Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41882/Gau-317.inp -scrdir=/home/scan-user-1/run/41882/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 318. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5357401.cx1/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 6 B13 1 A12 2 D11 0 Variables: B1 1.44943 B2 1.34272 B3 1.48335 B4 1.52053 B5 1.34279 B6 1.09974 B7 1.09976 B8 1.10021 B9 1.12346 B10 1.12596 B11 1.12343 B12 1.12606 B13 1.10032 A1 120.52531 A2 122.52084 A3 114.62412 A4 120.51018 A5 122.00664 A6 117.4872 A7 121.66236 A8 109.36645 A9 107.66137 A10 108.85319 A11 109.35671 A12 121.66239 D1 -1.70886 D2 18.02944 D3 -7.35225 D4 178.39818 D5 172.60424 D6 -179.57594 D7 140.59569 D8 -103.85429 D9 -147.66622 D10 96.14946 D11 -179.62691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4494 estimate D2E/DX2 ! ! R2 R(1,6) 1.3428 estimate D2E/DX2 ! ! R3 R(1,7) 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.3427 estimate D2E/DX2 ! ! R5 R(2,8) 1.0998 estimate D2E/DX2 ! ! R6 R(3,4) 1.4833 estimate D2E/DX2 ! ! R7 R(3,9) 1.1002 estimate D2E/DX2 ! ! R8 R(4,5) 1.5205 estimate D2E/DX2 ! ! R9 R(4,10) 1.1235 estimate D2E/DX2 ! ! R10 R(4,11) 1.126 estimate D2E/DX2 ! ! R11 R(5,6) 1.4833 estimate D2E/DX2 ! ! R12 R(5,12) 1.1234 estimate D2E/DX2 ! ! R13 R(5,13) 1.1261 estimate D2E/DX2 ! ! R14 R(6,14) 1.1003 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5102 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.4832 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.0066 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5253 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4872 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.9875 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.5208 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.6624 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.7852 estimate D2E/DX2 ! ! A10 A(3,4,5) 114.6241 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.3664 estimate D2E/DX2 ! ! A12 A(3,4,11) 107.6614 estimate D2E/DX2 ! ! A13 A(5,4,10) 108.8727 estimate D2E/DX2 ! ! A14 A(5,4,11) 109.3367 estimate D2E/DX2 ! ! A15 A(10,4,11) 106.685 estimate D2E/DX2 ! ! A16 A(4,5,6) 114.6194 estimate D2E/DX2 ! ! A17 A(4,5,12) 108.8532 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.3567 estimate D2E/DX2 ! ! A19 A(6,5,12) 109.3497 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.6962 estimate D2E/DX2 ! ! A21 A(12,5,13) 106.671 estimate D2E/DX2 ! ! A22 A(1,6,5) 122.5326 estimate D2E/DX2 ! ! A23 A(1,6,14) 121.6624 estimate D2E/DX2 ! ! A24 A(5,6,14) 115.776 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -7.3523 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 172.6042 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 172.5837 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -7.4598 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.6688 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -179.6269 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 178.3982 estimate D2E/DX2 ! ! D8 D(7,1,6,14) 0.4401 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.7089 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.5759 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 178.3367 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.4696 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 18.0294 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 140.5957 estimate D2E/DX2 ! ! D15 D(2,3,4,11) -103.8543 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -163.9867 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -41.4205 estimate D2E/DX2 ! ! D18 D(9,3,4,11) 74.1296 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -24.8736 estimate D2E/DX2 ! ! D20 D(3,4,5,12) -147.6662 estimate D2E/DX2 ! ! D21 D(3,4,5,13) 96.1495 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -147.7064 estimate D2E/DX2 ! ! D23 D(10,4,5,12) 89.5009 estimate D2E/DX2 ! ! D24 D(10,4,5,13) -26.6834 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 96.0927 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -26.6999 estimate D2E/DX2 ! ! D27 D(11,4,5,13) -142.8843 estimate D2E/DX2 ! ! D28 D(4,5,6,1) 17.9895 estimate D2E/DX2 ! ! D29 D(4,5,6,14) -163.9405 estimate D2E/DX2 ! ! D30 D(12,5,6,1) 140.5139 estimate D2E/DX2 ! ! D31 D(12,5,6,14) -41.4161 estimate D2E/DX2 ! ! D32 D(13,5,6,1) -103.9425 estimate D2E/DX2 ! ! D33 D(13,5,6,14) 74.1276 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449430 3 6 0 1.156626 0.000000 2.131423 4 6 0 2.478559 -0.037298 1.459540 5 6 0 2.453714 0.353324 -0.009747 6 6 0 1.147351 0.148043 -0.681721 7 1 0 -0.967472 -0.125932 -0.507518 8 1 0 -0.975609 0.000741 1.957023 9 1 0 1.178471 -0.006931 3.231390 10 1 0 3.192069 0.638969 2.003341 11 1 0 2.883695 -1.082985 1.560516 12 1 0 3.247166 -0.227325 -0.553224 13 1 0 2.723479 1.441885 -0.111154 14 1 0 1.168525 0.156924 -1.781806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449430 0.000000 3 C 2.425025 1.342720 0.000000 4 C 2.876614 2.478861 1.483350 0.000000 5 C 2.479041 2.876586 2.528217 1.520529 0.000000 6 C 1.342786 2.424899 2.817052 2.528135 1.483332 7 H 1.099744 2.186666 3.389935 3.968918 3.490269 8 H 2.186722 1.099756 2.139355 3.490016 3.968973 9 H 3.439582 2.136405 1.100206 2.197863 3.501570 10 H 3.822429 3.302182 2.137222 1.123456 2.163166 11 H 3.453081 3.082352 2.116970 1.125963 2.171081 12 H 3.301791 3.821831 3.410186 2.162889 1.123427 13 H 3.083622 3.454243 3.092445 2.171417 1.126065 14 H 2.136564 3.439617 3.916392 3.501463 2.197835 6 7 8 9 10 6 C 0.000000 7 H 2.139599 0.000000 8 H 3.389930 2.467808 0.000000 9 H 3.916303 4.312618 2.502825 0.000000 10 H 3.410490 4.918463 4.216517 2.445377 0.000000 11 H 3.091593 4.474841 4.028139 2.618684 1.804526 12 H 2.136969 4.216105 4.917843 4.318724 2.699913 13 H 2.117488 4.029675 4.476327 3.957110 2.309836 14 H 1.100325 2.503258 4.312835 5.015883 4.319079 11 12 13 14 11 H 0.000000 12 H 2.309147 0.000000 13 H 3.032345 1.804421 0.000000 14 H 3.956046 2.444956 2.619177 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 1.271866 0.723329 0.057733 2 6 0 1.272787 -0.721491 -0.057769 3 6 0 0.118967 -1.407947 -0.038368 4 6 0 -1.198294 -0.748745 0.136566 5 6 0 -1.199439 0.747060 -0.136516 6 6 0 0.116959 1.408071 0.037946 7 1 0 2.245093 1.224770 0.161764 8 1 0 2.246670 -1.221818 -0.161162 9 1 0 0.098309 -2.505092 -0.117735 10 1 0 -1.953286 -1.241155 -0.534010 11 1 0 -1.535594 -0.934837 1.194578 12 1 0 -1.954438 1.238108 0.535002 13 1 0 -1.538400 0.933122 -1.194112 14 1 0 0.094561 2.505242 0.118125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492837 5.0360771 2.6555691 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9855034781 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.413658069 A.U. after 13 cycles Convg = 0.6977D-08 -V/T = 2.0102 ********************************************************************** 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 -- -10.18786 -10.18764 -10.18065 -10.18062 -10.17793 Alpha occ. eigenvalues -- -10.17757 -0.83474 -0.73881 -0.73653 -0.61051 Alpha occ. eigenvalues -- -0.58476 -0.49975 -0.47078 -0.44461 -0.42320 Alpha occ. eigenvalues -- -0.40627 -0.38449 -0.36192 -0.32724 -0.31385 Alpha occ. eigenvalues -- -0.30302 -0.20005 Alpha virt. eigenvalues -- -0.01843 0.08384 0.09921 0.12643 0.13040 Alpha virt. eigenvalues -- 0.14507 0.16962 0.17302 0.19259 0.21906 Alpha virt. eigenvalues -- 0.24164 0.26567 0.27706 0.34626 0.44169 Alpha virt. eigenvalues -- 0.48408 0.51716 0.53338 0.54623 0.58846 Alpha virt. eigenvalues -- 0.59141 0.61140 0.61860 0.63447 0.65301 Alpha virt. eigenvalues -- 0.66401 0.66430 0.71094 0.72901 0.77011 Alpha virt. eigenvalues -- 0.82437 0.84665 0.84799 0.86747 0.86951 Alpha virt. eigenvalues -- 0.89942 0.90620 0.92856 0.93054 0.97063 Alpha virt. eigenvalues -- 1.01908 1.06298 1.09979 1.17771 1.22541 Alpha virt. eigenvalues -- 1.33060 1.35581 1.42230 1.49256 1.51661 Alpha virt. eigenvalues -- 1.55186 1.65387 1.73542 1.81065 1.84150 Alpha virt. eigenvalues -- 1.85883 1.88593 1.92337 1.98015 2.01996 Alpha virt. eigenvalues -- 2.04260 2.09117 2.16646 2.20642 2.20762 Alpha virt. eigenvalues -- 2.24435 2.34767 2.35738 2.39897 2.50456 Alpha virt. eigenvalues -- 2.56327 2.58633 2.63452 2.68513 2.69248 Alpha virt. eigenvalues -- 2.74422 2.98005 3.22820 4.09658 4.16576 Alpha virt. eigenvalues -- 4.17372 4.35601 4.39519 4.64493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825644 0.429339 -0.032360 -0.031637 -0.028877 0.672337 2 C 0.429339 4.825682 0.672367 -0.028884 -0.031650 -0.032329 3 C -0.032360 0.672367 4.917349 0.374058 -0.030034 -0.036739 4 C -0.031637 -0.028884 0.374058 5.050606 0.352820 -0.030039 5 C -0.028877 -0.031650 -0.030034 0.352820 5.050647 0.374024 6 C 0.672337 -0.032329 -0.036739 -0.030039 0.374024 4.917375 7 H 0.360966 -0.049130 0.006298 -0.000112 0.006462 -0.048843 8 H -0.049132 0.360957 -0.048854 0.006465 -0.000112 0.006300 9 H 0.005428 -0.035165 0.360483 -0.055732 0.004716 0.000163 10 H 0.000872 0.001603 -0.032376 0.365610 -0.033548 0.003491 11 H 0.002862 -0.005450 -0.041767 0.360172 -0.035895 0.001288 12 H 0.001592 0.000873 0.003493 -0.033571 0.365639 -0.032395 13 H -0.005422 0.002853 0.001280 -0.035868 0.360126 -0.041706 14 H -0.035160 0.005426 0.000164 0.004715 -0.055730 0.360461 7 8 9 10 11 12 1 C 0.360966 -0.049132 0.005428 0.000872 0.002862 0.001592 2 C -0.049130 0.360957 -0.035165 0.001603 -0.005450 0.000873 3 C 0.006298 -0.048854 0.360483 -0.032376 -0.041767 0.003493 4 C -0.000112 0.006465 -0.055732 0.365610 0.360172 -0.033571 5 C 0.006462 -0.000112 0.004716 -0.033548 -0.035895 0.365639 6 C -0.048843 0.006300 0.000163 0.003491 0.001288 -0.032395 7 H 0.617302 -0.006082 -0.000161 0.000011 0.000017 -0.000155 8 H -0.006082 0.617368 -0.007755 -0.000155 -0.000185 0.000011 9 H -0.000161 -0.007755 0.607996 -0.003744 0.001351 -0.000156 10 H 0.000011 -0.000155 -0.003744 0.604127 -0.035715 0.002216 11 H 0.000017 -0.000185 0.001351 -0.035715 0.613907 -0.011792 12 H -0.000155 0.000011 -0.000156 0.002216 -0.011792 0.604174 13 H -0.000185 0.000017 -0.000117 -0.011768 0.006424 -0.035739 14 H -0.007746 -0.000161 0.000011 -0.000156 -0.000117 -0.003749 13 14 1 C -0.005422 -0.035160 2 C 0.002853 0.005426 3 C 0.001280 0.000164 4 C -0.035868 0.004715 5 C 0.360126 -0.055730 6 C -0.041706 0.360461 7 H -0.000185 -0.007746 8 H 0.000017 -0.000161 9 H -0.000117 0.000011 10 H -0.011768 -0.000156 11 H 0.006424 -0.000117 12 H -0.035739 -0.003749 13 H 0.613895 0.001350 14 H 0.001350 0.608020 Mulliken atomic charges: 1 1 C -0.116450 2 C -0.116491 3 C -0.113362 4 C -0.298605 5 C -0.298588 6 C -0.113388 7 H 0.121358 8 H 0.121320 9 H 0.122684 10 H 0.139533 11 H 0.144900 12 H 0.139559 13 H 0.144859 14 H 0.122672 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004908 2 C 0.004829 3 C 0.009322 4 C -0.014172 5 C -0.014170 6 C 0.009284 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 509.4785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4569 Y= -0.0004 Z= 0.0014 Tot= 0.4569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3793 YY= -34.9427 ZZ= -38.5056 XY= 0.0003 XZ= 0.0013 YZ= 0.3245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5632 YY= 0.9999 ZZ= -2.5630 XY= 0.0003 XZ= 0.0013 YZ= 0.3245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0751 YYY= -0.0051 ZZZ= 0.0037 XYY= -0.3260 XXY= 0.0047 XXZ= 0.0010 XZZ= -3.3678 YZZ= -0.0019 YYZ= 0.0042 XYZ= 0.1101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.2573 YYYY= -299.1372 ZZZZ= -56.6560 XXXY= 0.0093 XXXZ= 0.0068 YYYX= -0.0093 YYYZ= 2.8979 ZZZX= 0.0012 ZZZY= -1.3184 XXYY= -104.7954 XXZZ= -64.5407 YYZZ= -66.2318 XXYZ= 2.6013 YYXZ= 0.0052 ZZXY= 0.0007 N-N= 2.189855034781D+02 E-N=-9.777333625361D+02 KE= 2.310639582095D+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 -0.005881228 -0.002208649 -0.013434924 2 6 -0.006230035 0.001441113 0.013462753 3 6 -0.012513563 0.002914748 0.018216535 4 6 0.024013034 -0.007610087 0.012429661 5 6 0.022891233 0.010631844 -0.012408669 6 6 -0.012097832 -0.004544991 -0.018308005 7 1 0.008398628 0.001440110 0.000961212 8 1 0.008502351 -0.000336208 -0.000983544 9 1 -0.003579906 -0.000581649 -0.007267926 10 1 -0.007414129 -0.013058618 -0.005704402 11 1 -0.002520606 0.012865852 0.001307580 12 1 -0.008991661 0.012013797 0.005675710 13 1 -0.000933651 -0.013126215 -0.001282717 14 1 -0.003642636 0.000158953 0.007336734 ------------------------------------------------------------------- Cartesian Forces: Max 0.024013034 RMS 0.009958394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018411270 RMS 0.005703399 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 --- 0.00744 0.01449 0.01601 0.01789 0.02109 Eigenvalues --- 0.02116 0.02419 0.03802 0.03903 0.05590 Eigenvalues --- 0.05907 0.09797 0.09814 0.09911 0.12419 Eigenvalues --- 0.15990 0.15991 0.16000 0.16000 0.21443 Eigenvalues --- 0.21513 0.22000 0.29577 0.30957 0.30967 Eigenvalues --- 0.31216 0.31219 0.32844 0.33646 0.33659 Eigenvalues --- 0.33698 0.33709 0.33710 0.37400 0.53747 Eigenvalues --- 0.55603 RFO step: Lambda=-8.05014314D-03 EMin= 7.44326548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02951841 RMS(Int)= 0.00057305 Iteration 2 RMS(Cart)= 0.00056093 RMS(Int)= 0.00012344 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73903 0.01391 0.00000 0.03630 0.03634 2.77536 R2 2.53750 -0.00139 0.00000 -0.00219 -0.00216 2.53534 R3 2.07821 -0.00800 0.00000 -0.02317 -0.02317 2.05504 R4 2.53737 -0.00132 0.00000 -0.00206 -0.00202 2.53535 R5 2.07824 -0.00800 0.00000 -0.02317 -0.02317 2.05507 R6 2.80312 0.01659 0.00000 0.04699 0.04699 2.85011 R7 2.07909 -0.00733 0.00000 -0.02128 -0.02128 2.05781 R8 2.87338 0.01841 0.00000 0.05845 0.05836 2.93174 R9 2.12302 -0.01533 0.00000 -0.04788 -0.04788 2.07514 R10 2.12776 -0.01274 0.00000 -0.04009 -0.04009 2.08767 R11 2.80309 0.01659 0.00000 0.04698 0.04697 2.85006 R12 2.12297 -0.01531 0.00000 -0.04780 -0.04780 2.07517 R13 2.12795 -0.01280 0.00000 -0.04029 -0.04029 2.08767 R14 2.07931 -0.00740 0.00000 -0.02149 -0.02149 2.05782 A1 2.10330 0.00295 0.00000 0.01064 0.01053 2.11383 A2 2.05047 0.00172 0.00000 0.01372 0.01366 2.06413 A3 2.12942 -0.00467 0.00000 -0.02433 -0.02438 2.10504 A4 2.10356 0.00290 0.00000 0.01043 0.01032 2.11388 A5 2.05054 0.00172 0.00000 0.01366 0.01361 2.06415 A6 2.12908 -0.00462 0.00000 -0.02408 -0.02412 2.10496 A7 2.13839 -0.00154 0.00000 -0.01106 -0.01122 2.12717 A8 2.12341 -0.00280 0.00000 -0.01610 -0.01612 2.10729 A9 2.02083 0.00432 0.00000 0.02646 0.02641 2.04725 A10 2.00057 -0.00165 0.00000 -0.00778 -0.00802 1.99255 A11 1.90880 0.00008 0.00000 0.00229 0.00231 1.91112 A12 1.87905 0.00065 0.00000 0.00719 0.00731 1.88635 A13 1.90019 0.00191 0.00000 0.01514 0.01528 1.91547 A14 1.90829 0.00167 0.00000 0.01559 0.01558 1.92387 A15 1.86200 -0.00282 0.00000 -0.03497 -0.03501 1.82700 A16 2.00049 -0.00162 0.00000 -0.00770 -0.00794 1.99255 A17 1.89985 0.00192 0.00000 0.01542 0.01556 1.91541 A18 1.90863 0.00166 0.00000 0.01535 0.01534 1.92397 A19 1.90851 0.00007 0.00000 0.00245 0.00247 1.91098 A20 1.87965 0.00062 0.00000 0.00676 0.00688 1.88654 A21 1.86176 -0.00280 0.00000 -0.03482 -0.03486 1.82690 A22 2.13860 -0.00156 0.00000 -0.01119 -0.01135 2.12725 A23 2.12341 -0.00281 0.00000 -0.01610 -0.01612 2.10729 A24 2.02067 0.00434 0.00000 0.02658 0.02652 2.04719 D1 -0.12832 -0.00110 0.00000 -0.02609 -0.02639 -0.15471 D2 3.01251 -0.00040 0.00000 -0.00480 -0.00487 3.00764 D3 3.01215 -0.00038 0.00000 -0.00432 -0.00438 3.00777 D4 -0.13020 0.00032 0.00000 0.01698 0.01713 -0.11307 D5 -0.02913 0.00007 0.00000 0.00595 0.00590 -0.02322 D6 -3.13508 0.00077 0.00000 0.03027 0.02987 -3.10521 D7 3.11364 -0.00069 0.00000 -0.01686 -0.01664 3.09700 D8 0.00768 0.00001 0.00000 0.00747 0.00733 0.01501 D9 -0.02983 0.00007 0.00000 0.00624 0.00619 -0.02363 D10 -3.13419 0.00073 0.00000 0.02941 0.02903 -3.10516 D11 3.11256 -0.00067 0.00000 -0.01605 -0.01584 3.09672 D12 0.00820 0.00000 0.00000 0.00712 0.00699 0.01519 D13 0.31467 0.00063 0.00000 0.02620 0.02619 0.34087 D14 2.45386 0.00203 0.00000 0.04225 0.04227 2.49612 D15 -1.81260 -0.00090 0.00000 0.00603 0.00609 -1.80650 D16 -2.86211 -0.00013 0.00000 0.00350 0.00329 -2.85882 D17 -0.72292 0.00127 0.00000 0.01955 0.01936 -0.70356 D18 1.29381 -0.00167 0.00000 -0.01667 -0.01681 1.27700 D19 -0.43413 -0.00090 0.00000 -0.04185 -0.04194 -0.47607 D20 -2.57726 -0.00133 0.00000 -0.05144 -0.05148 -2.62874 D21 1.67812 0.00003 0.00000 -0.02692 -0.02700 1.65113 D22 -2.57796 -0.00131 0.00000 -0.05097 -0.05101 -2.62897 D23 1.56209 -0.00174 0.00000 -0.06056 -0.06055 1.50154 D24 -0.46571 -0.00038 0.00000 -0.03604 -0.03607 -0.50178 D25 1.67713 0.00006 0.00000 -0.02625 -0.02633 1.65081 D26 -0.46600 -0.00037 0.00000 -0.03584 -0.03587 -0.50187 D27 -2.49380 0.00099 0.00000 -0.01132 -0.01138 -2.50519 D28 0.31398 0.00064 0.00000 0.02650 0.02650 0.34047 D29 -2.86130 -0.00015 0.00000 0.00275 0.00253 -2.85877 D30 2.45243 0.00206 0.00000 0.04310 0.04311 2.49554 D31 -0.72285 0.00127 0.00000 0.01934 0.01915 -0.70370 D32 -1.81414 -0.00088 0.00000 0.00690 0.00697 -1.80717 D33 1.29377 -0.00166 0.00000 -0.01686 -0.01700 1.27677 Item Value Threshold Converged? Maximum Force 0.018411 0.000450 NO RMS Force 0.005703 0.000300 NO Maximum Displacement 0.119693 0.001800 NO RMS Displacement 0.029426 0.001200 NO Predicted change in Energy=-4.230740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002589 -0.014087 -0.009471 2 6 0 0.000684 0.014136 1.458915 3 6 0 1.148291 0.012202 2.153908 4 6 0 2.492234 -0.049055 1.472161 5 6 0 2.465758 0.366391 -0.022357 6 6 0 1.140668 0.134462 -0.704251 7 1 0 -0.947605 -0.139134 -0.523391 8 1 0 -0.957766 0.016880 1.972735 9 1 0 1.139567 -0.000870 3.242740 10 1 0 3.209440 0.577567 2.018812 11 1 0 2.882793 -1.077235 1.575972 12 1 0 3.256879 -0.163986 -0.568914 13 1 0 2.722495 1.435853 -0.126273 14 1 0 1.130549 0.146290 -1.793091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468658 0.000000 3 C 2.448169 1.341649 0.000000 4 C 2.897376 2.492386 1.508215 0.000000 5 C 2.492414 2.897385 2.568520 1.551413 0.000000 6 C 1.341644 2.448127 2.860782 2.568497 1.508189 7 H 1.087483 2.202789 3.403470 3.977792 3.486780 8 H 2.202813 1.087495 2.113841 3.486749 3.977822 9 H 3.445253 2.116438 1.088945 2.228672 3.543236 10 H 3.840296 3.305609 2.141546 1.098119 2.182665 11 H 3.455356 3.084047 2.128234 1.104748 2.193771 12 H 3.305427 3.840133 3.448325 2.182631 1.098134 13 H 3.084454 3.455771 3.115145 2.193847 1.104745 14 H 2.116439 3.445229 3.949316 3.543193 2.228615 6 7 8 9 10 6 C 0.000000 7 H 2.113871 0.000000 8 H 3.403455 2.501018 0.000000 9 H 3.949310 4.308032 2.451944 0.000000 10 H 3.448366 4.925188 4.205009 2.473249 0.000000 11 H 3.114903 4.467583 4.013029 2.641120 1.743896 12 H 2.141433 4.204804 4.925031 4.363292 2.692299 13 H 2.128345 4.013467 4.468069 3.989998 2.361178 14 H 1.088952 2.452005 4.308046 5.037989 4.363301 11 12 13 14 11 H 0.000000 12 H 2.361038 0.000000 13 H 3.039564 1.743842 0.000000 14 H 3.989732 2.473087 2.641126 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 1.271833 0.731785 0.069833 2 6 0 1.272720 -0.730223 -0.069771 3 6 0 0.127959 -1.429541 -0.047443 4 6 0 -1.209682 -0.761634 0.150873 5 6 0 -1.210631 0.760158 -0.150835 6 6 0 0.126211 1.429673 0.047246 7 1 0 2.227802 1.239879 0.172704 8 1 0 2.229309 -1.237192 -0.172557 9 1 0 0.138088 -2.516177 -0.117595 10 1 0 -1.965197 -1.263154 -0.468434 11 1 0 -1.533635 -0.945057 1.191007 12 1 0 -1.966510 1.260742 0.468810 13 1 0 -1.535288 0.943323 -1.190792 14 1 0 0.134967 2.516326 0.117435 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0167817 5.0032464 2.6112961 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6965203025 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178514. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417821094 A.U. after 11 cycles Convg = 0.6373D-08 -V/T = 2.0102 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 0.000188052 0.000712189 0.000659135 2 6 0.000268839 -0.000671727 -0.000638161 3 6 -0.001336071 0.000871813 0.000309523 4 6 0.002498124 -0.001680565 0.000020801 5 6 0.002283684 0.001976103 -0.000023121 6 6 -0.001218085 -0.001053239 -0.000332135 7 1 0.000014220 -0.000108172 -0.000204266 8 1 0.000003443 0.000110094 0.000195926 9 1 -0.000451601 0.000378715 -0.000416574 10 1 0.000211947 -0.000140524 -0.000939692 11 1 -0.001171503 0.000763544 -0.001175383 12 1 0.000191304 0.000169372 0.000944634 13 1 -0.001079086 -0.000901111 0.001179725 14 1 -0.000403268 -0.000426492 0.000419589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498124 RMS 0.000915400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001576329 RMS 0.000539056 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.16D-03 DEPred=-4.23D-03 R= 9.84D-01 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7921D-01 Trust test= 9.84D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01454 0.01595 0.01772 0.02092 Eigenvalues --- 0.02123 0.02407 0.03764 0.03885 0.05521 Eigenvalues --- 0.06003 0.09841 0.09869 0.10077 0.12410 Eigenvalues --- 0.15827 0.15973 0.15998 0.16001 0.21289 Eigenvalues --- 0.21472 0.21999 0.29727 0.30227 0.30962 Eigenvalues --- 0.31217 0.31346 0.32855 0.32877 0.33650 Eigenvalues --- 0.33665 0.33710 0.33897 0.37997 0.53815 Eigenvalues --- 0.55533 RFO step: Lambda=-3.67756959D-04 EMin= 7.43636594D-03 Quartic linear search produced a step of 0.03652. Iteration 1 RMS(Cart)= 0.02212029 RMS(Int)= 0.00027302 Iteration 2 RMS(Cart)= 0.00031080 RMS(Int)= 0.00007944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77536 -0.00096 0.00133 -0.00253 -0.00112 2.77424 R2 2.53534 -0.00050 -0.00008 -0.00072 -0.00076 2.53458 R3 2.05504 0.00010 -0.00085 0.00055 -0.00029 2.05475 R4 2.53535 -0.00050 -0.00007 -0.00073 -0.00076 2.53459 R5 2.05507 0.00009 -0.00085 0.00053 -0.00031 2.05476 R6 2.85011 0.00157 0.00172 0.00399 0.00567 2.85578 R7 2.05781 -0.00042 -0.00078 -0.00105 -0.00182 2.05599 R8 2.93174 -0.00154 0.00213 -0.00647 -0.00442 2.92733 R9 2.07514 -0.00041 -0.00175 -0.00082 -0.00257 2.07257 R10 2.08767 -0.00123 -0.00146 -0.00367 -0.00514 2.08253 R11 2.85006 0.00158 0.00172 0.00402 0.00569 2.85576 R12 2.07517 -0.00041 -0.00175 -0.00084 -0.00258 2.07259 R13 2.08767 -0.00123 -0.00147 -0.00367 -0.00514 2.08253 R14 2.05782 -0.00042 -0.00078 -0.00105 -0.00184 2.05598 A1 2.11383 -0.00001 0.00038 -0.00166 -0.00134 2.11249 A2 2.06413 0.00019 0.00050 0.00183 0.00236 2.06649 A3 2.10504 -0.00018 -0.00089 -0.00016 -0.00102 2.10402 A4 2.11388 -0.00002 0.00038 -0.00169 -0.00138 2.11250 A5 2.06415 0.00019 0.00050 0.00180 0.00233 2.06648 A6 2.10496 -0.00017 -0.00088 -0.00010 -0.00095 2.10401 A7 2.12717 0.00025 -0.00041 -0.00147 -0.00208 2.12509 A8 2.10729 -0.00062 -0.00059 -0.00240 -0.00291 2.10438 A9 2.04725 0.00037 0.00096 0.00344 0.00448 2.05173 A10 1.99255 -0.00033 -0.00029 -0.00678 -0.00739 1.98516 A11 1.91112 0.00057 0.00008 0.00641 0.00658 1.91770 A12 1.88635 0.00041 0.00027 0.00348 0.00379 1.89015 A13 1.91547 -0.00065 0.00056 -0.00585 -0.00519 1.91028 A14 1.92387 -0.00034 0.00057 -0.00377 -0.00312 1.92075 A15 1.82700 0.00042 -0.00128 0.00798 0.00664 1.83363 A16 1.99255 -0.00033 -0.00029 -0.00677 -0.00738 1.98517 A17 1.91541 -0.00065 0.00057 -0.00582 -0.00515 1.91026 A18 1.92397 -0.00034 0.00056 -0.00383 -0.00319 1.92079 A19 1.91098 0.00058 0.00009 0.00650 0.00668 1.91766 A20 1.88654 0.00040 0.00025 0.00335 0.00365 1.89019 A21 1.82690 0.00042 -0.00127 0.00805 0.00671 1.83361 A22 2.12725 0.00024 -0.00041 -0.00152 -0.00213 2.12512 A23 2.10729 -0.00061 -0.00059 -0.00240 -0.00291 2.10438 A24 2.04719 0.00037 0.00097 0.00347 0.00452 2.05170 D1 -0.15471 -0.00004 -0.00096 -0.00926 -0.01023 -0.16493 D2 3.00764 -0.00007 -0.00018 -0.00997 -0.01015 2.99750 D3 3.00777 -0.00007 -0.00016 -0.00999 -0.01015 2.99762 D4 -0.11307 -0.00009 0.00063 -0.01070 -0.01007 -0.12313 D5 -0.02322 -0.00006 0.00022 -0.00687 -0.00664 -0.02986 D6 -3.10521 0.00003 0.00109 0.00201 0.00308 -3.10213 D7 3.09700 -0.00003 -0.00061 -0.00610 -0.00668 3.09032 D8 0.01501 0.00006 0.00027 0.00278 0.00304 0.01805 D9 -0.02363 -0.00006 0.00023 -0.00659 -0.00635 -0.02998 D10 -3.10516 0.00002 0.00106 0.00184 0.00288 -3.10229 D11 3.09672 -0.00003 -0.00058 -0.00584 -0.00639 3.09033 D12 0.01519 0.00006 0.00026 0.00259 0.00284 0.01803 D13 0.34087 0.00046 0.00096 0.03563 0.03659 0.37746 D14 2.49612 -0.00019 0.00154 0.02802 0.02952 2.52564 D15 -1.80650 0.00082 0.00022 0.04251 0.04280 -1.76370 D16 -2.85882 0.00035 0.00012 0.02729 0.02739 -2.83142 D17 -0.70356 -0.00030 0.00071 0.01968 0.02032 -0.68324 D18 1.27700 0.00070 -0.00061 0.03418 0.03360 1.31060 D19 -0.47607 -0.00034 -0.00153 -0.04694 -0.04841 -0.52448 D20 -2.62874 -0.00036 -0.00188 -0.04607 -0.04791 -2.67665 D21 1.65113 -0.00031 -0.00099 -0.05029 -0.05126 1.59986 D22 -2.62897 -0.00035 -0.00186 -0.04592 -0.04774 -2.67672 D23 1.50154 -0.00037 -0.00221 -0.04505 -0.04724 1.45430 D24 -0.50178 -0.00032 -0.00132 -0.04927 -0.05059 -0.55237 D25 1.65081 -0.00030 -0.00096 -0.05008 -0.05103 1.59978 D26 -0.50187 -0.00032 -0.00131 -0.04921 -0.05052 -0.55239 D27 -2.50519 -0.00027 -0.00042 -0.05343 -0.05388 -2.55907 D28 0.34047 0.00046 0.00097 0.03590 0.03687 0.37735 D29 -2.85877 0.00034 0.00009 0.02713 0.02720 -2.83157 D30 2.49554 -0.00018 0.00157 0.02840 0.02993 2.52548 D31 -0.70370 -0.00030 0.00070 0.01962 0.02026 -0.68344 D32 -1.80717 0.00082 0.00025 0.04296 0.04327 -1.76390 D33 1.27677 0.00070 -0.00062 0.03418 0.03360 1.31037 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.070932 0.001800 NO RMS Displacement 0.022170 0.001200 NO Predicted change in Energy=-1.941047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005107 -0.023120 -0.008936 2 6 0 0.002025 0.023444 1.458385 3 6 0 1.149593 0.024152 2.152669 4 6 0 2.493851 -0.061058 1.467484 5 6 0 2.465827 0.378394 -0.017687 6 6 0 1.143494 0.122567 -0.703044 7 1 0 -0.942750 -0.159174 -0.524047 8 1 0 -0.955517 0.037598 1.973359 9 1 0 1.138165 0.022010 3.240587 10 1 0 3.229401 0.542390 2.013101 11 1 0 2.858045 -1.098059 1.547865 12 1 0 3.272328 -0.126450 -0.563201 13 1 0 2.694977 1.453329 -0.098078 14 1 0 1.132031 0.123391 -1.790963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468063 0.000000 3 C 2.446348 1.341247 0.000000 4 C 2.893977 2.493275 1.511214 0.000000 5 C 2.493277 2.893976 2.562889 1.549075 0.000000 6 C 1.341244 2.446335 2.857415 2.562885 1.511201 7 H 1.087328 2.203630 3.402398 3.973166 3.487661 8 H 2.203629 1.087330 2.112776 3.487662 3.973160 9 H 3.441694 2.113542 1.087980 2.233536 3.536388 10 H 3.847662 3.315564 2.147941 1.096759 2.175784 11 H 3.423212 3.069629 2.131654 1.102029 2.187396 12 H 3.315511 3.847617 3.450309 2.175772 1.096767 13 H 3.069731 3.423323 3.081659 2.187420 1.102025 14 H 2.113538 3.441681 3.944919 3.536390 2.233506 6 7 8 9 10 6 C 0.000000 7 H 2.112778 0.000000 8 H 3.402382 2.505178 0.000000 9 H 3.944917 4.305287 2.447368 0.000000 10 H 3.450319 4.933168 4.215440 2.480078 0.000000 11 H 3.081592 4.429488 4.001752 2.660423 1.745114 12 H 2.147906 4.215387 4.933125 4.364114 2.662052 13 H 2.131669 4.001834 4.429589 3.952091 2.360613 14 H 1.087979 2.447373 4.305269 5.032575 4.364106 11 12 13 14 11 H 0.000000 12 H 2.360562 0.000000 13 H 3.040609 1.745101 0.000000 14 H 3.952068 2.480059 2.660338 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 1.271395 0.730237 0.075360 2 6 0 1.271489 -0.730072 -0.075320 3 6 0 0.126215 -1.427752 -0.052176 4 6 0 -1.209851 -0.756416 0.166924 5 6 0 -1.209947 0.756260 -0.166912 6 6 0 0.126031 1.427759 0.052132 7 1 0 2.226010 1.238705 0.186954 8 1 0 2.226169 -1.238410 -0.186968 9 1 0 0.137752 -2.513027 -0.127979 10 1 0 -1.982448 -1.261250 -0.425627 11 1 0 -1.507059 -0.911688 1.216698 12 1 0 -1.982549 1.260992 0.425733 13 1 0 -1.507294 0.911541 -1.216641 14 1 0 0.137423 2.513045 0.127788 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0300080 4.9988262 2.6195321 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8214452303 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178500. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418146372 A.U. after 10 cycles Convg = 0.4866D-08 -V/T = 2.0102 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 -0.000044277 0.000478399 0.000925334 2 6 0.000017661 -0.000476648 -0.000920371 3 6 0.000548890 0.000243401 0.000276698 4 6 0.000015362 0.000087675 -0.000346780 5 6 0.000037164 -0.000092644 0.000345849 6 6 0.000573159 -0.000168333 -0.000281865 7 1 -0.000152344 -0.000193924 -0.000117928 8 1 -0.000175552 0.000171369 0.000117176 9 1 -0.000122492 0.000458451 0.000228450 10 1 0.000459271 -0.000071074 0.000048687 11 1 -0.000726385 -0.000695541 -0.000522559 12 1 0.000445097 0.000131363 -0.000046264 13 1 -0.000811945 0.000600856 0.000523503 14 1 -0.000063609 -0.000473349 -0.000229930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925334 RMS 0.000408670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000537084 RMS 0.000242434 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-04 DEPred=-1.94D-04 R= 1.68D+00 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 8.4853D-01 5.7225D-01 Trust test= 1.68D+00 RLast= 1.91D-01 DXMaxT set to 5.72D-01 ITU= 1 1 0 Eigenvalues --- 0.00141 0.01457 0.01610 0.01771 0.02090 Eigenvalues --- 0.02129 0.02407 0.03811 0.03966 0.05557 Eigenvalues --- 0.06002 0.09747 0.09783 0.10796 0.12344 Eigenvalues --- 0.15962 0.15963 0.15998 0.16055 0.21165 Eigenvalues --- 0.21943 0.22000 0.30112 0.30962 0.31217 Eigenvalues --- 0.31326 0.32207 0.32835 0.33635 0.33655 Eigenvalues --- 0.33710 0.33836 0.37812 0.43105 0.53779 Eigenvalues --- 0.57488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.92195540D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.56061 -2.56061 Iteration 1 RMS(Cart)= 0.10369914 RMS(Int)= 0.02509470 Iteration 2 RMS(Cart)= 0.02348010 RMS(Int)= 0.00241951 Iteration 3 RMS(Cart)= 0.00040822 RMS(Int)= 0.00238761 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00238761 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77424 -0.00054 -0.00288 0.00111 0.00047 2.77471 R2 2.53458 0.00028 -0.00194 0.00282 0.00210 2.53668 R3 2.05475 0.00021 -0.00075 0.00052 -0.00023 2.05453 R4 2.53459 0.00028 -0.00195 0.00281 0.00209 2.53667 R5 2.05476 0.00021 -0.00080 0.00052 -0.00028 2.05448 R6 2.85578 -0.00010 0.01451 -0.00141 0.01212 2.86790 R7 2.05599 0.00023 -0.00467 0.00155 -0.00312 2.05286 R8 2.92733 -0.00050 -0.01131 -0.00191 -0.01555 2.91178 R9 2.07257 0.00029 -0.00658 0.00071 -0.00587 2.06670 R10 2.08253 0.00038 -0.01315 0.00349 -0.00967 2.07287 R11 2.85576 -0.00010 0.01458 -0.00137 0.01222 2.86798 R12 2.07259 0.00029 -0.00662 0.00069 -0.00593 2.06666 R13 2.08253 0.00038 -0.01316 0.00350 -0.00966 2.07287 R14 2.05598 0.00023 -0.00471 0.00155 -0.00315 2.05283 A1 2.11249 0.00009 -0.00343 -0.00091 -0.00663 2.10586 A2 2.06649 -0.00002 0.00603 0.00171 0.00888 2.07536 A3 2.10402 -0.00007 -0.00260 -0.00088 -0.00233 2.10169 A4 2.11250 0.00009 -0.00353 -0.00095 -0.00675 2.10575 A5 2.06648 -0.00002 0.00597 0.00172 0.00882 2.07530 A6 2.10401 -0.00007 -0.00244 -0.00086 -0.00215 2.10186 A7 2.12509 -0.00027 -0.00532 -0.01479 -0.02560 2.09949 A8 2.10438 -0.00002 -0.00745 0.00382 -0.00107 2.10331 A9 2.05173 0.00029 0.01148 0.01042 0.02432 2.07605 A10 1.98516 0.00010 -0.01893 -0.01489 -0.04365 1.94151 A11 1.91770 -0.00005 0.01684 0.00572 0.02538 1.94308 A12 1.89015 0.00003 0.00972 -0.00395 0.00781 1.89796 A13 1.91028 -0.00014 -0.01328 0.00502 -0.00452 1.90576 A14 1.92075 -0.00018 -0.00798 0.00011 -0.00610 1.91465 A15 1.83363 0.00026 0.01699 0.00989 0.02534 1.85897 A16 1.98517 0.00010 -0.01890 -0.01491 -0.04367 1.94150 A17 1.91026 -0.00014 -0.01319 0.00506 -0.00438 1.90588 A18 1.92079 -0.00018 -0.00816 0.00008 -0.00633 1.91446 A19 1.91766 -0.00005 0.01710 0.00579 0.02572 1.94337 A20 1.89019 0.00003 0.00935 -0.00402 0.00736 1.89755 A21 1.83361 0.00026 0.01718 0.00991 0.02555 1.85916 A22 2.12512 -0.00027 -0.00546 -0.01481 -0.02580 2.09932 A23 2.10438 -0.00002 -0.00745 0.00382 -0.00107 2.10331 A24 2.05170 0.00029 0.01156 0.01046 0.02444 2.07614 D1 -0.16493 -0.00009 -0.02618 -0.04608 -0.07130 -0.23623 D2 2.99750 -0.00012 -0.02598 -0.04121 -0.06672 2.93077 D3 2.99762 -0.00012 -0.02598 -0.04146 -0.06697 2.93065 D4 -0.12313 -0.00015 -0.02578 -0.03658 -0.06240 -0.18553 D5 -0.02986 0.00000 -0.01701 -0.00323 -0.02007 -0.04994 D6 -3.10213 -0.00003 0.00788 0.00552 0.01255 -3.08958 D7 3.09032 0.00003 -0.01711 -0.00793 -0.02433 3.06598 D8 0.01805 0.00000 0.00778 0.00082 0.00829 0.02634 D9 -0.02998 0.00000 -0.01626 -0.00323 -0.01932 -0.04930 D10 -3.10229 -0.00003 0.00737 0.00583 0.01236 -3.08992 D11 3.09033 0.00003 -0.01637 -0.00817 -0.02384 3.06649 D12 0.01803 0.00000 0.00726 0.00088 0.00784 0.02587 D13 0.37746 0.00024 0.09369 0.09088 0.18317 0.56062 D14 2.52564 0.00009 0.07559 0.09112 0.16485 2.69050 D15 -1.76370 0.00038 0.10960 0.10370 0.21386 -1.54984 D16 -2.83142 0.00026 0.07014 0.08188 0.15105 -2.68038 D17 -0.68324 0.00011 0.05204 0.08211 0.13274 -0.55050 D18 1.31060 0.00040 0.08604 0.09469 0.18174 1.49235 D19 -0.52448 -0.00041 -0.12397 -0.13080 -0.25348 -0.77796 D20 -2.67665 -0.00031 -0.12267 -0.13157 -0.25314 -2.92979 D21 1.59986 -0.00044 -0.13127 -0.14641 -0.27783 1.32203 D22 -2.67672 -0.00031 -0.12225 -0.13148 -0.25262 -2.92934 D23 1.45430 -0.00020 -0.12096 -0.13225 -0.25228 1.20202 D24 -0.55237 -0.00034 -0.12955 -0.14709 -0.27697 -0.82934 D25 1.59978 -0.00044 -0.13067 -0.14628 -0.27710 1.32267 D26 -0.55239 -0.00033 -0.12937 -0.14705 -0.27676 -0.82915 D27 -2.55907 -0.00047 -0.13797 -0.16189 -0.30145 -2.86051 D28 0.37735 0.00024 0.09442 0.09088 0.18389 0.56124 D29 -2.83157 0.00026 0.06965 0.08217 0.15084 -2.68073 D30 2.52548 0.00009 0.07665 0.09119 0.16599 2.69147 D31 -0.68344 0.00011 0.05188 0.08248 0.13294 -0.55050 D32 -1.76390 0.00039 0.11081 0.10380 0.21518 -1.54872 D33 1.31037 0.00041 0.08604 0.09509 0.18213 1.49250 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.406615 0.001800 NO RMS Displacement 0.121643 0.001200 NO Predicted change in Energy=-6.417396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027939 -0.073420 -0.005578 2 6 0 0.018245 0.076485 1.455030 3 6 0 1.166783 0.084202 2.149800 4 6 0 2.491878 -0.126408 1.440601 5 6 0 2.455537 0.442695 0.009164 6 6 0 1.168222 0.064733 -0.700259 7 1 0 -0.908719 -0.274937 -0.519471 8 1 0 -0.936529 0.157319 1.968685 9 1 0 1.154961 0.147094 3.234242 10 1 0 3.315643 0.336908 1.990895 11 1 0 2.706041 -1.201646 1.405731 12 1 0 3.331956 0.088721 -0.540943 13 1 0 2.530105 1.536508 0.044298 14 1 0 1.164514 0.001160 -1.784701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 C 2.442840 1.342350 0.000000 4 C 2.857489 2.481982 1.517629 0.000000 5 C 2.481900 2.857452 2.524229 1.540848 0.000000 6 C 1.342354 2.442920 2.850126 2.524258 1.517668 7 H 1.087209 2.209392 3.400250 3.927850 3.480327 8 H 2.209333 1.087184 2.112362 3.480424 3.927757 9 H 3.437330 2.112511 1.086328 2.253730 3.489987 10 H 3.868239 3.350791 2.169495 1.093651 2.162922 11 H 3.230622 2.976626 2.139243 1.096913 2.171868 12 H 3.351035 3.868428 3.453707 2.162990 1.093629 13 H 2.975768 3.229748 2.898444 2.171730 1.096914 14 H 2.112497 3.437363 3.935378 3.490092 2.253806 6 7 8 9 10 6 C 0.000000 7 H 2.112285 0.000000 8 H 3.400266 2.525576 0.000000 9 H 3.935385 4.304329 2.444600 0.000000 10 H 3.453665 4.951921 4.256021 2.500097 0.000000 11 H 2.898930 4.199010 3.928362 2.751073 1.755329 12 H 2.169723 4.256293 4.952060 4.358294 2.544025 13 H 2.138974 3.927427 4.197973 3.741287 2.417715 14 H 1.086310 2.444449 4.304262 5.021073 4.358348 11 12 13 14 11 H 0.000000 12 H 2.417924 0.000000 13 H 3.062996 1.755437 0.000000 14 H 3.741912 2.500481 2.750885 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 1.260477 -0.724933 -0.106932 2 6 0 1.258899 0.727711 0.106996 3 6 0 0.111397 1.423347 0.071881 4 6 0 -1.196758 0.726186 -0.253534 5 6 0 -1.195094 -0.728812 0.253606 6 6 0 0.114515 -1.423132 -0.072216 7 1 0 2.208670 -1.231051 -0.270631 8 1 0 2.205983 1.235789 0.270879 9 1 0 0.117926 2.503983 0.182747 10 1 0 -2.049013 1.257045 0.179966 11 1 0 -1.341923 0.738687 -1.340728 12 1 0 -2.046532 -1.261497 -0.179202 13 1 0 -1.339256 -0.741391 1.340933 14 1 0 0.123529 -2.503764 -0.182771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0625125 5.0320744 2.6801045 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6147452761 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178500. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418684424 A.U. after 13 cycles Convg = 0.4452D-08 -V/T = 2.0101 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 -0.000440689 0.000052578 0.001423442 2 6 -0.000406318 -0.000134552 -0.001462178 3 6 0.003318716 -0.002945683 -0.000490184 4 6 -0.004372985 0.007176937 -0.000603735 5 6 -0.003471470 -0.007669163 0.000614835 6 6 0.002928666 0.003390017 0.000522495 7 1 -0.000581791 -0.000502694 0.000477054 8 1 -0.000646223 0.000425293 -0.000458550 9 1 0.000552404 0.000644257 0.001083260 10 1 0.000830974 0.000057494 0.002180207 11 1 0.000626886 -0.003601947 -0.000021862 12 1 0.000831943 0.000044813 -0.002189663 13 1 0.000193171 0.003651309 0.000017490 14 1 0.000636719 -0.000588660 -0.001092610 ------------------------------------------------------------------- Cartesian Forces: Max 0.007669163 RMS 0.002341138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003657454 RMS 0.001046231 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= -5.38D-04 DEPred=-6.42D-04 R= 8.38D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 9.6241D-01 3.0677D+00 Trust test= 8.38D-01 RLast= 1.02D+00 DXMaxT set to 9.62D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.01474 0.01632 0.01780 0.02084 Eigenvalues --- 0.02134 0.02406 0.04059 0.04484 0.05685 Eigenvalues --- 0.06228 0.09287 0.09308 0.10517 0.11966 Eigenvalues --- 0.15912 0.15917 0.15997 0.16130 0.20366 Eigenvalues --- 0.21350 0.22001 0.29872 0.30962 0.31217 Eigenvalues --- 0.31314 0.32152 0.32742 0.33606 0.33654 Eigenvalues --- 0.33710 0.33823 0.37661 0.44497 0.53568 Eigenvalues --- 0.57830 RFO step: Lambda=-1.75707783D-04 EMin= 2.05114132D-03 Quartic linear search produced a step of -0.25187. Iteration 1 RMS(Cart)= 0.02083463 RMS(Int)= 0.00053247 Iteration 2 RMS(Cart)= 0.00029794 RMS(Int)= 0.00047207 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77471 -0.00072 -0.00012 -0.00186 -0.00240 2.77231 R2 2.53668 0.00155 -0.00053 0.00148 0.00073 2.53741 R3 2.05453 0.00037 0.00006 0.00053 0.00059 2.05512 R4 2.53667 0.00155 -0.00053 0.00149 0.00073 2.53741 R5 2.05448 0.00038 0.00007 0.00055 0.00062 2.05510 R6 2.86790 -0.00298 -0.00305 -0.00269 -0.00556 2.86234 R7 2.05286 0.00111 0.00079 0.00112 0.00191 2.05477 R8 2.91178 0.00015 0.00392 -0.00251 0.00186 2.91364 R9 2.06670 0.00175 0.00148 0.00231 0.00379 2.07049 R10 2.07287 0.00366 0.00244 0.00509 0.00753 2.08039 R11 2.86798 -0.00299 -0.00308 -0.00270 -0.00559 2.86238 R12 2.06666 0.00175 0.00149 0.00231 0.00381 2.07047 R13 2.07287 0.00366 0.00243 0.00509 0.00752 2.08039 R14 2.05283 0.00112 0.00079 0.00113 0.00193 2.05476 A1 2.10586 0.00009 0.00167 -0.00021 0.00194 2.10779 A2 2.07536 -0.00076 -0.00224 -0.00203 -0.00452 2.07084 A3 2.10169 0.00067 0.00059 0.00236 0.00269 2.10438 A4 2.10575 0.00011 0.00170 -0.00018 0.00200 2.10775 A5 2.07530 -0.00075 -0.00222 -0.00201 -0.00448 2.07082 A6 2.10186 0.00065 0.00054 0.00230 0.00259 2.10445 A7 2.09949 -0.00066 0.00645 -0.00258 0.00488 2.10437 A8 2.10331 0.00088 0.00027 0.00211 0.00181 2.10512 A9 2.07605 -0.00017 -0.00613 0.00171 -0.00497 2.07108 A10 1.94151 0.00093 0.01100 -0.00062 0.01231 1.95381 A11 1.94308 -0.00104 -0.00639 0.00139 -0.00563 1.93745 A12 1.89796 -0.00046 -0.00197 -0.00343 -0.00578 1.89219 A13 1.90576 0.00117 0.00114 0.00785 0.00821 1.91397 A14 1.91465 -0.00056 0.00154 -0.00601 -0.00476 1.90989 A15 1.85897 -0.00011 -0.00638 0.00065 -0.00543 1.85354 A16 1.94150 0.00093 0.01100 -0.00060 0.01233 1.95384 A17 1.90588 0.00118 0.00110 0.00781 0.00814 1.91402 A18 1.91446 -0.00056 0.00159 -0.00598 -0.00467 1.90979 A19 1.94337 -0.00106 -0.00648 0.00129 -0.00581 1.93756 A20 1.89755 -0.00044 -0.00185 -0.00330 -0.00553 1.89202 A21 1.85916 -0.00012 -0.00644 0.00059 -0.00554 1.85362 A22 2.09932 -0.00065 0.00650 -0.00254 0.00497 2.10429 A23 2.10331 0.00087 0.00027 0.00212 0.00182 2.10512 A24 2.07614 -0.00018 -0.00615 0.00171 -0.00500 2.07114 D1 -0.23623 0.00006 0.01796 -0.01012 0.00762 -0.22861 D2 2.93077 -0.00013 0.01681 -0.01499 0.00172 2.93249 D3 2.93065 -0.00013 0.01687 -0.01497 0.00180 2.93245 D4 -0.18553 -0.00032 0.01572 -0.01984 -0.00410 -0.18963 D5 -0.04994 0.00026 0.00506 0.00531 0.01036 -0.03958 D6 -3.08958 -0.00028 -0.00316 -0.00958 -0.01260 -3.10218 D7 3.06598 0.00043 0.00613 0.01017 0.01619 3.08217 D8 0.02634 -0.00010 -0.00209 -0.00473 -0.00677 0.01957 D9 -0.04930 0.00025 0.00487 0.00512 0.00997 -0.03933 D10 -3.08992 -0.00027 -0.00311 -0.00940 -0.01236 -3.10229 D11 3.06649 0.00042 0.00600 0.01000 0.01588 3.08238 D12 0.02587 -0.00009 -0.00198 -0.00452 -0.00645 0.01942 D13 0.56062 -0.00095 -0.04613 0.00392 -0.04192 0.51870 D14 2.69050 0.00048 -0.04152 0.01453 -0.02662 2.66388 D15 -1.54984 -0.00054 -0.05386 0.01402 -0.03991 -1.58975 D16 -2.68038 -0.00038 -0.03804 0.01824 -0.01964 -2.70002 D17 -0.55050 0.00105 -0.03343 0.02884 -0.00433 -0.55483 D18 1.49235 0.00003 -0.04578 0.02834 -0.01762 1.47472 D19 -0.77796 0.00043 0.06384 -0.00926 0.05447 -0.72350 D20 -2.92979 0.00033 0.06376 -0.01591 0.04767 -2.88212 D21 1.32203 0.00011 0.06998 -0.01771 0.05235 1.37439 D22 -2.92934 0.00031 0.06363 -0.01604 0.04741 -2.88193 D23 1.20202 0.00020 0.06354 -0.02270 0.04061 1.24263 D24 -0.82934 -0.00001 0.06976 -0.02449 0.04530 -0.78404 D25 1.32267 0.00009 0.06979 -0.01791 0.05197 1.37465 D26 -0.82915 -0.00002 0.06971 -0.02456 0.04518 -0.78398 D27 -2.86051 -0.00023 0.07592 -0.02636 0.04986 -2.81065 D28 0.56124 -0.00095 -0.04632 0.00373 -0.04229 0.51895 D29 -2.68073 -0.00037 -0.03799 0.01843 -0.01939 -2.70012 D30 2.69147 0.00047 -0.04181 0.01425 -0.02718 2.66429 D31 -0.55050 0.00106 -0.03348 0.02895 -0.00428 -0.55478 D32 -1.54872 -0.00056 -0.05420 0.01370 -0.04056 -1.58928 D33 1.49250 0.00003 -0.04587 0.02840 -0.01766 1.47484 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.070123 0.001800 NO RMS Displacement 0.020791 0.001200 NO Predicted change in Energy=-2.097037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023727 -0.063416 -0.005930 2 6 0 0.015352 0.065938 1.455375 3 6 0 1.163701 0.068768 2.151241 4 6 0 2.492062 -0.112705 1.446401 5 6 0 2.457464 0.429272 0.003382 6 6 0 1.163176 0.079910 -0.701675 7 1 0 -0.915701 -0.259807 -0.517408 8 1 0 -0.941513 0.141133 1.966685 9 1 0 1.153144 0.128129 3.236906 10 1 0 3.301576 0.372330 2.003076 11 1 0 2.732325 -1.186913 1.428458 12 1 0 3.322377 0.051614 -0.553157 13 1 0 2.558524 1.525370 0.021476 14 1 0 1.160361 0.019792 -1.787338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467043 0.000000 3 C 2.443440 1.342737 0.000000 4 C 2.864328 2.483160 1.514686 0.000000 5 C 2.483124 2.864298 2.533196 1.541830 0.000000 6 C 1.342739 2.443473 2.852938 2.533233 1.514707 7 H 1.087522 2.205639 3.399053 3.935865 3.481995 8 H 2.205615 1.087512 2.114527 3.482035 3.935813 9 H 3.439223 2.114779 1.087337 2.248690 3.499658 10 H 3.869144 3.345612 2.164397 1.095655 2.171300 11 H 3.264387 2.992040 2.135353 1.100895 2.172197 12 H 3.345711 3.869214 3.460339 2.171326 1.095644 13 H 2.991687 3.264005 2.933108 2.172123 1.100896 14 H 2.114776 3.439239 3.938885 3.499722 2.248739 6 7 8 9 10 6 C 0.000000 7 H 2.114495 0.000000 8 H 3.399060 2.516374 0.000000 9 H 3.938888 4.304124 2.449739 0.000000 10 H 3.460338 4.953571 4.249539 2.489524 0.000000 11 H 2.933349 4.237218 3.943410 2.737450 1.756551 12 H 2.164487 4.249654 4.953622 4.367607 2.576357 13 H 2.135251 3.943031 4.236769 3.777084 2.410055 14 H 1.087330 2.449680 4.304101 5.025417 4.367645 11 12 13 14 11 H 0.000000 12 H 2.410167 0.000000 13 H 3.060438 1.756596 0.000000 14 H 3.777373 2.489684 2.737413 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 1.262279 -0.725620 -0.101037 2 6 0 1.261238 0.727435 0.101063 3 6 0 0.114502 1.425043 0.065266 4 6 0 -1.199024 0.733258 -0.235328 5 6 0 -1.197935 -0.734971 0.235355 6 6 0 0.116554 -1.424900 -0.065400 7 1 0 2.212722 -1.228958 -0.262321 8 1 0 2.210957 1.232093 0.262426 9 1 0 0.120398 2.506392 0.179070 10 1 0 -2.038266 1.267093 0.224185 11 1 0 -1.370263 0.769250 -1.322228 12 1 0 -2.036560 -1.270004 -0.223867 13 1 0 -1.368723 -0.771085 1.322323 14 1 0 0.124050 -2.506243 -0.179106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540997 5.0291906 2.6673003 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4489279622 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178500. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418901673 A.U. after 10 cycles Convg = 0.5611D-08 -V/T = 2.0102 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 -0.000063110 -0.000175668 0.000269707 2 6 -0.000076805 0.000156812 -0.000286612 3 6 0.001544650 -0.000540944 -0.000271383 4 6 -0.002104794 0.001808945 -0.000828025 5 6 -0.001874157 -0.002059150 0.000829744 6 6 0.001468347 0.000749585 0.000290241 7 1 -0.000234640 -0.000111342 0.000136447 8 1 -0.000248569 0.000080237 -0.000128930 9 1 0.000288234 0.000188909 0.000415349 10 1 0.000172506 -0.000136381 0.000644105 11 1 0.000417202 -0.001445750 0.000312687 12 1 0.000154746 0.000155697 -0.000648639 13 1 0.000242488 0.001486475 -0.000316396 14 1 0.000313904 -0.000157424 -0.000418295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104794 RMS 0.000831334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001499546 RMS 0.000421043 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 4 5 DE= -2.17D-04 DEPred=-2.10D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.6186D+00 5.4556D-01 Trust test= 1.04D+00 RLast= 1.82D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.01468 0.01528 0.01775 0.02087 Eigenvalues --- 0.02137 0.02407 0.03984 0.04491 0.05656 Eigenvalues --- 0.06273 0.09415 0.09417 0.10235 0.12077 Eigenvalues --- 0.15789 0.15948 0.15972 0.15998 0.20562 Eigenvalues --- 0.21276 0.22000 0.29291 0.30962 0.31162 Eigenvalues --- 0.31217 0.31914 0.32758 0.33541 0.33653 Eigenvalues --- 0.33710 0.33821 0.35819 0.37779 0.53617 Eigenvalues --- 0.56065 RFO step: Lambda=-4.26287752D-05 EMin= 2.79703280D-03 Quartic linear search produced a step of 0.19798. Iteration 1 RMS(Cart)= 0.00432694 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77231 -0.00001 -0.00048 0.00018 -0.00028 2.77203 R2 2.53741 0.00048 0.00014 0.00066 0.00082 2.53823 R3 2.05512 0.00016 0.00012 0.00032 0.00044 2.05556 R4 2.53741 0.00048 0.00014 0.00066 0.00082 2.53822 R5 2.05510 0.00016 0.00012 0.00033 0.00045 2.05555 R6 2.86234 -0.00146 -0.00110 -0.00290 -0.00401 2.85833 R7 2.05477 0.00042 0.00038 0.00057 0.00094 2.05571 R8 2.91364 -0.00014 0.00037 -0.00247 -0.00212 2.91151 R9 2.07049 0.00039 0.00075 0.00023 0.00098 2.07147 R10 2.08039 0.00150 0.00149 0.00324 0.00473 2.08512 R11 2.86238 -0.00147 -0.00111 -0.00292 -0.00404 2.85835 R12 2.07047 0.00040 0.00075 0.00024 0.00099 2.07146 R13 2.08039 0.00150 0.00149 0.00324 0.00473 2.08512 R14 2.05476 0.00043 0.00038 0.00057 0.00095 2.05571 A1 2.10779 -0.00006 0.00038 -0.00084 -0.00047 2.10732 A2 2.07084 -0.00021 -0.00089 -0.00068 -0.00157 2.06928 A3 2.10438 0.00027 0.00053 0.00148 0.00203 2.10641 A4 2.10775 -0.00006 0.00040 -0.00082 -0.00044 2.10731 A5 2.07082 -0.00020 -0.00089 -0.00066 -0.00154 2.06928 A6 2.10445 0.00026 0.00051 0.00145 0.00197 2.10642 A7 2.10437 -0.00028 0.00097 -0.00252 -0.00161 2.10276 A8 2.10512 0.00043 0.00036 0.00222 0.00258 2.10770 A9 2.07108 -0.00014 -0.00098 0.00047 -0.00052 2.07056 A10 1.95381 0.00032 0.00244 -0.00204 0.00031 1.95412 A11 1.93745 -0.00049 -0.00111 -0.00137 -0.00249 1.93496 A12 1.89219 -0.00011 -0.00114 0.00106 -0.00006 1.89213 A13 1.91397 0.00031 0.00163 0.00184 0.00351 1.91748 A14 1.90989 0.00010 -0.00094 0.00223 0.00130 1.91120 A15 1.85354 -0.00016 -0.00108 -0.00165 -0.00274 1.85080 A16 1.95384 0.00032 0.00244 -0.00205 0.00030 1.95413 A17 1.91402 0.00031 0.00161 0.00183 0.00348 1.91750 A18 1.90979 0.00010 -0.00092 0.00227 0.00137 1.91116 A19 1.93756 -0.00049 -0.00115 -0.00143 -0.00258 1.93498 A20 1.89202 -0.00010 -0.00109 0.00115 0.00008 1.89210 A21 1.85362 -0.00016 -0.00110 -0.00169 -0.00281 1.85081 A22 2.10429 -0.00027 0.00098 -0.00247 -0.00156 2.10273 A23 2.10512 0.00043 0.00036 0.00222 0.00258 2.10770 A24 2.07114 -0.00015 -0.00099 0.00044 -0.00055 2.07058 D1 -0.22861 -0.00010 0.00151 -0.00947 -0.00796 -0.23657 D2 2.93249 -0.00008 0.00034 -0.00748 -0.00714 2.92536 D3 2.93245 -0.00008 0.00036 -0.00747 -0.00712 2.92533 D4 -0.18963 -0.00007 -0.00081 -0.00548 -0.00629 -0.19593 D5 -0.03958 0.00007 0.00205 0.00274 0.00480 -0.03478 D6 -3.10218 -0.00004 -0.00249 -0.00005 -0.00257 -3.10475 D7 3.08217 0.00005 0.00320 0.00068 0.00389 3.08607 D8 0.01957 -0.00006 -0.00134 -0.00212 -0.00347 0.01610 D9 -0.03933 0.00007 0.00197 0.00262 0.00460 -0.03473 D10 -3.10229 -0.00003 -0.00245 0.00005 -0.00242 -3.10471 D11 3.08238 0.00005 0.00314 0.00056 0.00371 3.08609 D12 0.01942 -0.00006 -0.00128 -0.00201 -0.00330 0.01612 D13 0.51870 -0.00006 -0.00830 0.00965 0.00134 0.52003 D14 2.66388 0.00022 -0.00527 0.00958 0.00428 2.66817 D15 -1.58975 -0.00031 -0.00790 0.00744 -0.00045 -1.59020 D16 -2.70002 0.00007 -0.00389 0.01225 0.00834 -2.69167 D17 -0.55483 0.00034 -0.00086 0.01218 0.01129 -0.54354 D18 1.47472 -0.00019 -0.00349 0.01004 0.00656 1.48128 D19 -0.72350 -0.00028 0.01078 -0.01601 -0.00521 -0.72871 D20 -2.88212 -0.00010 0.00944 -0.01406 -0.00462 -2.88675 D21 1.37439 -0.00013 0.01036 -0.01436 -0.00400 1.37039 D22 -2.88193 -0.00010 0.00939 -0.01416 -0.00477 -2.88670 D23 1.24263 0.00008 0.00804 -0.01221 -0.00418 1.23845 D24 -0.78404 0.00004 0.00897 -0.01251 -0.00356 -0.78760 D25 1.37465 -0.00014 0.01029 -0.01449 -0.00421 1.37044 D26 -0.78398 0.00004 0.00894 -0.01255 -0.00361 -0.78759 D27 -2.81065 0.00000 0.00987 -0.01285 -0.00299 -2.81365 D28 0.51895 -0.00006 -0.00837 0.00952 0.00114 0.52009 D29 -2.70012 0.00007 -0.00384 0.01235 0.00849 -2.69163 D30 2.66429 0.00021 -0.00538 0.00938 0.00398 2.66827 D31 -0.55478 0.00034 -0.00085 0.01220 0.01133 -0.54345 D32 -1.58928 -0.00032 -0.00803 0.00721 -0.00081 -1.59009 D33 1.47484 -0.00019 -0.00350 0.01004 0.00654 1.48138 Item Value Threshold Converged? Maximum Force 0.001500 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.012803 0.001800 NO RMS Displacement 0.004330 0.001200 NO Predicted change in Energy=-2.751946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024867 -0.065225 -0.005688 2 6 0 0.016253 0.067840 1.455135 3 6 0 1.164927 0.067903 2.151306 4 6 0 2.490034 -0.114532 1.445146 5 6 0 2.455226 0.430912 0.004642 6 6 0 1.164278 0.081070 -0.701713 7 1 0 -0.915002 -0.265973 -0.515152 8 1 0 -0.941605 0.147173 1.964467 9 1 0 1.157409 0.132214 3.237214 10 1 0 3.300514 0.365555 2.005712 11 1 0 2.729116 -1.191537 1.425576 12 1 0 3.320380 0.058104 -0.555815 13 1 0 2.555018 1.529611 0.024282 14 1 0 1.165162 0.016297 -1.787617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466897 0.000000 3 C 2.443376 1.343171 0.000000 4 C 2.860839 2.480514 1.512565 0.000000 5 C 2.480504 2.860829 2.530773 1.540706 0.000000 6 C 1.343171 2.443385 2.853050 2.530789 1.512572 7 H 1.087753 2.204699 3.398173 3.931917 3.480556 8 H 2.204698 1.087752 2.116287 3.480564 3.931905 9 H 3.440647 2.117118 1.087837 2.246838 3.496151 10 H 3.867966 3.343373 2.161140 1.096173 2.173262 11 H 3.260377 2.991075 2.135312 1.103396 2.174031 12 H 3.343390 3.867980 3.460430 2.173275 1.096170 13 H 2.990998 3.260283 2.931412 2.174002 1.103397 14 H 2.117118 3.440653 3.939261 3.496164 2.246856 6 7 8 9 10 6 C 0.000000 7 H 2.116282 0.000000 8 H 3.398180 2.513942 0.000000 9 H 3.939265 4.305078 2.454785 0.000000 10 H 3.460432 4.952187 4.247936 2.482729 0.000000 11 H 2.931485 4.231157 3.944203 2.739455 1.757154 12 H 2.161155 4.247958 4.952198 4.367036 2.579988 13 H 2.135299 3.944129 4.231055 3.772130 2.415959 14 H 1.087835 2.454776 4.305082 5.026174 4.367042 11 12 13 14 11 H 0.000000 12 H 2.416010 0.000000 13 H 3.065711 1.757164 0.000000 14 H 3.772191 2.482751 2.739489 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 1.260908 -0.725928 -0.102845 2 6 0 1.260594 0.726474 0.102856 3 6 0 0.114060 1.425098 0.064224 4 6 0 -1.196496 0.732674 -0.237180 5 6 0 -1.196169 -0.733188 0.237186 6 6 0 0.114680 -1.425058 -0.064249 7 1 0 2.211821 -1.227526 -0.268288 8 1 0 2.211288 1.228482 0.268303 9 1 0 0.117148 2.506457 0.182714 10 1 0 -2.036131 1.271093 0.217477 11 1 0 -1.366329 0.767195 -1.326881 12 1 0 -2.035599 -1.271980 -0.217401 13 1 0 -1.365904 -0.767737 1.326902 14 1 0 0.118243 -2.506410 -0.182775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0539051 5.0378573 2.6712072 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5187682281 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178500. SCF Done: E(RB3LYP) = -233.418934139 A.U. after 8 cycles Convg = 0.5359D-08 -V/T = 2.0102 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 -0.000041394 -0.000028846 -0.000148807 2 6 -0.000042859 0.000022257 0.000144659 3 6 0.000291890 -0.000009382 -0.000011544 4 6 -0.000452963 0.000171350 -0.000330241 5 6 -0.000431151 -0.000226254 0.000329055 6 6 0.000289702 0.000047103 0.000018790 7 1 -0.000016923 -0.000033103 0.000035096 8 1 -0.000021257 0.000030456 -0.000033954 9 1 0.000047410 0.000023869 0.000052844 10 1 0.000093367 -0.000087511 0.000132530 11 1 0.000080040 -0.000085874 0.000101463 12 1 0.000082326 0.000098171 -0.000132844 13 1 0.000070809 0.000094875 -0.000103347 14 1 0.000051002 -0.000017111 -0.000053700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452963 RMS 0.000157520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000250563 RMS 0.000071468 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 4 5 6 DE= -3.25D-05 DEPred=-2.75D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 1.6186D+00 1.0250D-01 Trust test= 1.18D+00 RLast= 3.42D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.01468 0.01529 0.01776 0.02090 Eigenvalues --- 0.02133 0.02408 0.03976 0.04499 0.05643 Eigenvalues --- 0.06022 0.09388 0.09434 0.09809 0.12085 Eigenvalues --- 0.15648 0.15957 0.15978 0.15998 0.20545 Eigenvalues --- 0.21160 0.21999 0.28535 0.30962 0.31217 Eigenvalues --- 0.31523 0.32154 0.32754 0.33331 0.33653 Eigenvalues --- 0.33710 0.33808 0.35190 0.37803 0.53609 Eigenvalues --- 0.55922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.59521426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21989 -0.21989 Iteration 1 RMS(Cart)= 0.00322846 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77203 0.00017 -0.00006 0.00053 0.00047 2.77250 R2 2.53823 0.00008 0.00018 0.00012 0.00030 2.53853 R3 2.05556 0.00000 0.00010 -0.00006 0.00003 2.05559 R4 2.53822 0.00008 0.00018 0.00012 0.00030 2.53853 R5 2.05555 0.00000 0.00010 -0.00006 0.00004 2.05559 R6 2.85833 -0.00025 -0.00088 0.00002 -0.00086 2.85747 R7 2.05571 0.00005 0.00021 -0.00006 0.00015 2.05586 R8 2.91151 -0.00011 -0.00047 -0.00071 -0.00118 2.91033 R9 2.07147 0.00010 0.00022 0.00017 0.00038 2.07185 R10 2.08512 0.00010 0.00104 -0.00051 0.00053 2.08564 R11 2.85835 -0.00025 -0.00089 0.00002 -0.00087 2.85748 R12 2.07146 0.00010 0.00022 0.00017 0.00039 2.07185 R13 2.08512 0.00010 0.00104 -0.00051 0.00053 2.08564 R14 2.05571 0.00005 0.00021 -0.00006 0.00015 2.05586 A1 2.10732 -0.00004 -0.00010 -0.00021 -0.00032 2.10700 A2 2.06928 -0.00002 -0.00034 0.00008 -0.00026 2.06901 A3 2.10641 0.00006 0.00045 0.00014 0.00058 2.10699 A4 2.10731 -0.00004 -0.00010 -0.00021 -0.00031 2.10700 A5 2.06928 -0.00002 -0.00034 0.00008 -0.00026 2.06902 A6 2.10642 0.00006 0.00043 0.00013 0.00057 2.10699 A7 2.10276 -0.00005 -0.00035 -0.00064 -0.00100 2.10176 A8 2.10770 0.00007 0.00057 0.00014 0.00070 2.10840 A9 2.07056 -0.00002 -0.00011 0.00047 0.00035 2.07091 A10 1.95412 0.00007 0.00007 -0.00072 -0.00066 1.95346 A11 1.93496 -0.00009 -0.00055 0.00056 0.00001 1.93497 A12 1.89213 -0.00001 -0.00001 0.00021 0.00020 1.89233 A13 1.91748 0.00006 0.00077 0.00048 0.00125 1.91873 A14 1.91120 0.00004 0.00029 -0.00002 0.00026 1.91146 A15 1.85080 -0.00007 -0.00060 -0.00049 -0.00110 1.84970 A16 1.95413 0.00007 0.00007 -0.00073 -0.00067 1.95346 A17 1.91750 0.00006 0.00077 0.00047 0.00124 1.91874 A18 1.91116 0.00004 0.00030 -0.00001 0.00029 1.91145 A19 1.93498 -0.00009 -0.00057 0.00056 -0.00001 1.93497 A20 1.89210 -0.00001 0.00002 0.00021 0.00023 1.89233 A21 1.85081 -0.00007 -0.00062 -0.00049 -0.00111 1.84970 A22 2.10273 -0.00005 -0.00034 -0.00063 -0.00098 2.10176 A23 2.10770 0.00007 0.00057 0.00014 0.00070 2.10841 A24 2.07058 -0.00003 -0.00012 0.00046 0.00033 2.07092 D1 -0.23657 -0.00002 -0.00175 -0.00142 -0.00316 -0.23974 D2 2.92536 -0.00002 -0.00157 -0.00174 -0.00331 2.92205 D3 2.92533 -0.00002 -0.00156 -0.00174 -0.00330 2.92203 D4 -0.19593 -0.00002 -0.00138 -0.00206 -0.00345 -0.19937 D5 -0.03478 0.00001 0.00105 -0.00023 0.00082 -0.03396 D6 -3.10475 0.00001 -0.00056 0.00040 -0.00017 -3.10492 D7 3.08607 0.00001 0.00086 0.00009 0.00095 3.08702 D8 0.01610 0.00000 -0.00076 0.00072 -0.00004 0.01606 D9 -0.03473 0.00001 0.00101 -0.00023 0.00078 -0.03395 D10 -3.10471 0.00001 -0.00053 0.00036 -0.00017 -3.10488 D11 3.08609 0.00001 0.00082 0.00011 0.00092 3.08702 D12 0.01612 0.00000 -0.00073 0.00070 -0.00003 0.01608 D13 0.52003 0.00001 0.00029 0.00328 0.00357 0.52360 D14 2.66817 0.00007 0.00094 0.00378 0.00472 2.67289 D15 -1.59020 -0.00007 -0.00010 0.00362 0.00352 -1.58668 D16 -2.69167 0.00002 0.00183 0.00269 0.00452 -2.68715 D17 -0.54354 0.00008 0.00248 0.00319 0.00568 -0.53786 D18 1.48128 -0.00006 0.00144 0.00303 0.00447 1.48575 D19 -0.72871 -0.00009 -0.00115 -0.00473 -0.00587 -0.73459 D20 -2.88675 -0.00006 -0.00102 -0.00528 -0.00630 -2.89304 D21 1.37039 -0.00003 -0.00088 -0.00495 -0.00583 1.36456 D22 -2.88670 -0.00006 -0.00105 -0.00528 -0.00633 -2.89303 D23 1.23845 -0.00003 -0.00092 -0.00583 -0.00675 1.23170 D24 -0.78760 0.00000 -0.00078 -0.00550 -0.00628 -0.79389 D25 1.37044 -0.00003 -0.00092 -0.00495 -0.00587 1.36457 D26 -0.78759 0.00000 -0.00079 -0.00550 -0.00630 -0.79389 D27 -2.81365 0.00003 -0.00066 -0.00517 -0.00583 -2.81947 D28 0.52009 0.00001 0.00025 0.00328 0.00353 0.52362 D29 -2.69163 0.00002 0.00187 0.00265 0.00452 -2.68711 D30 2.66827 0.00007 0.00087 0.00378 0.00465 2.67292 D31 -0.54345 0.00008 0.00249 0.00315 0.00564 -0.53781 D32 -1.59009 -0.00007 -0.00018 0.00362 0.00344 -1.58665 D33 1.48138 -0.00007 0.00144 0.00299 0.00443 1.48581 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011490 0.001800 NO RMS Displacement 0.003230 0.001200 NO Predicted change in Energy=-2.085409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025528 -0.066612 -0.005680 2 6 0 0.016732 0.069285 1.455129 3 6 0 1.165570 0.068844 2.151337 4 6 0 2.489313 -0.116074 1.444241 5 6 0 2.454316 0.432369 0.005547 6 6 0 1.165037 0.080242 -0.701732 7 1 0 -0.914162 -0.269970 -0.514478 8 1 0 -0.941281 0.151209 1.963799 9 1 0 1.158970 0.135363 3.237197 10 1 0 3.301881 0.359576 2.005960 11 1 0 2.725454 -1.193969 1.422335 12 1 0 3.320960 0.064184 -0.556062 13 1 0 2.551134 1.531570 0.027492 14 1 0 1.167122 0.013398 -1.787590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467143 0.000000 3 C 2.443515 1.343330 0.000000 4 C 2.859188 2.479543 1.512109 0.000000 5 C 2.479540 2.859184 2.529314 1.540082 0.000000 6 C 1.343330 2.443516 2.853092 2.529318 1.512111 7 H 1.087772 2.204769 3.398036 3.929874 3.479993 8 H 2.204771 1.087771 2.116784 3.479994 3.929870 9 H 3.441182 2.117744 1.087916 2.246714 3.494237 10 H 3.868180 3.343634 2.160898 1.096375 2.173779 11 H 3.255728 2.988990 2.135270 1.103675 2.173885 12 H 3.343636 3.868183 3.460597 2.173785 1.096374 13 H 2.988975 3.255705 2.927468 2.173875 1.103675 14 H 2.117744 3.441184 3.939317 3.494236 2.246719 6 7 8 9 10 6 C 0.000000 7 H 2.116785 0.000000 8 H 3.398039 2.513958 0.000000 9 H 3.939319 4.305489 2.456185 0.000000 10 H 3.460596 4.952166 4.248484 2.481589 0.000000 11 H 2.927487 4.225142 3.943049 2.741299 1.756812 12 H 2.160899 4.248488 4.952169 4.366701 2.579065 13 H 2.135272 3.943039 4.225121 3.766924 2.418993 14 H 1.087915 2.456187 4.305494 5.026273 4.366698 11 12 13 14 11 H 0.000000 12 H 2.419015 0.000000 13 H 3.066682 1.756812 0.000000 14 H 3.766929 2.481584 2.741324 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 1.260321 -0.726121 -0.103846 2 6 0 1.260248 0.726246 0.103852 3 6 0 0.113699 1.425100 0.064299 4 6 0 -1.195450 0.731904 -0.239149 5 6 0 -1.195374 -0.732023 0.239151 6 6 0 0.113843 -1.425091 -0.064305 7 1 0 2.211139 -1.227179 -0.271575 8 1 0 2.211014 1.227403 0.271576 9 1 0 0.115910 2.506375 0.184307 10 1 0 -2.036799 1.272100 0.210694 11 1 0 -1.362279 0.763529 -1.329684 12 1 0 -2.036673 -1.272310 -0.210674 13 1 0 -1.362185 -0.763649 1.329689 14 1 0 0.116159 -2.506361 -0.184348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0541382 5.0409725 2.6733214 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5514051481 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=17178500. SCF Done: E(RB3LYP) = -233.418936275 A.U. after 7 cycles Convg = 0.9480D-08 -V/T = 2.0102 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 0.000011677 -0.000007637 -0.000093593 2 6 0.000011178 0.000009170 0.000093446 3 6 -0.000024422 0.000041647 -0.000005122 4 6 -0.000002009 -0.000045170 -0.000076501 5 6 -0.000008023 0.000044624 0.000076046 6 6 -0.000018536 -0.000045125 0.000006441 7 1 0.000007475 -0.000002231 0.000007252 8 1 0.000006995 0.000003012 -0.000007363 9 1 -0.000004147 0.000001027 -0.000013887 10 1 -0.000003149 -0.000020512 -0.000010150 11 1 0.000014554 0.000026399 0.000033143 12 1 -0.000005432 0.000019669 0.000010531 13 1 0.000017752 -0.000024306 -0.000033909 14 1 -0.000003911 -0.000000566 0.000013667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093593 RMS 0.000032430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058203 RMS 0.000014222 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.14D-06 DEPred=-2.09D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.6186D+00 7.5960D-02 Trust test= 1.02D+00 RLast= 2.53D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.01468 0.01538 0.01776 0.02085 Eigenvalues --- 0.02134 0.02408 0.03977 0.04495 0.05598 Eigenvalues --- 0.05641 0.09433 0.09448 0.09563 0.12082 Eigenvalues --- 0.15666 0.15958 0.15981 0.15998 0.20524 Eigenvalues --- 0.21310 0.21999 0.28377 0.30962 0.31217 Eigenvalues --- 0.31607 0.32013 0.32752 0.33409 0.33653 Eigenvalues --- 0.33710 0.33805 0.35977 0.37745 0.53603 Eigenvalues --- 0.56375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.43438343D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18694 -0.22616 0.03922 Iteration 1 RMS(Cart)= 0.00038655 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77250 0.00006 0.00010 0.00009 0.00019 2.77269 R2 2.53853 -0.00003 0.00002 -0.00006 -0.00004 2.53849 R3 2.05559 -0.00001 -0.00001 -0.00002 -0.00003 2.05556 R4 2.53853 -0.00003 0.00002 -0.00006 -0.00004 2.53849 R5 2.05559 -0.00001 -0.00001 -0.00002 -0.00003 2.05556 R6 2.85747 0.00002 0.00000 0.00002 0.00002 2.85749 R7 2.05586 -0.00001 -0.00001 -0.00003 -0.00004 2.05583 R8 2.91033 -0.00004 -0.00014 -0.00008 -0.00021 2.91012 R9 2.07185 -0.00002 0.00003 -0.00007 -0.00004 2.07181 R10 2.08564 -0.00002 -0.00009 0.00005 -0.00004 2.08561 R11 2.85748 0.00001 0.00000 0.00002 0.00002 2.85749 R12 2.07185 -0.00002 0.00003 -0.00007 -0.00004 2.07181 R13 2.08564 -0.00002 -0.00009 0.00005 -0.00004 2.08561 R14 2.05586 -0.00001 -0.00001 -0.00003 -0.00004 2.05583 A1 2.10700 -0.00001 -0.00004 -0.00004 -0.00008 2.10692 A2 2.06901 0.00000 0.00001 -0.00001 0.00000 2.06902 A3 2.10699 0.00001 0.00003 0.00004 0.00007 2.10706 A4 2.10700 -0.00001 -0.00004 -0.00004 -0.00008 2.10692 A5 2.06902 0.00000 0.00001 -0.00001 0.00000 2.06902 A6 2.10699 0.00001 0.00003 0.00004 0.00007 2.10706 A7 2.10176 0.00001 -0.00012 0.00003 -0.00009 2.10167 A8 2.10840 -0.00001 0.00003 -0.00003 0.00000 2.10840 A9 2.07091 0.00000 0.00009 -0.00002 0.00007 2.07098 A10 1.95346 0.00000 -0.00014 -0.00004 -0.00018 1.95329 A11 1.93497 0.00000 0.00010 -0.00008 0.00002 1.93499 A12 1.89233 0.00000 0.00004 0.00007 0.00011 1.89244 A13 1.91873 0.00000 0.00010 -0.00008 0.00002 1.91875 A14 1.91146 0.00002 0.00000 0.00028 0.00027 1.91174 A15 1.84970 -0.00002 -0.00010 -0.00014 -0.00024 1.84946 A16 1.95346 0.00000 -0.00014 -0.00004 -0.00018 1.95329 A17 1.91874 0.00000 0.00010 -0.00009 0.00001 1.91875 A18 1.91145 0.00002 0.00000 0.00028 0.00028 1.91173 A19 1.93497 0.00000 0.00010 -0.00008 0.00002 1.93499 A20 1.89233 0.00000 0.00004 0.00007 0.00011 1.89244 A21 1.84970 -0.00002 -0.00010 -0.00014 -0.00024 1.84946 A22 2.10176 0.00001 -0.00012 0.00004 -0.00009 2.10167 A23 2.10841 -0.00001 0.00003 -0.00003 0.00000 2.10841 A24 2.07092 0.00000 0.00008 -0.00002 0.00007 2.07098 D1 -0.23974 0.00000 -0.00028 0.00004 -0.00024 -0.23997 D2 2.92205 0.00000 -0.00034 0.00012 -0.00022 2.92183 D3 2.92203 0.00000 -0.00034 0.00013 -0.00021 2.92182 D4 -0.19937 0.00000 -0.00040 0.00021 -0.00019 -0.19956 D5 -0.03396 0.00000 -0.00003 -0.00006 -0.00010 -0.03406 D6 -3.10492 0.00000 0.00007 0.00015 0.00022 -3.10470 D7 3.08702 0.00000 0.00002 -0.00015 -0.00013 3.08689 D8 0.01606 0.00000 0.00013 0.00006 0.00019 0.01625 D9 -0.03395 0.00000 -0.00003 -0.00007 -0.00010 -0.03405 D10 -3.10488 0.00000 0.00006 0.00013 0.00019 -3.10469 D11 3.08702 0.00000 0.00003 -0.00015 -0.00013 3.08689 D12 0.01608 0.00000 0.00012 0.00005 0.00017 0.01625 D13 0.52360 0.00002 0.00061 0.00013 0.00074 0.52434 D14 2.67289 0.00001 0.00071 -0.00007 0.00065 2.67354 D15 -1.58668 -0.00001 0.00068 -0.00024 0.00043 -1.58624 D16 -2.68715 0.00001 0.00052 -0.00007 0.00045 -2.68671 D17 -0.53786 0.00000 0.00062 -0.00027 0.00035 -0.53751 D18 1.48575 -0.00002 0.00058 -0.00044 0.00014 1.48589 D19 -0.73459 -0.00002 -0.00089 -0.00012 -0.00101 -0.73560 D20 -2.89304 -0.00001 -0.00100 0.00008 -0.00092 -2.89396 D21 1.36456 0.00000 -0.00093 0.00013 -0.00080 1.36376 D22 -2.89303 -0.00001 -0.00100 0.00007 -0.00092 -2.89396 D23 1.23170 -0.00001 -0.00110 0.00027 -0.00083 1.23087 D24 -0.79389 0.00000 -0.00104 0.00033 -0.00071 -0.79460 D25 1.36457 0.00000 -0.00093 0.00013 -0.00080 1.36377 D26 -0.79389 0.00000 -0.00104 0.00033 -0.00071 -0.79460 D27 -2.81947 0.00001 -0.00097 0.00038 -0.00059 -2.82006 D28 0.52362 0.00002 0.00062 0.00012 0.00073 0.52435 D29 -2.68711 0.00001 0.00051 -0.00009 0.00042 -2.68669 D30 2.67292 0.00001 0.00071 -0.00008 0.00063 2.67355 D31 -0.53781 0.00000 0.00061 -0.00029 0.00032 -0.53749 D32 -1.58665 -0.00001 0.00067 -0.00026 0.00042 -1.58623 D33 1.48581 -0.00002 0.00057 -0.00046 0.00011 1.48592 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-5.996103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4671 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5121 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5401 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1037 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5121 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7223 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5458 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7217 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7222 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.546 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7216 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4221 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8027 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6545 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9251 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.8656 -DE/DX = 0.0 ! ! A12 A(3,4,11) 108.4225 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.9353 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.5187 -DE/DX = 0.0 ! ! A15 A(10,4,11) 105.9799 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9253 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.9358 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5179 -DE/DX = 0.0 ! ! A19 A(6,5,12) 110.8656 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4226 -DE/DX = 0.0 ! ! A21 A(12,5,13) 105.98 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4218 -DE/DX = 0.0 ! ! A23 A(1,6,14) 120.8027 -DE/DX = 0.0 ! ! A24 A(5,6,14) 118.6549 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -13.7358 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.4209 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 167.42 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -11.4233 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.946 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -177.8987 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 176.873 -DE/DX = 0.0 ! ! D8 D(7,1,6,14) 0.9202 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9451 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -177.8965 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.873 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.9215 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 30.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 153.1454 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -90.9099 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -153.9625 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -30.8173 -DE/DX = 0.0 ! ! D18 D(9,3,4,11) 85.1275 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -42.0887 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -165.759 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) 78.1835 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -165.7585 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 70.5711 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) -45.4863 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 78.1839 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -45.4864 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) -161.5439 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 30.001 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) -153.9603 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) 153.1471 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) -30.8143 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) -90.9081 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) 85.1305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025528 -0.066612 -0.005680 2 6 0 0.016732 0.069285 1.455129 3 6 0 1.165570 0.068844 2.151337 4 6 0 2.489313 -0.116074 1.444241 5 6 0 2.454316 0.432369 0.005547 6 6 0 1.165037 0.080242 -0.701732 7 1 0 -0.914162 -0.269970 -0.514478 8 1 0 -0.941281 0.151209 1.963799 9 1 0 1.158970 0.135363 3.237197 10 1 0 3.301881 0.359576 2.005960 11 1 0 2.725454 -1.193969 1.422335 12 1 0 3.320960 0.064184 -0.556062 13 1 0 2.551134 1.531570 0.027492 14 1 0 1.167122 0.013398 -1.787590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467143 0.000000 3 C 2.443515 1.343330 0.000000 4 C 2.859188 2.479543 1.512109 0.000000 5 C 2.479540 2.859184 2.529314 1.540082 0.000000 6 C 1.343330 2.443516 2.853092 2.529318 1.512111 7 H 1.087772 2.204769 3.398036 3.929874 3.479993 8 H 2.204771 1.087771 2.116784 3.479994 3.929870 9 H 3.441182 2.117744 1.087916 2.246714 3.494237 10 H 3.868180 3.343634 2.160898 1.096375 2.173779 11 H 3.255728 2.988990 2.135270 1.103675 2.173885 12 H 3.343636 3.868183 3.460597 2.173785 1.096374 13 H 2.988975 3.255705 2.927468 2.173875 1.103675 14 H 2.117744 3.441184 3.939317 3.494236 2.246719 6 7 8 9 10 6 C 0.000000 7 H 2.116785 0.000000 8 H 3.398039 2.513958 0.000000 9 H 3.939319 4.305489 2.456185 0.000000 10 H 3.460596 4.952166 4.248484 2.481589 0.000000 11 H 2.927487 4.225142 3.943049 2.741299 1.756812 12 H 2.160899 4.248488 4.952169 4.366701 2.579065 13 H 2.135272 3.943039 4.225121 3.766924 2.418993 14 H 1.087915 2.456187 4.305494 5.026273 4.366698 11 12 13 14 11 H 0.000000 12 H 2.419015 0.000000 13 H 3.066682 1.756812 0.000000 14 H 3.766929 2.481584 2.741324 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 1.260321 -0.726121 -0.103846 2 6 0 1.260248 0.726246 0.103852 3 6 0 0.113699 1.425100 0.064299 4 6 0 -1.195450 0.731904 -0.239149 5 6 0 -1.195374 -0.732023 0.239151 6 6 0 0.113843 -1.425091 -0.064305 7 1 0 2.211139 -1.227179 -0.271575 8 1 0 2.211014 1.227403 0.271576 9 1 0 0.115910 2.506375 0.184307 10 1 0 -2.036799 1.272100 0.210694 11 1 0 -1.362279 0.763529 -1.329684 12 1 0 -2.036673 -1.272310 -0.210674 13 1 0 -1.362185 -0.763649 1.329689 14 1 0 0.116159 -2.506361 -0.184348 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0541382 5.0409725 2.6733214 ********************************************************************** 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 -- -10.18495 -10.18475 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48278 -0.43748 -0.41431 Alpha occ. eigenvalues -- -0.40955 -0.38578 -0.36470 -0.32815 -0.31321 Alpha occ. eigenvalues -- -0.29947 -0.20550 Alpha virt. eigenvalues -- -0.01712 0.08745 0.09759 0.13978 0.14116 Alpha virt. eigenvalues -- 0.15342 0.16860 0.17383 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23448 0.25644 0.26984 0.34212 0.40907 Alpha virt. eigenvalues -- 0.48258 0.48784 0.53086 0.55204 0.58244 Alpha virt. eigenvalues -- 0.58621 0.60163 0.60876 0.63736 0.64301 Alpha virt. eigenvalues -- 0.64842 0.66193 0.72433 0.73464 0.76571 Alpha virt. eigenvalues -- 0.83401 0.85033 0.85173 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94327 0.95271 0.96504 Alpha virt. eigenvalues -- 1.06368 1.06652 1.08584 1.16680 1.25053 Alpha virt. eigenvalues -- 1.34573 1.38564 1.41069 1.50866 1.51736 Alpha virt. eigenvalues -- 1.57952 1.59791 1.70410 1.72742 1.85283 Alpha virt. eigenvalues -- 1.86117 1.90165 1.93392 1.94343 2.00718 Alpha virt. eigenvalues -- 2.03646 2.05512 2.18119 2.18774 2.22653 Alpha virt. eigenvalues -- 2.23830 2.32802 2.38308 2.38944 2.52019 Alpha virt. eigenvalues -- 2.53036 2.56008 2.60925 2.67916 2.69180 Alpha virt. eigenvalues -- 2.74435 2.94612 3.17520 4.09911 4.16102 Alpha virt. eigenvalues -- 4.17196 4.37311 4.38669 4.60259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826528 0.435998 -0.032208 -0.027381 -0.035398 0.665110 2 C 0.435998 4.826528 0.665110 -0.035398 -0.027380 -0.032209 3 C -0.032208 0.665110 4.934073 0.371981 -0.028000 -0.039823 4 C -0.027381 -0.035398 0.371981 5.031151 0.372821 -0.028000 5 C -0.035398 -0.027380 -0.028000 0.372821 5.031150 0.371981 6 C 0.665110 -0.032209 -0.039823 -0.028000 0.371981 4.934072 7 H 0.361584 -0.047883 0.005831 -0.000093 0.006482 -0.050021 8 H -0.047883 0.361584 -0.050021 0.006482 -0.000093 0.005831 9 H 0.005070 -0.035827 0.361427 -0.051556 0.003779 0.000277 10 H 0.000777 0.003134 -0.029612 0.364918 -0.032884 0.003790 11 H 0.003799 -0.007360 -0.041279 0.359892 -0.036875 0.001466 12 H 0.003134 0.000777 0.003790 -0.032884 0.364917 -0.029612 13 H -0.007360 0.003799 0.001466 -0.036877 0.359894 -0.041279 14 H -0.035827 0.005070 0.000277 0.003779 -0.051556 0.361427 7 8 9 10 11 12 1 C 0.361584 -0.047883 0.005070 0.000777 0.003799 0.003134 2 C -0.047883 0.361584 -0.035827 0.003134 -0.007360 0.000777 3 C 0.005831 -0.050021 0.361427 -0.029612 -0.041279 0.003790 4 C -0.000093 0.006482 -0.051556 0.364918 0.359892 -0.032884 5 C 0.006482 -0.000093 0.003779 -0.032884 -0.036875 0.364917 6 C -0.050021 0.005831 0.000277 0.003790 0.001466 -0.029612 7 H 0.615001 -0.005111 -0.000167 0.000009 0.000007 -0.000148 8 H -0.005111 0.615001 -0.008029 -0.000148 -0.000178 0.000009 9 H -0.000167 -0.008029 0.600751 -0.004153 0.002534 -0.000140 10 H 0.000009 -0.000148 -0.004153 0.599546 -0.037742 -0.000066 11 H 0.000007 -0.000178 0.002534 -0.037742 0.606491 -0.006999 12 H -0.000148 0.000009 -0.000140 -0.000066 -0.006999 0.599546 13 H -0.000178 0.000007 0.000033 -0.006999 0.006693 -0.037742 14 H -0.008029 -0.000167 0.000013 -0.000140 0.000034 -0.004153 13 14 1 C -0.007360 -0.035827 2 C 0.003799 0.005070 3 C 0.001466 0.000277 4 C -0.036877 0.003779 5 C 0.359894 -0.051556 6 C -0.041279 0.361427 7 H -0.000178 -0.008029 8 H 0.000007 -0.000167 9 H 0.000033 0.000013 10 H -0.006999 -0.000140 11 H 0.006693 0.000034 12 H -0.037742 -0.004153 13 H 0.606491 0.002534 14 H 0.002534 0.600750 Mulliken atomic charges: 1 1 C -0.115944 2 C -0.115944 3 C -0.123011 4 C -0.298837 5 C -0.298838 6 C -0.123011 7 H 0.122716 8 H 0.122716 9 H 0.125989 10 H 0.139571 11 H 0.149517 12 H 0.139570 13 H 0.149517 14 H 0.125989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006772 2 C 0.006772 3 C 0.002978 4 C -0.009749 5 C -0.009750 6 C 0.002977 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 508.3122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3782 Y= 0.0000 Z= 0.0000 Tot= 0.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2385 YY= -34.5686 ZZ= -38.5583 XY= 0.0000 XZ= 0.0000 YZ= 0.3990 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2198 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= 0.3990 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8072 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2143 XXY= 0.0002 XXZ= -0.0001 XZZ= -2.6643 YZZ= -0.0001 YYZ= -0.0001 XYZ= 0.6615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9560 YYYY= -295.5366 ZZZZ= -60.7829 XXXY= 0.0002 XXXZ= -0.0005 YYYX= -0.0003 YYYZ= 4.1221 ZZZX= 0.0001 ZZZY= -1.8249 XXYY= -102.1241 XXZZ= -65.2228 YYZZ= -67.0495 XXYZ= 2.9972 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 2.185514051481D+02 E-N=-9.768919277470D+02 KE= 2.310699506813D+02 B after Tr= 2.399429 0.153744 1.369713 Rot= 0.023260 -0.021916 0.684063 0.728722 Ang= 177.33 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,4,B10,3,A9,2,D8,0 H,5,B11,4,A10,3,D9,0 H,5,B12,4,A11,3,D10,0 H,6,B13,1,A12,2,D11,0 Variables: B1=1.46714262 B2=1.34332986 B3=1.51210947 B4=1.5400821 B5=1.34332971 B6=1.0877716 B7=1.08777139 B8=1.08791566 B9=1.09637461 B10=1.10367548 B11=1.09637422 B12=1.10367541 B13=1.08791519 A1=120.72215337 A2=120.4220775 A3=111.92509339 A4=120.72225867 A5=120.72168962 A6=118.54597964 A7=120.80265457 A8=110.8656357 A9=108.42249377 A10=109.93580829 A11=109.51792077 A12=120.80270986 D1=-1.94506211 D2=30.00008957 D3=-13.73580469 D4=176.87299023 D5=167.4208927 D6=-177.89653023 D7=153.14536792 D8=-90.90992576 D9=-165.75900009 D10=78.1835427 D11=-177.89873616 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\20-Mar-2011\ 0\\# opt b3lyp/6-31g(d) geom=connectivity\\[No Title]\\0,1\C,0.0255280 023,-0.0666119016,-0.0056801235\C,0.0167322254,0.0692845827,1.45512864 57\C,1.165570454,0.0688437188,2.151336694\C,2.4893134203,-0.1160744471 ,1.4442406109\C,2.4543162214,0.4323685697,0.005547336\C,1.1650366249,0 .0802424158,-0.7017322891\H,-0.9141620602,-0.269970112,-0.514477811\H, -0.9412808466,0.151208534,1.9637994798\H,1.1589703574,0.1353630322,3.2 37196765\H,3.3018809577,0.359575807,2.0059595084\H,2.7254542038,-1.193 9692602,1.4223349715\H,3.3209602248,0.0641842502,-0.5560618764\H,2.551 1337308,1.5315701967,0.0274919273\H,1.1671219838,0.0133983356,-1.78759 00019\\Version=EM64L-G09RevB.01\State=1-A\HF=-233.4189363\RMSD=9.480e- 09\RMSF=3.243e-05\Dipole=0.1484746,0.0094937,0.0000141\Quadrupole=1.13 91944,-2.0680331,0.9288387,0.2060628,-0.0095525,0.1495018\PG=C01 [X(C6 H8)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 5 minutes 13.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 20:06:16 2011.