799 R13 2.03492 -0.00042 -0.00008 -0.00088 -0.00095 2.03397 R14 2.03547 -0.00085 0.00064 -0.00379 -0.00316 2.03231 A1 2.09605 -0.00009 0.00510 -0.00132 0.00366 2.09971 A2 2.07857 -0.00052 -0.00284 -0.00384 -0.00662 2.07196 A3 2.10771 0.00063 -0.00230 0.00502 0.00276 2.11048 A4 1.93006 0.00218 -0.00597 0.01796 0.01168 1.94174 A5 1.91261 -0.00225 -0.00767 -0.00925 -0.01696 1.89565 A6 1.92617 0.00042 0.00446 0.00116 0.00597 1.93214 A7 1.90848 0.00047 0.02140 -0.02853 -0.00698 1.90150 A8 1.92867 -0.00163 -0.01373 0.01603 0.00218 1.93085 A9 1.85636 0.00071 0.00205 0.00127 0.00316 1.85952 A10 1.93546 -0.00030 0.00377 0.00267 0.00667 1.94213 A11 1.92041 0.00029 0.01664 -0.02516 -0.00804 1.91237 A12 1.90715 0.00055 -0.02142 0.03416 0.01283 1.91999 A13 1.93146 0.00001 0.01352 -0.01912 -0.00489 1.92657 A14 1.90290 -0.00019 -0.01232 0.00977 -0.00253 1.90038 A15 1.86490 -0.00035 -0.00256 -0.00132 -0.00425 1.86065 A16 2.09914 -0.00094 -0.01085 0.01791 0.00678 2.10592 A17 2.08171 -0.00094 -0.00047 -0.00568 -0.00606 2.07565 A18 2.10163 0.00187 0.01111 -0.01261 -0.00139 2.10024 A19 2.09842 -0.00046 0.00198 0.00154 0.00350 2.10192 A20 2.10958 0.00079 0.00536 -0.00602 -0.00086 2.10872 A21 2.07326 -0.00019 -0.00659 0.00608 -0.00073 2.07253 A22 2.09026 0.00149 0.00629 0.00977 0.01439 2.10465 A23 2.11177 -0.00010 -0.00396 0.00669 0.00080 2.11257 A24 2.07504 -0.00097 0.00052 -0.00801 -0.00942 2.06562 D1 -0.56324 0.00013 -0.00088 0.02413 0.02310 -0.54014 D2 1.54187 0.00065 0.01692 -0.00590 0.01081 1.55267 D3 -2.70268 0.00042 0.01741 -0.00918 0.00802 -2.69466 D4 2.62234 -0.00049 0.00024 0.02753 0.02778 2.65013 D5 -1.55574 0.00003 0.01804 -0.00250 0.01549 -1.54025 D6 0.48290 -0.00020 0.01853 -0.00578 0.01270 0.49560 D7 -0.03460 0.00185 0.02986 0.02796 0.05814 0.02354 D8 -3.05630 -0.00213 -0.03612 -0.05413 -0.09029 3.13660 D9 3.06226 0.00245 0.02870 0.02427 0.05311 3.11537 D10 0.04056 -0.00153 -0.03727 -0.05782 -0.09532 -0.05476 D11 0.80950 -0.00089 0.01249 -0.05034 -0.03803 0.77147 D12 2.95220 -0.00088 0.04510 -0.09009 -0.04525 2.90694 D13 -1.28857 -0.00082 0.03856 -0.08617 -0.04758 -1.33615 D14 -1.29807 0.00022 0.01204 -0.03178 -0.01980 -1.31787 D15 0.84463 0.00023 0.04464 -0.07153 -0.02703 0.81760 D16 2.88705 0.00029 0.03811 -0.06762 -0.02936 2.85770 D17 2.94748 0.00002 0.00513 -0.02565 -0.02075 2.92673 D18 -1.19301 0.00003 0.03773 -0.06540 -0.02798 -1.22098 D19 0.84942 0.00009 0.03120 -0.06149 -0.03031 0.81911 D20 -0.52795 0.00002 -0.05549 0.02058 -0.03497 -0.56291 D21 2.65380 -0.00006 -0.05065 0.03161 -0.01892 2.63488 D22 -2.66423 -0.00015 -0.08998 0.06399 -0.02593 -2.69016 D23 0.51752 -0.00022 -0.08514 0.07502 -0.00988 0.50763 D24 1.57264 0.00039 -0.08707 0.07085 -0.01645 1.55619 D25 -1.52879 0.00032 -0.08224 0.08188 -0.00041 -1.52920 D26 -0.07530 0.00376 0.08380 0.03712 0.12104 0.04573 D27 3.13377 0.00134 0.03778 0.00892 0.04717 -3.10224 D28 3.02567 0.00377 0.07856 0.02613 0.10466 3.13033 D29 -0.04844 0.00135 0.03254 -0.00206 0.03080 -0.01764 D30 0.39233 -0.00434 -0.07392 -0.06413 -0.13755 0.25478 D31 -2.86663 -0.00039 -0.00928 0.01721 0.00760 -2.85903 D32 -2.81535 -0.00193 -0.02904 -0.03698 -0.06521 -2.88056 D33 0.20887 0.00202 0.03559 0.04436 0.07994 0.28881 Item Value Threshold Converged? Maximum Force 0.004339 0.000015 NO RMS Force 0.001484 0.000010 NO Maximum Displacement 0.105064 0.000060 NO RMS Displacement 0.032052 0.000040 NO Predicted change in Energy=-1.338668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366541 -0.842111 0.339474 2 6 0 0.109940 -0.749081 0.025091 3 6 0 0.589048 0.706299 0.033759 4 6 0 0.033581 1.460038 1.222108 5 6 0 -1.154570 1.164393 1.709901 6 6 0 -1.940584 0.053095 1.140841 7 1 0 1.673926 0.731811 0.043447 8 1 0 0.662029 -1.307726 0.779950 9 1 0 0.329451 -1.218205 -0.928558 10 1 0 -1.929113 -1.668486 -0.059397 11 1 0 0.601008 2.277320 1.631444 12 1 0 -1.567574 1.722634 2.532265 13 1 0 -2.990325 0.000881 1.368695 14 1 0 0.273712 1.208268 -0.881240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512444 0.000000 3 C 2.513038 1.532237 0.000000 4 C 2.835361 2.513739 1.512891 0.000000 5 C 2.439069 2.845866 2.461606 1.317971 0.000000 6 C 1.331581 2.468407 2.837489 2.425575 1.475341 7 H 3.436466 2.153934 1.085221 2.147159 3.311281 8 H 2.127419 1.089357 2.149051 2.872450 3.205653 9 H 2.150754 1.085224 2.167294 3.447592 3.852344 10 H 1.076328 2.238344 3.462574 3.909231 3.428635 11 H 3.907849 3.461303 2.240725 1.075862 2.080099 12 H 3.380334 3.899917 3.453475 2.085465 1.076331 13 H 2.099192 3.461121 3.884788 3.360749 2.200041 14 H 2.895621 2.163209 1.090245 2.131930 2.959041 6 7 8 9 10 6 C 0.000000 7 H 3.837918 0.000000 8 H 2.958998 2.392923 0.000000 9 H 3.324406 2.560268 1.742878 0.000000 10 H 2.098701 4.330577 2.747484 2.461566 0.000000 11 H 3.412851 2.462009 3.685284 4.341204 4.982955 12 H 2.205120 4.205148 4.150279 4.921843 4.283353 13 H 1.075454 4.903650 3.924126 4.217162 2.439755 14 H 3.213462 1.744322 3.039830 2.427574 3.715317 11 12 13 14 11 H 0.000000 12 H 2.412862 0.000000 13 H 4.260151 2.518442 0.000000 14 H 2.750196 3.912407 4.144144 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 -0.191264 1.411740 -0.056092 2 6 0 -1.319317 0.452489 0.251834 3 6 0 -1.005108 -0.957098 -0.260111 4 6 0 0.417890 -1.354757 0.065130 5 6 0 1.375652 -0.450324 0.106852 6 6 0 1.066085 0.976282 -0.106676 7 1 0 -1.703936 -1.665365 0.173135 8 1 0 -1.457928 0.413916 1.331648 9 1 0 -2.253708 0.811938 -0.166996 10 1 0 -0.420943 2.455066 -0.187247 11 1 0 0.646916 -2.395820 0.210784 12 1 0 2.395006 -0.735192 0.302442 13 1 0 1.876757 1.647067 -0.329068 14 1 0 -1.145794 -1.001606 -1.340324 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1202803 5.0861437 2.7124011 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 219.9651285754 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= 0.992241 0.001718 0.000516 -0.124319 Ang= 14.28 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) = -231.831563473 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 -0.002753570 0.006076473 0.005839584 2 6 -0.001509504 0.000456173 0.001754705 3 6 0.001741807 -0.000603087 0.001082099 4 6 0.006401777 0.002812059 -0.004135379 5 6 -0.006141607 -0.003953316 0.003406507 6 6 0.002121443 -0.003602465 -0.007900857 7 1 0.000189159 0.000441454 -0.000443717 8 1 0.000320062 -0.001321176 0.000166178 9 1 0.000024295 0.000851083 -0.000306559 10 1 -0.000427562 0.000472151 -0.000263806 11 1 0.001062039 0.000400505 -0.000740344 12 1 -0.000707064 -0.000212627 -0.000279332 13 1 -0.000149712 -0.001848483 0.001654238 14 1 -0.000171563 0.000031254 0.000166682 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900857 RMS 0.002725006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008864132 RMS 0.001635996 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= -9.33D-04 DEPred=-1.34D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.0182D+00 9.3805D-01 Trust test= 6.97D-01 RLast= 3.13D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00601 0.00607 0.00672 0.00865 Eigenvalues --- 0.01909 0.02991 0.03728 0.04333 0.05641 Eigenvalues --- 0.06116 0.09060 0.09118 0.09337 0.11433 Eigenvalues --- 0.15150 0.15946 0.16012 0.16163 0.19833 Eigenvalues --- 0.20648 0.22105 0.27564 0.29445 0.29585 Eigenvalues --- 0.30171 0.31061 0.31342 0.31381 0.31404 Eigenvalues --- 0.31441 0.31456 0.31462 0.31473 0.48148 Eigenvalues --- 0.68973 RFO step: Lambda=-5.00012522D-04 EMin= 4.96840387D-03 Quartic linear search produced a step of -0.21749. Iteration 1 RMS(Cart)= 0.01716356 RMS(Int)= 0.00024807 Iteration 2 RMS(Cart)= 0.00022563 RMS(Int)= 0.00011419 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85811 0.00039 0.00229 -0.00585 -0.00363 2.85448 R2 2.51632 -0.00886 -0.00144 -0.01445 -0.01591 2.50042 R3 2.03397 -0.00004 0.00029 -0.00042 -0.00013 2.03384 R4 2.89551 0.00010 0.00060 -0.00044 0.00012 2.89563 R5 2.05859 0.00095 -0.00007 0.00232 0.00225 2.06084 R6 2.05078 -0.00009 0.00041 -0.00080 -0.00038 2.05039 R7 2.85895 -0.00168 0.00030 -0.00280 -0.00248 2.85646 R8 2.05077 0.00020 -0.00022 0.00134 0.00112 2.05189 R9 2.06026 -0.00008 0.00058 -0.00115 -0.00057 2.05970 R10 2.49060 0.00865 0.00157 0.01520 0.01683 2.50744 R11 2.03309 0.00058 0.00047 0.00040 0.00086 2.03395 R12 2.78799 -0.00003 0.00024 -0.00117 -0.00088 2.78711 R13 2.03397 -0.00005 0.00021 -0.00012 0.00008 2.03406 R14 2.03231 0.00059 0.00069 0.00008 0.00077 2.03308 A1 2.09971 0.00189 -0.00080 0.00455 0.00378 2.10348 A2 2.07196 -0.00056 0.00144 -0.00357 -0.00215 2.06981 A3 2.11048 -0.00132 -0.00060 -0.00083 -0.00145 2.10903 A4 1.94174 0.00114 -0.00254 0.01059 0.00807 1.94982 A5 1.89565 -0.00048 0.00369 -0.00940 -0.00577 1.88988 A6 1.93214 -0.00018 -0.00130 0.00090 -0.00036 1.93179 A7 1.90150 0.00072 0.00152 0.00348 0.00501 1.90651 A8 1.93085 -0.00131 -0.00047 -0.00723 -0.00770 1.92315 A9 1.85952 0.00011 -0.00069 0.00120 0.00051 1.86003 A10 1.94213 -0.00106 -0.00145 0.00473 0.00339 1.94552 A11 1.91237 0.00109 0.00175 0.00228 0.00395 1.91632 A12 1.91999 -0.00025 -0.00279 0.00165 -0.00114 1.91885 A13 1.92657 0.00039 0.00106 0.00137 0.00239 1.92896 A14 1.90038 0.00013 0.00055 -0.00698 -0.00646 1.89392 A15 1.86065 -0.00028 0.00092 -0.00345 -0.00251 1.85814 A16 2.10592 -0.00177 -0.00147 0.00022 -0.00106 2.10486 A17 2.07565 -0.00033 0.00132 -0.00582 -0.00460 2.07105 A18 2.10024 0.00212 0.00030 0.00572 0.00593 2.10617 A19 2.10192 0.00005 -0.00076 0.00186 0.00145 2.10337 A20 2.10872 0.00069 0.00019 0.00235 0.00256 2.11128 A21 2.07253 -0.00074 0.00016 -0.00421 -0.00403 2.06850 A22 2.10465 -0.00018 -0.00313 0.00306 0.00053 2.10518 A23 2.11257 -0.00050 -0.00017 -0.00009 0.00013 2.11270 A24 2.06562 0.00071 0.00205 -0.00281 -0.00036 2.06526 D1 -0.54014 -0.00079 -0.00502 0.00802 0.00296 -0.53718 D2 1.55267 0.00048 -0.00235 0.01277 0.01038 1.56305 D3 -2.69466 0.00022 -0.00174 0.00916 0.00740 -2.68726 D4 2.65013 -0.00073 -0.00604 0.00458 -0.00148 2.64864 D5 -1.54025 0.00054 -0.00337 0.00932 0.00594 -1.53431 D6 0.49560 0.00028 -0.00276 0.00572 0.00295 0.49856 D7 0.02354 0.00000 -0.01264 0.02068 0.00798 0.03152 D8 3.13660 0.00118 0.01964 0.02758 0.04728 -3.09931 D9 3.11537 -0.00003 -0.01155 0.02413 0.01251 3.12788 D10 -0.05476 0.00115 0.02073 0.03103 0.05181 -0.00295 D11 0.77147 -0.00009 0.00827 -0.03058 -0.02232 0.74915 D12 2.90694 0.00044 0.00984 -0.02412 -0.01427 2.89268 D13 -1.33615 0.00061 0.01035 -0.02601 -0.01566 -1.35181 D14 -1.31787 -0.00066 0.00431 -0.02772 -0.02345 -1.34133 D15 0.81760 -0.00012 0.00588 -0.02127 -0.01540 0.80221 D16 2.85770 0.00004 0.00639 -0.02315 -0.01679 2.84091 D17 2.92673 -0.00046 0.00451 -0.02709 -0.02260 2.90413 D18 -1.22098 0.00008 0.00608 -0.02063 -0.01455 -1.23553 D19 0.81911 0.00024 0.00659 -0.02252 -0.01594 0.80317 D20 -0.56291 0.00124 0.00760 0.02634 0.03389 -0.52902 D21 2.63488 0.00077 0.00412 0.02370 0.02781 2.66269 D22 -2.69016 0.00030 0.00564 0.01928 0.02486 -2.66530 D23 0.50763 -0.00017 0.00215 0.01665 0.01878 0.52642 D24 1.55619 0.00034 0.00358 0.02678 0.03033 1.58652 D25 -1.52920 -0.00013 0.00009 0.02414 0.02425 -1.50495 D26 0.04573 -0.00050 -0.02632 0.00575 -0.02059 0.02514 D27 -3.10224 -0.00032 -0.01026 0.00594 -0.00429 -3.10653 D28 3.13033 -0.00010 -0.02276 0.00805 -0.01474 3.11560 D29 -0.01764 0.00008 -0.00670 0.00824 0.00157 -0.01608 D30 0.25478 0.00032 0.02992 -0.03038 -0.00048 0.25429 D31 -2.85903 -0.00080 -0.00165 -0.03714 -0.03874 -2.89777 D32 -2.88056 0.00014 0.01418 -0.03059 -0.01642 -2.89698 D33 0.28881 -0.00099 -0.01739 -0.03735 -0.05467 0.23414 Item Value Threshold Converged? Maximum Force 0.008864 0.000015 NO RMS Force 0.001636 0.000010 NO Maximum Displacement 0.063835 0.000060 NO RMS Displacement 0.017152 0.000040 NO Predicted change in Energy=-3.307078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370151 -0.836301 0.339988 2 6 0 0.104181 -0.746190 0.023907 3 6 0 0.599857 0.703638 0.039787 4 6 0 0.034134 1.468918 1.214165 5 6 0 -1.158586 1.162800 1.708450 6 6 0 -1.941027 0.048867 1.140826 7 1 0 1.685316 0.720966 0.061450 8 1 0 0.650352 -1.320832 0.772757 9 1 0 0.319155 -1.204928 -0.935580 10 1 0 -1.934720 -1.657665 -0.066164 11 1 0 0.596973 2.296244 1.610658 12 1 0 -1.580988 1.724414 2.523773 13 1 0 -2.981639 -0.029516 1.402475 14 1 0 0.301131 1.208716 -0.878710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510524 0.000000 3 C 2.518425 1.532301 0.000000 4 C 2.837293 2.515616 1.511576 0.000000 5 C 2.431841 2.841920 2.467263 1.326878 0.000000 6 C 1.323164 2.462214 2.845541 2.433759 1.474876 7 H 3.440719 2.157301 1.085814 2.148159 3.315962 8 H 2.122379 1.090547 2.153665 2.890894 3.211885 9 H 2.148654 1.085020 2.161656 3.442687 3.844574 10 H 1.076261 2.235177 3.465697 3.910390 3.421500 11 H 3.911140 3.466558 2.236971 1.076319 2.091947 12 H 3.372036 3.897821 3.459517 2.094986 1.076376 13 H 2.092050 3.454903 3.901480 3.372780 2.199718 14 H 2.908695 2.162213 1.089944 2.125823 2.970906 6 7 8 9 10 6 C 0.000000 7 H 3.842803 0.000000 8 H 2.954115 2.397092 0.000000 9 H 3.315401 2.563111 1.744002 0.000000 10 H 2.090243 4.333456 2.738584 2.457805 0.000000 11 H 3.422409 2.462932 3.713242 4.338054 4.985438 12 H 2.202187 4.211731 4.161545 4.915151 4.274501 13 H 1.075861 4.913455 3.905816 4.212283 2.429775 14 H 3.232808 1.742920 3.041039 2.414382 3.724970 11 12 13 14 11 H 0.000000 12 H 2.429873 0.000000 13 H 4.273050 2.509064 0.000000 14 H 2.732616 3.922398 4.184926 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 0.221198 1.404927 -0.061732 2 6 0 -1.132190 0.809559 0.247393 3 6 0 -1.241650 -0.636707 -0.246854 4 6 0 0.013217 -1.422181 0.058437 5 6 0 1.193445 -0.817741 0.106599 6 6 0 1.298509 0.637971 -0.105817 7 1 0 -2.107904 -1.113929 0.201314 8 1 0 -1.276994 0.831860 1.328054 9 1 0 -1.923988 1.413453 -0.183465 10 1 0 0.295430 2.469188 -0.203768 11 1 0 -0.063749 -2.487727 0.189395 12 1 0 2.094668 -1.376402 0.291748 13 1 0 2.272041 1.058553 -0.286986 14 1 0 -1.404672 -0.649965 -1.324456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1091787 5.0963182 2.7068741 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 219.9276502401 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= 0.989668 0.000993 -0.000623 0.143376 Ang= 16.49 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) = -231.831856082 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 0.000128215 -0.000240629 -0.001356902 2 6 0.000279182 -0.000156016 0.000718102 3 6 0.000394588 0.000320910 0.000625004 4 6 -0.003069277 -0.000772201 0.001321716 5 6 0.003222201 0.000391960 -0.000900303 6 6 -0.000875329 0.001134554 0.001061813 7 1 -0.000288238 0.000093958 -0.000098403 8 1 0.000261325 -0.000479040 -0.000477855 9 1 0.000148217 0.000176869 -0.000200319 10 1 -0.000013792 -0.000381961 0.000377072 11 1 0.000168987 0.000086400 -0.000107635 12 1 0.000033025 0.000145878 -0.000313269 13 1 -0.000347150 -0.000202119 -0.000151136 14 1 -0.000041953 -0.000118563 -0.000497884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222201 RMS 0.000860502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907360 RMS 0.000437816 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= -2.93D-04 DEPred=-3.31D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.0182D+00 4.1466D-01 Trust test= 8.85D-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 --- 0.00419 0.00596 0.00620 0.00677 0.00928 Eigenvalues --- 0.01871 0.03024 0.03773 0.04337 0.05630 Eigenvalues --- 0.06132 0.09141 0.09188 0.09382 0.11558 Eigenvalues --- 0.15086 0.15943 0.16018 0.16179 0.19920 Eigenvalues --- 0.20798 0.22225 0.27581 0.29592 0.29801 Eigenvalues --- 0.30194 0.31277 0.31365 0.31373 0.31428 Eigenvalues --- 0.31451 0.31461 0.31466 0.31757 0.57129 Eigenvalues --- 0.69231 RFO step: Lambda=-6.35384517D-05 EMin= 4.19325264D-03 Quartic linear search produced a step of -0.09598. Iteration 1 RMS(Cart)= 0.00775190 RMS(Int)= 0.00006107 Iteration 2 RMS(Cart)= 0.00005656 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85448 0.00041 0.00035 0.00047 0.00082 2.85530 R2 2.50042 0.00134 0.00153 0.00057 0.00210 2.50251 R3 2.03384 0.00016 0.00001 0.00046 0.00047 2.03431 R4 2.89563 0.00012 -0.00001 0.00036 0.00034 2.89597 R5 2.06084 0.00006 -0.00022 0.00093 0.00072 2.06155 R6 2.05039 0.00013 0.00004 0.00035 0.00039 2.05078 R7 2.85646 0.00012 0.00024 -0.00100 -0.00075 2.85571 R8 2.05189 -0.00029 -0.00011 -0.00047 -0.00058 2.05131 R9 2.05970 0.00038 0.00005 0.00109 0.00115 2.06084 R10 2.50744 -0.00291 -0.00162 -0.00276 -0.00437 2.50307 R11 2.03395 0.00012 -0.00008 0.00068 0.00060 2.03455 R12 2.78711 0.00027 0.00008 0.00039 0.00048 2.78759 R13 2.03406 -0.00017 -0.00001 -0.00042 -0.00043 2.03363 R14 2.03308 0.00031 -0.00007 0.00117 0.00110 2.03418 A1 2.10348 -0.00022 -0.00036 0.00111 0.00072 2.10421 A2 2.06981 0.00015 0.00021 -0.00082 -0.00066 2.06915 A3 2.10903 0.00006 0.00014 -0.00090 -0.00081 2.10822 A4 1.94982 -0.00051 -0.00077 0.00096 0.00018 1.94999 A5 1.88988 0.00023 0.00055 0.00288 0.00342 1.89331 A6 1.93179 0.00028 0.00003 -0.00107 -0.00105 1.93074 A7 1.90651 0.00029 -0.00048 0.00552 0.00502 1.91153 A8 1.92315 -0.00003 0.00074 -0.00589 -0.00515 1.91800 A9 1.86003 -0.00024 -0.00005 -0.00225 -0.00229 1.85774 A10 1.94552 0.00017 -0.00033 0.00223 0.00192 1.94744 A11 1.91632 -0.00004 -0.00038 0.00183 0.00145 1.91776 A12 1.91885 -0.00022 0.00011 -0.00339 -0.00328 1.91556 A13 1.92896 -0.00001 -0.00023 0.00156 0.00131 1.93028 A14 1.89392 0.00011 0.00062 -0.00069 -0.00007 1.89385 A15 1.85814 -0.00002 0.00024 -0.00181 -0.00157 1.85657 A16 2.10486 0.00044 0.00010 0.00143 0.00155 2.10641 A17 2.07105 -0.00040 0.00044 -0.00388 -0.00346 2.06759 A18 2.10617 -0.00005 -0.00057 0.00218 0.00159 2.10776 A19 2.10337 0.00042 -0.00014 0.00168 0.00151 2.10487 A20 2.11128 -0.00032 -0.00025 -0.00070 -0.00102 2.11026 A21 2.06850 -0.00011 0.00039 -0.00117 -0.00085 2.06765 A22 2.10518 -0.00038 -0.00005 -0.00093 -0.00094 2.10423 A23 2.11270 -0.00009 -0.00001 -0.00164 -0.00164 2.11106 A24 2.06526 0.00048 0.00004 0.00257 0.00261 2.06787 D1 -0.53718 0.00000 -0.00028 0.00211 0.00183 -0.53535 D2 1.56305 0.00020 -0.00100 0.01143 0.01044 1.57349 D3 -2.68726 0.00020 -0.00071 0.00981 0.00910 -2.67817 D4 2.64864 0.00015 0.00014 0.01783 0.01797 2.66661 D5 -1.53431 0.00035 -0.00057 0.02715 0.02658 -1.50773 D6 0.49856 0.00035 -0.00028 0.02552 0.02524 0.52380 D7 0.03152 0.00020 -0.00077 0.00569 0.00492 0.03644 D8 -3.09931 0.00006 -0.00454 0.00590 0.00136 -3.09795 D9 3.12788 0.00004 -0.00120 -0.01038 -0.01158 3.11630 D10 -0.00295 -0.00010 -0.00497 -0.01017 -0.01514 -0.01809 D11 0.74915 0.00000 0.00214 -0.00890 -0.00675 0.74240 D12 2.89268 0.00007 0.00137 -0.00411 -0.00274 2.88994 D13 -1.35181 -0.00010 0.00150 -0.00722 -0.00571 -1.35752 D14 -1.34133 -0.00017 0.00225 -0.01672 -0.01447 -1.35579 D15 0.80221 -0.00009 0.00148 -0.01194 -0.01046 0.79175 D16 2.84091 -0.00027 0.00161 -0.01504 -0.01344 2.82747 D17 2.90413 -0.00002 0.00217 -0.01384 -0.01166 2.89246 D18 -1.23553 0.00005 0.00140 -0.00906 -0.00765 -1.24318 D19 0.80317 -0.00012 0.00153 -0.01217 -0.01063 0.79254 D20 -0.52902 -0.00012 -0.00325 0.00869 0.00545 -0.52357 D21 2.66269 -0.00002 -0.00267 0.01497 0.01229 2.67498 D22 -2.66530 -0.00018 -0.00239 0.00371 0.00133 -2.66396 D23 0.52642 -0.00008 -0.00180 0.00998 0.00818 0.53459 D24 1.58652 -0.00022 -0.00291 0.00542 0.00252 1.58904 D25 -1.50495 -0.00012 -0.00233 0.01170 0.00937 -1.49559 D26 0.02514 -0.00020 0.00198 -0.00200 -0.00001 0.02513 D27 -3.10653 0.00013 0.00041 0.02061 0.02102 -3.08551 D28 3.11560 -0.00031 0.00141 -0.00857 -0.00716 3.10844 D29 -0.01608 0.00002 -0.00015 0.01403 0.01387 -0.00220 D30 0.25429 0.00008 0.00005 -0.00588 -0.00584 0.24846 D31 -2.89777 0.00022 0.00372 -0.00611 -0.00239 -2.90017 D32 -2.89698 -0.00024 0.00158 -0.02793 -0.02636 -2.92334 D33 0.23414 -0.00011 0.00525 -0.02817 -0.02292 0.21122 Item Value Threshold Converged? Maximum Force 0.002907 0.000015 NO RMS Force 0.000438 0.000010 NO Maximum Displacement 0.023799 0.000060 NO RMS Displacement 0.007752 0.000040 NO Predicted change in Energy=-3.534407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370840 -0.835538 0.339302 2 6 0 0.103679 -0.746371 0.021759 3 6 0 0.602336 0.702528 0.044842 4 6 0 0.033810 1.467386 1.217628 5 6 0 -1.157201 1.162173 1.710390 6 6 0 -1.940835 0.047811 1.144597 7 1 0 1.687469 0.719113 0.068011 8 1 0 0.652467 -1.332608 0.760189 9 1 0 0.314442 -1.194088 -0.944079 10 1 0 -1.933434 -1.663290 -0.057173 11 1 0 0.594815 2.299104 1.608353 12 1 0 -1.587701 1.737008 2.511845 13 1 0 -2.981720 -0.032864 1.406849 14 1 0 0.306699 1.208768 -0.874734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510957 0.000000 3 C 2.519083 1.532482 0.000000 4 C 2.836892 2.517083 1.511177 0.000000 5 C 2.432360 2.843209 2.466028 1.324566 0.000000 6 C 1.324273 2.464047 2.847074 2.433053 1.475129 7 H 3.441481 2.158280 1.085507 2.148516 3.314492 8 H 2.125558 1.090927 2.157780 2.903782 3.225168 9 H 2.148441 1.085225 2.158241 3.440229 3.842383 10 H 1.076512 2.235352 3.469529 3.911048 3.421996 11 H 3.911556 3.468921 2.234654 1.076638 2.091072 12 H 3.374161 3.902367 3.457241 2.092126 1.076148 13 H 2.092576 3.456480 3.904013 3.373421 2.202072 14 H 2.909847 2.160436 1.090551 2.125872 2.971202 6 7 8 9 10 6 C 0.000000 7 H 3.843731 0.000000 8 H 2.962860 2.399978 0.000000 9 H 3.315291 2.563175 1.742980 0.000000 10 H 2.090974 4.336179 2.732090 2.461645 0.000000 11 H 3.422413 2.462299 3.729884 4.335425 4.986641 12 H 2.201694 4.211315 4.184398 4.914558 4.275676 13 H 1.076442 4.915209 3.913415 4.211886 2.429105 14 H 3.236808 1.742141 3.041565 2.403869 3.733004 11 12 13 14 11 H 0.000000 12 H 2.428091 0.000000 13 H 4.274375 2.509333 0.000000 14 H 2.727191 3.916211 4.190581 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 0.184604 1.410233 -0.063945 2 6 0 -1.154128 0.781033 0.244109 3 6 0 -1.224440 -0.670211 -0.243178 4 6 0 0.051577 -1.420819 0.060174 5 6 0 1.213681 -0.787007 0.107840 6 6 0 1.282856 0.671313 -0.103164 7 1 0 -2.077199 -1.169522 0.206062 8 1 0 -1.310194 0.811177 1.323393 9 1 0 -1.958978 1.358703 -0.198867 10 1 0 0.233636 2.477687 -0.194385 11 1 0 0.001479 -2.489185 0.183589 12 1 0 2.130698 -1.325522 0.272694 13 1 0 2.245246 1.118936 -0.282516 14 1 0 -1.389590 -0.689527 -1.320979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1066209 5.0973478 2.7043714 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 219.9010670996 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= 0.999915 0.000389 0.000260 -0.013017 Ang= 1.49 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) = -231.831878451 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 0.000131668 -0.000394791 0.000702996 2 6 0.000292105 -0.000259671 -0.000218034 3 6 0.000113066 0.000012907 0.000487163 4 6 -0.000081376 0.000219098 -0.000007096 5 6 -0.000357652 0.000803070 -0.000858238 6 6 -0.000247042 0.000187984 -0.000224658 7 1 -0.000066766 -0.000035700 0.000039209 8 1 -0.000131487 0.000011212 -0.000326514 9 1 0.000001442 -0.000099015 -0.000082261 10 1 -0.000034146 0.000120746 -0.000129446 11 1 -0.000111708 -0.000053454 0.000057088 12 1 0.000325716 -0.000402587 0.000510631 13 1 0.000206204 -0.000045339 0.000039440 14 1 -0.000040025 -0.000064460 0.000009720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858238 RMS 0.000293126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386401 RMS 0.000135939 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= -2.24D-05 DEPred=-3.53D-05 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 2.0182D+00 2.2421D-01 Trust test= 6.33D-01 RLast= 7.47D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00321 0.00598 0.00621 0.00749 0.01631 Eigenvalues --- 0.01770 0.03091 0.03584 0.04479 0.05617 Eigenvalues --- 0.06128 0.09159 0.09185 0.09370 0.11405 Eigenvalues --- 0.15186 0.15932 0.16003 0.16062 0.20319 Eigenvalues --- 0.20747 0.22254 0.27659 0.29591 0.29653 Eigenvalues --- 0.30204 0.31250 0.31348 0.31384 0.31438 Eigenvalues --- 0.31455 0.31457 0.31483 0.31846 0.56771 Eigenvalues --- 0.68554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.63701529D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73309 0.26691 Iteration 1 RMS(Cart)= 0.00770181 RMS(Int)= 0.00004972 Iteration 2 RMS(Cart)= 0.00005109 RMS(Int)= 0.00002629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85530 0.00011 -0.00022 0.00170 0.00146 2.85676 R2 2.50251 0.00013 -0.00056 0.00054 -0.00002 2.50250 R3 2.03431 -0.00003 -0.00013 0.00037 0.00025 2.03456 R4 2.89597 0.00023 -0.00009 0.00139 0.00128 2.89725 R5 2.06155 -0.00029 -0.00019 0.00001 -0.00018 2.06137 R6 2.05078 0.00011 -0.00010 0.00052 0.00042 2.05120 R7 2.85571 0.00007 0.00020 -0.00031 -0.00011 2.85560 R8 2.05131 -0.00007 0.00015 -0.00072 -0.00056 2.05075 R9 2.06084 -0.00003 -0.00031 0.00081 0.00050 2.06135 R10 2.50307 -0.00021 0.00117 -0.00336 -0.00218 2.50089 R11 2.03455 -0.00008 -0.00016 0.00044 0.00028 2.03483 R12 2.78759 0.00006 -0.00013 0.00069 0.00058 2.78817 R13 2.03363 0.00003 0.00011 -0.00034 -0.00022 2.03340 R14 2.03418 -0.00019 -0.00029 0.00078 0.00049 2.03467 A1 2.10421 0.00008 -0.00019 0.00330 0.00309 2.10730 A2 2.06915 -0.00003 0.00018 -0.00118 -0.00098 2.06817 A3 2.10822 -0.00004 0.00022 -0.00209 -0.00185 2.10637 A4 1.94999 -0.00027 -0.00005 0.00148 0.00138 1.95137 A5 1.89331 0.00001 -0.00091 0.00144 0.00054 1.89384 A6 1.93074 0.00011 0.00028 -0.00033 -0.00003 1.93071 A7 1.91153 0.00008 -0.00134 0.00561 0.00428 1.91582 A8 1.91800 0.00018 0.00138 -0.00504 -0.00365 1.91435 A9 1.85774 -0.00011 0.00061 -0.00319 -0.00259 1.85515 A10 1.94744 0.00029 -0.00051 0.00485 0.00431 1.95175 A11 1.91776 -0.00013 -0.00039 0.00170 0.00132 1.91908 A12 1.91556 -0.00009 0.00088 -0.00487 -0.00399 1.91158 A13 1.93028 -0.00001 -0.00035 0.00128 0.00093 1.93120 A14 1.89385 -0.00014 0.00002 -0.00164 -0.00161 1.89224 A15 1.85657 0.00007 0.00042 -0.00177 -0.00136 1.85521 A16 2.10641 -0.00007 -0.00041 0.00052 0.00012 2.10653 A17 2.06759 0.00016 0.00092 -0.00187 -0.00095 2.06664 A18 2.10776 -0.00008 -0.00042 0.00123 0.00080 2.10856 A19 2.10487 0.00000 -0.00040 0.00240 0.00192 2.10680 A20 2.11026 -0.00004 0.00027 -0.00039 -0.00025 2.11001 A21 2.06765 0.00005 0.00023 -0.00137 -0.00127 2.06637 A22 2.10423 0.00009 0.00025 -0.00005 0.00020 2.10444 A23 2.11106 -0.00004 0.00044 -0.00135 -0.00093 2.11013 A24 2.06787 -0.00005 -0.00070 0.00135 0.00064 2.06851 D1 -0.53535 0.00022 -0.00049 0.01644 0.01595 -0.51940 D2 1.57349 0.00016 -0.00279 0.02531 0.02252 1.59601 D3 -2.67817 0.00010 -0.00243 0.02211 0.01969 -2.65847 D4 2.66661 0.00008 -0.00480 0.01578 0.01097 2.67758 D5 -1.50773 0.00002 -0.00709 0.02465 0.01754 -1.49019 D6 0.52380 -0.00004 -0.00674 0.02145 0.01471 0.53851 D7 0.03644 0.00000 -0.00131 -0.00138 -0.00271 0.03373 D8 -3.09795 0.00008 -0.00036 0.00590 0.00552 -3.09242 D9 3.11630 0.00015 0.00309 -0.00066 0.00242 3.11872 D10 -0.01809 0.00023 0.00404 0.00662 0.01065 -0.00744 D11 0.74240 -0.00017 0.00180 -0.01706 -0.01526 0.72714 D12 2.88994 -0.00008 0.00073 -0.01088 -0.01015 2.87979 D13 -1.35752 -0.00012 0.00153 -0.01489 -0.01336 -1.37088 D14 -1.35579 -0.00007 0.00386 -0.02356 -0.01970 -1.37550 D15 0.79175 0.00002 0.00279 -0.01738 -0.01459 0.77716 D16 2.82747 -0.00002 0.00359 -0.02139 -0.01780 2.80967 D17 2.89246 -0.00009 0.00311 -0.02005 -0.01695 2.87551 D18 -1.24318 0.00000 0.00204 -0.01387 -0.01184 -1.25502 D19 0.79254 -0.00004 0.00284 -0.01788 -0.01504 0.77750 D20 -0.52357 0.00001 -0.00145 0.00393 0.00249 -0.52108 D21 2.67498 -0.00006 -0.00328 0.00620 0.00292 2.67791 D22 -2.66396 -0.00001 -0.00036 -0.00255 -0.00290 -2.66687 D23 0.53459 -0.00009 -0.00218 -0.00029 -0.00247 0.53212 D24 1.58904 -0.00001 -0.00067 -0.00017 -0.00084 1.58820 D25 -1.49559 -0.00009 -0.00250 0.00209 -0.00041 -1.49599 D26 0.02513 0.00002 0.00000 0.00994 0.00994 0.03507 D27 -3.08551 -0.00039 -0.00561 -0.01441 -0.02003 -3.10555 D28 3.10844 0.00010 0.00191 0.00752 0.00944 3.11788 D29 -0.00220 -0.00030 -0.00370 -0.01683 -0.02053 -0.02274 D30 0.24846 -0.00006 0.00156 -0.01232 -0.01076 0.23770 D31 -2.90017 -0.00013 0.00064 -0.01943 -0.01880 -2.91897 D32 -2.92334 0.00033 0.00704 0.01146 0.01850 -2.90484 D33 0.21122 0.00026 0.00612 0.00435 0.01045 0.22167 Item Value Threshold Converged? Maximum Force 0.000386 0.000015 NO RMS Force 0.000136 0.000010 NO Maximum Displacement 0.025434 0.000060 NO RMS Displacement 0.007695 0.000040 NO Predicted change in Energy=-2.550080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370335 -0.837087 0.344035 2 6 0 0.103394 -0.746904 0.019503 3 6 0 0.605574 0.701368 0.049590 4 6 0 0.031400 1.470991 1.216412 5 6 0 -1.162765 1.170976 1.701580 6 6 0 -1.942874 0.049837 1.143559 7 1 0 1.690313 0.716736 0.077607 8 1 0 0.655294 -1.343943 0.746731 9 1 0 0.308330 -1.184825 -0.952312 10 1 0 -1.932630 -1.667635 -0.047339 11 1 0 0.592814 2.302299 1.607825 12 1 0 -1.588759 1.738021 2.510797 13 1 0 -2.981791 -0.037574 1.412431 14 1 0 0.316021 1.206872 -0.872639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511731 0.000000 3 C 2.521460 1.533161 0.000000 4 C 2.837803 2.521277 1.511116 0.000000 5 C 2.432762 2.847948 2.465082 1.323415 0.000000 6 C 1.324264 2.466883 2.848833 2.433668 1.475435 7 H 3.442806 2.159614 1.085209 2.148900 3.314163 8 H 2.126556 1.090829 2.161429 2.921250 3.246828 9 H 2.149268 1.085448 2.156359 3.439973 3.841493 10 H 1.076643 2.235532 3.473334 3.912218 3.421860 11 H 3.912398 3.472743 2.234109 1.076784 2.090631 12 H 3.372498 3.904457 3.456486 2.090850 1.076031 13 H 2.092243 3.458578 3.908012 3.375427 2.202965 14 H 2.915795 2.158325 1.090817 2.124831 2.968957 6 7 8 9 10 6 C 0.000000 7 H 3.844614 0.000000 8 H 2.974991 2.401122 0.000000 9 H 3.314361 2.566427 1.741392 0.000000 10 H 2.089990 4.338957 2.726293 2.464545 0.000000 11 H 3.423279 2.461723 3.747061 4.335351 4.987766 12 H 2.201068 4.209008 4.200739 4.912749 4.273266 13 H 1.076699 4.917244 3.921497 4.211067 2.426678 14 H 3.241356 1.741230 3.040414 2.393036 3.741703 11 12 13 14 11 H 0.000000 12 H 2.427556 0.000000 13 H 4.276796 2.509917 0.000000 14 H 2.725671 3.918922 4.200685 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 0.153500 1.414273 -0.060847 2 6 0 -1.174262 0.756629 0.238956 3 6 0 -1.208861 -0.700047 -0.237995 4 6 0 0.085550 -1.420090 0.061186 5 6 0 1.232096 -0.760321 0.100715 6 6 0 1.268198 0.700573 -0.102743 7 1 0 -2.048338 -1.218040 0.214377 8 1 0 -1.345181 0.796488 1.315574 9 1 0 -1.987427 1.310766 -0.219185 10 1 0 0.180252 2.483023 -0.188196 11 1 0 0.059699 -2.489086 0.187840 12 1 0 2.159761 -1.274952 0.280815 13 1 0 2.221052 1.172689 -0.271435 14 1 0 -1.377151 -0.726994 -1.315415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013411 5.0955734 2.6992785 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 219.8275594387 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= 0.999934 0.000539 0.000352 -0.011477 Ang= 1.32 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) = -231.831885185 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 0.000195810 -0.000189573 0.000040289 2 6 0.000057237 -0.000163897 -0.000205095 3 6 -0.000513097 0.000359700 -0.000411756 4 6 0.000959573 0.000491697 -0.000841625 5 6 -0.000693767 -0.000921929 0.001444861 6 6 0.000066328 0.000151716 -0.000151644 7 1 0.000100804 -0.000126973 0.000217430 8 1 -0.000190843 0.000254896 -0.000038579 9 1 -0.000227932 -0.000183581 0.000030404 10 1 0.000184997 -0.000058732 0.000082836 11 1 -0.000160241 -0.000223174 0.000146299 12 1 -0.000215648 0.000395714 -0.000162121 13 1 0.000322092 0.000260937 -0.000298560 14 1 0.000114687 -0.000046802 0.000147261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444861 RMS 0.000407732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915865 RMS 0.000194808 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= -6.73D-06 DEPred=-2.55D-05 R= 2.64D-01 Trust test= 2.64D-01 RLast= 7.82D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00613 0.00631 0.00795 0.01595 Eigenvalues --- 0.02805 0.03090 0.03791 0.04503 0.05637 Eigenvalues --- 0.06140 0.09178 0.09203 0.09520 0.11499 Eigenvalues --- 0.15172 0.15945 0.15972 0.16256 0.20254 Eigenvalues --- 0.20756 0.22885 0.27652 0.29593 0.29819 Eigenvalues --- 0.30232 0.31286 0.31340 0.31385 0.31437 Eigenvalues --- 0.31455 0.31467 0.31492 0.33558 0.56251 Eigenvalues --- 0.70139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.75030369D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55849 0.37724 0.06426 Iteration 1 RMS(Cart)= 0.00245101 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85676 -0.00042 -0.00070 -0.00003 -0.00073 2.85603 R2 2.50250 0.00007 -0.00013 -0.00038 -0.00051 2.50199 R3 2.03456 -0.00008 -0.00014 -0.00009 -0.00023 2.03433 R4 2.89725 0.00013 -0.00059 0.00100 0.00042 2.89767 R5 2.06137 -0.00026 0.00004 -0.00059 -0.00055 2.06082 R6 2.05120 0.00000 -0.00021 0.00021 0.00000 2.05120 R7 2.85560 0.00003 0.00010 -0.00022 -0.00012 2.85548 R8 2.05075 0.00010 0.00029 -0.00017 0.00011 2.05086 R9 2.06135 -0.00018 -0.00030 -0.00004 -0.00033 2.06101 R10 2.50089 0.00092 0.00124 0.00000 0.00124 2.50213 R11 2.03483 -0.00020 -0.00016 -0.00025 -0.00041 2.03442 R12 2.78817 -0.00018 -0.00029 -0.00027 -0.00057 2.78760 R13 2.03340 0.00017 0.00013 0.00007 0.00020 2.03360 R14 2.03467 -0.00041 -0.00029 -0.00059 -0.00087 2.03379 A1 2.10730 0.00007 -0.00141 0.00135 -0.00006 2.10724 A2 2.06817 -0.00016 0.00047 -0.00076 -0.00029 2.06788 A3 2.10637 0.00009 0.00087 -0.00027 0.00059 2.10696 A4 1.95137 -0.00001 -0.00062 0.00097 0.00037 1.95174 A5 1.89384 -0.00001 -0.00046 0.00015 -0.00031 1.89354 A6 1.93071 -0.00018 0.00008 -0.00096 -0.00089 1.92982 A7 1.91582 -0.00008 -0.00221 0.00110 -0.00112 1.91470 A8 1.91435 0.00024 0.00194 -0.00027 0.00166 1.91601 A9 1.85515 0.00004 0.00129 -0.00105 0.00024 1.85539 A10 1.95175 0.00004 -0.00203 0.00182 -0.00019 1.95156 A11 1.91908 -0.00010 -0.00068 -0.00100 -0.00167 1.91741 A12 1.91158 0.00006 0.00197 -0.00042 0.00155 1.91312 A13 1.93120 -0.00008 -0.00049 -0.00058 -0.00108 1.93012 A14 1.89224 0.00002 0.00072 0.00025 0.00096 1.89320 A15 1.85521 0.00006 0.00070 -0.00016 0.00054 1.85575 A16 2.10653 -0.00002 -0.00015 0.00064 0.00047 2.10700 A17 2.06664 0.00018 0.00064 -0.00026 0.00036 2.06700 A18 2.10856 -0.00016 -0.00046 0.00015 -0.00033 2.10823 A19 2.10680 -0.00042 -0.00095 -0.00053 -0.00146 2.10534 A20 2.11001 0.00016 0.00017 -0.00002 0.00018 2.11019 A21 2.06637 0.00026 0.00062 0.00054 0.00118 2.06755 A22 2.10444 0.00028 -0.00003 0.00045 0.00042 2.10485 A23 2.11013 -0.00007 0.00051 -0.00082 -0.00030 2.10983 A24 2.06851 -0.00022 -0.00045 0.00034 -0.00011 2.06841 D1 -0.51940 0.00008 -0.00716 0.01054 0.00338 -0.51602 D2 1.59601 -0.00004 -0.01061 0.01262 0.00201 1.59802 D3 -2.65847 -0.00010 -0.00928 0.01090 0.00162 -2.65685 D4 2.67758 0.00004 -0.00600 0.00413 -0.00187 2.67571 D5 -1.49019 -0.00008 -0.00945 0.00621 -0.00324 -1.49343 D6 0.53851 -0.00014 -0.00812 0.00449 -0.00363 0.53488 D7 0.03373 -0.00026 0.00088 -0.00913 -0.00824 0.02549 D8 -3.09242 -0.00023 -0.00253 -0.00645 -0.00897 -3.10140 D9 3.11872 -0.00023 -0.00032 -0.00259 -0.00290 3.11581 D10 -0.00744 -0.00020 -0.00373 0.00009 -0.00363 -0.01107 D11 0.72714 0.00007 0.00717 -0.00788 -0.00071 0.72643 D12 2.87979 -0.00007 0.00466 -0.00807 -0.00342 2.87637 D13 -1.37088 -0.00002 0.00626 -0.00909 -0.00283 -1.37371 D14 -1.37550 0.00015 0.00963 -0.00944 0.00020 -1.37530 D15 0.77716 0.00001 0.00711 -0.00963 -0.00252 0.77464 D16 2.80967 0.00005 0.00872 -0.01065 -0.00193 2.80774 D17 2.87551 0.00000 0.00823 -0.00864 -0.00040 2.87511 D18 -1.25502 -0.00013 0.00572 -0.00883 -0.00312 -1.25813 D19 0.77750 -0.00009 0.00732 -0.00985 -0.00253 0.77497 D20 -0.52108 -0.00003 -0.00145 0.00483 0.00337 -0.51771 D21 2.67791 -0.00007 -0.00208 -0.00548 -0.00757 2.67034 D22 -2.66687 0.00012 0.00120 0.00524 0.00644 -2.66043 D23 0.53212 0.00008 0.00057 -0.00507 -0.00451 0.52762 D24 1.58820 0.00008 0.00021 0.00562 0.00583 1.59403 D25 -1.49599 0.00004 -0.00042 -0.00469 -0.00511 -1.50111 D26 0.03507 -0.00006 -0.00439 -0.00344 -0.00783 0.02725 D27 -3.10555 0.00027 0.00749 -0.00054 0.00695 -3.09859 D28 3.11788 0.00000 -0.00371 0.00711 0.00340 3.12128 D29 -0.02274 0.00032 0.00817 0.01000 0.01818 -0.00456 D30 0.23770 0.00023 0.00513 0.00560 0.01072 0.24842 D31 -2.91897 0.00021 0.00846 0.00297 0.01143 -2.90754 D32 -2.90484 -0.00008 -0.00647 0.00277 -0.00370 -2.90855 D33 0.22167 -0.00011 -0.00314 0.00015 -0.00299 0.21868 Item Value Threshold Converged? Maximum Force 0.000916 0.000015 NO RMS Force 0.000195 0.000010 NO Maximum Displacement 0.009198 0.000060 NO RMS Displacement 0.002452 0.000040 NO Predicted change in Energy=-1.311997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369372 -0.838623 0.346314 2 6 0 0.103276 -0.746583 0.019198 3 6 0 0.604223 0.702374 0.048084 4 6 0 0.030586 1.471704 1.215285 5 6 0 -1.161629 1.168418 1.704976 6 6 0 -1.942248 0.049717 1.143576 7 1 0 1.688994 0.716911 0.077572 8 1 0 0.656944 -1.341608 0.746295 9 1 0 0.306366 -1.186147 -0.952263 10 1 0 -1.931348 -1.669021 -0.045496 11 1 0 0.594528 2.299178 1.610573 12 1 0 -1.589916 1.739371 2.510365 13 1 0 -2.982202 -0.034484 1.407564 14 1 0 0.315785 1.207922 -0.874264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511347 0.000000 3 C 2.521644 1.533381 0.000000 4 C 2.837711 2.521251 1.511055 0.000000 5 C 2.432556 2.847641 2.465912 1.324069 0.000000 6 C 1.323994 2.466270 2.847908 2.432953 1.475135 7 H 3.441731 2.158639 1.085269 2.148120 3.313360 8 H 2.125778 1.090538 2.160588 2.920103 3.244457 9 H 2.148295 1.085448 2.157759 3.440710 3.841861 10 H 1.076519 2.234899 3.472951 3.911893 3.421648 11 H 3.911655 3.471378 2.234110 1.076567 2.090842 12 H 3.373100 3.905481 3.457230 2.091627 1.076136 13 H 2.091437 3.457575 3.905585 3.373792 2.202252 14 H 2.918546 2.159519 1.090642 2.125355 2.972674 6 7 8 9 10 6 C 0.000000 7 H 3.842841 0.000000 8 H 2.974797 2.397878 0.000000 9 H 3.313029 2.567849 1.741313 0.000000 10 H 2.089993 4.337591 2.726424 2.462267 0.000000 11 H 3.422483 2.459983 3.742485 4.335741 4.986905 12 H 2.201631 4.208937 4.201518 4.913688 4.273890 13 H 1.076236 4.914626 3.922911 4.208300 2.426393 14 H 3.242195 1.741489 3.040181 2.395357 3.743429 11 12 13 14 11 H 0.000000 12 H 2.427922 0.000000 13 H 4.275535 2.510218 0.000000 14 H 2.728177 3.920439 4.198456 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 0.136826 1.416067 -0.058903 2 6 0 -1.182976 0.742575 0.238920 3 6 0 -1.200340 -0.714221 -0.239308 4 6 0 0.102454 -1.418959 0.059623 5 6 0 1.241386 -0.745135 0.103828 6 6 0 1.259166 0.715161 -0.104125 7 1 0 -2.032654 -1.241669 0.215513 8 1 0 -1.354382 0.778284 1.315311 9 1 0 -2.001776 1.289072 -0.218361 10 1 0 0.150397 2.484865 -0.186890 11 1 0 0.088581 -2.487201 0.192520 12 1 0 2.175819 -1.249857 0.277489 13 1 0 2.205085 1.197599 -0.279557 14 1 0 -1.370168 -0.744025 -1.316234 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013601 5.0961249 2.6999815 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 219.8385841336 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= 0.999982 -0.000025 -0.000063 -0.005933 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) = -231.831894597 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.000158576 0.000004752 -0.000470355 2 6 0.000082327 -0.000224272 0.000054916 3 6 -0.000284362 0.000085445 -0.000265601 4 6 0.000552773 -0.000337415 0.000304826 5 6 -0.000344324 0.000322985 -0.000135826 6 6 -0.000059923 0.000044952 0.000210450 7 1 0.000075500 -0.000007111 0.000087460 8 1 0.000000288 0.000099235 0.000029148 9 1 -0.000128115 -0.000053026 0.000014432 10 1 0.000057198 -0.000049610 0.000008818 11 1 -0.000241048 0.000174037 -0.000123318 12 1 0.000057081 -0.000071017 0.000156923 13 1 0.000040205 0.000058499 0.000046386 14 1 0.000033826 -0.000047455 0.000081741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552773 RMS 0.000187203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336848 RMS 0.000077077 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= -9.41D-06 DEPred=-1.31D-05 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 2.0182D+00 1.0367D-01 Trust test= 7.17D-01 RLast= 3.46D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.00612 0.00771 0.01259 0.01675 Eigenvalues --- 0.02996 0.03159 0.03785 0.04564 0.05631 Eigenvalues --- 0.06138 0.09113 0.09248 0.09475 0.11524 Eigenvalues --- 0.15193 0.15946 0.15959 0.16336 0.19877 Eigenvalues --- 0.20772 0.22528 0.27683 0.29575 0.29852 Eigenvalues --- 0.30046 0.31287 0.31371 0.31426 0.31437 Eigenvalues --- 0.31467 0.31478 0.31516 0.32398 0.57332 Eigenvalues --- 0.69847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.30109719D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55521 0.23505 0.14911 0.06063 Iteration 1 RMS(Cart)= 0.00117671 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 2.85603 -0.00015 -0.00003 -0.00036 -0.00039 2.85564 R2 2.50199 0.00034 0.00010 0.00000 0.00010 2.50209 R3 2.03433 0.00001 0.00002 -0.00009 -0.00006 2.03426 R4 2.89767 0.00005 -0.00047 0.00054 0.00007 2.89774 R5 2.06082 -0.00003 0.00024 -0.00046 -0.00022 2.06060 R6 2.05120 -0.00002 -0.00011 0.00007 -0.00004 2.05116 R7 2.85548 0.00009 0.00012 0.00002 0.00014 2.85562 R8 2.05086 0.00008 0.00010 0.00007 0.00017 2.05103 R9 2.06101 -0.00010 -0.00003 -0.00026 -0.00029 2.06072 R10 2.50213 0.00012 0.00017 0.00031 0.00048 2.50261 R11 2.03442 -0.00004 0.00009 -0.00026 -0.00017 2.03425 R12 2.78760 0.00001 0.00010 -0.00010 0.00000 2.78760 R13 2.03360 0.00006 -0.00002 0.00016 0.00015 2.03375 R14 2.03379 -0.00003 0.00022 -0.00050 -0.00028 2.03352 A1 2.10724 0.00001 -0.00066 0.00052 -0.00013 2.10711 A2 2.06788 -0.00007 0.00037 -0.00064 -0.00027 2.06761 A3 2.10696 0.00005 0.00017 0.00002 0.00019 2.10715 A4 1.95174 -0.00007 -0.00047 -0.00013 -0.00058 1.95116 A5 1.89354 0.00007 -0.00018 0.00044 0.00025 1.89379 A6 1.92982 -0.00009 0.00047 -0.00113 -0.00067 1.92915 A7 1.91470 -0.00004 -0.00070 0.00002 -0.00069 1.91401 A8 1.91601 0.00011 0.00034 0.00087 0.00121 1.91722 A9 1.85539 0.00002 0.00058 -0.00006 0.00051 1.85591 A10 1.95156 0.00008 -0.00094 0.00047 -0.00046 1.95110 A11 1.91741 -0.00002 0.00038 -0.00082 -0.00044 1.91696 A12 1.91312 -0.00002 0.00035 0.00033 0.00067 1.91380 A13 1.93012 -0.00008 0.00021 -0.00103 -0.00083 1.92930 A14 1.89320 0.00000 -0.00009 0.00078 0.00069 1.89390 A15 1.85575 0.00003 0.00014 0.00030 0.00044 1.85619 A16 2.10700 0.00000 -0.00033 0.00026 -0.00007 2.10694 A17 2.06700 0.00012 0.00025 0.00029 0.00053 2.06753 A18 2.10823 -0.00013 -0.00012 -0.00069 -0.00081 2.10742 A19 2.10534 -0.00011 0.00015 -0.00057 -0.00041 2.10493 A20 2.11019 0.00004 0.00004 0.00000 0.00005 2.11024 A21 2.06755 0.00006 -0.00021 0.00059 0.00039 2.06795 A22 2.10485 0.00004 -0.00017 0.00049 0.00033 2.10518 A23 2.10983 0.00006 0.00043 -0.00025 0.00018 2.11001 A24 2.06841 -0.00010 -0.00025 -0.00025 -0.00049 2.06792 D1 -0.51602 -0.00004 -0.00496 0.00216 -0.00280 -0.51882 D2 1.59802 -0.00009 -0.00625 0.00239 -0.00386 1.59416 D3 -2.65685 -0.00007 -0.00540 0.00194 -0.00347 -2.66032 D4 2.67571 0.00003 -0.00256 0.00446 0.00191 2.67762 D5 -1.49343 -0.00002 -0.00385 0.00469 0.00085 -1.49259 D6 0.53488 0.00000 -0.00300 0.00424 0.00124 0.53612 D7 0.02549 0.00005 0.00394 -0.00105 0.00290 0.02838 D8 -3.10140 0.00005 0.00275 -0.00106 0.00169 -3.09971 D9 3.11581 -0.00003 0.00149 -0.00342 -0.00193 3.11388 D10 -0.01107 -0.00003 0.00030 -0.00344 -0.00314 -0.01421 D11 0.72643 0.00006 0.00392 -0.00159 0.00234 0.72877 D12 2.87637 0.00001 0.00382 -0.00317 0.00064 2.87701 D13 -1.37371 0.00002 0.00441 -0.00309 0.00131 -1.37240 D14 -1.37530 0.00005 0.00492 -0.00206 0.00286 -1.37244 D15 0.77464 0.00000 0.00481 -0.00365 0.00117 0.77581 D16 2.80774 0.00001 0.00541 -0.00357 0.00184 2.80958 D17 2.87511 -0.00001 0.00444 -0.00250 0.00194 2.87705 D18 -1.25813 -0.00007 0.00433 -0.00409 0.00025 -1.25789 D19 0.77497 -0.00005 0.00492 -0.00401 0.00092 0.77589 D20 -0.51771 -0.00007 -0.00235 -0.00012 -0.00248 -0.52019 D21 2.67034 0.00007 0.00201 0.00332 0.00533 2.67567 D22 -2.66043 -0.00005 -0.00234 0.00134 -0.00099 -2.66142 D23 0.52762 0.00009 0.00203 0.00479 0.00682 0.53443 D24 1.59403 -0.00005 -0.00257 0.00110 -0.00147 1.59256 D25 -1.50111 0.00009 0.00179 0.00455 0.00634 -1.49477 D26 0.02725 0.00004 0.00140 0.00122 0.00262 0.02986 D27 -3.09859 -0.00004 -0.00016 -0.00037 -0.00054 -3.09913 D28 3.12128 -0.00009 -0.00306 -0.00228 -0.00534 3.11594 D29 -0.00456 -0.00018 -0.00462 -0.00388 -0.00849 -0.01305 D30 0.24842 -0.00005 -0.00216 -0.00066 -0.00282 0.24560 D31 -2.90754 -0.00005 -0.00100 -0.00064 -0.00164 -2.90917 D32 -2.90855 0.00004 -0.00063 0.00089 0.00026 -2.90829 D33 0.21868 0.00004 0.00053 0.00091 0.00144 0.22012 Item Value Threshold Converged? Maximum Force 0.000337 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.003583 0.000060 NO RMS Displacement 0.001177 0.000040 NO Predicted change in Energy=-3.265640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369655 -0.837659 0.344583 2 6 0 0.103176 -0.746691 0.018947 3 6 0 0.604175 0.702286 0.047841 4 6 0 0.031504 1.470619 1.216269 5 6 0 -1.161574 1.168359 1.705188 6 6 0 -1.941987 0.049707 1.143407 7 1 0 1.689029 0.716306 0.077817 8 1 0 0.656014 -1.340688 0.747338 9 1 0 0.306367 -1.187602 -0.951856 10 1 0 -1.931099 -1.668940 -0.046025 11 1 0 0.592832 2.301074 1.608769 12 1 0 -1.589031 1.738314 2.511827 13 1 0 -2.981713 -0.034402 1.407729 14 1 0 0.315948 1.208446 -0.874054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511140 0.000000 3 C 2.521009 1.533417 0.000000 4 C 2.837468 2.520948 1.511130 0.000000 5 C 2.432828 2.847879 2.466149 1.324325 0.000000 6 C 1.324047 2.466040 2.847642 2.432892 1.475136 7 H 3.441151 2.158415 1.085359 2.147662 3.313401 8 H 2.125697 1.090420 2.160028 2.917765 3.242903 9 H 2.147618 1.085425 2.158648 3.441287 3.842562 10 H 1.076486 2.234511 3.472627 3.911780 3.421868 11 H 3.911670 3.472200 2.234446 1.076477 2.090522 12 H 3.373531 3.905544 3.457562 2.091953 1.076214 13 H 2.091466 3.457255 3.905201 3.373606 2.201823 14 H 2.917684 2.159927 1.090488 2.125816 2.972737 6 7 8 9 10 6 C 0.000000 7 H 3.842410 0.000000 8 H 2.973160 2.397207 0.000000 9 H 3.313028 2.568433 1.741536 0.000000 10 H 2.090123 4.337057 2.725863 2.461396 0.000000 11 H 3.422065 2.461088 3.742791 4.337018 4.986941 12 H 2.201942 4.208871 4.199274 4.914328 4.274225 13 H 1.076090 4.914068 3.921168 4.208204 2.426706 14 H 3.242082 1.741727 3.040171 2.397330 3.743555 11 12 13 14 11 H 0.000000 12 H 2.427497 0.000000 13 H 4.274604 2.510203 0.000000 14 H 2.726704 3.920957 4.198306 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 0.119755 1.417387 -0.060079 2 6 0 -1.191547 0.728630 0.239331 3 6 0 -1.191834 -0.728071 -0.239617 4 6 0 0.118911 -1.417514 0.060594 5 6 0 1.250323 -0.730565 0.103535 6 6 0 1.250488 0.729911 -0.103914 7 1 0 -2.017725 -1.265268 0.215715 8 1 0 -1.361552 0.760951 1.315932 9 1 0 -2.016853 1.266563 -0.216350 10 1 0 0.120745 2.486489 -0.185949 11 1 0 0.118876 -2.486391 0.188284 12 1 0 2.190476 -1.224227 0.278595 13 1 0 2.190663 1.223279 -0.278928 14 1 0 -1.361207 -0.760065 -1.316397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013775 5.0965631 2.7002703 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 219.8421182502 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 -0.000037 -0.000051 -0.005891 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) = -231.831897317 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000181935 -0.000215735 -0.000014145 2 6 -0.000026897 -0.000010895 -0.000071376 3 6 0.000014246 -0.000081579 0.000008759 4 6 -0.000165610 0.000040845 -0.000074010 5 6 0.000140705 0.000040786 -0.000036006 6 6 -0.000080245 0.000156566 0.000116916 7 1 0.000037400 0.000011801 -0.000008185 8 1 0.000002366 0.000001036 0.000052880 9 1 0.000006719 0.000025605 -0.000007171 10 1 -0.000034060 0.000029031 -0.000099392 11 1 0.000017842 0.000006337 0.000053186 12 1 -0.000005476 -0.000016669 -0.000011098 13 1 -0.000075168 0.000005190 0.000056771 14 1 -0.000013758 0.000007682 0.000032870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215735 RMS 0.000073283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255269 RMS 0.000040512 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= -2.72D-06 DEPred=-3.27D-06 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 2.0182D+00 5.5588D-02 Trust test= 8.33D-01 RLast= 1.85D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00298 0.00624 0.00778 0.01412 0.01940 Eigenvalues --- 0.03015 0.03181 0.03916 0.04605 0.05612 Eigenvalues --- 0.06090 0.09189 0.09270 0.09602 0.11572 Eigenvalues --- 0.15147 0.15844 0.16003 0.16015 0.19592 Eigenvalues --- 0.20765 0.22594 0.27686 0.29466 0.29808 Eigenvalues --- 0.29948 0.31197 0.31301 0.31385 0.31435 Eigenvalues --- 0.31451 0.31472 0.31505 0.32732 0.57825 Eigenvalues --- 0.68783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.47558132D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67958 0.16780 0.07277 0.03405 0.04580 Iteration 1 RMS(Cart)= 0.00084119 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85564 -0.00001 0.00008 -0.00024 -0.00016 2.85548 R2 2.50209 0.00026 -0.00005 0.00062 0.00057 2.50266 R3 2.03426 0.00003 0.00001 0.00005 0.00006 2.03433 R4 2.89774 0.00000 -0.00020 0.00015 -0.00005 2.89768 R5 2.06060 0.00004 0.00014 -0.00006 0.00008 2.06068 R6 2.05116 0.00000 -0.00004 0.00002 -0.00002 2.05114 R7 2.85562 0.00002 0.00002 0.00007 0.00009 2.85571 R8 2.05103 0.00004 0.00000 0.00013 0.00013 2.05117 R9 2.06072 -0.00002 0.00005 -0.00014 -0.00009 2.06064 R10 2.50261 -0.00011 0.00003 -0.00030 -0.00027 2.50234 R11 2.03425 0.00003 0.00007 -0.00002 0.00005 2.03429 R12 2.78760 0.00001 0.00002 -0.00003 -0.00002 2.78759 R13 2.03375 -0.00001 -0.00004 0.00004 0.00000 2.03375 R14 2.03352 0.00009 0.00013 0.00003 0.00017 2.03368 A1 2.10711 -0.00003 -0.00023 0.00008 -0.00014 2.10696 A2 2.06761 0.00000 0.00024 -0.00020 0.00004 2.06765 A3 2.10715 0.00002 0.00003 0.00019 0.00023 2.10737 A4 1.95116 0.00000 0.00001 -0.00020 -0.00018 1.95098 A5 1.89379 -0.00001 -0.00023 0.00006 -0.00017 1.89361 A6 1.92915 0.00002 0.00040 -0.00033 0.00006 1.92922 A7 1.91401 0.00000 -0.00018 0.00006 -0.00012 1.91388 A8 1.91722 -0.00002 -0.00011 0.00016 0.00005 1.91727 A9 1.85591 0.00002 0.00011 0.00027 0.00038 1.85629 A10 1.95110 0.00003 -0.00026 0.00033 0.00007 1.95117 A11 1.91696 0.00000 0.00023 -0.00008 0.00015 1.91711 A12 1.91380 0.00000 0.00002 -0.00002 0.00000 1.91379 A13 1.92930 -0.00001 0.00030 -0.00029 0.00001 1.92930 A14 1.89390 -0.00003 -0.00024 -0.00006 -0.00030 1.89360 A15 1.85619 0.00000 -0.00004 0.00011 0.00007 1.85626 A16 2.10694 0.00003 -0.00013 0.00017 0.00005 2.10698 A17 2.06753 0.00001 0.00001 0.00022 0.00023 2.06777 A18 2.10742 -0.00004 0.00017 -0.00041 -0.00023 2.10719 A19 2.10493 0.00003 0.00013 -0.00013 0.00000 2.10493 A20 2.11024 0.00000 0.00002 0.00003 0.00006 2.11030 A21 2.06795 -0.00003 -0.00016 0.00009 -0.00007 2.06787 A22 2.10518 -0.00004 -0.00014 0.00002 -0.00012 2.10506 A23 2.11001 0.00005 0.00014 0.00019 0.00032 2.11033 A24 2.06792 -0.00001 0.00000 -0.00021 -0.00020 2.06771 D1 -0.51882 0.00001 -0.00098 0.00004 -0.00094 -0.51976 D2 1.59416 0.00000 -0.00135 0.00003 -0.00132 1.59284 D3 -2.66032 0.00003 -0.00113 0.00021 -0.00092 -2.66124 D4 2.67762 -0.00003 -0.00202 -0.00153 -0.00356 2.67406 D5 -1.49259 -0.00004 -0.00239 -0.00154 -0.00394 -1.49652 D6 0.53612 -0.00001 -0.00217 -0.00137 -0.00354 0.53258 D7 0.02838 0.00002 0.00032 0.00020 0.00052 0.02891 D8 -3.09971 0.00000 0.00032 -0.00006 0.00027 -3.09944 D9 3.11388 0.00006 0.00140 0.00180 0.00320 3.11708 D10 -0.01421 0.00004 0.00140 0.00154 0.00294 -0.01127 D11 0.72877 -0.00002 0.00089 -0.00047 0.00041 0.72918 D12 2.87701 0.00000 0.00125 -0.00067 0.00058 2.87759 D13 -1.37240 0.00000 0.00134 -0.00060 0.00074 -1.37165 D14 -1.37244 0.00000 0.00129 -0.00046 0.00083 -1.37161 D15 0.77581 0.00001 0.00165 -0.00066 0.00099 0.77680 D16 2.80958 0.00002 0.00174 -0.00058 0.00116 2.81074 D17 2.87705 -0.00001 0.00133 -0.00092 0.00041 2.87746 D18 -1.25789 0.00000 0.00169 -0.00112 0.00057 -1.25732 D19 0.77589 0.00001 0.00178 -0.00104 0.00074 0.77662 D20 -0.52019 0.00002 -0.00017 0.00080 0.00063 -0.51956 D21 2.67567 -0.00001 -0.00135 0.00095 -0.00040 2.67527 D22 -2.66142 0.00000 -0.00049 0.00088 0.00038 -2.66104 D23 0.53443 -0.00003 -0.00167 0.00103 -0.00064 0.53379 D24 1.59256 0.00002 -0.00047 0.00094 0.00047 1.59303 D25 -1.49477 -0.00001 -0.00165 0.00109 -0.00056 -1.49532 D26 0.02986 -0.00003 -0.00044 -0.00078 -0.00122 0.02864 D27 -3.09913 -0.00002 -0.00025 0.00008 -0.00018 -3.09931 D28 3.11594 0.00001 0.00077 -0.00092 -0.00015 3.11579 D29 -0.01305 0.00001 0.00095 -0.00006 0.00089 -0.01216 D30 0.24560 -0.00001 0.00039 0.00023 0.00062 0.24622 D31 -2.90917 0.00001 0.00039 0.00048 0.00087 -2.90830 D32 -2.90829 -0.00001 0.00021 -0.00061 -0.00040 -2.90868 D33 0.22012 0.00000 0.00021 -0.00035 -0.00014 0.21998 Item Value Threshold Converged? Maximum Force 0.000255 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.004759 0.000060 NO RMS Displacement 0.000841 0.000040 NO Predicted change in Energy=-5.117362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369456 -0.837876 0.344560 2 6 0 0.103375 -0.746971 0.019303 3 6 0 0.604003 0.702113 0.047684 4 6 0 0.031292 1.470790 1.215927 5 6 0 -1.161227 1.168078 1.705543 6 6 0 -1.941814 0.049522 1.143831 7 1 0 1.688930 0.716577 0.077384 8 1 0 0.655946 -1.340323 0.748487 9 1 0 0.306927 -1.188314 -0.951216 10 1 0 -1.931507 -1.667614 -0.048543 11 1 0 0.592502 2.301338 1.608468 12 1 0 -1.588669 1.738123 2.512128 13 1 0 -2.981595 -0.034293 1.408387 14 1 0 0.315279 1.207980 -0.874163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511055 0.000000 3 C 2.520762 1.533388 0.000000 4 C 2.837484 2.521025 1.511176 0.000000 5 C 2.432999 2.847812 2.466101 1.324182 0.000000 6 C 1.324351 2.466123 2.847560 2.432765 1.475128 7 H 3.441138 2.158549 1.085430 2.147762 3.313329 8 H 2.125526 1.090463 2.159946 2.917370 3.241935 9 H 2.147580 1.085414 2.158650 3.441412 3.842710 10 H 1.076520 2.234486 3.471840 3.911654 3.422177 11 H 3.911702 3.472302 2.234658 1.076502 2.090279 12 H 3.373748 3.905494 3.457544 2.091860 1.076215 13 H 2.092001 3.457528 3.905165 3.373396 2.201757 14 H 2.917044 2.159866 1.090443 2.125604 2.972633 6 7 8 9 10 6 C 0.000000 7 H 3.842470 0.000000 8 H 2.972595 2.397555 0.000000 9 H 3.313352 2.568376 1.741812 0.000000 10 H 2.090555 4.336794 2.727139 2.460718 0.000000 11 H 3.421888 2.461268 3.742364 4.337188 4.986871 12 H 2.201889 4.208823 4.198280 4.914475 4.274765 13 H 1.076178 4.914181 3.920827 4.208785 2.427565 14 H 3.241727 1.741791 3.040213 2.397547 3.741488 11 12 13 14 11 H 0.000000 12 H 2.427204 0.000000 13 H 4.274268 2.509968 0.000000 14 H 2.726856 3.920847 4.197935 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 0.108158 1.418349 -0.060122 2 6 0 -1.197332 0.719034 0.239777 3 6 0 -1.185930 -0.737417 -0.239702 4 6 0 0.130363 -1.416500 0.060084 5 6 0 1.256063 -0.720554 0.103864 6 6 0 1.244663 0.739851 -0.103718 7 1 0 -2.007525 -1.281546 0.215341 8 1 0 -1.366652 0.749417 1.316586 9 1 0 -2.027216 1.250399 -0.215270 10 1 0 0.099991 2.487099 -0.188972 11 1 0 0.139076 -2.485367 0.187764 12 1 0 2.200154 -1.206699 0.278773 13 1 0 2.181077 1.240473 -0.278836 14 1 0 -1.354814 -0.770352 -1.316483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1013571 5.0965559 2.7004072 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 219.8416610541 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= 0.999992 -0.000029 -0.000018 -0.004016 Ang= -0.46 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) = -231.831897610 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000126466 0.000121386 0.000054407 2 6 0.000019042 0.000018857 -0.000006141 3 6 0.000048608 -0.000014503 0.000019506 4 6 0.000049593 0.000009016 -0.000034612 5 6 -0.000058032 -0.000003430 0.000015297 6 6 0.000047289 -0.000127422 -0.000054530 7 1 -0.000015414 0.000003417 -0.000006580 8 1 0.000013773 0.000001120 -0.000002449 9 1 0.000021671 0.000012971 0.000006817 10 1 -0.000007275 -0.000016988 0.000045142 11 1 0.000022903 0.000005495 0.000000993 12 1 0.000008133 -0.000021300 0.000002449 13 1 -0.000022948 0.000001767 -0.000024038 14 1 -0.000000878 0.000009613 -0.000016261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127422 RMS 0.000041489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148013 RMS 0.000025874 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= -2.93D-07 DEPred=-5.12D-07 R= 5.73D-01 Trust test= 5.73D-01 RLast= 8.66D-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 0.00635 0.00955 0.01393 0.02041 Eigenvalues --- 0.03014 0.03193 0.04040 0.04657 0.05628 Eigenvalues --- 0.06089 0.09174 0.09335 0.09619 0.11563 Eigenvalues --- 0.15074 0.15928 0.15984 0.16158 0.19950 Eigenvalues --- 0.20776 0.22724 0.27930 0.29649 0.29890 Eigenvalues --- 0.30234 0.31291 0.31311 0.31390 0.31438 Eigenvalues --- 0.31471 0.31472 0.31712 0.33598 0.65605 Eigenvalues --- 0.68338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.91964641D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.64667 0.27567 0.04927 0.01930 0.00910 Iteration 1 RMS(Cart)= 0.00032330 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00009 0.00009 0.00010 0.00020 2.85567 R2 2.50266 -0.00015 -0.00020 0.00004 -0.00015 2.50251 R3 2.03433 0.00000 -0.00001 0.00003 0.00002 2.03434 R4 2.89768 -0.00001 -0.00001 -0.00002 -0.00003 2.89765 R5 2.06068 0.00000 0.00001 0.00002 0.00003 2.06070 R6 2.05114 -0.00001 0.00001 -0.00002 -0.00002 2.05112 R7 2.85571 -0.00002 -0.00004 0.00003 0.00000 2.85571 R8 2.05117 -0.00002 -0.00006 0.00004 -0.00002 2.05114 R9 2.06064 0.00002 0.00006 -0.00002 0.00003 2.06067 R10 2.50234 0.00008 0.00004 0.00011 0.00015 2.50250 R11 2.03429 0.00002 0.00001 0.00005 0.00005 2.03434 R12 2.78759 0.00002 0.00002 0.00004 0.00006 2.78765 R13 2.03375 -0.00001 -0.00002 -0.00002 -0.00003 2.03372 R14 2.03368 0.00002 -0.00002 0.00009 0.00008 2.03376 A1 2.10696 0.00001 0.00003 -0.00007 -0.00004 2.10692 A2 2.06765 0.00002 0.00002 0.00006 0.00008 2.06773 A3 2.10737 -0.00003 -0.00009 -0.00001 -0.00011 2.10727 A4 1.95098 0.00003 0.00008 -0.00003 0.00006 1.95104 A5 1.89361 0.00000 0.00005 -0.00001 0.00004 1.89365 A6 1.92922 0.00001 0.00005 0.00009 0.00015 1.92936 A7 1.91388 -0.00001 0.00009 -0.00022 -0.00013 1.91375 A8 1.91727 -0.00002 -0.00012 0.00003 -0.00009 1.91717 A9 1.85629 0.00000 -0.00016 0.00013 -0.00002 1.85626 A10 1.95117 -0.00003 -0.00002 -0.00008 -0.00010 1.95107 A11 1.91711 0.00001 0.00002 0.00004 0.00006 1.91717 A12 1.91379 0.00001 -0.00006 0.00008 0.00002 1.91382 A13 1.92930 0.00001 0.00008 -0.00004 0.00004 1.92934 A14 1.89360 0.00001 0.00004 -0.00003 0.00001 1.89360 A15 1.85626 -0.00001 -0.00006 0.00005 -0.00002 1.85625 A16 2.10698 -0.00001 -0.00003 0.00004 0.00001 2.10700 A17 2.06777 -0.00001 -0.00013 0.00011 -0.00002 2.06775 A18 2.10719 0.00002 0.00015 -0.00010 0.00005 2.10723 A19 2.10493 0.00002 0.00005 0.00003 0.00008 2.10502 A20 2.11030 0.00000 -0.00003 0.00002 -0.00001 2.11029 A21 2.06787 -0.00001 -0.00003 -0.00005 -0.00007 2.06780 A22 2.10506 -0.00001 0.00000 -0.00010 -0.00009 2.10497 A23 2.11033 -0.00001 -0.00011 0.00013 0.00002 2.11035 A24 2.06771 0.00002 0.00011 -0.00002 0.00008 2.06780 D1 -0.51976 -0.00001 0.00031 -0.00076 -0.00045 -0.52021 D2 1.59284 -0.00001 0.00050 -0.00106 -0.00056 1.59228 D3 -2.66124 0.00000 0.00037 -0.00085 -0.00048 -2.66172 D4 2.67406 0.00001 0.00106 -0.00018 0.00088 2.67495 D5 -1.49652 0.00001 0.00126 -0.00048 0.00078 -1.49574 D6 0.53258 0.00001 0.00112 -0.00027 0.00086 0.53344 D7 0.02891 -0.00001 -0.00015 0.00050 0.00035 0.02926 D8 -3.09944 -0.00001 -0.00002 -0.00022 -0.00024 -3.09968 D9 3.11708 -0.00002 -0.00092 -0.00009 -0.00101 3.11606 D10 -0.01127 -0.00002 -0.00079 -0.00082 -0.00161 -0.01288 D11 0.72918 0.00000 -0.00017 0.00028 0.00011 0.72929 D12 2.87759 0.00000 -0.00006 0.00019 0.00013 2.87772 D13 -1.37165 0.00000 -0.00016 0.00032 0.00015 -1.37150 D14 -1.37161 -0.00001 -0.00034 0.00046 0.00011 -1.37150 D15 0.77680 -0.00001 -0.00024 0.00037 0.00013 0.77693 D16 2.81074 -0.00001 -0.00034 0.00049 0.00016 2.81090 D17 2.87746 0.00001 -0.00013 0.00040 0.00027 2.87773 D18 -1.25732 0.00001 -0.00003 0.00032 0.00029 -1.25702 D19 0.77662 0.00001 -0.00012 0.00044 0.00032 0.77694 D20 -0.51956 0.00001 -0.00015 0.00045 0.00030 -0.51926 D21 2.67527 0.00000 -0.00008 -0.00055 -0.00064 2.67463 D22 -2.66104 0.00000 -0.00021 0.00049 0.00027 -2.66077 D23 0.53379 0.00000 -0.00015 -0.00051 -0.00067 0.53312 D24 1.59303 0.00000 -0.00021 0.00048 0.00027 1.59330 D25 -1.49532 0.00000 -0.00015 -0.00053 -0.00067 -1.49600 D26 0.02864 0.00001 0.00036 -0.00074 -0.00038 0.02827 D27 -3.09931 -0.00001 0.00009 -0.00112 -0.00103 -3.10034 D28 3.11579 0.00001 0.00029 0.00029 0.00058 3.11637 D29 -0.01216 0.00000 0.00002 -0.00009 -0.00007 -0.01223 D30 0.24622 0.00000 -0.00021 0.00026 0.00006 0.24628 D31 -2.90830 0.00000 -0.00034 0.00097 0.00064 -2.90766 D32 -2.90868 0.00001 0.00006 0.00063 0.00069 -2.90799 D33 0.21998 0.00001 -0.00007 0.00134 0.00127 0.22125 Item Value Threshold Converged? Maximum Force 0.000148 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.001116 0.000060 NO RMS Displacement 0.000323 0.000040 NO Predicted change in Energy=-1.121140D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369658 -0.837696 0.344350 2 6 0 0.103330 -0.746844 0.019310 3 6 0 0.604039 0.702197 0.047525 4 6 0 0.031224 1.470939 1.215671 5 6 0 -1.161267 1.168030 1.705453 6 6 0 -1.941960 0.049505 1.143745 7 1 0 1.688953 0.716659 0.077273 8 1 0 0.655822 -1.339995 0.748737 9 1 0 0.307206 -1.188328 -0.951066 10 1 0 -1.931544 -1.667913 -0.047997 11 1 0 0.592709 2.301153 1.608600 12 1 0 -1.588362 1.737532 2.512583 13 1 0 -2.981877 -0.034106 1.407991 14 1 0 0.315371 1.207997 -0.874398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511158 0.000000 3 C 2.520884 1.533371 0.000000 4 C 2.837510 2.520921 1.511174 0.000000 5 C 2.432892 2.847636 2.466178 1.324264 0.000000 6 C 1.324269 2.466118 2.847774 2.432920 1.475159 7 H 3.441286 2.158564 1.085418 2.147780 3.313377 8 H 2.125653 1.090476 2.159844 2.917104 3.241498 9 H 2.147770 1.085405 2.158560 3.441311 3.842646 10 H 1.076528 2.234639 3.472136 3.911740 3.422059 11 H 3.911724 3.472120 2.234668 1.076528 2.090402 12 H 3.373554 3.905171 3.457608 2.091916 1.076198 13 H 2.091971 3.457591 3.905356 3.373563 2.201871 14 H 2.917109 2.159879 1.090461 2.125621 2.972825 6 7 8 9 10 6 C 0.000000 7 H 3.842653 0.000000 8 H 2.972408 2.397508 0.000000 9 H 3.313489 2.568206 1.741800 0.000000 10 H 2.090427 4.337035 2.727046 2.461206 0.000000 11 H 3.422069 2.461165 3.741831 4.337036 4.986948 12 H 2.201859 4.208767 4.197462 4.914336 4.274506 13 H 1.076218 4.914378 3.920818 4.208972 2.427432 14 H 3.241997 1.741786 3.040187 2.397566 3.741981 11 12 13 14 11 H 0.000000 12 H 2.427329 0.000000 13 H 4.274500 2.510121 0.000000 14 H 2.727120 3.921256 4.198091 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 0.121015 1.417317 -0.060314 2 6 0 -1.190731 0.729699 0.239860 3 6 0 -1.192634 -0.726744 -0.239720 4 6 0 0.117536 -1.417645 0.059875 5 6 0 1.249486 -0.731767 0.103878 6 6 0 1.251334 0.728709 -0.103732 7 1 0 -2.019052 -1.263460 0.215363 8 1 0 -1.359494 0.761390 1.316732 9 1 0 -2.016010 1.268454 -0.214849 10 1 0 0.122655 2.486214 -0.188258 11 1 0 0.116539 -2.486508 0.188110 12 1 0 2.189060 -1.226265 0.279584 13 1 0 2.192200 1.220856 -0.279255 14 1 0 -1.361935 -0.758086 -1.316503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1011296 5.0965475 2.7003828 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 219.8395392641 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 -0.000008 -0.000013 0.004506 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) = -231.831897663 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.000009544 -0.000017381 0.000070849 2 6 0.000001100 0.000009676 -0.000000838 3 6 -0.000014816 0.000027496 -0.000010148 4 6 0.000004057 -0.000045990 0.000052952 5 6 0.000025891 0.000004392 -0.000007862 6 6 -0.000001705 0.000003401 -0.000055551 7 1 -0.000010225 0.000001617 0.000001179 8 1 -0.000005374 -0.000003604 -0.000006032 9 1 0.000003153 0.000001797 0.000000549 10 1 -0.000002826 0.000014384 -0.000013489 11 1 -0.000005655 0.000003258 -0.000012654 12 1 -0.000006369 0.000011951 -0.000010620 13 1 0.000017693 -0.000010234 0.000004592 14 1 0.000004621 -0.000000764 -0.000012926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070849 RMS 0.000020177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039509 RMS 0.000008643 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= -5.25D-08 DEPred=-1.12D-07 R= 4.68D-01 Trust test= 4.68D-01 RLast= 3.58D-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 --- 0.00274 0.00882 0.01307 0.01799 0.02079 Eigenvalues --- 0.03027 0.03207 0.04006 0.04658 0.05635 Eigenvalues --- 0.06145 0.09123 0.09313 0.09589 0.11618 Eigenvalues --- 0.15053 0.15918 0.15968 0.16161 0.19724 Eigenvalues --- 0.20767 0.22637 0.27880 0.29568 0.29747 Eigenvalues --- 0.30103 0.31270 0.31349 0.31393 0.31420 Eigenvalues --- 0.31470 0.31478 0.31716 0.32418 0.64757 Eigenvalues --- 0.69476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.76519205D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.40592 0.37895 0.17081 0.03376 0.01056 Iteration 1 RMS(Cart)= 0.00017734 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85567 0.00000 -0.00006 0.00011 0.00005 2.85573 R2 2.50251 -0.00004 -0.00003 -0.00005 -0.00008 2.50243 R3 2.03434 0.00000 -0.00002 0.00001 -0.00001 2.03434 R4 2.89765 0.00000 0.00002 -0.00003 0.00000 2.89765 R5 2.06070 0.00000 -0.00002 0.00001 0.00000 2.06070 R6 2.05112 0.00000 0.00002 -0.00002 -0.00001 2.05111 R7 2.85571 -0.00001 -0.00002 -0.00001 -0.00003 2.85567 R8 2.05114 -0.00001 -0.00002 0.00000 -0.00002 2.05112 R9 2.06067 0.00001 0.00001 0.00001 0.00002 2.06069 R10 2.50250 -0.00003 -0.00007 0.00003 -0.00004 2.50246 R11 2.03434 -0.00001 -0.00003 0.00003 0.00000 2.03435 R12 2.78765 0.00000 -0.00003 0.00004 0.00001 2.78766 R13 2.03372 0.00000 0.00001 -0.00002 -0.00001 2.03371 R14 2.03376 -0.00002 -0.00006 0.00005 -0.00001 2.03375 A1 2.10692 0.00000 0.00006 -0.00003 0.00003 2.10695 A2 2.06773 0.00000 -0.00004 0.00007 0.00003 2.06776 A3 2.10727 0.00000 0.00000 -0.00002 -0.00002 2.10725 A4 1.95104 0.00000 0.00002 0.00002 0.00004 1.95109 A5 1.89365 0.00000 0.00001 0.00000 0.00001 1.89366 A6 1.92936 0.00000 -0.00006 0.00009 0.00003 1.92939 A7 1.91375 0.00001 0.00015 -0.00016 -0.00002 1.91374 A8 1.91717 0.00000 -0.00003 -0.00001 -0.00004 1.91713 A9 1.85626 0.00000 -0.00009 0.00006 -0.00003 1.85623 A10 1.95107 -0.00001 0.00007 -0.00014 -0.00007 1.95100 A11 1.91717 0.00000 -0.00003 0.00001 -0.00002 1.91715 A12 1.91382 0.00000 -0.00006 0.00010 0.00004 1.91386 A13 1.92934 0.00000 0.00002 -0.00003 -0.00001 1.92933 A14 1.89360 0.00001 0.00002 0.00005 0.00007 1.89367 A15 1.85625 0.00000 -0.00003 0.00002 -0.00001 1.85623 A16 2.10700 0.00000 -0.00002 -0.00001 -0.00003 2.10696 A17 2.06775 0.00000 -0.00007 0.00004 -0.00003 2.06772 A18 2.10723 0.00000 0.00006 -0.00004 0.00003 2.10726 A19 2.10502 0.00000 -0.00002 0.00001 -0.00001 2.10501 A20 2.11029 0.00000 -0.00001 0.00001 0.00000 2.11029 A21 2.06780 0.00000 0.00003 -0.00002 0.00001 2.06781 A22 2.10497 0.00001 0.00006 -0.00005 0.00001 2.10498 A23 2.11035 -0.00001 -0.00008 0.00004 -0.00004 2.11031 A24 2.06780 0.00000 0.00002 0.00001 0.00003 2.06782 D1 -0.52021 0.00001 0.00056 0.00002 0.00058 -0.51963 D2 1.59228 0.00001 0.00076 -0.00017 0.00059 1.59288 D3 -2.66172 0.00001 0.00062 -0.00004 0.00058 -2.66114 D4 2.67495 -0.00001 0.00017 -0.00040 -0.00023 2.67472 D5 -1.49574 0.00000 0.00038 -0.00059 -0.00021 -1.49595 D6 0.53344 -0.00001 0.00024 -0.00046 -0.00023 0.53321 D7 0.02926 -0.00001 -0.00036 -0.00030 -0.00066 0.02860 D8 -3.09968 0.00000 0.00011 -0.00026 -0.00015 -3.09984 D9 3.11606 0.00000 0.00003 0.00014 0.00017 3.11623 D10 -0.01288 0.00001 0.00050 0.00017 0.00067 -0.01220 D11 0.72929 0.00000 -0.00025 0.00027 0.00002 0.72932 D12 2.87772 0.00000 -0.00019 0.00015 -0.00005 2.87767 D13 -1.37150 0.00000 -0.00028 0.00023 -0.00005 -1.37155 D14 -1.37150 0.00000 -0.00038 0.00037 -0.00001 -1.37150 D15 0.77693 0.00000 -0.00032 0.00024 -0.00008 0.77685 D16 2.81090 0.00000 -0.00040 0.00033 -0.00008 2.81082 D17 2.87773 0.00001 -0.00033 0.00040 0.00006 2.87780 D18 -1.25702 0.00000 -0.00027 0.00027 -0.00001 -1.25703 D19 0.77694 0.00000 -0.00036 0.00035 -0.00001 0.77693 D20 -0.51926 -0.00001 -0.00024 -0.00035 -0.00059 -0.51986 D21 2.67463 0.00000 0.00031 -0.00013 0.00018 2.67481 D22 -2.66077 -0.00001 -0.00027 -0.00025 -0.00052 -2.66128 D23 0.53312 0.00001 0.00028 -0.00002 0.00026 0.53338 D24 1.59330 -0.00001 -0.00026 -0.00028 -0.00054 1.59276 D25 -1.49600 0.00001 0.00029 -0.00005 0.00024 -1.49576 D26 0.02827 0.00001 0.00045 0.00014 0.00059 0.02886 D27 -3.10034 0.00002 0.00060 0.00004 0.00064 -3.09970 D28 3.11637 -0.00001 -0.00011 -0.00009 -0.00020 3.11617 D29 -0.01223 0.00000 0.00003 -0.00019 -0.00016 -0.01239 D30 0.24628 0.00000 -0.00016 0.00021 0.00006 0.24634 D31 -2.90766 0.00000 -0.00062 0.00018 -0.00043 -2.90810 D32 -2.90799 0.00000 -0.00030 0.00031 0.00001 -2.90798 D33 0.22125 -0.00001 -0.00076 0.00028 -0.00048 0.22077 Item Value Threshold Converged? Maximum Force 0.000040 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000547 0.000060 NO RMS Displacement 0.000177 0.000040 NO Predicted change in Energy=-4.875337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369602 -0.837849 0.344608 2 6 0 0.103351 -0.746852 0.019312 3 6 0 0.604016 0.702201 0.047558 4 6 0 0.031366 1.470725 1.215907 5 6 0 -1.161285 1.168071 1.705399 6 6 0 -1.941984 0.049569 1.143637 7 1 0 1.688922 0.716677 0.077161 8 1 0 0.656023 -1.340038 0.748573 9 1 0 0.307121 -1.188222 -0.951134 10 1 0 -1.931560 -1.667946 -0.047881 11 1 0 0.592807 2.301024 1.608721 12 1 0 -1.588531 1.737782 2.512294 13 1 0 -2.981884 -0.034111 1.407910 14 1 0 0.315226 1.208099 -0.874285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511187 0.000000 3 C 2.520944 1.533368 0.000000 4 C 2.837496 2.520847 1.511157 0.000000 5 C 2.432872 2.847653 2.466122 1.324242 0.000000 6 C 1.324228 2.466128 2.847707 2.432903 1.475166 7 H 3.441314 2.158541 1.085406 2.147748 3.313396 8 H 2.125685 1.090475 2.159830 2.917017 3.241719 9 H 2.147814 1.085401 2.158525 3.441236 3.842591 10 H 1.076525 2.234680 3.472154 3.911713 3.422033 11 H 3.911720 3.472080 2.234634 1.076530 2.090399 12 H 3.373525 3.905231 3.457544 2.091890 1.076192 13 H 2.091904 3.457583 3.905303 3.373584 2.201891 14 H 2.917233 2.159917 1.090471 2.125665 2.972618 6 7 8 9 10 6 C 0.000000 7 H 3.842640 0.000000 8 H 2.972663 2.397447 0.000000 9 H 3.313407 2.568152 1.741776 0.000000 10 H 2.090378 4.337044 2.727169 2.461238 0.000000 11 H 3.422064 2.461158 3.741816 4.336971 4.986932 12 H 2.201866 4.208827 4.197822 4.914298 4.274477 13 H 1.076213 4.914367 3.921038 4.208873 2.427329 14 H 3.241789 1.741776 3.040199 2.397566 3.742008 11 12 13 14 11 H 0.000000 12 H 2.427328 0.000000 13 H 4.274529 2.510120 0.000000 14 H 2.727060 3.920940 4.197909 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 0.121719 1.417287 -0.060053 2 6 0 -1.190431 0.730225 0.239772 3 6 0 -1.192916 -0.726210 -0.239820 4 6 0 0.116859 -1.417658 0.060158 5 6 0 1.249142 -0.732349 0.103805 6 6 0 1.251639 0.728127 -0.103848 7 1 0 -2.019669 -1.262526 0.215098 8 1 0 -1.359474 0.761972 1.316598 9 1 0 -2.015374 1.269331 -0.215122 10 1 0 0.123855 2.486157 -0.188186 11 1 0 0.115364 -2.486540 0.188235 12 1 0 2.188523 -1.227311 0.279204 13 1 0 2.192720 1.219891 -0.279263 14 1 0 -1.362016 -0.757512 -1.316645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1012043 5.0965756 2.7004130 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 219.8406940294 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 0.000015 0.000228 Ang= 0.03 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) = -231.831897699 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.000012876 -0.000000159 -0.000029425 2 6 -0.000000753 -0.000006989 0.000010649 3 6 -0.000003292 0.000000898 0.000009277 4 6 -0.000005210 0.000018470 -0.000005688 5 6 0.000004250 -0.000005774 -0.000000144 6 6 -0.000008746 0.000008516 0.000016875 7 1 -0.000000287 -0.000002179 -0.000002285 8 1 -0.000004298 -0.000003494 -0.000003492 9 1 -0.000005468 -0.000004544 -0.000001878 10 1 0.000006011 -0.000001688 0.000002229 11 1 -0.000001862 -0.000006002 0.000001074 12 1 -0.000003325 0.000003621 0.000002909 13 1 0.000011261 0.000000801 -0.000000969 14 1 -0.000001157 -0.000001476 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029425 RMS 0.000007769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018838 RMS 0.000004626 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= -3.59D-08 DEPred=-4.88D-08 R= 7.36D-01 Trust test= 7.36D-01 RLast= 2.12D-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 --- 0.00290 0.00847 0.01379 0.02072 0.02267 Eigenvalues --- 0.03022 0.03217 0.04418 0.04691 0.05627 Eigenvalues --- 0.06109 0.09221 0.09430 0.09604 0.11595 Eigenvalues --- 0.15068 0.15893 0.15993 0.16157 0.20308 Eigenvalues --- 0.20844 0.22704 0.27905 0.29647 0.29804 Eigenvalues --- 0.30464 0.31262 0.31297 0.31390 0.31434 Eigenvalues --- 0.31470 0.31479 0.31645 0.34130 0.66033 Eigenvalues --- 0.69267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.54459 0.20795 0.16969 0.06621 0.01156 Iteration 1 RMS(Cart)= 0.00007066 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 2.85573 -0.00002 -0.00006 0.00000 -0.00005 2.85568 R2 2.50243 0.00002 0.00003 -0.00001 0.00002 2.50245 R3 2.03434 0.00000 -0.00001 0.00000 -0.00001 2.03433 R4 2.89765 0.00001 0.00001 0.00000 0.00002 2.89766 R5 2.06070 0.00000 -0.00001 0.00000 -0.00001 2.06069 R6 2.05111 0.00000 0.00001 0.00000 0.00001 2.05112 R7 2.85567 0.00000 0.00001 0.00000 0.00001 2.85568 R8 2.05112 0.00000 0.00000 -0.00001 0.00000 2.05112 R9 2.06069 0.00000 -0.00001 0.00001 0.00000 2.06069 R10 2.50246 0.00000 0.00000 0.00000 0.00000 2.50245 R11 2.03435 -0.00001 -0.00002 0.00000 -0.00001 2.03433 R12 2.78766 0.00000 -0.00002 0.00001 -0.00001 2.78765 R13 2.03371 0.00001 0.00001 0.00000 0.00001 2.03372 R14 2.03375 -0.00001 -0.00002 -0.00001 -0.00003 2.03372 A1 2.10695 0.00000 0.00001 0.00000 0.00001 2.10696 A2 2.06776 -0.00001 -0.00003 0.00000 -0.00003 2.06772 A3 2.10725 0.00000 0.00001 0.00000 0.00001 2.10727 A4 1.95109 -0.00001 -0.00001 -0.00001 -0.00002 1.95107 A5 1.89366 0.00000 0.00000 -0.00001 -0.00001 1.89365 A6 1.92939 0.00000 -0.00005 0.00000 -0.00004 1.92935 A7 1.91374 0.00001 0.00006 0.00002 0.00008 1.91381 A8 1.91713 0.00001 0.00002 -0.00001 0.00001 1.91714 A9 1.85623 0.00000 -0.00002 0.00000 -0.00001 1.85622 A10 1.95100 0.00001 0.00006 0.00001 0.00006 1.95107 A11 1.91715 0.00000 -0.00001 0.00001 -0.00001 1.91714 A12 1.91386 0.00000 -0.00003 -0.00001 -0.00005 1.91381 A13 1.92933 0.00000 0.00000 0.00001 0.00002 1.92935 A14 1.89367 0.00000 -0.00002 0.00000 -0.00002 1.89365 A15 1.85623 0.00000 0.00000 -0.00001 -0.00001 1.85622 A16 2.10696 0.00000 0.00001 -0.00001 0.00000 2.10696 A17 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06772 A18 2.10726 0.00000 0.00000 0.00000 0.00001 2.10727 A19 2.10501 0.00000 -0.00001 0.00001 -0.00001 2.10500 A20 2.11029 0.00000 0.00000 0.00001 0.00001 2.11030 A21 2.06781 0.00000 0.00001 -0.00002 0.00000 2.06781 A22 2.10498 0.00000 0.00002 0.00000 0.00002 2.10501 A23 2.11031 0.00000 -0.00001 0.00000 -0.00001 2.11030 A24 2.06782 0.00000 -0.00001 0.00000 -0.00001 2.06781 D1 -0.51963 0.00000 -0.00005 -0.00002 -0.00006 -0.51969 D2 1.59288 0.00000 0.00001 0.00000 0.00001 1.59289 D3 -2.66114 0.00000 -0.00003 0.00000 -0.00003 -2.66117 D4 2.67472 0.00000 0.00014 0.00000 0.00014 2.67486 D5 -1.49595 0.00001 0.00020 0.00001 0.00021 -1.49574 D6 0.53321 0.00000 0.00015 0.00001 0.00017 0.53338 D7 0.02860 0.00001 0.00014 0.00003 0.00017 0.02877 D8 -3.09984 0.00000 0.00009 0.00003 0.00012 -3.09971 D9 3.11623 0.00000 -0.00005 0.00001 -0.00004 3.11619 D10 -0.01220 0.00000 -0.00010 0.00002 -0.00008 -0.01229 D11 0.72932 0.00000 -0.00010 0.00001 -0.00009 0.72923 D12 2.87767 0.00000 -0.00006 0.00004 -0.00002 2.87765 D13 -1.37155 0.00000 -0.00009 0.00002 -0.00007 -1.37162 D14 -1.37150 0.00000 -0.00012 0.00001 -0.00011 -1.37161 D15 0.77685 0.00000 -0.00009 0.00004 -0.00005 0.77680 D16 2.81082 0.00000 -0.00011 0.00002 -0.00009 2.81072 D17 2.87780 0.00000 -0.00015 0.00000 -0.00015 2.87765 D18 -1.25703 0.00000 -0.00012 0.00003 -0.00009 -1.25712 D19 0.77693 0.00000 -0.00014 0.00001 -0.00013 0.77680 D20 -0.51986 0.00000 0.00018 -0.00001 0.00016 -0.51969 D21 2.67481 0.00000 0.00004 0.00000 0.00004 2.67485 D22 -2.66128 0.00000 0.00015 -0.00004 0.00011 -2.66117 D23 0.53338 0.00000 0.00002 -0.00003 -0.00001 0.53338 D24 1.59276 0.00000 0.00016 -0.00003 0.00013 1.59289 D25 -1.49576 0.00000 0.00003 -0.00002 0.00001 -1.49575 D26 0.02886 0.00000 -0.00011 0.00002 -0.00009 0.02877 D27 -3.09970 0.00000 -0.00002 0.00000 -0.00002 -3.09972 D28 3.11617 0.00000 0.00002 0.00001 0.00003 3.11620 D29 -0.01239 0.00000 0.00012 -0.00002 0.00010 -0.01229 D30 0.24634 0.00000 -0.00006 -0.00003 -0.00008 0.24625 D31 -2.90810 0.00000 -0.00001 -0.00003 -0.00004 -2.90814 D32 -2.90798 0.00000 -0.00015 0.00000 -0.00015 -2.90813 D33 0.22077 0.00000 -0.00010 -0.00001 -0.00011 0.22066 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000228 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-5.159706D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369591 -0.837813 0.344557 2 6 0 0.103342 -0.746862 0.019291 3 6 0 0.604034 0.702191 0.047605 4 6 0 0.031333 1.470791 1.215884 5 6 0 -1.161293 1.168096 1.705407 6 6 0 -1.941952 0.049557 1.143673 7 1 0 1.688937 0.716642 0.077250 8 1 0 0.655964 -1.340159 0.748492 9 1 0 0.307060 -1.188188 -0.951191 10 1 0 -1.931518 -1.667953 -0.047877 11 1 0 0.592764 2.301093 1.608685 12 1 0 -1.588579 1.737841 2.512266 13 1 0 -2.981817 -0.034175 1.408004 14 1 0 0.315304 1.208069 -0.874267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511160 0.000000 3 C 2.520911 1.533377 0.000000 4 C 2.837508 2.520913 1.511161 0.000000 5 C 2.432894 2.847693 2.466121 1.324240 0.000000 6 C 1.324240 2.466120 2.847691 2.432894 1.475162 7 H 3.441276 2.158544 1.085404 2.147762 3.313385 8 H 2.125650 1.090470 2.159891 2.917200 3.241829 9 H 2.147763 1.085405 2.158546 3.441280 3.842610 10 H 1.076522 2.234632 3.472136 3.911725 3.422051 11 H 3.911725 3.472137 2.234633 1.076522 2.090395 12 H 3.373561 3.905287 3.457553 2.091897 1.076199 13 H 2.091895 3.457551 3.905285 3.373560 2.201866 14 H 2.917197 2.159891 1.090471 2.125652 2.972651 6 7 8 9 10 6 C 0.000000 7 H 3.842606 0.000000 8 H 2.972650 2.397505 0.000000 9 H 3.313386 2.568200 1.741767 0.000000 10 H 2.090393 4.337010 2.727035 2.461176 0.000000 11 H 3.422051 2.461173 3.742010 4.337012 4.986936 12 H 2.201867 4.208831 4.197970 4.914329 4.274503 13 H 1.076197 4.914324 3.920969 4.208831 2.427334 14 H 3.241826 1.741767 3.040207 2.397505 3.742010 11 12 13 14 11 H 0.000000 12 H 2.427338 0.000000 13 H 4.274504 2.510089 0.000000 14 H 2.727038 3.920974 4.197969 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 0.119233 1.417484 -0.060115 2 6 0 -1.191704 0.728191 0.239757 3 6 0 -1.191647 -0.728282 -0.239757 4 6 0 0.119344 -1.417476 0.060114 5 6 0 1.250425 -0.730192 0.103805 6 6 0 1.250367 0.730288 -0.103806 7 1 0 -2.017449 -1.266015 0.215212 8 1 0 -1.360822 0.759789 1.316570 9 1 0 -2.017550 1.265860 -0.215211 10 1 0 0.119512 2.486361 -0.188182 11 1 0 0.119703 -2.486352 0.188186 12 1 0 2.190682 -1.223522 0.279147 13 1 0 2.190585 1.223692 -0.279143 14 1 0 -1.360764 -0.759892 -1.316570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1012255 5.0965490 2.7003874 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 219.8405617844 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 -0.000001 -0.000868 Ang= 0.10 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=0.54D-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 0.000000563 -0.000000240 -0.000000114 2 6 -0.000000156 0.000000286 -0.000000084 3 6 -0.000000666 0.000000130 0.000000371 4 6 0.000000278 -0.000000659 -0.000000648 5 6 -0.000000017 -0.000000105 0.000000083 6 6 0.000000487 0.000000515 0.000000290 7 1 0.000000824 -0.000000107 -0.000000018 8 1 0.000000141 0.000000205 0.000000210 9 1 -0.000000058 0.000000232 -0.000000219 10 1 -0.000000077 -0.000000313 -0.000000174 11 1 -0.000000080 0.000000124 -0.000000111 12 1 -0.000000279 -0.000000261 -0.000000024 13 1 -0.000000912 0.000000370 0.000000303 14 1 -0.000000048 -0.000000177 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000912 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000926 RMS 0.000000252 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= -4.94D-09 DEPred=-5.16D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 6.14D-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 --- 0.00282 0.00878 0.01390 0.02077 0.02280 Eigenvalues --- 0.03012 0.03218 0.04424 0.04679 0.05619 Eigenvalues --- 0.06142 0.09244 0.09538 0.09647 0.11580 Eigenvalues --- 0.15049 0.15846 0.16031 0.16160 0.20393 Eigenvalues --- 0.20961 0.22731 0.27905 0.29630 0.29758 Eigenvalues --- 0.30532 0.31243 0.31363 0.31413 0.31441 Eigenvalues --- 0.31475 0.31488 0.31722 0.35231 0.66273 Eigenvalues --- 0.69199 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: 0.94279 0.03613 0.01166 0.00757 0.00185 Iteration 1 RMS(Cart)= 0.00000232 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 2.50245 0.00000 0.00000 0.00000 0.00000 2.50245 R3 2.03433 0.00000 0.00000 0.00000 0.00000 2.03433 R4 2.89766 0.00000 0.00000 0.00000 0.00000 2.89766 R5 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R6 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R7 2.85568 0.00000 0.00000 0.00000 0.00000 2.85568 R8 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R9 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R10 2.50245 0.00000 0.00000 0.00000 0.00000 2.50245 R11 2.03433 0.00000 0.00000 0.00000 0.00000 2.03433 R12 2.78765 0.00000 0.00000 0.00000 0.00000 2.78765 R13 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 R14 2.03372 0.00000 0.00000 0.00000 0.00000 2.03372 A1 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A2 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 A3 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A4 1.95107 0.00000 0.00000 0.00000 0.00000 1.95107 A5 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A6 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A7 1.91381 0.00000 0.00000 0.00000 0.00000 1.91381 A8 1.91714 0.00000 0.00000 0.00000 0.00000 1.91714 A9 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 A10 1.95107 0.00000 0.00000 0.00000 0.00000 1.95107 A11 1.91714 0.00000 0.00000 0.00000 0.00000 1.91714 A12 1.91381 0.00000 0.00000 0.00000 0.00000 1.91381 A13 1.92935 0.00000 0.00000 0.00000 0.00000 1.92935 A14 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A15 1.85622 0.00000 0.00000 0.00000 0.00000 1.85622 A16 2.10696 0.00000 0.00000 0.00000 0.00000 2.10696 A17 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 A18 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A19 2.10500 0.00000 0.00000 0.00000 0.00000 2.10501 A20 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A21 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 A22 2.10501 0.00000 0.00000 0.00000 0.00000 2.10501 A23 2.11030 0.00000 0.00000 0.00000 0.00000 2.11030 A24 2.06781 0.00000 0.00000 0.00000 0.00000 2.06781 D1 -0.51969 0.00000 0.00000 0.00001 0.00000 -0.51969 D2 1.59289 0.00000 -0.00001 0.00001 0.00000 1.59289 D3 -2.66117 0.00000 0.00000 0.00001 0.00000 -2.66117 D4 2.67486 0.00000 0.00000 0.00000 0.00000 2.67486 D5 -1.49574 0.00000 -0.00001 0.00001 0.00000 -1.49574 D6 0.53338 0.00000 -0.00001 0.00001 0.00000 0.53338 D7 0.02877 0.00000 0.00000 0.00000 0.00000 0.02876 D8 -3.09971 0.00000 0.00000 0.00000 0.00000 -3.09972 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D11 0.72923 0.00000 0.00000 -0.00001 0.00000 0.72923 D12 2.87765 0.00000 0.00000 0.00000 0.00000 2.87765 D13 -1.37162 0.00000 0.00000 0.00000 0.00000 -1.37162 D14 -1.37161 0.00000 0.00000 -0.00001 0.00000 -1.37162 D15 0.77680 0.00000 0.00000 0.00000 0.00000 0.77680 D16 2.81072 0.00000 0.00000 -0.00001 0.00000 2.81072 D17 2.87765 0.00000 0.00000 -0.00001 0.00000 2.87765 D18 -1.25712 0.00000 0.00000 0.00000 0.00000 -1.25712 D19 0.77680 0.00000 0.00000 -0.00001 0.00000 0.77680 D20 -0.51969 0.00000 0.00000 0.00000 0.00000 -0.51969 D21 2.67485 0.00000 0.00000 0.00001 0.00001 2.67486 D22 -2.66117 0.00000 0.00000 0.00000 0.00000 -2.66117 D23 0.53338 0.00000 0.00000 0.00000 0.00001 0.53338 D24 1.59289 0.00000 0.00000 0.00000 0.00000 1.59289 D25 -1.49575 0.00000 0.00000 0.00000 0.00000 -1.49574 D26 0.02877 0.00000 0.00000 0.00000 0.00000 0.02876 D27 -3.09972 0.00000 0.00000 0.00000 0.00000 -3.09972 D28 3.11620 0.00000 0.00000 0.00000 0.00000 3.11619 D29 -0.01229 0.00000 0.00000 0.00000 0.00000 -0.01229 D30 0.24625 0.00000 0.00000 0.00000 0.00000 0.24625 D31 -2.90814 0.00000 0.00000 0.00000 0.00000 -2.90814 D32 -2.90813 0.00000 0.00000 0.00000 0.00000 -2.90814 D33 0.22066 0.00000 0.00000 0.00000 0.00000 0.22066 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.071191D-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) 1.3242 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0765 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5112 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0854 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3242 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0765 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4752 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0762 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0762 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.72 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.4719 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.7375 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.7879 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.4982 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.5437 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.6535 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.8443 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.3536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.788 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.8442 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.6534 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.5436 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.4982 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.3537 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7199 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.4718 -DE/DX = 0.0 ! ! A18 A(5,4,11) 120.7376 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6079 -DE/DX = 0.0 ! ! A20 A(4,5,12) 120.9112 -DE/DX = 0.0 ! ! A21 A(6,5,12) 118.4768 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.608 -DE/DX = 0.0 ! ! A23 A(1,6,13) 120.9111 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.4768 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.7763 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 91.266 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -152.474 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 153.2581 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -85.6996 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 30.5604 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.6481 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.6005 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 178.5447 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.7039 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 41.7818 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 164.8771 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -78.5878 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.5877 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 44.5076 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 161.0427 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 164.8772 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -72.0275 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 44.5076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -29.7763 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 153.2578 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -152.4739 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 30.5602 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 91.266 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -85.6999 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.6481 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -177.6008 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 178.545 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.7039 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 14.1092 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -166.6241 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -166.6238 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 12.6428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369591 -0.837813 0.344557 2 6 0 0.103342 -0.746862 0.019291 3 6 0 0.604034 0.702191 0.047605 4 6 0 0.031333 1.470791 1.215884 5 6 0 -1.161293 1.168096 1.705407 6 6 0 -1.941952 0.049557 1.143673 7 1 0 1.688937 0.716642 0.077250 8 1 0 0.655964 -1.340159 0.748492 9 1 0 0.307060 -1.188188 -0.951191 10 1 0 -1.931518 -1.667953 -0.047877 11 1 0 0.592764 2.301093 1.608685 12 1 0 -1.588579 1.737841 2.512266 13 1 0 -2.981817 -0.034175 1.408004 14 1 0 0.315304 1.208069 -0.874267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511160 0.000000 3 C 2.520911 1.533377 0.000000 4 C 2.837508 2.520913 1.511161 0.000000 5 C 2.432894 2.847693 2.466121 1.324240 0.000000 6 C 1.324240 2.466120 2.847691 2.432894 1.475162 7 H 3.441276 2.158544 1.085404 2.147762 3.313385 8 H 2.125650 1.090470 2.159891 2.917200 3.241829 9 H 2.147763 1.085405 2.158546 3.441280 3.842610 10 H 1.076522 2.234632 3.472136 3.911725 3.422051 11 H 3.911725 3.472137 2.234633 1.076522 2.090395 12 H 3.373561 3.905287 3.457553 2.091897 1.076199 13 H 2.091895 3.457551 3.905285 3.373560 2.201866 14 H 2.917197 2.159891 1.090471 2.125652 2.972651 6 7 8 9 10 6 C 0.000000 7 H 3.842606 0.000000 8 H 2.972650 2.397505 0.000000 9 H 3.313386 2.568200 1.741767 0.000000 10 H 2.090393 4.337010 2.727035 2.461176 0.000000 11 H 3.422051 2.461173 3.742010 4.337012 4.986936 12 H 2.201867 4.208831 4.197970 4.914329 4.274503 13 H 1.076197 4.914324 3.920969 4.208831 2.427334 14 H 3.241826 1.741767 3.040207 2.397505 3.742010 11 12 13 14 11 H 0.000000 12 H 2.427338 0.000000 13 H 4.274504 2.510089 0.000000 14 H 2.727038 3.920974 4.197969 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 0.119233 1.417484 -0.060115 2 6 0 -1.191704 0.728191 0.239757 3 6 0 -1.191647 -0.728282 -0.239757 4 6 0 0.119344 -1.417476 0.060114 5 6 0 1.250425 -0.730192 0.103805 6 6 0 1.250367 0.730288 -0.103806 7 1 0 -2.017449 -1.266015 0.215212 8 1 0 -1.360822 0.759789 1.316570 9 1 0 -2.017550 1.265860 -0.215211 10 1 0 0.119512 2.486361 -0.188182 11 1 0 0.119703 -2.486352 0.188186 12 1 0 2.190682 -1.223522 0.279147 13 1 0 2.190585 1.223692 -0.279143 14 1 0 -1.360764 -0.759892 -1.316570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1012255 5.0965490 2.7003874 ********************************************************************** 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 5.014425 0.344625 -0.043195 -0.025737 -0.054343 0.675413 2 C 0.344625 5.067045 0.348318 -0.043195 -0.006361 -0.059508 3 C -0.043195 0.348318 5.067045 0.344626 -0.059508 -0.006361 4 C -0.025737 -0.043195 0.344626 5.014425 0.675413 -0.054343 5 C -0.054343 -0.006361 -0.059508 0.675413 4.901331 0.406225 6 C 0.675413 -0.059508 -0.006361 -0.054343 0.406225 4.901330 7 H 0.004956 -0.040441 0.404570 -0.039889 0.003413 -0.000356 8 H -0.045095 0.391017 -0.039258 0.001082 0.003204 -0.005083 9 H -0.039889 0.404570 -0.040441 0.004956 -0.000356 0.003413 10 H 0.392573 -0.036338 0.002872 -0.000123 0.003091 -0.032528 11 H -0.000123 0.002872 -0.036338 0.392573 -0.032528 0.003091 12 H 0.003022 0.000012 0.003357 -0.034763 0.388816 -0.035093 13 H -0.034763 0.003357 0.000012 0.003022 -0.035093 0.388817 14 H 0.001082 -0.039258 0.391017 -0.045095 -0.005083 0.003204 7 8 9 10 11 12 1 C 0.004956 -0.045095 -0.039889 0.392573 -0.000123 0.003022 2 C -0.040441 0.391017 0.404570 -0.036338 0.002872 0.000012 3 C 0.404570 -0.039258 -0.040441 0.002872 -0.036338 0.003357 4 C -0.039889 0.001082 0.004956 -0.000123 0.392573 -0.034763 5 C 0.003413 0.003204 -0.000356 0.003091 -0.032528 0.388816 6 C -0.000356 -0.005083 0.003413 -0.032528 0.003091 -0.035093 7 H 0.537509 -0.004383 -0.001577 -0.000059 -0.002934 -0.000077 8 H -0.004383 0.547787 -0.029869 0.001274 -0.000079 0.000004 9 H -0.001577 -0.029869 0.537509 -0.002934 -0.000059 0.000004 10 H -0.000059 0.001274 -0.002934 0.490336 0.000007 -0.000101 11 H -0.002934 -0.000079 -0.000059 0.000007 0.490336 -0.003187 12 H -0.000077 0.000004 0.000004 -0.000101 -0.003187 0.490359 13 H 0.000004 -0.000137 -0.000077 -0.003188 -0.000101 -0.001268 14 H -0.029869 0.005024 -0.004383 -0.000079 0.001274 -0.000137 13 14 1 C -0.034763 0.001082 2 C 0.003357 -0.039258 3 C 0.000012 0.391017 4 C 0.003022 -0.045095 5 C -0.035093 -0.005083 6 C 0.388817 0.003204 7 H 0.000004 -0.029869 8 H -0.000137 0.005024 9 H -0.000077 -0.004383 10 H -0.003188 -0.000079 11 H -0.000101 0.001274 12 H -0.001268 -0.000137 13 H 0.490359 0.000004 14 H 0.000004 0.547787 Mulliken charges: 1 1 C -0.192952 2 C -0.336715 3 C -0.336715 4 C -0.192953 5 C -0.188221 6 C -0.188222 7 H 0.169132 8 H 0.174511 9 H 0.169132 10 H 0.185195 11 H 0.185195 12 H 0.189052 13 H 0.189052 14 H 0.174510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007758 2 C 0.006927 3 C 0.006927 4 C -0.007758 5 C 0.000831 6 C 0.000830 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= 0.0002 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= 0.0005 YYYX= -0.0004 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= 0.0001 N-N= 2.198405617844D+02 E-N=-9.792219036141D+02 KE= 2.316857555454D+02 1\1\GINC-CX1-15-34-1\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,-1.3695913486,-0.837813476,0.344557319\C,0 .1033424414,-0.7468616167,0.0192909507\C,0.6040338868,0.702190797,0.04 76053767\C,0.0313325217,1.4707905664,1.2158842871\C,-1.1612928935,1.16 80963664,1.7054069716\C,-1.9419523695,0.0495574348,1.1436733579\H,1.68 89370982,0.7166421181,0.0772499215\H,0.6559638179,-1.3401587921,0.7484 91857\H,0.3070601239,-1.1881877423,-0.9511910242\H,-1.9315184834,-1.66 79534649,-0.0478769066\H,0.5927642037,2.301092909,1.6086850469\H,-1.58 85790517,1.7378411222,2.5122658345\H,-2.9818173022,-0.0341752293,1.408 004187\H,0.3153038754,1.2080688674,-0.8742671791\\Version=ES64L-G09Rev D.01\State=1-A\HF=-231.8318977\RMSD=5.383e-10\RMSF=3.437e-07\Dipole=0. 1058259,-0.035058,-0.0772622\Quadrupole=0.7963372,-0.0613663,-0.734970 9,0.6587112,-0.9775644,1.5161814\PG=C01 [X(C6H8)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 5 minutes 3.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 5 15:49:44 2014.