Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65249/Gau-28875.inp -scrdir=/home/scan-user-1/run/65249/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861481.cx1b/rwf --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.66747 -1.22476 0.26331 C -0.27231 -1.22476 0.26331 C -1.66725 1.19142 0.26164 C -2.36485 -0.01678 0.26263 H -2.20249 2.11793 0.26071 H -3.43485 -0.01661 0.26246 H -2.20243 -2.15143 0.26375 H 0.26238 -2.15159 0.26459 C 0.42523 -0.01701 0.26331 H 1.04374 -0.01786 -0.60981 H 1.04224 -0.01682 1.1375 C -0.27243 1.1915 0.26211 H 0.03659 1.7259 -0.61186 H 0.03592 1.72733 1.13545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,5) 1.07 estimate D2E/DX2 ! ! R8 R(3,12) 1.3948 estimate D2E/DX2 ! ! R9 R(4,6) 1.07 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0086 estimate D2E/DX2 ! ! A6 A(8,2,9) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,5) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.0047 estimate D2E/DX2 ! ! A9 A(5,3,12) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,6) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,6) 119.992 estimate D2E/DX2 ! ! A13 A(2,9,10) 106.7628 estimate D2E/DX2 ! ! A14 A(2,9,11) 106.7711 estimate D2E/DX2 ! ! A15 A(2,9,12) 119.9942 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7976 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7893 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.994 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7711 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.767 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7893 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7935 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0323 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,6) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -121.5468 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 121.4291 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0568 estimate D2E/DX2 ! ! D12 D(8,2,9,10) 58.5323 estimate D2E/DX2 ! ! D13 D(8,2,9,11) -58.4918 estimate D2E/DX2 ! ! D14 D(8,2,9,12) -179.9777 estimate D2E/DX2 ! ! D15 D(5,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(5,3,4,6) 0.0007 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(12,3,4,6) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,12,9) 0.0131 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 121.499 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -121.4748 estimate D2E/DX2 ! ! D22 D(5,3,12,9) -179.9995 estimate D2E/DX2 ! ! D23 D(5,3,12,13) -58.5136 estimate D2E/DX2 ! ! D24 D(5,3,12,14) 58.5126 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0341 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -121.4428 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 121.509 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 121.5069 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.03 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0182 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -121.4428 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.0803 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.032 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 -1.667470 -1.224759 0.263314 2 6 0 -0.272310 -1.224759 0.263314 3 6 0 -1.667251 1.191423 0.261636 4 6 0 -2.364852 -0.016783 0.262632 5 1 0 -2.202486 2.117934 0.260708 6 1 0 -3.434852 -0.016605 0.262456 7 1 0 -2.202425 -2.151432 0.263752 8 1 0 0.262379 -2.151585 0.264593 9 6 0 0.425228 -0.017008 0.263314 10 1 0 1.043743 -0.017863 -0.609806 11 1 0 1.042242 -0.016825 1.137495 12 6 0 -0.272426 1.191501 0.262115 13 1 0 0.036592 1.725902 -0.611855 14 1 0 0.035917 1.727332 1.135447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 3.385239 3.859946 1.070000 2.140884 0.000000 6 H 2.140859 3.385455 2.140968 1.070000 2.464749 7 H 1.070000 2.141044 3.385424 2.140820 4.269367 8 H 2.140870 1.070000 3.859946 3.385222 4.929946 9 C 2.416205 1.394712 2.416356 2.790080 3.385685 10 H 3.093479 1.987695 3.093747 3.518475 3.982138 11 H 3.092869 1.987799 3.093274 3.517624 3.981734 12 C 2.790065 2.416260 1.394825 2.416236 2.140890 13 H 3.517975 3.093177 1.987897 3.093317 2.434856 14 H 3.518094 3.093617 1.987845 3.093128 2.434787 6 7 8 9 10 6 H 0.000000 7 H 2.465028 0.000000 8 H 4.269386 2.464804 0.000000 9 C 3.860080 3.385310 2.140780 0.000000 10 H 4.562747 3.981561 2.434723 1.070000 0.000000 11 H 4.561805 3.980935 2.434614 1.070000 1.747303 12 C 3.385330 3.860065 3.385594 1.395427 1.988745 13 H 3.981416 4.562193 3.981714 1.988641 2.013721 14 H 3.981164 4.562329 3.981918 1.988694 2.665957 11 12 13 14 11 H 0.000000 12 C 1.988641 0.000000 13 H 2.666206 1.070000 0.000000 14 H 2.013648 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269091 0.698252 -0.000026 2 6 0 0.060361 1.394990 -0.000373 3 6 0 0.062269 -1.394956 -0.000178 4 6 0 1.270025 -0.696577 0.000229 5 1 0 0.063286 -2.464955 -0.000386 6 1 0 2.196956 -1.231085 0.000320 7 1 0 2.195339 1.233943 -0.000040 8 1 0 0.059974 2.464989 0.000188 9 6 0 -1.147114 0.696974 0.000216 10 1 0 -1.682640 1.006012 -0.873058 11 1 0 -1.681683 1.005536 0.874244 12 6 0 -1.146210 -0.698453 -0.000046 13 1 0 -1.680900 -1.007709 -0.873755 14 1 0 -1.680856 -1.008111 0.873548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4616543 5.3494190 2.7944353 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2677582294 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882945. SCF Done: E(RAM1) = 0.849199908211E-01 A.U. after 12 cycles Convg = 0.5734D-08 -V/T = 1.0042 ********************************************************************** 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) Virtual (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 -- -1.49191 -1.19970 -1.17567 -0.87832 -0.85622 Alpha occ. eigenvalues -- -0.65482 -0.61798 -0.60672 -0.56412 -0.51578 Alpha occ. eigenvalues -- -0.50369 -0.46577 -0.43293 -0.42642 -0.41771 Alpha occ. eigenvalues -- -0.30445 Alpha virt. eigenvalues -- 0.00304 0.07888 0.14335 0.14547 0.14874 Alpha virt. eigenvalues -- 0.16395 0.16683 0.17731 0.18116 0.18810 Alpha virt. eigenvalues -- 0.18886 0.19087 0.20116 0.21525 0.21619 Alpha virt. eigenvalues -- 0.22544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156390 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156399 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143295 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874151 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875168 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874162 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.121804 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914589 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914588 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121808 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.914597 0.000000 14 H 0.000000 0.914589 Mulliken atomic charges: 1 1 C -0.143298 2 C -0.156390 3 C -0.156399 4 C -0.143295 5 H 0.125849 6 H 0.124832 7 H 0.124837 8 H 0.125838 9 C -0.121804 10 H 0.085411 11 H 0.085412 12 C -0.121808 13 H 0.085403 14 H 0.085411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018461 2 C -0.030552 3 C -0.030550 4 C -0.018463 9 C 0.049019 12 C 0.049006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5386 Y= -0.0003 Z= 0.0008 Tot= 0.5386 N-N= 1.342677582294D+02 E-N=-2.256969334544D+02 KE=-2.044429252809D+01 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 0.076911122 -0.028122794 0.000008759 2 6 -0.115571030 -0.063381639 0.000091201 3 6 -0.112518936 -0.068373541 0.000054640 4 6 0.014093898 0.080665398 -0.000104178 5 1 -0.010656115 0.019157478 -0.000017448 6 1 -0.021571222 -0.000550868 0.000003776 7 1 -0.011254924 -0.018407488 0.000007497 8 1 0.011261350 -0.018816521 -0.000021280 9 6 0.069561500 -0.044698184 0.000046803 10 1 0.037499933 -0.004977421 -0.036992675 11 1 0.037432910 -0.004961117 0.037065964 12 6 -0.004035101 0.082607717 -0.000095412 13 1 0.014433600 0.034901794 -0.037049393 14 1 0.014413015 0.034957184 0.037001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.115571030 RMS 0.042226133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.152730519 RMS 0.030763918 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 --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04424 0.04674 0.06617 Eigenvalues --- 0.06826 0.10961 0.10965 0.11004 0.13218 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42169 0.42239 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.22780497D-01 EMin= 2.15138221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05733890 RMS(Int)= 0.00064032 Iteration 2 RMS(Cart)= 0.00081538 RMS(Int)= 0.00022701 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00022701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03617 0.00000 -0.04192 -0.04212 2.59435 R2 2.63584 0.05899 0.00000 0.05713 0.05675 2.69259 R3 2.02201 0.02157 0.00000 0.02747 0.02747 2.04948 R4 2.02201 0.02193 0.00000 0.02792 0.02792 2.04993 R5 2.63562 0.10131 0.00000 0.11174 0.11192 2.74754 R6 2.63643 -0.03614 0.00000 -0.04190 -0.04209 2.59434 R7 2.02201 0.02192 0.00000 0.02792 0.02792 2.04992 R8 2.63584 0.10117 0.00000 0.11162 0.11180 2.74764 R9 2.02201 0.02157 0.00000 0.02747 0.02747 2.04948 R10 2.02201 0.05187 0.00000 0.06606 0.06606 2.08806 R11 2.02201 0.05187 0.00000 0.06606 0.06606 2.08806 R12 2.63697 0.15273 0.00000 0.17032 0.17071 2.80768 R13 2.02201 0.05186 0.00000 0.06605 0.06605 2.08806 R14 2.02201 0.05186 0.00000 0.06605 0.06605 2.08805 A1 2.09437 0.01958 0.00000 0.01910 0.01844 2.11281 A2 2.09435 -0.00924 0.00000 -0.00832 -0.00799 2.08636 A3 2.09447 -0.01034 0.00000 -0.01078 -0.01045 2.08402 A4 2.09406 -0.00536 0.00000 -0.00931 -0.00926 2.08480 A5 2.09455 0.01143 0.00000 0.02020 0.02010 2.11465 A6 2.09458 -0.00607 0.00000 -0.01089 -0.01084 2.08374 A7 2.09411 -0.00537 0.00000 -0.00931 -0.00926 2.08485 A8 2.09448 0.01146 0.00000 0.02023 0.02013 2.11461 A9 2.09459 -0.00609 0.00000 -0.01092 -0.01087 2.08372 A10 2.09440 0.01959 0.00000 0.01911 0.01844 2.11284 A11 2.09453 -0.01036 0.00000 -0.01080 -0.01047 2.08406 A12 2.09426 -0.00923 0.00000 -0.00830 -0.00797 2.08628 A13 1.86336 0.00662 0.00000 0.00480 0.00488 1.86824 A14 1.86351 0.00658 0.00000 0.00471 0.00479 1.86830 A15 2.09429 -0.03103 0.00000 -0.03932 -0.03855 2.05574 A16 1.91063 -0.00944 0.00000 -0.02039 -0.02064 1.89000 A17 1.86397 0.01362 0.00000 0.02445 0.02420 1.88817 A18 1.86382 0.01364 0.00000 0.02450 0.02425 1.88808 A19 2.09429 -0.03103 0.00000 -0.03932 -0.03856 2.05573 A20 1.86351 0.00658 0.00000 0.00472 0.00480 1.86831 A21 1.86343 0.00660 0.00000 0.00475 0.00483 1.86827 A22 1.86383 0.01365 0.00000 0.02452 0.02427 1.88810 A23 1.86390 0.01362 0.00000 0.02447 0.02423 1.88813 A24 1.91063 -0.00944 0.00000 -0.02039 -0.02063 1.89000 D1 3.14078 0.00003 0.00000 0.00011 0.00011 3.14088 D2 0.00056 0.00000 0.00000 -0.00002 -0.00002 0.00054 D3 -0.00091 0.00002 0.00000 0.00009 0.00008 -0.00082 D4 -3.14112 0.00000 0.00000 -0.00004 -0.00005 -3.14117 D5 0.00026 0.00000 0.00000 -0.00001 -0.00002 0.00024 D6 3.14140 0.00001 0.00000 0.00002 0.00002 3.14143 D7 -3.14124 0.00001 0.00000 0.00001 0.00000 -3.14124 D8 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00005 D9 -2.12139 -0.00218 0.00000 -0.00937 -0.00948 -2.13087 D10 2.11934 0.00222 0.00000 0.00950 0.00961 2.12894 D11 -0.00099 0.00002 0.00000 0.00007 0.00007 -0.00092 D12 1.02158 -0.00221 0.00000 -0.00950 -0.00961 1.01197 D13 -1.02087 0.00219 0.00000 0.00937 0.00948 -1.01140 D14 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14127 D15 3.14116 0.00000 0.00000 0.00002 0.00002 3.14118 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -0.00066 0.00001 0.00000 0.00006 0.00006 -0.00060 D18 3.14138 0.00001 0.00000 0.00002 0.00002 3.14141 D19 0.00023 -0.00002 0.00000 -0.00005 -0.00005 0.00018 D20 2.12056 0.00219 0.00000 0.00940 0.00951 2.13007 D21 -2.12014 -0.00221 0.00000 -0.00948 -0.00959 -2.12972 D22 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D23 -1.02126 0.00220 0.00000 0.00944 0.00955 -1.01170 D24 1.02124 -0.00220 0.00000 -0.00944 -0.00955 1.01169 D25 0.00060 -0.00001 0.00000 -0.00003 -0.00003 0.00056 D26 -2.11958 0.00126 0.00000 0.00027 0.00040 -2.11917 D27 2.12073 -0.00128 0.00000 -0.00033 -0.00046 2.12027 D28 2.12070 -0.00127 0.00000 -0.00029 -0.00042 2.12028 D29 0.00052 0.00001 0.00000 0.00001 0.00001 0.00054 D30 -2.04235 -0.00254 0.00000 -0.00058 -0.00085 -2.04320 D31 -2.11958 0.00127 0.00000 0.00029 0.00042 -2.11915 D32 2.04344 0.00254 0.00000 0.00059 0.00086 2.04429 D33 0.00056 0.00000 0.00000 -0.00001 -0.00001 0.00055 Item Value Threshold Converged? Maximum Force 0.152731 0.000450 NO RMS Force 0.030764 0.000300 NO Maximum Displacement 0.181139 0.001800 NO RMS Displacement 0.057326 0.001200 NO Predicted change in Energy=-5.855210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666374 -1.241471 0.263330 2 6 0 -0.293738 -1.266798 0.263382 3 6 0 -1.714318 1.193884 0.261633 4 6 0 -2.378755 -0.007480 0.262597 5 1 0 -2.282743 2.117801 0.260697 6 1 0 -3.463235 -0.018641 0.262415 7 1 0 -2.218390 -2.175011 0.263748 8 1 0 0.222095 -2.221081 0.264619 9 6 0 0.481405 -0.036722 0.263363 10 1 0 1.128903 -0.061992 -0.631642 11 1 0 1.127403 -0.060946 1.159482 12 6 0 -0.261415 1.250020 0.262071 13 1 0 0.040915 1.821722 -0.633849 14 1 0 0.040275 1.823186 1.157269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372869 0.000000 3 C 2.435828 2.841304 0.000000 4 C 1.424858 2.435811 1.372863 0.000000 5 H 3.415352 3.925769 1.084772 2.127449 0.000000 6 H 2.173482 3.406406 2.128128 1.084538 2.440891 7 H 1.084536 2.128176 3.406399 2.173456 4.293296 8 H 2.127429 1.084777 3.925773 3.415327 5.010003 9 C 2.462595 1.453938 2.517061 2.860309 3.504639 10 H 3.163181 2.067978 3.234048 3.620262 4.145732 11 H 3.162581 2.068023 3.233590 3.619447 4.145340 12 C 2.860322 2.517026 1.453987 2.462607 2.199731 13 H 3.619795 3.233570 2.068069 3.162972 2.507442 14 H 3.619932 3.233977 2.068038 3.162828 2.507400 6 7 8 9 10 6 H 0.000000 7 H 2.489894 0.000000 8 H 4.293298 2.440920 0.000000 9 C 3.944682 3.444005 2.199697 0.000000 10 H 4.678562 4.058441 2.507438 1.104956 0.000000 11 H 4.677656 4.057824 2.507298 1.104956 1.791125 12 C 3.444003 3.944692 3.504616 1.485762 2.110233 13 H 4.058238 4.678035 4.145398 2.110174 2.175339 14 H 4.058038 4.678197 4.145598 2.110195 2.817661 11 12 13 14 11 H 0.000000 12 C 2.110164 0.000000 13 H 2.817965 1.104952 0.000000 14 H 2.175271 1.104951 1.791119 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274929 0.712745 -0.000025 2 6 0 0.098656 1.420665 -0.000353 3 6 0 0.099374 -1.420639 -0.000149 4 6 0 1.275275 -0.712114 0.000222 5 1 0 0.129992 -2.504979 -0.000343 6 1 0 2.220193 -1.244421 0.000321 7 1 0 2.219608 1.245473 -0.000057 8 1 0 0.128766 2.505024 0.000136 9 6 0 -1.187485 0.742596 0.000210 10 1 0 -1.735777 1.087460 -0.894984 11 1 0 -1.734840 1.087035 0.896141 12 6 0 -1.187137 -0.743165 -0.000061 13 1 0 -1.734796 -1.087879 -0.895695 14 1 0 -1.734813 -1.088236 0.895424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1760046 5.1378637 2.6664009 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3054138776 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882945. SCF Done: E(RAM1) = 0.361213271877E-01 A.U. after 11 cycles Convg = 0.5004D-08 -V/T = 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043945898 -0.008734470 -0.000001852 2 6 -0.059116025 -0.007656892 0.000084395 3 6 -0.036134376 -0.047362291 0.000055894 4 6 0.014401475 0.042430028 -0.000073682 5 1 -0.001936946 0.010350594 -0.000006587 6 1 -0.010831062 -0.002637996 0.000005673 7 1 -0.007695101 -0.008062832 0.000003083 8 1 0.007995728 -0.006852808 -0.000029919 9 6 0.014045633 -0.010750593 -0.000010741 10 1 0.013034685 -0.000819203 -0.011438979 11 1 0.013013969 -0.000822238 0.011464177 12 6 -0.002321812 0.017537665 -0.000036096 13 1 0.005801185 0.011682129 -0.011460218 14 1 0.005796747 0.011698908 0.011444853 ------------------------------------------------------------------- Cartesian Forces: Max 0.059116025 RMS 0.017874808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033657943 RMS 0.009672547 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= -4.88D-02 DEPred=-5.86D-02 R= 8.33D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0347D-01 Trust test= 8.33D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04532 0.04765 0.06603 Eigenvalues --- 0.06843 0.10731 0.10762 0.10833 0.13010 Eigenvalues --- 0.15936 0.16000 0.16000 0.16000 0.21857 Eigenvalues --- 0.22000 0.22106 0.36937 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37807 Eigenvalues --- 0.42308 0.42584 0.45160 0.46455 0.46468 Eigenvalues --- 0.68325 RFO step: Lambda=-6.52530923D-03 EMin= 2.15146351D-02 Quartic linear search produced a step of 0.52641. Iteration 1 RMS(Cart)= 0.03047526 RMS(Int)= 0.00052503 Iteration 2 RMS(Cart)= 0.00061560 RMS(Int)= 0.00026437 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59435 -0.02789 -0.02217 -0.05834 -0.08076 2.51359 R2 2.69259 0.01680 0.02987 0.00105 0.03045 2.72304 R3 2.04948 0.01086 0.01446 0.02041 0.03487 2.08435 R4 2.04993 0.00983 0.01470 0.01589 0.03059 2.08052 R5 2.74754 0.02658 0.05892 -0.00408 0.05504 2.80258 R6 2.59434 -0.02788 -0.02216 -0.05834 -0.08074 2.51360 R7 2.04992 0.00983 0.01469 0.01590 0.03060 2.08052 R8 2.74764 0.02654 0.05885 -0.00410 0.05496 2.80260 R9 2.04948 0.01086 0.01446 0.02041 0.03487 2.08435 R10 2.08806 0.01692 0.03477 0.01210 0.04687 2.13493 R11 2.08806 0.01692 0.03477 0.01210 0.04688 2.13494 R12 2.80768 0.03366 0.08986 -0.02681 0.06353 2.87121 R13 2.08806 0.01692 0.03477 0.01211 0.04688 2.13494 R14 2.08805 0.01692 0.03477 0.01211 0.04688 2.13493 A1 2.11281 0.00364 0.00971 -0.01283 -0.00396 2.10884 A2 2.08636 0.00076 -0.00421 0.02890 0.02511 2.11146 A3 2.08402 -0.00440 -0.00550 -0.01607 -0.02115 2.06288 A4 2.08480 0.00012 -0.00487 0.01946 0.01467 2.09947 A5 2.11465 0.00750 0.01058 0.03045 0.04088 2.15552 A6 2.08374 -0.00762 -0.00571 -0.04991 -0.05554 2.02819 A7 2.08485 0.00011 -0.00488 0.01943 0.01463 2.09949 A8 2.11461 0.00751 0.01060 0.03047 0.04091 2.15552 A9 2.08372 -0.00762 -0.00572 -0.04990 -0.05554 2.02818 A10 2.11284 0.00364 0.00971 -0.01286 -0.00399 2.10885 A11 2.08406 -0.00441 -0.00551 -0.01609 -0.02118 2.06288 A12 2.08628 0.00077 -0.00420 0.02895 0.02517 2.11146 A13 1.86824 0.00352 0.00257 0.01589 0.01850 1.88673 A14 1.86830 0.00350 0.00252 0.01570 0.01827 1.88657 A15 2.05574 -0.01115 -0.02029 -0.01762 -0.03692 2.01882 A16 1.89000 -0.00374 -0.01086 -0.02145 -0.03250 1.85749 A17 1.88817 0.00399 0.01274 0.00296 0.01562 1.90379 A18 1.88808 0.00400 0.01277 0.00306 0.01573 1.90381 A19 2.05573 -0.01115 -0.02030 -0.01761 -0.03691 2.01882 A20 1.86831 0.00350 0.00253 0.01574 0.01832 1.88662 A21 1.86827 0.00351 0.00254 0.01580 0.01839 1.88665 A22 1.88810 0.00400 0.01278 0.00306 0.01575 1.90385 A23 1.88813 0.00399 0.01275 0.00298 0.01565 1.90377 A24 1.89000 -0.00374 -0.01086 -0.02144 -0.03250 1.85750 D1 3.14088 0.00002 0.00006 0.00077 0.00085 -3.14145 D2 0.00054 0.00000 -0.00001 -0.00033 -0.00035 0.00019 D3 -0.00082 0.00002 0.00004 0.00065 0.00071 -0.00011 D4 -3.14117 -0.00001 -0.00002 -0.00045 -0.00049 3.14153 D5 0.00024 0.00000 -0.00001 -0.00021 -0.00022 0.00003 D6 3.14143 0.00000 0.00001 0.00018 0.00019 -3.14157 D7 -3.14124 0.00000 0.00000 -0.00009 -0.00008 -3.14132 D8 -0.00005 0.00001 0.00002 0.00030 0.00032 0.00027 D9 -2.13087 -0.00043 -0.00499 -0.00417 -0.00917 -2.14004 D10 2.12894 0.00046 0.00506 0.00513 0.01020 2.13914 D11 -0.00092 0.00001 0.00004 0.00050 0.00053 -0.00040 D12 1.01197 -0.00045 -0.00506 -0.00532 -0.01038 1.00160 D13 -1.01140 0.00043 0.00499 0.00398 0.00900 -1.00240 D14 -3.14127 -0.00002 -0.00003 -0.00066 -0.00068 3.14124 D15 3.14118 0.00000 0.00001 0.00026 0.00026 3.14144 D16 0.00000 0.00000 -0.00001 -0.00013 -0.00014 -0.00015 D17 -0.00060 0.00001 0.00003 0.00056 0.00059 -0.00001 D18 3.14141 0.00000 0.00001 0.00017 0.00018 3.14159 D19 0.00018 -0.00001 -0.00003 -0.00036 -0.00039 -0.00021 D20 2.13007 0.00044 0.00501 0.00432 0.00935 2.13942 D21 -2.12972 -0.00045 -0.00505 -0.00499 -0.01004 -2.13976 D22 3.14159 0.00000 -0.00001 -0.00006 -0.00007 3.14152 D23 -1.01170 0.00044 0.00503 0.00463 0.00968 -1.00203 D24 1.01169 -0.00044 -0.00503 -0.00468 -0.00972 1.00197 D25 0.00056 -0.00001 -0.00002 -0.00016 -0.00018 0.00038 D26 -2.11917 -0.00007 0.00021 -0.01120 -0.01092 -2.13009 D27 2.12027 0.00006 -0.00024 0.01089 0.01057 2.13084 D28 2.12028 0.00007 -0.00022 0.01098 0.01069 2.13097 D29 0.00054 0.00000 0.00001 -0.00006 -0.00005 0.00049 D30 -2.04320 0.00013 -0.00045 0.02203 0.02144 -2.02176 D31 -2.11915 -0.00007 0.00022 -0.01114 -0.01084 -2.12999 D32 2.04429 -0.00013 0.00045 -0.02218 -0.02158 2.02271 D33 0.00055 0.00000 0.00000 -0.00008 -0.00009 0.00047 Item Value Threshold Converged? Maximum Force 0.033658 0.000450 NO RMS Force 0.009673 0.000300 NO Maximum Displacement 0.099669 0.001800 NO RMS Displacement 0.030361 0.001200 NO Predicted change in Energy=-7.166346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663913 -1.249344 0.263437 2 6 0 -0.333918 -1.268619 0.263799 3 6 0 -1.735945 1.160001 0.261774 4 6 0 -2.384346 -0.001396 0.262413 5 1 0 -2.295288 2.108290 0.260848 6 1 0 -3.486791 -0.036104 0.262171 7 1 0 -2.245273 -2.186684 0.263674 8 1 0 0.207559 -2.227225 0.264447 9 6 0 0.502526 -0.043941 0.263433 10 1 0 1.178700 -0.080946 -0.640875 11 1 0 1.177477 -0.079787 1.168706 12 6 0 -0.257103 1.271914 0.262057 13 1 0 0.049388 1.874384 -0.643177 14 1 0 0.048956 1.875929 1.166406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330134 0.000000 3 C 2.410422 2.804260 0.000000 4 C 1.440972 2.410417 1.330138 0.000000 5 H 3.416482 3.905188 1.100963 2.111566 0.000000 6 H 2.189712 3.385218 2.120408 1.102992 2.453183 7 H 1.102989 2.120406 3.385220 2.189709 4.295266 8 H 2.111554 1.100966 3.905191 3.416474 5.006092 9 C 2.479204 1.483063 2.541698 2.887185 3.529854 10 H 3.203652 2.125327 3.293915 3.676622 4.204100 11 H 3.203259 2.125204 3.293573 3.676152 4.203806 12 C 2.887189 2.541695 1.483071 2.479210 2.203118 13 H 3.676279 3.293629 2.125251 3.203389 2.523783 14 H 3.676494 3.293854 2.125273 3.203515 2.523789 6 7 8 9 10 6 H 0.000000 7 H 2.483216 0.000000 8 H 4.295258 2.453168 0.000000 9 C 3.989325 3.484501 2.203120 0.000000 10 H 4.752295 4.120186 2.523735 1.129759 0.000000 11 H 4.751748 4.119868 2.523869 1.129762 1.809582 12 C 3.484509 3.989327 3.529858 1.519379 2.169573 13 H 4.119973 4.751854 4.203807 2.169619 2.258022 14 H 4.120075 4.752182 4.204112 2.169559 2.893432 11 12 13 14 11 H 0.000000 12 C 2.169591 0.000000 13 H 2.893837 1.129759 0.000000 14 H 2.257961 1.129758 1.809585 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271736 0.720460 0.000003 2 6 0 0.129549 1.402125 -0.000080 3 6 0 0.129490 -1.402135 0.000014 4 6 0 1.271705 -0.720512 0.000068 5 1 0 0.139774 -2.503050 -0.000081 6 1 0 2.243816 -1.241656 0.000159 7 1 0 2.243867 1.241560 -0.000214 8 1 0 0.139896 2.503042 -0.000264 9 6 0 -1.207158 0.759717 0.000123 10 1 0 -1.774303 1.129156 -0.904429 11 1 0 -1.773710 1.128908 0.905153 12 6 0 -1.207196 -0.759662 -0.000105 13 1 0 -1.773907 -1.128866 -0.905026 14 1 0 -1.774193 -1.129053 0.904559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1745012 5.0386544 2.6408869 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7518484346 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882945. SCF Done: E(RAM1) = 0.286753857382E-01 A.U. after 11 cycles Convg = 0.3145D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014804686 -0.008142430 -0.000016542 2 6 0.017440692 -0.000675819 0.000002451 3 6 0.008141243 0.015434961 -0.000016595 4 6 -0.014455292 -0.008742632 0.000010866 5 1 0.001923173 0.002012797 0.000003883 6 1 0.001094330 -0.001823269 0.000000355 7 1 -0.001032384 0.001857949 0.000006023 8 1 0.002705618 0.000660678 0.000001713 9 6 0.003796221 -0.002243556 0.000007519 10 1 -0.001586609 -0.000009802 0.002398608 11 1 -0.001576879 -0.000005106 -0.002399640 12 6 -0.000053445 0.004408189 0.000000086 13 1 -0.000795400 -0.001366455 0.002399365 14 1 -0.000796582 -0.001365505 -0.002398092 ------------------------------------------------------------------- Cartesian Forces: Max 0.017440692 RMS 0.005512904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019288586 RMS 0.003603955 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 1 2 3 DE= -7.45D-03 DEPred=-7.17D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2622D-01 Trust test= 1.04D+00 RLast= 2.42D-01 DXMaxT set to 7.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04621 0.04819 0.06601 Eigenvalues --- 0.06782 0.10505 0.10543 0.10588 0.12836 Eigenvalues --- 0.14883 0.16000 0.16000 0.16000 0.21609 Eigenvalues --- 0.22000 0.22008 0.36188 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37852 Eigenvalues --- 0.42201 0.44428 0.46455 0.46468 0.54396 Eigenvalues --- 0.56714 RFO step: Lambda=-1.36991866D-03 EMin= 2.15156696D-02 Quartic linear search produced a step of -0.14512. Iteration 1 RMS(Cart)= 0.01242139 RMS(Int)= 0.00008313 Iteration 2 RMS(Cart)= 0.00008706 RMS(Int)= 0.00002820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51359 0.01929 0.01172 0.02152 0.03326 2.54685 R2 2.72304 0.00692 -0.00442 0.02045 0.01608 2.73913 R3 2.08435 -0.00103 -0.00506 0.00423 -0.00083 2.08351 R4 2.08052 0.00076 -0.00444 0.00760 0.00316 2.08368 R5 2.80258 -0.00022 -0.00799 0.00994 0.00193 2.80451 R6 2.51360 0.01928 0.01172 0.02151 0.03325 2.54685 R7 2.08052 0.00076 -0.00444 0.00760 0.00316 2.08368 R8 2.80260 -0.00023 -0.00798 0.00992 0.00192 2.80452 R9 2.08435 -0.00104 -0.00506 0.00422 -0.00084 2.08352 R10 2.13493 -0.00287 -0.00680 0.00247 -0.00433 2.13060 R11 2.13494 -0.00286 -0.00680 0.00248 -0.00432 2.13062 R12 2.87121 0.00297 -0.00922 0.01709 0.00782 2.87903 R13 2.13494 -0.00287 -0.00680 0.00248 -0.00432 2.13061 R14 2.13493 -0.00287 -0.00680 0.00248 -0.00432 2.13061 A1 2.10884 -0.00220 0.00057 -0.00459 -0.00392 2.10492 A2 2.11146 0.00303 -0.00364 0.01703 0.01334 2.12480 A3 2.06288 -0.00084 0.00307 -0.01244 -0.00942 2.05346 A4 2.09947 0.00312 -0.00213 0.01897 0.01684 2.11630 A5 2.15552 -0.00066 -0.00593 0.00518 -0.00073 2.15479 A6 2.02819 -0.00246 0.00806 -0.02416 -0.01610 2.01209 A7 2.09949 0.00312 -0.00212 0.01896 0.01682 2.11631 A8 2.15552 -0.00066 -0.00594 0.00520 -0.00072 2.15479 A9 2.02818 -0.00246 0.00806 -0.02415 -0.01610 2.01208 A10 2.10885 -0.00220 0.00058 -0.00460 -0.00393 2.10492 A11 2.06288 -0.00084 0.00307 -0.01245 -0.00942 2.05346 A12 2.11146 0.00303 -0.00365 0.01704 0.01334 2.12480 A13 1.88673 -0.00095 -0.00268 0.00162 -0.00106 1.88567 A14 1.88657 -0.00094 -0.00265 0.00166 -0.00099 1.88558 A15 2.01882 0.00286 0.00536 -0.00060 0.00465 2.02347 A16 1.85749 0.00023 0.00472 -0.00816 -0.00344 1.85406 A17 1.90379 -0.00069 -0.00227 0.00235 0.00008 1.90387 A18 1.90381 -0.00069 -0.00228 0.00234 0.00006 1.90387 A19 2.01882 0.00286 0.00536 -0.00059 0.00466 2.02347 A20 1.88662 -0.00094 -0.00266 0.00164 -0.00101 1.88561 A21 1.88665 -0.00094 -0.00267 0.00164 -0.00103 1.88563 A22 1.90385 -0.00069 -0.00229 0.00234 0.00005 1.90390 A23 1.90377 -0.00069 -0.00227 0.00234 0.00007 1.90384 A24 1.85750 0.00023 0.00472 -0.00816 -0.00344 1.85406 D1 -3.14145 0.00000 -0.00012 0.00009 -0.00004 -3.14149 D2 0.00019 0.00000 0.00005 -0.00015 -0.00010 0.00009 D3 -0.00011 0.00000 -0.00010 0.00028 0.00017 0.00006 D4 3.14153 0.00000 0.00007 0.00003 0.00011 -3.14155 D5 0.00003 0.00000 0.00003 0.00007 0.00010 0.00013 D6 -3.14157 0.00000 -0.00003 0.00012 0.00009 -3.14148 D7 -3.14132 0.00000 0.00001 -0.00012 -0.00010 -3.14142 D8 0.00027 0.00000 -0.00005 -0.00007 -0.00011 0.00015 D9 -2.14004 -0.00035 0.00133 -0.00380 -0.00247 -2.14252 D10 2.13914 0.00034 -0.00148 0.00406 0.00258 2.14173 D11 -0.00040 0.00000 -0.00008 0.00012 0.00004 -0.00036 D12 1.00160 -0.00034 0.00151 -0.00404 -0.00254 0.99906 D13 -1.00240 0.00035 -0.00131 0.00383 0.00252 -0.99988 D14 3.14124 0.00000 0.00010 -0.00012 -0.00002 3.14122 D15 3.14144 0.00000 -0.00004 0.00007 0.00003 3.14147 D16 -0.00015 0.00000 0.00002 0.00002 0.00004 -0.00011 D17 -0.00001 0.00000 -0.00009 0.00005 -0.00003 -0.00004 D18 3.14159 0.00000 -0.00003 0.00000 -0.00002 3.14157 D19 -0.00021 0.00000 0.00006 -0.00008 -0.00002 -0.00023 D20 2.13942 0.00034 -0.00136 0.00385 0.00249 2.14192 D21 -2.13976 -0.00035 0.00146 -0.00401 -0.00256 -2.14233 D22 3.14152 0.00000 0.00001 -0.00010 -0.00009 3.14143 D23 -1.00203 0.00034 -0.00140 0.00383 0.00243 -0.99960 D24 1.00197 -0.00035 0.00141 -0.00403 -0.00263 0.99934 D25 0.00038 0.00000 0.00003 0.00000 0.00002 0.00041 D26 -2.13009 -0.00024 0.00158 -0.00358 -0.00199 -2.13209 D27 2.13084 0.00024 -0.00153 0.00357 0.00204 2.13288 D28 2.13097 0.00024 -0.00155 0.00355 0.00200 2.13296 D29 0.00049 0.00000 0.00001 -0.00003 -0.00002 0.00047 D30 -2.02176 0.00048 -0.00311 0.00712 0.00401 -2.01775 D31 -2.12999 -0.00024 0.00157 -0.00360 -0.00203 -2.13202 D32 2.02271 -0.00049 0.00313 -0.00717 -0.00404 2.01867 D33 0.00047 0.00000 0.00001 -0.00002 -0.00001 0.00046 Item Value Threshold Converged? Maximum Force 0.019289 0.000450 NO RMS Force 0.003604 0.000300 NO Maximum Displacement 0.052426 0.001800 NO RMS Displacement 0.012404 0.001200 NO Predicted change in Energy=-9.094445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674471 -1.260350 0.263370 2 6 0 -0.326809 -1.274594 0.263808 3 6 0 -1.737563 1.169141 0.261760 4 6 0 -2.399157 -0.005030 0.262394 5 1 0 -2.277929 2.130291 0.260902 6 1 0 -3.500785 -0.050100 0.262180 7 1 0 -2.264397 -2.191800 0.263695 8 1 0 0.235302 -2.223192 0.264451 9 6 0 0.504498 -0.045190 0.263450 10 1 0 1.180890 -0.081310 -0.637867 11 1 0 1.179689 -0.080094 1.165727 12 6 0 -0.257203 1.274246 0.262050 13 1 0 0.050205 1.876435 -0.640202 14 1 0 0.049759 1.878020 1.163395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.430311 2.821714 0.000000 4 C 1.449483 2.430313 1.347733 0.000000 5 H 3.443924 3.924298 1.102636 2.138760 0.000000 6 H 2.190920 3.401986 2.143712 1.102549 2.499897 7 H 1.102548 2.143716 3.401983 2.190919 4.322113 8 H 2.138761 1.102637 3.924300 3.443926 5.026844 9 C 2.494899 1.484084 2.549792 2.903934 3.531944 10 H 3.217988 2.123700 3.300048 3.692293 4.202664 11 H 3.217682 2.123634 3.299712 3.691854 4.202336 12 C 2.903933 2.549790 1.484086 2.494897 2.194572 13 H 3.691933 3.299751 2.123656 3.217758 2.509310 14 H 3.692205 3.300006 2.123670 3.217898 2.509236 6 7 8 9 10 6 H 0.000000 7 H 2.472961 0.000000 8 H 4.322115 2.499897 0.000000 9 C 4.005286 3.503530 2.194575 0.000000 10 H 4.767508 4.139685 2.509179 1.127468 0.000000 11 H 4.766983 4.139407 2.509389 1.127477 1.803595 12 C 3.503529 4.005285 3.531946 1.523516 2.171518 13 H 4.139488 4.767070 4.202333 2.171546 2.260800 14 H 4.139589 4.767412 4.202674 2.171503 2.891881 11 12 13 14 11 H 0.000000 12 C 2.171527 0.000000 13 H 2.892252 1.127471 0.000000 14 H 2.260743 1.127471 1.803597 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283993 0.724760 -0.000040 2 6 0 0.123966 1.410859 -0.000061 3 6 0 0.124010 -1.410855 0.000013 4 6 0 1.284013 -0.724723 0.000073 5 1 0 0.111469 -2.513419 -0.000016 6 1 0 2.260616 -1.236448 0.000195 7 1 0 2.260580 1.236512 -0.000149 8 1 0 0.111399 2.513425 -0.000245 9 6 0 -1.210632 0.761741 0.000136 10 1 0 -1.778410 1.130507 -0.901431 11 1 0 -1.777888 1.130210 0.902164 12 6 0 -1.210609 -0.761775 -0.000119 13 1 0 -1.777951 -1.130293 -0.902066 14 1 0 -1.778267 -1.130534 0.901531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1281650 4.9843916 2.6133287 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4042612906 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882945. SCF Done: E(RAM1) = 0.281050376273E-01 A.U. after 10 cycles Convg = 0.5937D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006086121 0.001109069 0.000001061 2 6 -0.006197494 0.001194500 -0.000010057 3 6 -0.002061203 -0.005960995 0.000000642 4 6 0.004001407 0.004711854 -0.000000510 5 1 0.000676940 -0.001175618 0.000003976 6 1 0.002148791 -0.000046109 -0.000000660 7 1 0.001034723 0.001883669 -0.000000332 8 1 -0.000679770 0.001175245 0.000002201 9 6 -0.001027630 -0.000664247 0.000004928 10 1 -0.001051293 0.000148080 0.001005009 11 1 -0.001048568 0.000149390 -0.001008659 12 6 -0.001091295 -0.000557999 0.000002327 13 1 -0.000394957 -0.000984002 0.001006684 14 1 -0.000395772 -0.000982837 -0.001006609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006197494 RMS 0.002073489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008572024 RMS 0.001717939 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 1 2 3 4 DE= -5.70D-04 DEPred=-9.09D-04 R= 6.27D-01 SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.2213D+00 2.0028D-01 Trust test= 6.27D-01 RLast= 6.68D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04599 0.04797 0.06590 Eigenvalues --- 0.06776 0.10548 0.10577 0.10633 0.12872 Eigenvalues --- 0.14133 0.16000 0.16000 0.16004 0.21736 Eigenvalues --- 0.22000 0.22006 0.37035 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37797 Eigenvalues --- 0.42240 0.44341 0.46346 0.46465 0.56106 Eigenvalues --- 0.83787 RFO step: Lambda=-9.48355906D-05 EMin= 2.15155861D-02 Quartic linear search produced a step of -0.26890. Iteration 1 RMS(Cart)= 0.00384257 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54685 -0.00857 -0.00894 -0.00100 -0.00995 2.53690 R2 2.73913 -0.00291 -0.00432 0.00033 -0.00399 2.73513 R3 2.08351 -0.00214 0.00022 -0.00474 -0.00452 2.07900 R4 2.08368 -0.00136 -0.00085 -0.00192 -0.00277 2.08091 R5 2.80451 -0.00330 -0.00052 -0.00386 -0.00438 2.80013 R6 2.54685 -0.00857 -0.00894 -0.00100 -0.00994 2.53691 R7 2.08368 -0.00136 -0.00085 -0.00192 -0.00277 2.08091 R8 2.80452 -0.00330 -0.00052 -0.00387 -0.00438 2.80013 R9 2.08352 -0.00215 0.00023 -0.00474 -0.00452 2.07900 R10 2.13060 -0.00144 0.00116 -0.00415 -0.00298 2.12762 R11 2.13062 -0.00144 0.00116 -0.00415 -0.00298 2.12764 R12 2.87903 -0.00285 -0.00210 -0.00041 -0.00252 2.87651 R13 2.13061 -0.00144 0.00116 -0.00415 -0.00298 2.12763 R14 2.13061 -0.00144 0.00116 -0.00414 -0.00298 2.12763 A1 2.10492 0.00077 0.00105 0.00064 0.00169 2.10661 A2 2.12480 -0.00024 -0.00359 0.00298 -0.00060 2.12420 A3 2.05346 -0.00052 0.00253 -0.00362 -0.00109 2.05237 A4 2.11630 0.00015 -0.00453 0.00481 0.00028 2.11658 A5 2.15479 -0.00027 0.00020 -0.00181 -0.00161 2.15318 A6 2.01209 0.00012 0.00433 -0.00300 0.00134 2.01342 A7 2.11631 0.00015 -0.00452 0.00480 0.00028 2.11659 A8 2.15479 -0.00027 0.00019 -0.00181 -0.00162 2.15318 A9 2.01208 0.00012 0.00433 -0.00299 0.00134 2.01342 A10 2.10492 0.00077 0.00106 0.00064 0.00169 2.10661 A11 2.05346 -0.00052 0.00253 -0.00362 -0.00109 2.05237 A12 2.12480 -0.00024 -0.00359 0.00299 -0.00060 2.12420 A13 1.88567 0.00020 0.00029 -0.00063 -0.00035 1.88533 A14 1.88558 0.00020 0.00027 -0.00058 -0.00031 1.88526 A15 2.02347 -0.00050 -0.00125 0.00117 -0.00008 2.02340 A16 1.85406 0.00010 0.00092 0.00083 0.00175 1.85581 A17 1.90387 0.00003 -0.00002 -0.00039 -0.00041 1.90346 A18 1.90387 0.00002 -0.00002 -0.00040 -0.00042 1.90345 A19 2.02347 -0.00050 -0.00125 0.00117 -0.00008 2.02339 A20 1.88561 0.00020 0.00027 -0.00060 -0.00032 1.88529 A21 1.88563 0.00020 0.00028 -0.00061 -0.00033 1.88530 A22 1.90390 0.00002 -0.00001 -0.00041 -0.00042 1.90348 A23 1.90384 0.00002 -0.00002 -0.00039 -0.00041 1.90344 A24 1.85406 0.00010 0.00092 0.00083 0.00175 1.85581 D1 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D2 0.00009 0.00000 0.00003 -0.00001 0.00002 0.00011 D3 0.00006 0.00000 -0.00005 -0.00001 -0.00006 0.00000 D4 -3.14155 0.00000 -0.00003 0.00005 0.00002 -3.14153 D5 0.00013 0.00000 -0.00003 0.00003 0.00000 0.00013 D6 -3.14148 0.00000 -0.00002 0.00001 -0.00002 -3.14150 D7 -3.14142 0.00000 0.00003 -0.00002 0.00000 -3.14142 D8 0.00015 0.00000 0.00003 -0.00005 -0.00001 0.00014 D9 -2.14252 0.00016 0.00067 0.00017 0.00083 -2.14168 D10 2.14173 -0.00016 -0.00070 -0.00018 -0.00088 2.14085 D11 -0.00036 0.00000 -0.00001 -0.00002 -0.00003 -0.00039 D12 0.99906 0.00016 0.00068 0.00023 0.00091 0.99997 D13 -0.99988 -0.00016 -0.00068 -0.00012 -0.00080 -1.00068 D14 3.14122 0.00000 0.00001 0.00004 0.00005 3.14127 D15 3.14147 0.00000 -0.00001 0.00002 0.00001 3.14148 D16 -0.00011 0.00000 -0.00001 0.00004 0.00003 -0.00007 D17 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00006 D18 3.14157 0.00000 0.00001 0.00000 0.00001 3.14157 D19 -0.00023 0.00000 0.00001 0.00000 0.00000 -0.00023 D20 2.14192 -0.00016 -0.00067 -0.00019 -0.00086 2.14106 D21 -2.14233 0.00016 0.00069 0.00016 0.00085 -2.14147 D22 3.14143 0.00000 0.00002 -0.00004 -0.00002 3.14141 D23 -0.99960 -0.00016 -0.00065 -0.00023 -0.00089 -1.00048 D24 0.99934 0.00016 0.00071 0.00012 0.00083 1.00017 D25 0.00041 0.00000 -0.00001 0.00002 0.00002 0.00043 D26 -2.13209 0.00007 0.00054 0.00030 0.00084 -2.13125 D27 2.13288 -0.00007 -0.00055 -0.00025 -0.00080 2.13209 D28 2.13296 -0.00007 -0.00054 -0.00028 -0.00082 2.13214 D29 0.00047 0.00000 0.00001 -0.00001 0.00000 0.00047 D30 -2.01775 -0.00015 -0.00108 -0.00055 -0.00163 -2.01938 D31 -2.13202 0.00007 0.00054 0.00027 0.00082 -2.13120 D32 2.01867 0.00015 0.00109 0.00055 0.00163 2.02031 D33 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.008572 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.014363 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-1.332887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670364 -1.256761 0.263362 2 6 0 -0.327993 -1.273219 0.263785 3 6 0 -1.736963 1.167430 0.261761 4 6 0 -2.393995 -0.003271 0.262398 5 1 0 -2.277968 2.126538 0.260924 6 1 0 -3.493184 -0.049442 0.262180 7 1 0 -2.260024 -2.185550 0.263686 8 1 0 0.232032 -2.221347 0.264473 9 6 0 0.502110 -0.045799 0.263450 10 1 0 1.176767 -0.081820 -0.637198 11 1 0 1.175566 -0.080597 1.165055 12 6 0 -0.258925 1.272484 0.262050 13 1 0 0.047713 1.873112 -0.639533 14 1 0 0.047259 1.874713 1.162721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342472 0.000000 3 C 2.425107 2.818151 0.000000 4 C 1.447370 2.425105 1.342473 0.000000 5 H 3.437426 3.919280 1.101169 2.132967 0.000000 6 H 2.186388 3.393533 2.136607 1.100158 2.492316 7 H 1.100158 2.136607 3.393534 2.186388 4.312126 8 H 2.132964 1.101169 3.919281 3.437424 5.020379 9 C 2.487182 1.481767 2.546641 2.896418 3.528156 10 H 3.208995 2.120261 3.295236 3.683176 4.197459 11 H 3.208696 2.120219 3.294896 3.682735 4.197117 12 C 2.896419 2.546641 1.481767 2.487182 2.192246 13 H 3.682813 3.294926 2.120233 3.208774 2.506759 14 H 3.683097 3.295205 2.120242 3.208913 2.506657 6 7 8 9 10 6 H 0.000000 7 H 2.466504 0.000000 8 H 4.312123 2.492313 0.000000 9 C 3.995296 3.493983 2.192248 0.000000 10 H 4.755878 4.129019 2.506614 1.125889 0.000000 11 H 4.755353 4.128749 2.506814 1.125897 1.802253 12 C 3.493983 3.995297 3.528158 1.522185 2.168871 13 H 4.128832 4.755438 4.197117 2.168888 2.257549 14 H 4.128932 4.755791 4.197463 2.168858 2.888515 11 12 13 14 11 H 0.000000 12 C 2.168873 0.000000 13 H 2.888869 1.125892 0.000000 14 H 2.257503 1.125893 1.802255 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279262 0.723670 -0.000040 2 6 0 0.124942 1.409074 -0.000073 3 6 0 0.124908 -1.409077 0.000009 4 6 0 1.279244 -0.723700 0.000078 5 1 0 0.113913 -2.510191 -0.000004 6 1 0 2.254271 -1.233279 0.000193 7 1 0 2.254301 1.233225 -0.000145 8 1 0 0.113976 2.510188 -0.000207 9 6 0 -1.207638 0.761107 0.000142 10 1 0 -1.773953 1.128940 -0.900754 11 1 0 -1.773437 1.128627 0.901500 12 6 0 -1.207657 -0.761078 -0.000120 13 1 0 -1.773560 -1.128609 -0.901402 14 1 0 -1.773879 -1.128876 0.900853 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1412121 5.0132202 2.6245034 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5690348565 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882945. SCF Done: E(RAM1) = 0.279621924404E-01 A.U. after 9 cycles Convg = 0.3242D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643683 -0.000454178 -0.000000807 2 6 -0.000623208 0.000170868 0.000000231 3 6 -0.000163520 -0.000626036 -0.000000223 4 6 -0.000071830 0.000785340 -0.000001351 5 1 0.000217114 0.000044257 0.000002144 6 1 0.000116716 -0.000258571 -0.000000276 7 1 -0.000165655 0.000230244 0.000000160 8 1 0.000147189 0.000166336 0.000000195 9 6 0.000145907 0.000100522 0.000002432 10 1 -0.000219505 0.000145293 0.000198097 11 1 -0.000219137 0.000145308 -0.000200472 12 6 0.000159102 0.000075403 0.000000892 13 1 0.000016687 -0.000263056 0.000198689 14 1 0.000016456 -0.000261729 -0.000199712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785340 RMS 0.000259854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000699659 RMS 0.000165872 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.43D-04 DEPred=-1.33D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.2213D+00 5.9185D-02 Trust test= 1.07D+00 RLast= 1.97D-02 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04602 0.04801 0.06593 Eigenvalues --- 0.06752 0.10544 0.10573 0.10637 0.12868 Eigenvalues --- 0.13386 0.15981 0.16000 0.16000 0.21877 Eigenvalues --- 0.22000 0.22009 0.36896 0.37024 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.42235 0.44220 0.46465 0.47069 0.55932 Eigenvalues --- 0.79390 RFO step: Lambda=-6.27727419D-06 EMin= 2.15155718D-02 Quartic linear search produced a step of 0.05951. Iteration 1 RMS(Cart)= 0.00101316 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53690 -0.00042 -0.00059 -0.00022 -0.00082 2.53609 R2 2.73513 0.00012 -0.00024 0.00087 0.00063 2.73576 R3 2.07900 -0.00011 -0.00027 -0.00011 -0.00038 2.07862 R4 2.08091 -0.00007 -0.00017 0.00001 -0.00015 2.08076 R5 2.80013 -0.00015 -0.00026 0.00029 0.00003 2.80017 R6 2.53691 -0.00042 -0.00059 -0.00023 -0.00082 2.53609 R7 2.08091 -0.00007 -0.00016 0.00001 -0.00015 2.08076 R8 2.80013 -0.00015 -0.00026 0.00029 0.00003 2.80017 R9 2.07900 -0.00011 -0.00027 -0.00011 -0.00038 2.07862 R10 2.12762 -0.00029 -0.00018 -0.00055 -0.00073 2.12689 R11 2.12764 -0.00030 -0.00018 -0.00056 -0.00073 2.12690 R12 2.87651 -0.00070 -0.00015 -0.00068 -0.00083 2.87569 R13 2.12763 -0.00029 -0.00018 -0.00055 -0.00073 2.12690 R14 2.12763 -0.00030 -0.00018 -0.00055 -0.00073 2.12690 A1 2.10661 -0.00009 0.00010 -0.00035 -0.00025 2.10636 A2 2.12420 0.00032 -0.00004 0.00211 0.00207 2.12627 A3 2.05237 -0.00023 -0.00006 -0.00176 -0.00183 2.05055 A4 2.11658 0.00018 0.00002 0.00140 0.00141 2.11800 A5 2.15318 0.00007 -0.00010 0.00044 0.00035 2.15352 A6 2.01342 -0.00025 0.00008 -0.00184 -0.00176 2.01167 A7 2.11659 0.00018 0.00002 0.00139 0.00141 2.11800 A8 2.15318 0.00007 -0.00010 0.00044 0.00035 2.15352 A9 2.01342 -0.00025 0.00008 -0.00183 -0.00175 2.01167 A10 2.10661 -0.00009 0.00010 -0.00035 -0.00025 2.10636 A11 2.05237 -0.00023 -0.00006 -0.00176 -0.00183 2.05055 A12 2.12420 0.00032 -0.00004 0.00211 0.00207 2.12627 A13 1.88533 0.00008 -0.00002 0.00081 0.00079 1.88611 A14 1.88526 0.00008 -0.00002 0.00082 0.00080 1.88606 A15 2.02340 0.00002 0.00000 -0.00009 -0.00010 2.02330 A16 1.85581 0.00006 0.00010 0.00038 0.00048 1.85629 A17 1.90346 -0.00012 -0.00002 -0.00092 -0.00095 1.90251 A18 1.90345 -0.00012 -0.00002 -0.00092 -0.00094 1.90251 A19 2.02339 0.00002 0.00000 -0.00009 -0.00010 2.02330 A20 1.88529 0.00008 -0.00002 0.00082 0.00080 1.88608 A21 1.88530 0.00008 -0.00002 0.00082 0.00080 1.88609 A22 1.90348 -0.00012 -0.00003 -0.00093 -0.00095 1.90253 A23 1.90344 -0.00012 -0.00002 -0.00092 -0.00094 1.90249 A24 1.85581 0.00006 0.00010 0.00038 0.00048 1.85630 D1 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D2 0.00011 0.00000 0.00000 -0.00003 -0.00002 0.00008 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14153 0.00000 0.00000 -0.00001 0.00000 -3.14153 D5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D6 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D7 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D8 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D9 -2.14168 0.00007 0.00005 0.00066 0.00071 -2.14097 D10 2.14085 -0.00007 -0.00005 -0.00061 -0.00066 2.14019 D11 -0.00039 0.00000 0.00000 0.00002 0.00002 -0.00037 D12 0.99997 0.00007 0.00005 0.00064 0.00070 1.00067 D13 -1.00068 -0.00007 -0.00005 -0.00063 -0.00067 -1.00136 D14 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D15 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D16 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D17 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D18 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D19 -0.00023 0.00000 0.00000 -0.00003 -0.00003 -0.00026 D20 2.14106 -0.00007 -0.00005 -0.00067 -0.00072 2.14034 D21 -2.14147 0.00007 0.00005 0.00060 0.00065 -2.14082 D22 3.14141 0.00000 0.00000 -0.00004 -0.00004 3.14137 D23 -1.00048 -0.00007 -0.00005 -0.00068 -0.00073 -1.00122 D24 1.00017 0.00007 0.00005 0.00059 0.00064 1.00081 D25 0.00043 0.00000 0.00000 0.00001 0.00001 0.00043 D26 -2.13125 -0.00003 0.00005 -0.00027 -0.00022 -2.13147 D27 2.13209 0.00003 -0.00005 0.00029 0.00025 2.13233 D28 2.13214 0.00003 -0.00005 0.00028 0.00023 2.13237 D29 0.00047 0.00000 0.00000 0.00000 0.00000 0.00046 D30 -2.01938 0.00006 -0.00010 0.00056 0.00047 -2.01892 D31 -2.13120 -0.00003 0.00005 -0.00028 -0.00023 -2.13144 D32 2.02031 -0.00006 0.00010 -0.00056 -0.00046 2.01984 D33 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-3.601049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670368 -1.256954 0.263350 2 6 0 -0.328425 -1.273075 0.263794 3 6 0 -1.737055 1.166984 0.261769 4 6 0 -2.394165 -0.003176 0.262387 5 1 0 -2.276430 2.126917 0.260968 6 1 0 -3.493068 -0.051346 0.262162 7 1 0 -2.261615 -2.184497 0.263673 8 1 0 0.233133 -2.220202 0.264491 9 6 0 0.501807 -0.045721 0.263455 10 1 0 1.176062 -0.080669 -0.637054 11 1 0 1.174877 -0.079431 1.164904 12 6 0 -0.259010 1.272183 0.262049 13 1 0 0.048365 1.871915 -0.639397 14 1 0 0.047921 1.873543 1.162562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342040 0.000000 3 C 2.424856 2.817468 0.000000 4 C 1.447702 2.424856 1.342039 0.000000 5 H 3.437718 3.918504 1.101090 2.133345 0.000000 6 H 2.185344 3.392284 2.137267 1.099958 2.495003 7 H 1.099958 2.137268 3.392284 2.185344 4.311440 8 H 2.133346 1.101090 3.918505 3.437718 5.019499 9 C 2.487053 1.481784 2.546205 2.896285 3.526892 10 H 3.208822 2.120576 3.294051 3.682597 4.195185 11 H 3.208548 2.120543 3.293714 3.682175 4.194829 12 C 2.896285 2.546205 1.481784 2.487053 2.191017 13 H 3.682230 3.293735 2.120554 3.208603 2.506063 14 H 3.682541 3.294028 2.120564 3.208765 2.505928 6 7 8 9 10 6 H 0.000000 7 H 2.463090 0.000000 8 H 4.311441 2.495004 0.000000 9 C 3.994880 3.494405 2.191017 0.000000 10 H 4.755021 4.129773 2.505894 1.125503 0.000000 11 H 4.754519 4.129528 2.506098 1.125509 1.801959 12 C 3.494405 3.994880 3.526892 1.521747 2.167493 13 H 4.129587 4.754579 4.194828 2.167506 2.254837 14 H 4.129712 4.754959 4.195186 2.167482 2.886219 11 12 13 14 11 H 0.000000 12 C 2.167496 0.000000 13 H 2.886570 1.125506 0.000000 14 H 2.254804 1.125506 1.801960 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279208 0.723857 -0.000046 2 6 0 0.125079 1.408735 -0.000062 3 6 0 0.125091 -1.408734 0.000018 4 6 0 1.279214 -0.723846 0.000072 5 1 0 0.112289 -2.509749 0.000039 6 1 0 2.255000 -1.231536 0.000183 7 1 0 2.254990 1.231554 -0.000147 8 1 0 0.112268 2.509750 -0.000188 9 6 0 -1.207570 0.760868 0.000142 10 1 0 -1.774075 1.127562 -0.900616 11 1 0 -1.773587 1.127244 0.901343 12 6 0 -1.207563 -0.760879 -0.000127 13 1 0 -1.773646 -1.127275 -0.901274 14 1 0 -1.773995 -1.127560 0.900686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439122 5.0132284 2.6251799 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5812696450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882945. SCF Done: E(RAM1) = 0.279581255664E-01 A.U. after 8 cycles Convg = 0.4224D-08 -V/T = 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118099 -0.000160625 -0.000000329 2 6 0.000017689 0.000073526 -0.000000327 3 6 0.000073110 -0.000020794 -0.000000008 4 6 -0.000080339 0.000181986 -0.000000813 5 1 0.000030676 0.000037772 0.000001154 6 1 -0.000021640 -0.000064394 -0.000000194 7 1 -0.000066539 0.000013449 -0.000000057 8 1 0.000048030 0.000007738 0.000000573 9 6 -0.000001300 0.000032800 0.000001524 10 1 -0.000040885 -0.000013032 0.000016461 11 1 -0.000040836 -0.000013319 -0.000017505 12 6 0.000027528 -0.000017710 0.000000781 13 1 -0.000031912 -0.000029254 0.000016376 14 1 -0.000031681 -0.000028141 -0.000017636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181986 RMS 0.000052427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142440 RMS 0.000033473 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.07D-06 DEPred=-3.60D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 6.46D-03 DXNew= 1.2213D+00 1.9371D-02 Trust test= 1.13D+00 RLast= 6.46D-03 DXMaxT set to 7.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04604 0.04802 0.06596 Eigenvalues --- 0.06712 0.10540 0.10570 0.11217 0.11317 Eigenvalues --- 0.12867 0.15914 0.16000 0.16000 0.21985 Eigenvalues --- 0.22000 0.22010 0.36901 0.37118 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37902 Eigenvalues --- 0.42233 0.43424 0.46465 0.48103 0.54204 Eigenvalues --- 0.80194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.64144151D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15098 -0.15098 Iteration 1 RMS(Cart)= 0.00026632 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53609 0.00002 -0.00012 0.00005 -0.00007 2.53601 R2 2.73576 0.00014 0.00009 0.00034 0.00043 2.73619 R3 2.07862 0.00002 -0.00006 0.00009 0.00003 2.07865 R4 2.08076 0.00002 -0.00002 0.00007 0.00005 2.08081 R5 2.80017 -0.00007 0.00000 -0.00014 -0.00014 2.80003 R6 2.53609 0.00002 -0.00012 0.00005 -0.00007 2.53601 R7 2.08076 0.00002 -0.00002 0.00007 0.00005 2.08081 R8 2.80017 -0.00007 0.00000 -0.00014 -0.00014 2.80003 R9 2.07862 0.00002 -0.00006 0.00009 0.00003 2.07865 R10 2.12689 -0.00004 -0.00011 -0.00001 -0.00012 2.12677 R11 2.12690 -0.00004 -0.00011 -0.00002 -0.00013 2.12678 R12 2.87569 -0.00007 -0.00012 0.00003 -0.00010 2.87559 R13 2.12690 -0.00004 -0.00011 -0.00001 -0.00012 2.12677 R14 2.12690 -0.00004 -0.00011 -0.00001 -0.00013 2.12677 A1 2.10636 -0.00003 -0.00004 -0.00004 -0.00007 2.10629 A2 2.12627 0.00008 0.00031 0.00031 0.00062 2.12689 A3 2.05055 -0.00005 -0.00028 -0.00027 -0.00055 2.05000 A4 2.11800 0.00005 0.00021 0.00021 0.00042 2.11842 A5 2.15352 0.00000 0.00005 -0.00003 0.00002 2.15355 A6 2.01167 -0.00005 -0.00027 -0.00018 -0.00045 2.01122 A7 2.11800 0.00005 0.00021 0.00021 0.00042 2.11842 A8 2.15352 0.00000 0.00005 -0.00003 0.00002 2.15355 A9 2.01167 -0.00005 -0.00026 -0.00018 -0.00045 2.01122 A10 2.10636 -0.00003 -0.00004 -0.00004 -0.00007 2.10629 A11 2.05055 -0.00005 -0.00028 -0.00027 -0.00055 2.05000 A12 2.12627 0.00008 0.00031 0.00031 0.00062 2.12689 A13 1.88611 -0.00002 0.00012 -0.00028 -0.00016 1.88595 A14 1.88606 -0.00002 0.00012 -0.00027 -0.00015 1.88591 A15 2.02330 0.00003 -0.00001 0.00007 0.00005 2.02335 A16 1.85629 0.00002 0.00007 0.00013 0.00020 1.85650 A17 1.90251 0.00000 -0.00014 0.00018 0.00003 1.90255 A18 1.90251 0.00000 -0.00014 0.00018 0.00004 1.90255 A19 2.02330 0.00003 -0.00001 0.00006 0.00005 2.02335 A20 1.88608 -0.00002 0.00012 -0.00028 -0.00016 1.88592 A21 1.88609 -0.00002 0.00012 -0.00027 -0.00015 1.88594 A22 1.90253 0.00000 -0.00014 0.00018 0.00003 1.90256 A23 1.90249 0.00000 -0.00014 0.00018 0.00004 1.90254 A24 1.85630 0.00002 0.00007 0.00013 0.00020 1.85650 D1 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D2 0.00008 0.00000 0.00000 -0.00001 -0.00002 0.00007 D3 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D4 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D6 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D7 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D8 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D9 -2.14097 0.00000 0.00011 -0.00005 0.00006 -2.14091 D10 2.14019 0.00000 -0.00010 0.00008 -0.00002 2.14017 D11 -0.00037 0.00000 0.00000 0.00001 0.00001 -0.00036 D12 1.00067 0.00000 0.00011 -0.00005 0.00005 1.00072 D13 -1.00136 0.00000 -0.00010 0.00008 -0.00002 -1.00138 D14 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D15 3.14152 0.00000 0.00001 0.00002 0.00002 3.14154 D16 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D17 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 -0.00026 0.00000 0.00000 -0.00002 -0.00003 -0.00028 D20 2.14034 0.00000 -0.00011 0.00004 -0.00007 2.14027 D21 -2.14082 0.00000 0.00010 -0.00009 0.00001 -2.14082 D22 3.14137 0.00000 -0.00001 -0.00002 -0.00003 3.14135 D23 -1.00122 0.00000 -0.00011 0.00004 -0.00007 -1.00129 D24 1.00081 0.00000 0.00010 -0.00009 0.00001 1.00082 D25 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D26 -2.13147 0.00001 -0.00003 0.00019 0.00015 -2.13132 D27 2.13233 -0.00001 0.00004 -0.00016 -0.00013 2.13221 D28 2.13237 -0.00001 0.00003 -0.00017 -0.00014 2.13223 D29 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D30 -2.01892 -0.00002 0.00007 -0.00034 -0.00027 -2.01919 D31 -2.13144 0.00001 -0.00004 0.00018 0.00014 -2.13130 D32 2.01984 0.00002 -0.00007 0.00036 0.00029 2.02013 D33 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.934445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4477 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1011 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4818 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1011 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4818 -DE/DX = -0.0001 ! ! R9 R(4,6) 1.1 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1255 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5217 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6858 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8266 -DE/DX = 0.0001 ! ! A3 A(4,1,7) 117.4876 -DE/DX = -0.0001 ! ! A4 A(1,2,8) 121.3522 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.3878 -DE/DX = 0.0 ! ! A6 A(8,2,9) 115.26 -DE/DX = 0.0 ! ! A7 A(4,3,5) 121.3522 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.3878 -DE/DX = 0.0 ! ! A9 A(5,3,12) 115.26 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6858 -DE/DX = 0.0 ! ! A11 A(1,4,6) 117.4876 -DE/DX = -0.0001 ! ! A12 A(3,4,6) 121.8265 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.0664 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.0635 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.9264 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.3578 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0059 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0058 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.9264 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.0646 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.0653 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.0067 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0049 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3579 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.9978 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0049 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.0006 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9967 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0075 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -179.9939 -DE/DX = 0.0 ! ! D7 D(7,1,4,3) -179.9911 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 0.0075 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -122.6685 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 122.6239 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0211 -DE/DX = 0.0 ! ! D12 D(8,2,9,10) 57.334 -DE/DX = 0.0 ! ! D13 D(8,2,9,11) -57.3735 -DE/DX = 0.0 ! ! D14 D(8,2,9,12) 179.9814 -DE/DX = 0.0 ! ! D15 D(5,3,4,1) 179.9959 -DE/DX = 0.0 ! ! D16 D(5,3,4,6) -0.0026 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -0.0017 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -180.0002 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.0149 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 122.6322 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.6602 -DE/DX = 0.0 ! ! D22 D(5,3,12,9) 179.9874 -DE/DX = 0.0 ! ! D23 D(5,3,12,13) -57.3655 -DE/DX = 0.0 ! ! D24 D(5,3,12,14) 57.3421 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0248 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.1245 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.1736 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.1758 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0266 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.6753 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.1223 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.7284 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670368 -1.256954 0.263350 2 6 0 -0.328425 -1.273075 0.263794 3 6 0 -1.737055 1.166984 0.261769 4 6 0 -2.394165 -0.003176 0.262387 5 1 0 -2.276430 2.126917 0.260968 6 1 0 -3.493068 -0.051346 0.262162 7 1 0 -2.261615 -2.184497 0.263673 8 1 0 0.233133 -2.220202 0.264491 9 6 0 0.501807 -0.045721 0.263455 10 1 0 1.176062 -0.080669 -0.637054 11 1 0 1.174877 -0.079431 1.164904 12 6 0 -0.259010 1.272183 0.262049 13 1 0 0.048365 1.871915 -0.639397 14 1 0 0.047921 1.873543 1.162562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342040 0.000000 3 C 2.424856 2.817468 0.000000 4 C 1.447702 2.424856 1.342039 0.000000 5 H 3.437718 3.918504 1.101090 2.133345 0.000000 6 H 2.185344 3.392284 2.137267 1.099958 2.495003 7 H 1.099958 2.137268 3.392284 2.185344 4.311440 8 H 2.133346 1.101090 3.918505 3.437718 5.019499 9 C 2.487053 1.481784 2.546205 2.896285 3.526892 10 H 3.208822 2.120576 3.294051 3.682597 4.195185 11 H 3.208548 2.120543 3.293714 3.682175 4.194829 12 C 2.896285 2.546205 1.481784 2.487053 2.191017 13 H 3.682230 3.293735 2.120554 3.208603 2.506063 14 H 3.682541 3.294028 2.120564 3.208765 2.505928 6 7 8 9 10 6 H 0.000000 7 H 2.463090 0.000000 8 H 4.311441 2.495004 0.000000 9 C 3.994880 3.494405 2.191017 0.000000 10 H 4.755021 4.129773 2.505894 1.125503 0.000000 11 H 4.754519 4.129528 2.506098 1.125509 1.801959 12 C 3.494405 3.994880 3.526892 1.521747 2.167493 13 H 4.129587 4.754579 4.194828 2.167506 2.254837 14 H 4.129712 4.754959 4.195186 2.167482 2.886219 11 12 13 14 11 H 0.000000 12 C 2.167496 0.000000 13 H 2.886570 1.125506 0.000000 14 H 2.254804 1.125506 1.801960 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279208 0.723857 -0.000046 2 6 0 0.125079 1.408735 -0.000062 3 6 0 0.125091 -1.408734 0.000018 4 6 0 1.279214 -0.723846 0.000072 5 1 0 0.112289 -2.509749 0.000039 6 1 0 2.255000 -1.231536 0.000183 7 1 0 2.254990 1.231554 -0.000147 8 1 0 0.112268 2.509750 -0.000188 9 6 0 -1.207570 0.760868 0.000142 10 1 0 -1.774075 1.127562 -0.900616 11 1 0 -1.773587 1.127244 0.901343 12 6 0 -1.207563 -0.760879 -0.000127 13 1 0 -1.773646 -1.127275 -0.901274 14 1 0 -1.773995 -1.127560 0.900686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439122 5.0132284 2.6251799 ********************************************************************** 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) Virtual (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 -- -1.41827 -1.15926 -1.15912 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63818 -0.60793 -0.57504 -0.55090 -0.51307 Alpha occ. eigenvalues -- -0.49033 -0.45796 -0.43045 -0.42039 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14202 0.14624 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16395 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18064 0.19097 0.19315 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154029 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139191 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873055 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873055 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878265 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127737 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913862 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913861 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127737 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913861 0.000000 14 H 0.000000 0.913862 Mulliken atomic charges: 1 1 C -0.139191 2 C -0.154029 3 C -0.154029 4 C -0.139191 5 H 0.121735 6 H 0.126945 7 H 0.126945 8 H 0.121735 9 C -0.127737 10 H 0.086138 11 H 0.086139 12 C -0.127737 13 H 0.086139 14 H 0.086138 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012246 2 C -0.032294 3 C -0.032294 4 C -0.012246 9 C 0.044541 12 C 0.044541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= 0.0000 Z= 0.0000 Tot= 0.4558 N-N= 1.315812696450D+02 E-N=-2.211784952413D+02 KE=-2.018479661485D+01 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C6H8\SCAN-USER-1\02-Nov-2012\0\\# op t am1 geom=connectivity\\Title Card Required\\0,1\C,-1.6703679788,-1.2 569541726,0.2633503997\C,-0.3284248502,-1.2730747681,0.2637943902\C,-1 .7370547054,1.1669839216,0.2617690847\C,-2.3941653719,-0.0031763802,0. 2623869258\H,-2.276429896,2.1269172587,0.2609676187\H,-3.4930683973,-0 .0513458181,0.2621623812\H,-2.2616150512,-2.1844966003,0.263673153\H,0 .2331328393,-2.2202024612,0.2644914756\C,0.5018073166,-0.0457208867,0. 2634546544\H,1.1760619008,-0.0806687837,-0.6370542719\H,1.1748770618,- 0.0794307715,1.1649041504\C,-0.2590096521,1.2721828107,0.2620489133\H, 0.0483645752,1.8719151374,-0.6393974777\H,0.0479207193,1.873542654,1.1 625618126\\Version=EM64L-G09RevC.01\State=1-A\HF=0.0279581\RMSD=4.224e -09\RMSF=5.243e-05\Dipole=0.155308,0.0896582,-0.0000095\PG=C01 [X(C6H8 )]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 29.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 04:19:14 2012.