Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200484/Gau-2453.inp" -scrdir="/scratch/webmo-13362/200484/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2454. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ 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=-55/1,2,3; 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=15,26=3/3(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=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Aniline ------- 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 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 Variables: B1 1.39981 B2 1.38792 B3 1.39179 B4 1.39179 B5 1.39981 B6 1.09086 B7 1.08929 B8 1.08781 B9 1.08929 B10 1.09086 B11 1.39215 B12 1.01223 B13 1.01223 A1 120.42784 A2 120.80977 A3 118.85539 A4 118.66932 A5 119.24514 A6 119.18651 A7 120.5723 A8 120.00354 A9 119.24514 A10 120.64106 A11 115.00203 A12 115.00203 D1 0.05545 D2 -0.07954 D3 -0.02941 D4 179.67374 D5 -179.9045 D6 -179.88749 D7 -179.92736 D8 -179.67374 D9 177.45225 D10 157.21658 D11 25.35162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 estimate D2E/DX2 ! ! R2 R(1,6) 1.3998 estimate D2E/DX2 ! ! R3 R(1,12) 1.3922 estimate D2E/DX2 ! ! R4 R(2,3) 1.3879 estimate D2E/DX2 ! ! R5 R(2,11) 1.0909 estimate D2E/DX2 ! ! R6 R(3,4) 1.3918 estimate D2E/DX2 ! ! R7 R(3,10) 1.0893 estimate D2E/DX2 ! ! R8 R(4,5) 1.3918 estimate D2E/DX2 ! ! R9 R(4,9) 1.0878 estimate D2E/DX2 ! ! R10 R(5,6) 1.3879 estimate D2E/DX2 ! ! R11 R(5,8) 1.0893 estimate D2E/DX2 ! ! R12 R(6,7) 1.0909 estimate D2E/DX2 ! ! R13 R(12,13) 1.0122 estimate D2E/DX2 ! ! R14 R(12,14) 1.0122 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.6693 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.6411 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.6411 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4278 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.2451 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.3261 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.8098 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.1865 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0035 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8554 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.5723 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.5723 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8098 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0035 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.1865 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4278 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.2451 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.3261 estimate D2E/DX2 ! ! A19 A(1,12,13) 115.002 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.002 estimate D2E/DX2 ! ! A21 A(13,12,14) 111.6865 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0294 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.6737 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 177.4523 estimate D2E/DX2 ! ! D4 D(12,1,2,11) -2.1921 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0294 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.6737 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -177.4523 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 2.1921 estimate D2E/DX2 ! ! D9 D(2,1,12,13) 157.2166 estimate D2E/DX2 ! ! D10 D(2,1,12,14) 25.3516 estimate D2E/DX2 ! ! D11 D(6,1,12,13) -25.3516 estimate D2E/DX2 ! ! D12 D(6,1,12,14) -157.2166 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0555 estimate D2E/DX2 ! ! D14 D(1,2,3,10) 179.9045 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 179.6959 estimate D2E/DX2 ! ! D16 D(11,2,3,10) -0.455 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.0795 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 179.8875 estimate D2E/DX2 ! ! D19 D(10,3,4,5) -179.9274 estimate D2E/DX2 ! ! D20 D(10,3,4,9) 0.0397 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0795 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 179.9274 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -179.8875 estimate D2E/DX2 ! ! D24 D(9,4,5,8) -0.0397 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0555 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.6959 estimate D2E/DX2 ! ! D27 D(8,5,6,1) -179.9045 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.455 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 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 1.399812 3 6 0 1.196758 0.000000 2.102728 4 6 0 2.416829 0.001157 1.433031 5 6 0 2.419089 0.000627 0.041247 6 6 0 1.228200 0.000630 -0.671565 7 1 0 1.239173 -0.004784 -1.762357 8 1 0 3.363292 0.002709 -0.501926 9 1 0 3.352521 0.002992 1.987840 10 1 0 1.173160 0.001585 3.191765 11 1 0 -0.951799 -0.005909 1.932750 12 7 0 -1.196593 -0.053243 -0.709522 13 1 0 -1.149465 0.304456 -1.655265 14 1 0 -2.003876 0.304018 -0.214287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399812 0.000000 3 C 2.419441 1.387919 0.000000 4 C 2.809740 2.417057 1.391786 0.000000 5 C 2.419441 2.774471 2.396622 1.391786 0.000000 6 C 1.399812 2.408128 2.774471 2.417057 1.387919 7 H 2.154409 3.396305 3.865321 3.405498 2.155278 8 H 3.400540 3.863722 3.387935 2.154032 1.089294 9 H 3.897552 3.403701 2.158825 1.087813 2.158825 10 H 3.400540 2.141822 1.089294 2.154032 3.387935 11 H 2.154409 1.090861 2.155278 3.405498 3.865321 12 N 1.392154 2.425688 3.693198 4.201227 3.693198 13 H 2.038104 3.278332 4.440717 4.727369 3.962959 14 H 2.038104 2.590997 3.962959 4.727369 4.440717 6 7 8 9 10 6 C 0.000000 7 H 1.090861 0.000000 8 H 2.141822 2.469945 0.000000 9 H 3.403701 4.304681 2.489789 0.000000 10 H 3.863722 4.954566 4.294186 2.489789 0.000000 11 H 3.396305 4.295832 4.954566 4.304681 2.469945 12 N 2.425688 2.654009 4.564951 5.288985 4.564951 13 H 2.590997 2.410952 4.667571 5.799222 5.383309 14 H 3.278332 3.606833 5.383309 5.799222 4.667571 11 12 13 14 11 H 0.000000 12 N 2.654009 0.000000 13 H 3.606833 1.012225 0.000000 14 H 2.410952 1.012225 1.675242 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004938 0.934991 0.000000 2 6 0 -0.004622 0.221055 1.204064 3 6 0 -0.004622 -1.166852 1.198311 4 6 0 -0.003778 -1.874749 0.000000 5 6 0 -0.004622 -1.166852 -1.198311 6 6 0 -0.004622 0.221055 -1.204064 7 1 0 -0.010284 0.767945 -2.147916 8 1 0 -0.002788 -1.701988 -2.147093 9 1 0 -0.001942 -2.962560 0.000000 10 1 0 -0.002788 -1.701988 2.147093 11 1 0 -0.010284 0.767945 2.147916 12 7 0 -0.058183 2.326126 0.000000 13 1 0 0.299297 2.767939 -0.837621 14 1 0 0.299297 2.767939 0.837621 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6473801 2.6074362 1.7866823 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.8319981588 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.83D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -287.468457053 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.75999 -10.58344 -10.54231 -10.54229 -10.53727 Alpha occ. eigenvalues -- -10.53726 -10.53201 -1.02167 -0.93103 -0.83151 Alpha occ. eigenvalues -- -0.81057 -0.68671 -0.67089 -0.59138 -0.57442 Alpha occ. eigenvalues -- -0.54118 -0.49044 -0.48297 -0.47506 -0.44793 Alpha occ. eigenvalues -- -0.40810 -0.38965 -0.36932 -0.29489 -0.24851 Alpha virt. eigenvalues -- 0.04530 0.06057 0.12831 0.14806 0.17059 Alpha virt. eigenvalues -- 0.21145 0.21597 0.23117 0.24381 0.24515 Alpha virt. eigenvalues -- 0.31250 0.35640 0.37169 0.39678 0.40845 Alpha virt. eigenvalues -- 0.51903 0.58402 0.59547 0.60005 0.62698 Alpha virt. eigenvalues -- 0.65258 0.65936 0.66104 0.66223 0.67768 Alpha virt. eigenvalues -- 0.67815 0.68963 0.72738 0.73791 0.77448 Alpha virt. eigenvalues -- 0.82267 0.85841 0.91016 0.91023 0.92105 Alpha virt. eigenvalues -- 0.92849 0.96441 0.97281 0.99223 1.00733 Alpha virt. eigenvalues -- 1.03571 1.03594 1.07623 1.10233 1.15597 Alpha virt. eigenvalues -- 1.18027 1.23090 1.25305 1.32499 1.37158 Alpha virt. eigenvalues -- 1.43095 1.48981 1.50269 1.54611 1.55544 Alpha virt. eigenvalues -- 1.57643 1.57798 1.80535 1.83614 1.89617 Alpha virt. eigenvalues -- 1.93061 1.93888 1.99449 2.02090 2.04320 Alpha virt. eigenvalues -- 2.11666 2.14127 2.14275 2.19050 2.23587 Alpha virt. eigenvalues -- 2.23602 2.30339 2.32181 2.35541 2.49408 Alpha virt. eigenvalues -- 2.51126 2.52877 2.61415 2.62257 2.70613 Alpha virt. eigenvalues -- 2.75951 2.77335 2.77418 2.86206 2.91077 Alpha virt. eigenvalues -- 3.11341 3.44132 3.87609 4.12517 4.15701 Alpha virt. eigenvalues -- 4.16950 4.36859 4.39972 4.73128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.485644 0.563783 -0.016521 -0.036758 -0.016521 0.563783 2 C 0.563783 4.965260 0.557707 -0.049642 -0.043108 -0.056056 3 C -0.016521 0.557707 4.838720 0.562070 -0.030672 -0.043108 4 C -0.036758 -0.049642 0.562070 4.884375 0.562070 -0.049642 5 C -0.016521 -0.043108 -0.030672 0.562070 4.838720 0.557707 6 C 0.563783 -0.056056 -0.043108 -0.049642 0.557707 4.965260 7 H -0.043417 0.005290 0.000303 0.004283 -0.035290 0.359819 8 H 0.003258 0.000820 0.004221 -0.038879 0.365496 -0.036833 9 H 0.000732 0.004172 -0.039106 0.368996 -0.039106 0.004172 10 H 0.003258 -0.036833 0.365496 -0.038879 0.004221 0.000820 11 H -0.043417 0.359819 -0.035290 0.004283 0.000303 0.005290 12 N 0.303142 -0.073946 0.004590 0.000617 0.004590 -0.073946 13 H -0.024751 0.005250 -0.000152 0.000005 0.000028 -0.007593 14 H -0.024751 -0.007593 0.000028 0.000005 -0.000152 0.005250 7 8 9 10 11 12 1 C -0.043417 0.003258 0.000732 0.003258 -0.043417 0.303142 2 C 0.005290 0.000820 0.004172 -0.036833 0.359819 -0.073946 3 C 0.000303 0.004221 -0.039106 0.365496 -0.035290 0.004590 4 C 0.004283 -0.038879 0.368996 -0.038879 0.004283 0.000617 5 C -0.035290 0.365496 -0.039106 0.004221 0.000303 0.004590 6 C 0.359819 -0.036833 0.004172 0.000820 0.005290 -0.073946 7 H 0.569196 -0.005144 -0.000151 0.000015 -0.000155 -0.007056 8 H -0.005144 0.553889 -0.004613 -0.000170 0.000015 -0.000115 9 H -0.000151 -0.004613 0.555268 -0.004613 -0.000151 0.000005 10 H 0.000015 -0.000170 -0.004613 0.553889 -0.005144 -0.000115 11 H -0.000155 0.000015 -0.000151 -0.005144 0.569196 -0.007056 12 N -0.007056 -0.000115 0.000005 -0.000115 -0.007056 7.035528 13 H 0.005093 -0.000008 0.000000 0.000003 -0.000099 0.319708 14 H -0.000099 0.000003 0.000000 -0.000008 0.005093 0.319708 13 14 1 C -0.024751 -0.024751 2 C 0.005250 -0.007593 3 C -0.000152 0.000028 4 C 0.000005 0.000005 5 C 0.000028 -0.000152 6 C -0.007593 0.005250 7 H 0.005093 -0.000099 8 H -0.000008 0.000003 9 H 0.000000 0.000000 10 H 0.000003 -0.000008 11 H -0.000099 0.005093 12 N 0.319708 0.319708 13 H 0.391662 -0.027797 14 H -0.027797 0.391662 Mulliken charges: 1 1 C 0.282536 2 C -0.194925 3 C -0.168286 4 C -0.172904 5 C -0.168286 6 C -0.194925 7 H 0.147313 8 H 0.158059 9 H 0.154398 10 H 0.158059 11 H 0.147313 12 N -0.825653 13 H 0.338651 14 H 0.338651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282536 2 C -0.047612 3 C -0.010227 4 C -0.018506 5 C -0.010227 6 C -0.047612 12 N -0.148352 Electronic spatial extent (au): = 682.1997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1651 Y= 1.2207 Z= 0.0000 Tot= 1.6875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7680 YY= -34.1939 ZZ= -36.0142 XY= 3.5655 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1093 YY= 4.4648 ZZ= 2.6445 XY= 3.5655 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0364 YYY= 15.8097 ZZZ= 0.0000 XYY= 10.3796 XXY= 2.7135 XXZ= 0.0000 XZZ= 0.7543 YZZ= 5.3350 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.9603 YYYY= -485.3298 ZZZZ= -277.0745 XXXY= 1.1051 XXXZ= 0.0000 YYYX= 28.7646 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.8613 XXZZ= -63.7280 YYZZ= -119.5759 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9697 N-N= 2.718319981588D+02 E-N=-1.210263046572D+03 KE= 2.849646219230D+02 Symmetry A' KE= 2.022218038462D+02 Symmetry A" KE= 8.274281807680D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001227957 0.000776160 0.000728339 2 6 -0.003283246 -0.000128900 0.001210296 3 6 0.000391344 0.000033090 0.003478267 4 6 0.002411815 -0.000004738 0.001430057 5 6 0.003239582 0.000034552 -0.001325330 6 6 -0.000513198 -0.000127479 -0.003461432 7 1 0.000084260 0.000034672 0.002413597 8 1 -0.001801723 -0.000026239 0.001035256 9 1 -0.001833127 -0.000011013 -0.001086935 10 1 0.000043960 -0.000025292 -0.002077517 11 1 0.002158112 0.000035737 -0.001083987 12 7 -0.003121143 -0.000678719 -0.001850852 13 1 0.000131598 0.000043897 0.000912562 14 1 0.000863807 0.000044273 -0.000322321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478267 RMS 0.001540785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491564 RMS 0.000805336 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01796 0.02010 0.02109 0.02161 0.02174 Eigenvalues --- 0.02197 0.02205 0.02213 0.02225 0.02227 Eigenvalues --- 0.04384 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23468 0.24974 0.34713 0.34713 0.34894 Eigenvalues --- 0.34894 0.35067 0.42175 0.42524 0.45602 Eigenvalues --- 0.45602 0.46075 0.46421 0.46946 0.47178 Eigenvalues --- 0.47683 RFO step: Lambda=-1.18318923D-04 EMin= 1.79557327D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00207250 RMS(Int)= 0.00001342 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 ClnCor: largest displacement from symmetrization is 6.97D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64526 0.00097 0.00000 0.00213 0.00213 2.64739 R2 2.64526 0.00097 0.00000 0.00213 0.00213 2.64739 R3 2.63079 0.00249 0.00000 0.00531 0.00531 2.63609 R4 2.62279 0.00142 0.00000 0.00299 0.00299 2.62577 R5 2.06143 -0.00241 0.00000 -0.00695 -0.00695 2.05448 R6 2.63009 0.00090 0.00000 0.00191 0.00191 2.63201 R7 2.05847 -0.00208 0.00000 -0.00595 -0.00595 2.05251 R8 2.63009 0.00090 0.00000 0.00191 0.00191 2.63201 R9 2.05567 -0.00213 0.00000 -0.00608 -0.00608 2.04959 R10 2.62279 0.00142 0.00000 0.00299 0.00299 2.62577 R11 2.05847 -0.00208 0.00000 -0.00595 -0.00595 2.05251 R12 2.06143 -0.00241 0.00000 -0.00695 -0.00695 2.05448 R13 1.91283 -0.00083 0.00000 -0.00182 -0.00182 1.91101 R14 1.91283 -0.00083 0.00000 -0.00182 -0.00182 1.91101 A1 2.07117 -0.00006 0.00000 -0.00028 -0.00028 2.07089 A2 2.10558 0.00003 0.00000 0.00005 0.00005 2.10563 A3 2.10558 0.00003 0.00000 0.00005 0.00005 2.10563 A4 2.10186 0.00006 0.00000 0.00031 0.00031 2.10217 A5 2.08122 0.00008 0.00000 0.00054 0.00054 2.08176 A6 2.10009 -0.00014 0.00000 -0.00085 -0.00085 2.09923 A7 2.10853 -0.00011 0.00000 -0.00049 -0.00049 2.10804 A8 2.08020 0.00005 0.00000 0.00024 0.00024 2.08043 A9 2.09446 0.00005 0.00000 0.00025 0.00025 2.09471 A10 2.07442 0.00014 0.00000 0.00063 0.00063 2.07505 A11 2.10438 -0.00007 0.00000 -0.00032 -0.00032 2.10407 A12 2.10438 -0.00007 0.00000 -0.00032 -0.00032 2.10407 A13 2.10853 -0.00011 0.00000 -0.00049 -0.00049 2.10804 A14 2.09446 0.00005 0.00000 0.00025 0.00025 2.09471 A15 2.08020 0.00005 0.00000 0.00024 0.00024 2.08043 A16 2.10186 0.00006 0.00000 0.00031 0.00031 2.10217 A17 2.08122 0.00008 0.00000 0.00054 0.00054 2.08176 A18 2.10009 -0.00014 0.00000 -0.00085 -0.00085 2.09923 A19 2.00716 -0.00040 0.00000 -0.00489 -0.00493 2.00224 A20 2.00716 -0.00040 0.00000 -0.00489 -0.00493 2.00224 A21 1.94930 0.00013 0.00000 -0.00272 -0.00277 1.94652 D1 -0.00051 0.00002 0.00000 0.00102 0.00102 0.00051 D2 -3.13590 0.00002 0.00000 0.00106 0.00106 -3.13484 D3 3.09713 -0.00007 0.00000 -0.00340 -0.00340 3.09373 D4 -0.03826 -0.00007 0.00000 -0.00336 -0.00336 -0.04162 D5 0.00051 -0.00002 0.00000 -0.00102 -0.00102 -0.00051 D6 3.13590 -0.00002 0.00000 -0.00106 -0.00106 3.13484 D7 -3.09713 0.00007 0.00000 0.00340 0.00340 -3.09373 D8 0.03826 0.00007 0.00000 0.00336 0.00336 0.04162 D9 2.74395 -0.00027 0.00000 -0.00491 -0.00489 2.73905 D10 0.44247 0.00036 0.00000 0.00943 0.00941 0.45188 D11 -0.44247 -0.00036 0.00000 -0.00943 -0.00941 -0.45188 D12 -2.74395 0.00027 0.00000 0.00491 0.00489 -2.73905 D13 0.00097 -0.00001 0.00000 -0.00060 -0.00060 0.00037 D14 3.13993 0.00001 0.00000 0.00039 0.00039 3.14032 D15 3.13629 -0.00001 0.00000 -0.00063 -0.00063 3.13565 D16 -0.00794 0.00001 0.00000 0.00036 0.00036 -0.00758 D17 -0.00139 0.00000 0.00000 0.00016 0.00016 -0.00123 D18 3.13963 0.00002 0.00000 0.00070 0.00070 3.14033 D19 -3.14032 -0.00002 0.00000 -0.00085 -0.00085 -3.14117 D20 0.00069 -0.00001 0.00000 -0.00030 -0.00030 0.00039 D21 0.00139 0.00000 0.00000 -0.00016 -0.00016 0.00123 D22 3.14032 0.00002 0.00000 0.00085 0.00085 3.14117 D23 -3.13963 -0.00002 0.00000 -0.00070 -0.00070 -3.14033 D24 -0.00069 0.00001 0.00000 0.00030 0.00030 -0.00039 D25 -0.00097 0.00001 0.00000 0.00060 0.00060 -0.00037 D26 -3.13629 0.00001 0.00000 0.00063 0.00063 -3.13565 D27 -3.13993 -0.00001 0.00000 -0.00039 -0.00039 -3.14032 D28 0.00794 -0.00001 0.00000 -0.00036 -0.00036 0.00758 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.007052 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-5.912179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000934 0.000679 -0.000553 2 6 0 -0.000736 0.000168 1.400384 3 6 0 1.197265 0.000398 2.104303 4 6 0 2.418011 0.001580 1.433733 5 6 0 2.420714 0.001027 0.040937 6 6 0 1.228348 0.000798 -0.672485 7 1 0 1.240028 -0.005212 -1.759590 8 1 0 3.362223 0.002324 -0.500604 9 1 0 3.350939 0.002935 1.986902 10 1 0 1.173808 0.001200 3.190193 11 1 0 -0.948960 -0.006336 1.932172 12 7 0 -1.199792 -0.056975 -0.711420 13 1 0 -1.150415 0.306046 -1.653985 14 1 0 -2.003209 0.305608 -0.215735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400937 0.000000 3 C 2.422003 1.389499 0.000000 4 C 2.812201 2.418978 1.392798 0.000000 5 C 2.422003 2.776962 2.398813 1.392798 0.000000 6 C 1.400937 2.409862 2.776962 2.418978 1.389499 7 H 2.152726 3.394843 3.864133 3.403675 2.153127 8 H 3.400129 3.863063 3.387120 2.152485 1.086144 9 H 3.896798 3.402608 2.156873 1.084598 2.156873 10 H 3.400129 2.140788 1.086144 2.152485 3.387120 11 H 2.152726 1.087184 2.153127 3.403675 3.864133 12 N 1.394961 2.429139 3.698306 4.206378 3.698306 13 H 2.036760 3.277879 4.441818 4.728675 3.964689 14 H 2.036760 2.591338 3.964689 4.728675 4.441818 6 7 8 9 10 6 C 0.000000 7 H 1.087184 0.000000 8 H 2.140788 2.467553 0.000000 9 H 3.402608 4.300257 2.487531 0.000000 10 H 3.863063 4.950230 4.290820 2.487531 0.000000 11 H 3.394843 4.291943 4.950230 4.300257 2.467553 12 N 2.429139 2.655948 4.567269 5.290906 4.567269 13 H 2.591338 2.412934 4.667595 5.797424 5.381543 14 H 3.277879 3.605369 5.381543 5.797424 4.667595 11 12 13 14 11 H 0.000000 12 N 2.655948 0.000000 13 H 3.605369 1.011262 0.000000 14 H 2.412934 1.011262 1.672071 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003879 0.935839 0.000000 2 6 0 -0.004193 0.221160 1.204931 3 6 0 -0.004193 -1.168329 1.199407 4 6 0 -0.003443 -1.876362 0.000000 5 6 0 -0.004193 -1.168329 -1.199407 6 6 0 -0.004193 0.221160 -1.204931 7 1 0 -0.010360 0.765562 -2.145971 8 1 0 -0.003232 -1.701981 -2.145410 9 1 0 -0.002266 -2.960958 0.000000 10 1 0 -0.003232 -1.701981 2.145410 11 1 0 -0.010360 0.765562 2.145971 12 7 0 -0.061303 2.329618 0.000000 13 1 0 0.301572 2.767815 -0.836036 14 1 0 0.301572 2.767815 0.836036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6420892 2.6021669 1.7837723 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6844557270 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.85D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200484/Gau-2454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000165 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (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. SCF Done: E(RM062X) = -287.468520390 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001262490 0.000222987 0.000748647 2 6 -0.000128390 -0.000011218 -0.000362715 3 6 0.000095112 0.000010168 -0.000070404 4 6 -0.000264782 -0.000003758 -0.000157001 5 6 -0.000016145 0.000010111 0.000117233 6 6 -0.000379840 -0.000011347 0.000061360 7 1 0.000053908 0.000009704 -0.000058475 8 1 0.000022553 0.000001471 -0.000030731 9 1 0.000075726 0.000003968 0.000044902 10 1 -0.000016144 0.000001451 0.000034532 11 1 -0.000025446 0.000009664 0.000075356 12 7 -0.000715169 -0.000902834 -0.000424326 13 1 0.000089118 0.000329854 -0.000109024 14 1 -0.000052992 0.000329781 0.000130646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262490 RMS 0.000324067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798303 RMS 0.000151648 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.33D-05 DEPred=-5.91D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4289D-02 Trust test= 1.07D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01796 0.02016 0.02109 0.02161 0.02175 Eigenvalues --- 0.02197 0.02205 0.02213 0.02225 0.02227 Eigenvalues --- 0.03897 0.15713 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21970 0.22000 Eigenvalues --- 0.23420 0.24969 0.34713 0.34807 0.34894 Eigenvalues --- 0.34966 0.36041 0.42441 0.42531 0.44629 Eigenvalues --- 0.45602 0.45827 0.46076 0.47178 0.47236 Eigenvalues --- 0.51513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.23242679D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07343 -0.07343 Iteration 1 RMS(Cart)= 0.00166297 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000777 ClnCor: largest displacement from symmetrization is 1.89D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64739 -0.00033 0.00016 -0.00077 -0.00061 2.64678 R2 2.64739 -0.00033 0.00016 -0.00077 -0.00061 2.64678 R3 2.63609 0.00080 0.00039 0.00186 0.00225 2.63835 R4 2.62577 -0.00006 0.00022 -0.00011 0.00011 2.62588 R5 2.05448 0.00006 -0.00051 0.00013 -0.00038 2.05410 R6 2.63201 -0.00011 0.00014 -0.00022 -0.00008 2.63193 R7 2.05251 0.00003 -0.00044 0.00006 -0.00037 2.05214 R8 2.63201 -0.00011 0.00014 -0.00022 -0.00008 2.63193 R9 2.04959 0.00009 -0.00045 0.00023 -0.00022 2.04937 R10 2.62577 -0.00006 0.00022 -0.00011 0.00011 2.62588 R11 2.05251 0.00003 -0.00044 0.00006 -0.00037 2.05214 R12 2.05448 0.00006 -0.00051 0.00013 -0.00038 2.05410 R13 1.91101 0.00023 -0.00013 0.00052 0.00038 1.91139 R14 1.91101 0.00023 -0.00013 0.00052 0.00038 1.91139 A1 2.07089 0.00023 -0.00002 0.00094 0.00092 2.07181 A2 2.10563 -0.00011 0.00000 -0.00046 -0.00046 2.10518 A3 2.10563 -0.00011 0.00000 -0.00046 -0.00046 2.10518 A4 2.10217 -0.00009 0.00002 -0.00045 -0.00043 2.10174 A5 2.08176 0.00010 0.00004 0.00060 0.00064 2.08240 A6 2.09923 -0.00001 -0.00006 -0.00015 -0.00021 2.09902 A7 2.10804 -0.00005 -0.00004 -0.00019 -0.00023 2.10782 A8 2.08043 0.00001 0.00002 -0.00001 0.00001 2.08044 A9 2.09471 0.00004 0.00002 0.00020 0.00022 2.09493 A10 2.07505 0.00005 0.00005 0.00034 0.00038 2.07543 A11 2.10407 -0.00003 -0.00002 -0.00017 -0.00019 2.10388 A12 2.10407 -0.00003 -0.00002 -0.00017 -0.00019 2.10388 A13 2.10804 -0.00005 -0.00004 -0.00019 -0.00023 2.10782 A14 2.09471 0.00004 0.00002 0.00020 0.00022 2.09493 A15 2.08043 0.00001 0.00002 -0.00001 0.00001 2.08044 A16 2.10217 -0.00009 0.00002 -0.00045 -0.00043 2.10174 A17 2.08176 0.00010 0.00004 0.00060 0.00064 2.08240 A18 2.09923 -0.00001 -0.00006 -0.00015 -0.00021 2.09902 A19 2.00224 -0.00025 -0.00036 -0.00351 -0.00390 1.99833 A20 2.00224 -0.00025 -0.00036 -0.00351 -0.00390 1.99833 A21 1.94652 0.00004 -0.00020 -0.00247 -0.00271 1.94381 D1 0.00051 0.00000 0.00008 -0.00004 0.00003 0.00054 D2 -3.13484 -0.00001 0.00008 -0.00043 -0.00035 -3.13519 D3 3.09373 0.00001 -0.00025 0.00052 0.00027 3.09400 D4 -0.04162 0.00000 -0.00025 0.00013 -0.00011 -0.04173 D5 -0.00051 0.00000 -0.00008 0.00004 -0.00003 -0.00054 D6 3.13484 0.00001 -0.00008 0.00043 0.00035 3.13519 D7 -3.09373 -0.00001 0.00025 -0.00052 -0.00027 -3.09400 D8 0.04162 0.00000 0.00025 -0.00013 0.00011 0.04173 D9 2.73905 -0.00023 -0.00036 -0.00570 -0.00605 2.73300 D10 0.45188 0.00021 0.00069 0.00509 0.00577 0.45765 D11 -0.45188 -0.00021 -0.00069 -0.00509 -0.00577 -0.45765 D12 -2.73905 0.00023 0.00036 0.00570 0.00605 -2.73300 D13 0.00037 0.00000 -0.00004 -0.00005 -0.00009 0.00027 D14 3.14032 0.00000 0.00003 -0.00011 -0.00008 3.14024 D15 3.13565 0.00001 -0.00005 0.00034 0.00029 3.13595 D16 -0.00758 0.00001 0.00003 0.00029 0.00031 -0.00727 D17 -0.00123 0.00000 0.00001 0.00014 0.00015 -0.00108 D18 3.14033 0.00000 0.00005 -0.00006 -0.00001 3.14032 D19 -3.14117 0.00000 -0.00006 0.00020 0.00013 -3.14104 D20 0.00039 0.00000 -0.00002 -0.00001 -0.00003 0.00036 D21 0.00123 0.00000 -0.00001 -0.00014 -0.00015 0.00108 D22 3.14117 0.00000 0.00006 -0.00020 -0.00013 3.14104 D23 -3.14033 0.00000 -0.00005 0.00006 0.00001 -3.14032 D24 -0.00039 0.00000 0.00002 0.00001 0.00003 -0.00036 D25 -0.00037 0.00000 0.00004 0.00005 0.00009 -0.00027 D26 -3.13565 -0.00001 0.00005 -0.00034 -0.00029 -3.13595 D27 -3.14032 0.00000 -0.00003 0.00011 0.00008 -3.14024 D28 0.00758 -0.00001 -0.00003 -0.00029 -0.00031 0.00727 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.005532 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-4.968241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000650 -0.001037 -0.000386 2 6 0 -0.001100 -0.000963 1.400229 3 6 0 1.196925 0.000446 2.104216 4 6 0 2.417504 0.002134 1.433432 5 6 0 2.420475 0.001074 0.040680 6 6 0 1.228037 -0.000332 -0.672731 7 1 0 1.239911 -0.006454 -1.759633 8 1 0 3.361797 0.002880 -0.500788 9 1 0 3.350329 0.004421 1.986541 10 1 0 1.173441 0.001756 3.189908 11 1 0 -0.949053 -0.007578 1.932089 12 7 0 -1.200502 -0.059616 -0.711842 13 1 0 -1.148824 0.308973 -1.652338 14 1 0 -2.001001 0.308536 -0.215127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400615 0.000000 3 C 2.421474 1.389555 0.000000 4 C 2.811283 2.418834 1.392755 0.000000 5 C 2.421474 2.777121 2.399011 1.392755 0.000000 6 C 1.400615 2.409967 2.777121 2.418834 1.389555 7 H 2.152666 3.394829 3.864094 3.403301 2.152885 8 H 3.399481 3.863025 3.387141 2.152417 1.085946 9 H 3.895764 3.402333 2.156621 1.084481 2.156621 10 H 3.399481 2.140679 1.085946 2.152417 3.387141 11 H 2.152666 1.086984 2.152885 3.403301 3.864094 12 N 1.396154 2.429578 3.698844 4.206659 3.698844 13 H 2.035523 3.275895 4.439529 4.725972 3.962449 14 H 2.035523 2.589357 3.962449 4.725972 4.439529 6 7 8 9 10 6 C 0.000000 7 H 1.086984 0.000000 8 H 2.140679 2.467221 0.000000 9 H 3.402333 4.299744 2.487356 0.000000 10 H 3.863025 4.949993 4.290704 2.487356 0.000000 11 H 3.394829 4.291896 4.949993 4.299744 2.467221 12 N 2.429578 2.656371 4.567606 5.291072 4.567606 13 H 2.589357 2.411858 4.665347 5.794529 5.379092 14 H 3.275895 3.603918 5.379092 5.794529 4.665347 11 12 13 14 11 H 0.000000 12 N 2.656371 0.000000 13 H 3.603918 1.011464 0.000000 14 H 2.411858 1.011464 1.670862 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004153 0.935243 0.000000 2 6 0 -0.004487 0.221285 1.204983 3 6 0 -0.004487 -1.168260 1.199506 4 6 0 -0.003830 -1.876040 0.000000 5 6 0 -0.004487 -1.168260 -1.199506 6 6 0 -0.004487 0.221285 -1.204983 7 1 0 -0.010304 0.765423 -2.145948 8 1 0 -0.003469 -1.701789 -2.145352 9 1 0 -0.002642 -2.960520 0.000000 10 1 0 -0.003469 -1.701789 2.145352 11 1 0 -0.010304 0.765423 2.145948 12 7 0 -0.061318 2.330226 0.000000 13 1 0 0.307493 2.765075 -0.835431 14 1 0 0.307493 2.765075 0.835431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6412442 2.6024114 1.7838962 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6869321696 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.85D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200484/Gau-2454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000189 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (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. SCF Done: E(RM062X) = -287.468527897 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000614852 0.000180487 0.000364625 2 6 0.000145365 -0.000011130 -0.000235068 3 6 0.000039633 -0.000005851 -0.000206689 4 6 -0.000242410 0.000002051 -0.000143734 5 6 -0.000162334 -0.000005955 0.000133931 6 6 -0.000136507 -0.000011274 0.000240313 7 1 0.000004429 -0.000004448 -0.000185143 8 1 0.000148906 0.000003574 -0.000074685 9 1 0.000154886 0.000003743 0.000091839 10 1 0.000005909 0.000003501 0.000166483 11 1 -0.000160319 -0.000004533 0.000092707 12 7 -0.000291450 -0.000610392 -0.000172998 13 1 -0.000002353 0.000230143 -0.000133822 14 1 -0.000118606 0.000230083 0.000062241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614852 RMS 0.000198235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484868 RMS 0.000100173 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.51D-06 DEPred=-4.97D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 5.0454D-01 4.1157D-02 Trust test= 1.51D+00 RLast= 1.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01796 0.01856 0.02110 0.02161 0.02177 Eigenvalues --- 0.02197 0.02205 0.02213 0.02225 0.02226 Eigenvalues --- 0.02244 0.15876 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.21959 0.22000 Eigenvalues --- 0.23609 0.24969 0.34713 0.34807 0.34894 Eigenvalues --- 0.35018 0.38610 0.40790 0.42533 0.42782 Eigenvalues --- 0.45602 0.46076 0.46303 0.47177 0.47244 Eigenvalues --- 0.50767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.64504856D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14224 -1.21157 0.06933 Iteration 1 RMS(Cart)= 0.00178197 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 ClnCor: largest displacement from symmetrization is 4.56D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64678 -0.00016 -0.00084 0.00022 -0.00062 2.64616 R2 2.64678 -0.00016 -0.00084 0.00022 -0.00062 2.64616 R3 2.63835 0.00048 0.00221 0.00088 0.00309 2.64144 R4 2.62588 -0.00003 -0.00009 0.00026 0.00017 2.62605 R5 2.05410 0.00019 0.00005 0.00033 0.00038 2.05448 R6 2.63193 -0.00008 -0.00023 0.00005 -0.00017 2.63176 R7 2.05214 0.00017 -0.00001 0.00037 0.00036 2.05250 R8 2.63193 -0.00008 -0.00023 0.00005 -0.00017 2.63176 R9 2.04937 0.00018 0.00017 0.00028 0.00045 2.04982 R10 2.62588 -0.00003 -0.00009 0.00026 0.00017 2.62605 R11 2.05214 0.00017 -0.00001 0.00037 0.00036 2.05250 R12 2.05410 0.00019 0.00005 0.00033 0.00038 2.05448 R13 1.91139 0.00021 0.00056 0.00029 0.00085 1.91224 R14 1.91139 0.00021 0.00056 0.00029 0.00085 1.91224 A1 2.07181 0.00006 0.00107 -0.00049 0.00059 2.07240 A2 2.10518 -0.00003 -0.00053 0.00020 -0.00033 2.10485 A3 2.10518 -0.00003 -0.00053 0.00020 -0.00033 2.10485 A4 2.10174 -0.00002 -0.00051 0.00029 -0.00022 2.10152 A5 2.08240 0.00001 0.00069 -0.00041 0.00028 2.08268 A6 2.09902 0.00001 -0.00018 0.00012 -0.00006 2.09896 A7 2.10782 -0.00002 -0.00022 0.00001 -0.00022 2.10760 A8 2.08044 0.00002 -0.00001 0.00023 0.00022 2.08066 A9 2.09493 0.00000 0.00023 -0.00024 0.00000 2.09492 A10 2.07543 0.00001 0.00040 -0.00011 0.00029 2.07572 A11 2.10388 -0.00001 -0.00020 0.00005 -0.00014 2.10373 A12 2.10388 -0.00001 -0.00020 0.00005 -0.00014 2.10373 A13 2.10782 -0.00002 -0.00022 0.00001 -0.00022 2.10760 A14 2.09493 0.00000 0.00023 -0.00024 0.00000 2.09492 A15 2.08044 0.00002 -0.00001 0.00023 0.00022 2.08066 A16 2.10174 -0.00002 -0.00051 0.00029 -0.00022 2.10152 A17 2.08240 0.00001 0.00069 -0.00041 0.00028 2.08268 A18 2.09902 0.00001 -0.00018 0.00012 -0.00006 2.09896 A19 1.99833 -0.00009 -0.00412 -0.00025 -0.00442 1.99391 A20 1.99833 -0.00009 -0.00412 -0.00025 -0.00442 1.99391 A21 1.94381 -0.00005 -0.00290 -0.00154 -0.00453 1.93928 D1 0.00054 0.00001 -0.00003 0.00073 0.00070 0.00124 D2 -3.13519 0.00001 -0.00047 0.00116 0.00069 -3.13450 D3 3.09400 -0.00001 0.00054 -0.00155 -0.00100 3.09299 D4 -0.04173 -0.00001 0.00010 -0.00112 -0.00101 -0.04275 D5 -0.00054 -0.00001 0.00003 -0.00073 -0.00070 -0.00124 D6 3.13519 -0.00001 0.00047 -0.00116 -0.00069 3.13450 D7 -3.09400 0.00001 -0.00054 0.00155 0.00100 -3.09299 D8 0.04173 0.00001 -0.00010 0.00112 0.00101 0.04275 D9 2.73300 -0.00012 -0.00657 -0.00021 -0.00675 2.72625 D10 0.45765 0.00013 0.00594 0.00256 0.00846 0.46612 D11 -0.45765 -0.00013 -0.00594 -0.00256 -0.00846 -0.46612 D12 -2.73300 0.00012 0.00657 0.00021 0.00675 -2.72625 D13 0.00027 0.00000 -0.00007 -0.00017 -0.00024 0.00003 D14 3.14024 0.00000 -0.00011 -0.00012 -0.00023 3.14001 D15 3.13595 0.00000 0.00038 -0.00061 -0.00023 3.13572 D16 -0.00727 0.00000 0.00033 -0.00055 -0.00022 -0.00749 D17 -0.00108 0.00000 0.00016 -0.00040 -0.00023 -0.00131 D18 3.14032 0.00000 -0.00006 0.00002 -0.00004 3.14028 D19 -3.14104 0.00000 0.00021 -0.00045 -0.00024 -3.14128 D20 0.00036 0.00000 -0.00001 -0.00004 -0.00005 0.00031 D21 0.00108 0.00000 -0.00016 0.00040 0.00023 0.00131 D22 3.14104 0.00000 -0.00021 0.00045 0.00024 3.14128 D23 -3.14032 0.00000 0.00006 -0.00002 0.00004 -3.14028 D24 -0.00036 0.00000 0.00001 0.00004 0.00005 -0.00031 D25 -0.00027 0.00000 0.00007 0.00017 0.00024 -0.00003 D26 -3.13595 0.00000 -0.00038 0.00061 0.00023 -3.13572 D27 -3.14024 0.00000 0.00011 0.00012 0.00023 -3.14001 D28 0.00727 0.00000 -0.00033 0.00055 0.00022 0.00749 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.006470 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-3.597678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000448 -0.002123 -0.000266 2 6 0 -0.001308 -0.001941 1.400020 3 6 0 1.196743 0.000518 2.104137 4 6 0 2.417145 0.002882 1.433219 5 6 0 2.420318 0.001146 0.040559 6 6 0 1.227755 -0.001310 -0.672814 7 1 0 1.239621 -0.008167 -1.759913 8 1 0 3.361885 0.003236 -0.500865 9 1 0 3.350173 0.006027 1.986449 10 1 0 1.173416 0.002112 3.190022 11 1 0 -0.949438 -0.009291 1.931969 12 7 0 -1.201621 -0.063040 -0.712506 13 1 0 -1.147858 0.312313 -1.650693 14 1 0 -1.999096 0.311876 -0.215067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400287 0.000000 3 C 2.421113 1.389645 0.000000 4 C 2.810633 2.418686 1.392665 0.000000 5 C 2.421113 2.777124 2.399060 1.392665 0.000000 6 C 1.400287 2.409821 2.777124 2.418686 1.389645 7 H 2.152711 3.394867 3.864298 3.403348 2.153098 8 H 3.399399 3.863219 3.387312 2.152491 1.086137 9 H 3.895352 3.402410 2.156651 1.084719 2.156651 10 H 3.399399 2.141051 1.086137 2.152491 3.387312 11 H 2.152711 1.087186 2.153098 3.403348 3.864298 12 N 1.397789 2.430484 3.699955 4.207606 3.699955 13 H 2.034534 3.274169 4.437693 4.723929 3.960939 14 H 2.034534 2.588077 3.960939 4.723929 4.437693 6 7 8 9 10 6 C 0.000000 7 H 1.087186 0.000000 8 H 2.141051 2.467658 0.000000 9 H 3.402410 4.299984 2.487343 0.000000 10 H 3.863219 4.950388 4.290926 2.487343 0.000000 11 H 3.394867 4.292082 4.950388 4.299984 2.467658 12 N 2.430484 2.657016 4.568892 5.292255 4.568892 13 H 2.588077 2.411367 4.664270 5.792659 5.377458 14 H 3.274169 3.602536 5.377458 5.792659 4.664270 11 12 13 14 11 H 0.000000 12 N 2.657016 0.000000 13 H 3.602536 1.011916 0.000000 14 H 2.411367 1.011916 1.669020 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003907 0.934741 0.000000 2 6 0 -0.004671 0.221304 1.204910 3 6 0 -0.004671 -1.168331 1.199530 4 6 0 -0.003872 -1.875892 0.000000 5 6 0 -0.004671 -1.168331 -1.199530 6 6 0 -0.004671 0.221304 -1.204910 7 1 0 -0.010813 0.765553 -2.146041 8 1 0 -0.003773 -1.702095 -2.145463 9 1 0 -0.002645 -2.960611 0.000000 10 1 0 -0.003773 -1.702095 2.145463 11 1 0 -0.010813 0.765553 2.146041 12 7 0 -0.062355 2.331307 0.000000 13 1 0 0.313543 2.762894 -0.834510 14 1 0 0.313543 2.762894 0.834510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6409176 2.6018084 1.7836977 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6658427878 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.85D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200484/Gau-2454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (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. SCF Done: E(RM062X) = -287.468531540 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000094051 -0.000053046 -0.000055783 2 6 0.000110994 0.000013003 0.000020033 3 6 -0.000054810 0.000006546 -0.000059432 4 6 -0.000025703 -0.000007289 -0.000015243 5 6 -0.000078443 0.000006533 -0.000019575 6 6 0.000070823 0.000012982 0.000087782 7 1 -0.000013773 -0.000002562 -0.000041631 8 1 0.000026455 0.000001741 -0.000012843 9 1 0.000021078 0.000002469 0.000012499 10 1 0.000001423 0.000001728 0.000029374 11 1 -0.000043134 -0.000002577 0.000007887 12 7 0.000132709 -0.000024756 0.000078681 13 1 -0.000019124 0.000022617 -0.000028794 14 1 -0.000034445 0.000022609 -0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132709 RMS 0.000045951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093243 RMS 0.000021060 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.64D-06 DEPred=-3.60D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 5.0454D-01 5.3216D-02 Trust test= 1.01D+00 RLast= 1.77D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01796 0.01935 0.02108 0.02136 0.02161 Eigenvalues --- 0.02185 0.02198 0.02205 0.02216 0.02225 Eigenvalues --- 0.02228 0.15913 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16290 0.21946 0.22000 Eigenvalues --- 0.23826 0.24967 0.34713 0.34810 0.34894 Eigenvalues --- 0.35025 0.36368 0.39890 0.42534 0.42875 Eigenvalues --- 0.45602 0.46038 0.46075 0.47099 0.47177 Eigenvalues --- 0.49321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.68668390D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95230 0.10254 -0.07764 0.02281 Iteration 1 RMS(Cart)= 0.00011239 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 0.00000 -0.00005 0.00006 0.00000 2.64616 R2 2.64616 0.00000 -0.00005 0.00006 0.00000 2.64616 R3 2.64144 -0.00009 -0.00014 -0.00007 -0.00022 2.64122 R4 2.62605 -0.00006 -0.00007 -0.00006 -0.00013 2.62592 R5 2.05448 0.00004 0.00012 0.00000 0.00011 2.05460 R6 2.63176 0.00000 -0.00004 0.00004 0.00000 2.63176 R7 2.05250 0.00003 0.00010 -0.00002 0.00008 2.05258 R8 2.63176 0.00000 -0.00004 0.00004 0.00000 2.63176 R9 2.04982 0.00002 0.00010 -0.00004 0.00007 2.04989 R10 2.62605 -0.00006 -0.00007 -0.00006 -0.00013 2.62592 R11 2.05250 0.00003 0.00010 -0.00002 0.00008 2.05258 R12 2.05448 0.00004 0.00012 0.00000 0.00011 2.05460 R13 1.91224 0.00003 0.00002 0.00004 0.00006 1.91231 R14 1.91224 0.00003 0.00002 0.00004 0.00006 1.91231 A1 2.07240 -0.00001 0.00003 -0.00007 -0.00004 2.07236 A2 2.10485 0.00000 -0.00001 0.00004 0.00003 2.10488 A3 2.10485 0.00000 -0.00001 0.00004 0.00003 2.10488 A4 2.10152 0.00001 -0.00002 0.00005 0.00003 2.10155 A5 2.08268 -0.00002 0.00001 -0.00012 -0.00011 2.08258 A6 2.09896 0.00001 0.00001 0.00007 0.00008 2.09904 A7 2.10760 0.00000 0.00001 -0.00002 -0.00001 2.10759 A8 2.08066 0.00000 -0.00002 0.00004 0.00002 2.08068 A9 2.09492 0.00000 0.00001 -0.00001 -0.00001 2.09492 A10 2.07572 0.00000 -0.00001 0.00001 0.00000 2.07573 A11 2.10373 0.00000 0.00000 -0.00001 0.00000 2.10373 A12 2.10373 0.00000 0.00000 -0.00001 0.00000 2.10373 A13 2.10760 0.00000 0.00001 -0.00002 -0.00001 2.10759 A14 2.09492 0.00000 0.00001 -0.00001 -0.00001 2.09492 A15 2.08066 0.00000 -0.00002 0.00004 0.00002 2.08068 A16 2.10152 0.00001 -0.00002 0.00005 0.00003 2.10155 A17 2.08268 -0.00002 0.00001 -0.00012 -0.00011 2.08258 A18 2.09896 0.00001 0.00001 0.00007 0.00008 2.09904 A19 1.99391 0.00002 0.00011 0.00001 0.00012 1.99403 A20 1.99391 0.00002 0.00011 0.00001 0.00012 1.99403 A21 1.93928 -0.00003 0.00013 -0.00030 -0.00017 1.93911 D1 0.00124 0.00000 -0.00005 -0.00012 -0.00018 0.00106 D2 -3.13450 0.00000 -0.00008 -0.00009 -0.00016 -3.13466 D3 3.09299 0.00001 0.00014 0.00021 0.00035 3.09334 D4 -0.04275 0.00001 0.00012 0.00025 0.00037 -0.04238 D5 -0.00124 0.00000 0.00005 0.00012 0.00018 -0.00106 D6 3.13450 0.00000 0.00008 0.00009 0.00016 3.13466 D7 -3.09299 -0.00001 -0.00014 -0.00021 -0.00035 -3.09334 D8 0.04275 -0.00001 -0.00012 -0.00025 -0.00037 0.04238 D9 2.72625 -0.00001 0.00010 -0.00038 -0.00028 2.72597 D10 0.46612 0.00000 -0.00030 0.00005 -0.00026 0.46586 D11 -0.46612 0.00000 0.00030 -0.00005 0.00026 -0.46586 D12 -2.72625 0.00001 -0.00010 0.00038 0.00028 -2.72597 D13 0.00003 0.00000 0.00002 0.00000 0.00002 0.00006 D14 3.14001 0.00000 0.00000 0.00003 0.00003 3.14004 D15 3.13572 0.00000 0.00004 -0.00003 0.00001 3.13573 D16 -0.00749 0.00000 0.00002 0.00000 0.00002 -0.00747 D17 -0.00131 0.00000 0.00002 0.00012 0.00013 -0.00118 D18 3.14028 0.00000 -0.00001 0.00000 -0.00001 3.14027 D19 -3.14128 0.00000 0.00004 0.00009 0.00012 -3.14115 D20 0.00031 0.00000 0.00001 -0.00003 -0.00002 0.00029 D21 0.00131 0.00000 -0.00002 -0.00012 -0.00013 0.00118 D22 3.14128 0.00000 -0.00004 -0.00009 -0.00012 3.14115 D23 -3.14028 0.00000 0.00001 0.00000 0.00001 -3.14027 D24 -0.00031 0.00000 -0.00001 0.00003 0.00002 -0.00029 D25 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00006 D26 -3.13572 0.00000 -0.00004 0.00003 -0.00001 -3.13573 D27 -3.14001 0.00000 0.00000 -0.00003 -0.00003 -3.14004 D28 0.00749 0.00000 -0.00002 0.00000 -0.00002 0.00747 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-4.695089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4003 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3978 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3896 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3927 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3927 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0119 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7397 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.5989 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.5989 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4083 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3291 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.2618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7567 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.213 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0303 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9302 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5349 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5349 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7567 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0303 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.213 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4083 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3291 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2618 -DE/DX = 0.0 ! ! A19 A(1,12,13) 114.2425 -DE/DX = 0.0 ! ! A20 A(1,12,14) 114.2425 -DE/DX = 0.0 ! ! A21 A(13,12,14) 111.1127 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0711 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.5935 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 177.2154 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -2.4493 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0711 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.5935 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -177.2154 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 2.4493 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 156.2025 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 26.7066 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -26.7066 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -156.2025 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.9094 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 179.6635 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -0.429 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0753 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.9246 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -179.982 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0179 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0753 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.982 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9246 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0179 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.002 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6635 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9094 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000448 -0.002123 -0.000266 2 6 0 -0.001308 -0.001941 1.400020 3 6 0 1.196743 0.000518 2.104137 4 6 0 2.417145 0.002882 1.433219 5 6 0 2.420318 0.001146 0.040559 6 6 0 1.227755 -0.001310 -0.672814 7 1 0 1.239621 -0.008167 -1.759913 8 1 0 3.361885 0.003236 -0.500865 9 1 0 3.350173 0.006027 1.986449 10 1 0 1.173416 0.002112 3.190022 11 1 0 -0.949438 -0.009291 1.931969 12 7 0 -1.201621 -0.063040 -0.712506 13 1 0 -1.147858 0.312313 -1.650693 14 1 0 -1.999096 0.311876 -0.215067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400287 0.000000 3 C 2.421113 1.389645 0.000000 4 C 2.810633 2.418686 1.392665 0.000000 5 C 2.421113 2.777124 2.399060 1.392665 0.000000 6 C 1.400287 2.409821 2.777124 2.418686 1.389645 7 H 2.152711 3.394867 3.864298 3.403348 2.153098 8 H 3.399399 3.863219 3.387312 2.152491 1.086137 9 H 3.895352 3.402410 2.156651 1.084719 2.156651 10 H 3.399399 2.141051 1.086137 2.152491 3.387312 11 H 2.152711 1.087186 2.153098 3.403348 3.864298 12 N 1.397789 2.430484 3.699955 4.207606 3.699955 13 H 2.034534 3.274169 4.437693 4.723929 3.960939 14 H 2.034534 2.588077 3.960939 4.723929 4.437693 6 7 8 9 10 6 C 0.000000 7 H 1.087186 0.000000 8 H 2.141051 2.467658 0.000000 9 H 3.402410 4.299984 2.487343 0.000000 10 H 3.863219 4.950388 4.290926 2.487343 0.000000 11 H 3.394867 4.292082 4.950388 4.299984 2.467658 12 N 2.430484 2.657016 4.568892 5.292255 4.568892 13 H 2.588077 2.411367 4.664270 5.792659 5.377458 14 H 3.274169 3.602536 5.377458 5.792659 4.664270 11 12 13 14 11 H 0.000000 12 N 2.657016 0.000000 13 H 3.602536 1.011916 0.000000 14 H 2.411367 1.011916 1.669020 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003907 0.934741 0.000000 2 6 0 -0.004671 0.221304 1.204910 3 6 0 -0.004671 -1.168331 1.199530 4 6 0 -0.003872 -1.875892 0.000000 5 6 0 -0.004671 -1.168331 -1.199530 6 6 0 -0.004671 0.221304 -1.204910 7 1 0 -0.010813 0.765553 -2.146041 8 1 0 -0.003773 -1.702095 -2.145463 9 1 0 -0.002645 -2.960611 0.000000 10 1 0 -0.003773 -1.702095 2.145463 11 1 0 -0.010813 0.765553 2.146041 12 7 0 -0.062355 2.331307 0.000000 13 1 0 0.313543 2.762894 -0.834510 14 1 0 0.313543 2.762894 0.834510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6409176 2.6018084 1.7836977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.75974 -10.58367 -10.54269 -10.54267 -10.53770 Alpha occ. eigenvalues -- -10.53770 -10.53258 -1.02073 -0.93100 -0.83189 Alpha occ. eigenvalues -- -0.81095 -0.68719 -0.67080 -0.59127 -0.57352 Alpha occ. eigenvalues -- -0.54159 -0.49112 -0.48309 -0.47570 -0.44743 Alpha occ. eigenvalues -- -0.40838 -0.39066 -0.36926 -0.29502 -0.24982 Alpha virt. eigenvalues -- 0.04440 0.05952 0.12876 0.14862 0.17157 Alpha virt. eigenvalues -- 0.21180 0.21626 0.22999 0.24409 0.24536 Alpha virt. eigenvalues -- 0.31108 0.35572 0.37055 0.39592 0.40627 Alpha virt. eigenvalues -- 0.51902 0.58382 0.59530 0.60018 0.62572 Alpha virt. eigenvalues -- 0.65196 0.65865 0.66100 0.66214 0.67740 Alpha virt. eigenvalues -- 0.67750 0.68926 0.72697 0.73766 0.77589 Alpha virt. eigenvalues -- 0.82235 0.86148 0.91113 0.91205 0.92303 Alpha virt. eigenvalues -- 0.93037 0.96584 0.97409 0.99426 1.00481 Alpha virt. eigenvalues -- 1.02943 1.03487 1.07521 1.09421 1.15479 Alpha virt. eigenvalues -- 1.17457 1.23019 1.24846 1.32421 1.37062 Alpha virt. eigenvalues -- 1.43427 1.49016 1.50243 1.54514 1.55484 Alpha virt. eigenvalues -- 1.57554 1.58053 1.80360 1.83550 1.89408 Alpha virt. eigenvalues -- 1.93210 1.94196 1.99230 2.02165 2.04608 Alpha virt. eigenvalues -- 2.11478 2.14108 2.14407 2.18876 2.23056 Alpha virt. eigenvalues -- 2.23690 2.30087 2.31882 2.35312 2.49907 Alpha virt. eigenvalues -- 2.50649 2.52555 2.61321 2.62078 2.70489 Alpha virt. eigenvalues -- 2.75785 2.77121 2.77321 2.85655 2.90960 Alpha virt. eigenvalues -- 3.10790 3.43963 3.87476 4.12419 4.15670 Alpha virt. eigenvalues -- 4.16906 4.36852 4.39889 4.72999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495078 0.563420 -0.016818 -0.036749 -0.016818 0.563420 2 C 0.563420 4.963625 0.557052 -0.049091 -0.042755 -0.056004 3 C -0.016818 0.557052 4.839653 0.561635 -0.030748 -0.042755 4 C -0.036749 -0.049091 0.561635 4.883689 0.561635 -0.049091 5 C -0.016818 -0.042755 -0.030748 0.561635 4.839653 0.557052 6 C 0.563420 -0.056004 -0.042755 -0.049091 0.557052 4.963625 7 H -0.043447 0.005289 0.000305 0.004301 -0.035566 0.360404 8 H 0.003285 0.000809 0.004230 -0.039043 0.366015 -0.037017 9 H 0.000731 0.004189 -0.039313 0.369395 -0.039313 0.004189 10 H 0.003285 -0.037017 0.366015 -0.039043 0.004230 0.000809 11 H -0.043447 0.360404 -0.035566 0.004301 0.000305 0.005289 12 N 0.304235 -0.073226 0.004474 0.000606 0.004474 -0.073226 13 H -0.025128 0.005282 -0.000155 0.000005 0.000026 -0.007807 14 H -0.025128 -0.007807 0.000026 0.000005 -0.000155 0.005282 7 8 9 10 11 12 1 C -0.043447 0.003285 0.000731 0.003285 -0.043447 0.304235 2 C 0.005289 0.000809 0.004189 -0.037017 0.360404 -0.073226 3 C 0.000305 0.004230 -0.039313 0.366015 -0.035566 0.004474 4 C 0.004301 -0.039043 0.369395 -0.039043 0.004301 0.000606 5 C -0.035566 0.366015 -0.039313 0.004230 0.000305 0.004474 6 C 0.360404 -0.037017 0.004189 0.000809 0.005289 -0.073226 7 H 0.568100 -0.005124 -0.000153 0.000015 -0.000155 -0.006941 8 H -0.005124 0.553160 -0.004618 -0.000170 0.000015 -0.000113 9 H -0.000153 -0.004618 0.554851 -0.004618 -0.000153 0.000005 10 H 0.000015 -0.000170 -0.004618 0.553160 -0.005124 -0.000113 11 H -0.000155 0.000015 -0.000153 -0.005124 0.568100 -0.006941 12 N -0.006941 -0.000113 0.000005 -0.000113 -0.006941 7.028412 13 H 0.004991 -0.000008 0.000000 0.000003 -0.000098 0.319105 14 H -0.000098 0.000003 0.000000 -0.000008 0.004991 0.319105 13 14 1 C -0.025128 -0.025128 2 C 0.005282 -0.007807 3 C -0.000155 0.000026 4 C 0.000005 0.000005 5 C 0.000026 -0.000155 6 C -0.007807 0.005282 7 H 0.004991 -0.000098 8 H -0.000008 0.000003 9 H 0.000000 0.000000 10 H 0.000003 -0.000008 11 H -0.000098 0.004991 12 N 0.319105 0.319105 13 H 0.394523 -0.028054 14 H -0.028054 0.394523 Mulliken charges: 1 1 C 0.274080 2 C -0.194171 3 C -0.168037 4 C -0.172554 5 C -0.168037 6 C -0.194171 7 H 0.148079 8 H 0.158575 9 H 0.154807 10 H 0.158575 11 H 0.148079 12 N -0.819856 13 H 0.337315 14 H 0.337315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274080 2 C -0.046092 3 C -0.009461 4 C -0.017747 5 C -0.009461 6 C -0.046092 12 N -0.145226 Electronic spatial extent (au): = 683.0448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2163 Y= 1.1322 Z= 0.0000 Tot= 1.6617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7294 YY= -34.4415 ZZ= -35.9779 XY= 3.7257 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0131 YY= 4.2748 ZZ= 2.7384 XY= 3.7257 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0865 YYY= 14.5909 ZZZ= 0.0000 XYY= 10.8109 XXY= 2.7446 XXZ= 0.0000 XZZ= 0.7686 YZZ= 5.1920 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0174 YYYY= -489.6811 ZZZZ= -276.7233 XXXY= 1.2224 XXXZ= 0.0000 YYYX= 30.0101 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.8380 XXZZ= -63.6601 YYZZ= -119.9777 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0540 N-N= 2.716658427878D+02 E-N=-1.209922996544D+03 KE= 2.849674161410D+02 Symmetry A' KE= 2.022211803805D+02 Symmetry A" KE= 8.274623576050D+01 B after Tr= 0.001260 0.005519 0.000749 Rot= 1.000000 -0.000388 0.000000 0.000654 Ang= -0.09 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,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 N,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 Variables: B1=1.40028654 B2=1.38964547 B3=1.39266498 B4=1.39266498 B5=1.40028654 B6=1.0871857 B7=1.08613673 B8=1.0847193 B9=1.08613673 B10=1.0871857 B11=1.39778853 B12=1.01191633 B13=1.01191633 A1=120.40829637 A2=120.75668362 A3=118.93023945 A4=118.73971854 A5=119.32905229 A6=119.21297283 A7=120.53488027 A8=120.03027878 A9=119.32905229 A10=120.59893537 A11=114.24247618 A12=114.24247618 D1=0.00199897 D2=-0.07528379 D3=0.07114887 D4=179.59352289 D5=-179.90944391 D6=-179.92455779 D7=-179.98197497 D8=-179.59352289 D9=177.21535148 D10=156.2025405 D11=26.7065913 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C6H7N1\ZDANOVSKAIA\15-Jan-20 18\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\Aniline\\0,1\C,-0. 0004443196,-0.0035434912,-0.0002645332\C,-0.0013046834,-0.0033615719,1 .4000217326\C,1.1967469565,-0.0009031355,2.1041387325\C,2.417148268,0. 0014608876,1.4332208612\C,2.4203220168,-0.0002750588,0.0405605818\C,1. 2277583263,-0.0027306782,-0.6728119291\H,1.2396250534,-0.0095879048,-1 .7599112367\H,3.3618891221,0.0018148614,-0.5008634852\H,3.3501771537,0 .0046061783,1.9864506238\H,1.1734197461,0.0006914922,3.1900237634\H,-0 .9494340049,-0.0107115766,1.9319705201\N,-1.2016170052,-0.0644608195,- 0.7125046786\H,-1.14785395,0.3108925888,-1.6506912349\H,-1.9990919653, 0.3104556375,-0.215065235\\Version=EM64L-G09RevD.01\State=1-A'\HF=-287 .4685315\RMSD=5.640e-09\RMSF=4.595e-05\Dipole=-0.383928,0.4777435,-0.2 275003\Quadrupole=2.8889105,-5.2238623,2.3349518,-2.3689,0.5050532,-1. 4068217\PG=CS [SG(C2H1N1),X(C4H6)]\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 3 minutes 24.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 12:23:16 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200484/Gau-2454.chk" ------- Aniline ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0004480766,-0.0021226637,-0.0002663281 C,0,-0.0013084404,-0.0019407444,1.4000199377 C,0,1.1967431994,0.0005176921,2.1041369377 C,0,2.417144511,0.0028817152,1.4332190663 C,0,2.4203182598,0.0011457687,0.0405587869 C,0,1.2277545692,-0.0013098507,-0.672813724 H,0,1.2396212964,-0.0081670772,-1.7599130316 H,0,3.361885365,0.0032356889,-0.50086528 H,0,3.3501733966,0.0060270058,1.9864488289 H,0,1.1734159891,0.0021123197,3.1900219685 H,0,-0.9494377619,-0.0092907491,1.9319687253 N,0,-1.2016207622,-0.063039992,-0.7125064735 H,0,-1.147857707,0.3123134164,-1.6506930298 H,0,-1.9990957223,0.3118764651,-0.2150670299 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4003 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3978 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3896 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3927 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3927 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3896 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0119 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7397 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.5989 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.5989 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4083 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.3291 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.2618 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7567 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.213 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0303 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9302 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.5349 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5349 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7567 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.0303 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.213 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4083 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.3291 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.2618 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 114.2425 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 114.2425 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 111.1127 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.5935 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 177.2154 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -2.4493 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0711 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.5935 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -177.2154 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 2.4493 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 156.2025 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) 26.7066 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -26.7066 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -156.2025 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.002 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 179.9094 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 179.6635 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) -0.429 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0753 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 179.9246 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,5) -179.982 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,9) 0.0179 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0753 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 179.982 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) -179.9246 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,8) -0.0179 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.002 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -179.6635 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) -179.9094 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000448 -0.002123 -0.000266 2 6 0 -0.001308 -0.001941 1.400020 3 6 0 1.196743 0.000518 2.104137 4 6 0 2.417145 0.002882 1.433219 5 6 0 2.420318 0.001146 0.040559 6 6 0 1.227755 -0.001310 -0.672814 7 1 0 1.239621 -0.008167 -1.759913 8 1 0 3.361885 0.003236 -0.500865 9 1 0 3.350173 0.006027 1.986449 10 1 0 1.173416 0.002112 3.190022 11 1 0 -0.949438 -0.009291 1.931969 12 7 0 -1.201621 -0.063040 -0.712506 13 1 0 -1.147858 0.312313 -1.650693 14 1 0 -1.999096 0.311876 -0.215067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400287 0.000000 3 C 2.421113 1.389645 0.000000 4 C 2.810633 2.418686 1.392665 0.000000 5 C 2.421113 2.777124 2.399060 1.392665 0.000000 6 C 1.400287 2.409821 2.777124 2.418686 1.389645 7 H 2.152711 3.394867 3.864298 3.403348 2.153098 8 H 3.399399 3.863219 3.387312 2.152491 1.086137 9 H 3.895352 3.402410 2.156651 1.084719 2.156651 10 H 3.399399 2.141051 1.086137 2.152491 3.387312 11 H 2.152711 1.087186 2.153098 3.403348 3.864298 12 N 1.397789 2.430484 3.699955 4.207606 3.699955 13 H 2.034534 3.274169 4.437693 4.723929 3.960939 14 H 2.034534 2.588077 3.960939 4.723929 4.437693 6 7 8 9 10 6 C 0.000000 7 H 1.087186 0.000000 8 H 2.141051 2.467658 0.000000 9 H 3.402410 4.299984 2.487343 0.000000 10 H 3.863219 4.950388 4.290926 2.487343 0.000000 11 H 3.394867 4.292082 4.950388 4.299984 2.467658 12 N 2.430484 2.657016 4.568892 5.292255 4.568892 13 H 2.588077 2.411367 4.664270 5.792659 5.377458 14 H 3.274169 3.602536 5.377458 5.792659 4.664270 11 12 13 14 11 H 0.000000 12 N 2.657016 0.000000 13 H 3.602536 1.011916 0.000000 14 H 2.411367 1.011916 1.669020 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003907 0.934741 0.000000 2 6 0 -0.004671 0.221304 1.204910 3 6 0 -0.004671 -1.168331 1.199530 4 6 0 -0.003872 -1.875892 0.000000 5 6 0 -0.004671 -1.168331 -1.199530 6 6 0 -0.004671 0.221304 -1.204910 7 1 0 -0.010813 0.765553 -2.146041 8 1 0 -0.003773 -1.702095 -2.145463 9 1 0 -0.002645 -2.960611 0.000000 10 1 0 -0.003773 -1.702095 2.145463 11 1 0 -0.010813 0.765553 2.146041 12 7 0 -0.062355 2.331307 0.000000 13 1 0 0.313543 2.762894 -0.834510 14 1 0 0.313543 2.762894 0.834510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6409176 2.6018084 1.7836977 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.6658427878 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.85D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200484/Gau-2454.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (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. SCF Done: E(RM062X) = -287.468531540 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 7.83D-15 3.33D-09 XBig12= 6.56D+01 5.56D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.83D-15 3.33D-09 XBig12= 7.50D+00 6.53D-01. 30 vectors produced by pass 2 Test12= 7.83D-15 3.33D-09 XBig12= 1.59D-01 8.68D-02. 30 vectors produced by pass 3 Test12= 7.83D-15 3.33D-09 XBig12= 1.37D-03 5.31D-03. 30 vectors produced by pass 4 Test12= 7.83D-15 3.33D-09 XBig12= 8.87D-06 4.69D-04. 30 vectors produced by pass 5 Test12= 7.83D-15 3.33D-09 XBig12= 2.71D-08 2.07D-05. 22 vectors produced by pass 6 Test12= 7.83D-15 3.33D-09 XBig12= 6.96D-11 1.29D-06. 3 vectors produced by pass 7 Test12= 7.83D-15 3.33D-09 XBig12= 2.18D-13 8.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 205 with 30 vectors. Isotropic polarizability for W= 0.000000 63.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (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") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.75974 -10.58367 -10.54269 -10.54267 -10.53770 Alpha occ. eigenvalues -- -10.53770 -10.53258 -1.02073 -0.93100 -0.83189 Alpha occ. eigenvalues -- -0.81095 -0.68719 -0.67080 -0.59127 -0.57352 Alpha occ. eigenvalues -- -0.54159 -0.49112 -0.48309 -0.47570 -0.44743 Alpha occ. eigenvalues -- -0.40838 -0.39066 -0.36926 -0.29502 -0.24982 Alpha virt. eigenvalues -- 0.04440 0.05952 0.12876 0.14862 0.17157 Alpha virt. eigenvalues -- 0.21180 0.21626 0.22999 0.24409 0.24536 Alpha virt. eigenvalues -- 0.31108 0.35572 0.37055 0.39592 0.40627 Alpha virt. eigenvalues -- 0.51902 0.58382 0.59530 0.60018 0.62572 Alpha virt. eigenvalues -- 0.65196 0.65865 0.66100 0.66214 0.67740 Alpha virt. eigenvalues -- 0.67750 0.68926 0.72697 0.73766 0.77589 Alpha virt. eigenvalues -- 0.82235 0.86148 0.91113 0.91205 0.92303 Alpha virt. eigenvalues -- 0.93037 0.96584 0.97409 0.99426 1.00481 Alpha virt. eigenvalues -- 1.02943 1.03487 1.07521 1.09421 1.15479 Alpha virt. eigenvalues -- 1.17457 1.23019 1.24846 1.32421 1.37062 Alpha virt. eigenvalues -- 1.43427 1.49016 1.50243 1.54514 1.55484 Alpha virt. eigenvalues -- 1.57554 1.58053 1.80360 1.83550 1.89408 Alpha virt. eigenvalues -- 1.93210 1.94196 1.99230 2.02165 2.04608 Alpha virt. eigenvalues -- 2.11478 2.14108 2.14407 2.18876 2.23056 Alpha virt. eigenvalues -- 2.23690 2.30087 2.31882 2.35312 2.49907 Alpha virt. eigenvalues -- 2.50649 2.52555 2.61321 2.62078 2.70489 Alpha virt. eigenvalues -- 2.75785 2.77121 2.77321 2.85655 2.90960 Alpha virt. eigenvalues -- 3.10790 3.43963 3.87476 4.12419 4.15670 Alpha virt. eigenvalues -- 4.16906 4.36852 4.39889 4.72999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495077 0.563420 -0.016818 -0.036749 -0.016818 0.563420 2 C 0.563420 4.963625 0.557052 -0.049091 -0.042755 -0.056004 3 C -0.016818 0.557052 4.839653 0.561635 -0.030748 -0.042755 4 C -0.036749 -0.049091 0.561635 4.883688 0.561635 -0.049091 5 C -0.016818 -0.042755 -0.030748 0.561635 4.839653 0.557052 6 C 0.563420 -0.056004 -0.042755 -0.049091 0.557052 4.963625 7 H -0.043447 0.005289 0.000305 0.004301 -0.035566 0.360404 8 H 0.003285 0.000809 0.004230 -0.039043 0.366015 -0.037017 9 H 0.000731 0.004189 -0.039313 0.369395 -0.039313 0.004189 10 H 0.003285 -0.037017 0.366015 -0.039043 0.004230 0.000809 11 H -0.043447 0.360404 -0.035566 0.004301 0.000305 0.005289 12 N 0.304235 -0.073226 0.004474 0.000606 0.004474 -0.073226 13 H -0.025128 0.005282 -0.000155 0.000005 0.000026 -0.007807 14 H -0.025128 -0.007807 0.000026 0.000005 -0.000155 0.005282 7 8 9 10 11 12 1 C -0.043447 0.003285 0.000731 0.003285 -0.043447 0.304235 2 C 0.005289 0.000809 0.004189 -0.037017 0.360404 -0.073226 3 C 0.000305 0.004230 -0.039313 0.366015 -0.035566 0.004474 4 C 0.004301 -0.039043 0.369395 -0.039043 0.004301 0.000606 5 C -0.035566 0.366015 -0.039313 0.004230 0.000305 0.004474 6 C 0.360404 -0.037017 0.004189 0.000809 0.005289 -0.073226 7 H 0.568100 -0.005124 -0.000153 0.000015 -0.000155 -0.006941 8 H -0.005124 0.553160 -0.004618 -0.000170 0.000015 -0.000113 9 H -0.000153 -0.004618 0.554851 -0.004618 -0.000153 0.000005 10 H 0.000015 -0.000170 -0.004618 0.553160 -0.005124 -0.000113 11 H -0.000155 0.000015 -0.000153 -0.005124 0.568100 -0.006941 12 N -0.006941 -0.000113 0.000005 -0.000113 -0.006941 7.028412 13 H 0.004991 -0.000008 0.000000 0.000003 -0.000098 0.319105 14 H -0.000098 0.000003 0.000000 -0.000008 0.004991 0.319105 13 14 1 C -0.025128 -0.025128 2 C 0.005282 -0.007807 3 C -0.000155 0.000026 4 C 0.000005 0.000005 5 C 0.000026 -0.000155 6 C -0.007807 0.005282 7 H 0.004991 -0.000098 8 H -0.000008 0.000003 9 H 0.000000 0.000000 10 H 0.000003 -0.000008 11 H -0.000098 0.004991 12 N 0.319105 0.319105 13 H 0.394523 -0.028054 14 H -0.028054 0.394523 Mulliken charges: 1 1 C 0.274081 2 C -0.194171 3 C -0.168037 4 C -0.172554 5 C -0.168037 6 C -0.194171 7 H 0.148079 8 H 0.158575 9 H 0.154807 10 H 0.158575 11 H 0.148079 12 N -0.819856 13 H 0.337315 14 H 0.337315 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274081 2 C -0.046092 3 C -0.009461 4 C -0.017747 5 C -0.009461 6 C -0.046092 12 N -0.145226 APT charges: 1 1 C 0.514715 2 C -0.157694 3 C 0.083745 4 C -0.177931 5 C 0.083745 6 C -0.157694 7 H 0.022835 8 H 0.025944 9 H 0.028860 10 H 0.025944 11 H 0.022835 12 N -0.704963 13 H 0.194830 14 H 0.194830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.514715 2 C -0.134859 3 C 0.109689 4 C -0.149072 5 C 0.109689 6 C -0.134859 12 N -0.315302 Electronic spatial extent (au): = 683.0448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2163 Y= 1.1322 Z= 0.0000 Tot= 1.6617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7294 YY= -34.4415 ZZ= -35.9779 XY= 3.7257 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0131 YY= 4.2748 ZZ= 2.7384 XY= 3.7257 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0865 YYY= 14.5908 ZZZ= 0.0000 XYY= 10.8109 XXY= 2.7446 XXZ= 0.0000 XZZ= 0.7686 YZZ= 5.1920 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0174 YYYY= -489.6812 ZZZZ= -276.7233 XXXY= 1.2224 XXXZ= 0.0000 YYYX= 30.0101 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.8380 XXZZ= -63.6601 YYZZ= -119.9778 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0540 N-N= 2.716658427878D+02 E-N=-1.209922994067D+03 KE= 2.849674154540D+02 Symmetry A' KE= 2.022211798641D+02 Symmetry A" KE= 8.274623558996D+01 Exact polarizability: 24.593 0.827 89.306 0.000 0.000 75.110 Approx polarizability: 32.682 -0.017 113.400 0.000 0.000 99.853 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -26.4258 -0.0005 0.0003 0.0009 15.8318 28.3299 Low frequencies --- 227.7556 292.4734 382.5284 Diagonal vibrational polarizability: 14.8911338 21.9879548 8.2210359 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- 227.7555 292.4491 382.5284 Red. masses -- 3.6293 1.0470 2.8968 Frc consts -- 0.1109 0.0528 0.2497 IR Inten -- 5.2965 24.1242 0.3342 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 2 6 0.23 0.00 0.00 0.03 0.00 0.00 0.00 -0.05 0.15 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 -0.02 4 6 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.02 6 6 0.23 0.00 0.00 -0.03 0.00 0.00 0.00 0.05 0.15 7 1 0.31 0.00 0.00 -0.09 0.00 0.00 -0.03 0.16 0.21 8 1 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 0.18 -0.08 9 1 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 10 1 -0.05 0.00 0.00 0.02 0.00 0.00 -0.01 -0.18 -0.08 11 1 0.31 0.00 0.00 0.09 0.00 0.00 0.03 -0.16 0.21 12 7 -0.24 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 13 1 -0.38 0.10 0.00 0.65 0.01 0.26 0.05 -0.36 -0.41 14 1 -0.38 0.10 0.00 -0.65 -0.01 0.26 -0.05 0.36 -0.41 4 5 6 A" A' A' Frequencies -- 419.3298 510.0096 536.1959 Red. masses -- 2.9979 2.4156 6.3453 Frc consts -- 0.3106 0.3702 1.0749 IR Inten -- 0.4311 48.5963 1.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.26 -0.01 0.00 -0.05 -0.26 0.00 2 6 0.21 0.00 0.00 0.00 0.00 0.01 -0.01 0.06 0.17 3 6 -0.21 0.00 0.00 -0.12 0.01 0.01 0.02 0.12 0.15 4 6 0.00 0.00 0.00 0.17 0.02 0.00 -0.03 0.34 0.00 5 6 0.21 0.00 0.00 -0.12 0.01 -0.01 0.02 0.12 -0.15 6 6 -0.21 0.00 0.00 0.00 0.00 -0.01 -0.01 0.06 -0.17 7 1 -0.42 0.00 -0.01 -0.34 0.02 0.00 0.05 0.28 -0.03 8 1 0.47 0.00 0.00 -0.45 0.00 0.00 0.09 -0.07 -0.04 9 1 0.00 0.00 0.00 0.18 0.02 0.00 -0.02 0.34 0.00 10 1 -0.47 0.00 0.00 -0.45 0.00 0.00 0.09 -0.07 0.04 11 1 0.42 0.00 -0.01 -0.34 0.02 0.00 0.05 0.28 0.03 12 7 0.00 0.00 0.01 -0.03 -0.05 0.00 0.03 -0.37 0.00 13 1 -0.12 0.01 -0.03 -0.29 0.13 -0.02 -0.07 -0.33 -0.01 14 1 0.12 -0.01 -0.03 -0.29 0.13 0.02 -0.07 -0.33 0.01 7 8 9 A" A' A' Frequencies -- 632.2579 646.2608 708.4794 Red. masses -- 6.3016 1.3882 2.0200 Frc consts -- 1.4842 0.3416 0.5974 IR Inten -- 0.2661 317.3728 12.4855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.02 -0.03 0.00 0.12 0.00 0.00 2 6 0.00 0.24 0.19 0.04 0.00 0.01 -0.08 0.00 0.00 3 6 0.00 0.26 -0.24 -0.02 -0.01 0.02 0.16 0.00 0.00 4 6 0.00 0.00 -0.13 0.04 0.03 0.00 -0.12 0.00 0.00 5 6 0.00 -0.26 -0.24 -0.02 -0.01 -0.02 0.16 0.00 0.00 6 6 0.00 -0.24 0.19 0.04 0.00 -0.01 -0.08 0.00 0.00 7 1 0.00 -0.11 0.26 -0.08 0.02 0.01 -0.54 0.00 0.01 8 1 0.00 -0.13 -0.32 -0.16 -0.03 -0.01 -0.08 0.00 0.00 9 1 0.00 0.00 0.31 -0.04 0.03 0.00 -0.56 0.00 0.00 10 1 0.00 0.13 -0.32 -0.16 -0.03 0.01 -0.08 0.00 0.00 11 1 0.00 0.11 0.26 -0.08 0.02 -0.01 -0.54 0.00 -0.01 12 7 0.00 0.00 0.07 -0.13 0.06 0.00 -0.01 0.01 0.00 13 1 0.01 0.04 0.10 0.59 -0.30 0.11 0.04 0.00 0.02 14 1 -0.01 -0.04 0.10 0.59 -0.30 -0.11 0.04 0.00 -0.02 10 11 12 A' A" A' Frequencies -- 773.0435 842.0593 845.1717 Red. masses -- 1.7808 1.2576 4.0506 Frc consts -- 0.6270 0.5254 1.7047 IR Inten -- 90.1162 0.1226 3.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 2 6 -0.08 -0.01 0.01 -0.09 0.00 0.00 -0.01 -0.08 0.14 3 6 -0.02 -0.01 0.02 -0.06 0.00 0.00 0.01 -0.14 0.21 4 6 -0.11 0.01 0.00 0.00 0.00 0.00 0.03 0.14 0.00 5 6 -0.02 -0.01 -0.02 0.06 0.00 0.00 0.01 -0.14 -0.21 6 6 -0.08 -0.01 -0.01 0.09 0.00 0.00 -0.01 -0.08 -0.14 7 1 0.10 0.00 0.00 -0.59 0.00 0.00 0.09 -0.04 -0.13 8 1 0.49 -0.03 -0.01 -0.38 -0.01 0.00 -0.06 -0.39 -0.08 9 1 0.65 0.02 0.00 0.00 0.00 0.01 -0.17 0.14 0.00 10 1 0.49 -0.03 0.01 0.38 0.01 0.00 -0.06 -0.39 0.08 11 1 0.10 0.00 0.00 0.59 0.00 0.00 0.09 -0.04 0.13 12 7 -0.06 0.03 0.00 0.00 0.00 0.01 0.04 0.24 0.00 13 1 0.09 -0.01 0.04 -0.04 -0.01 -0.02 -0.16 0.36 -0.02 14 1 0.09 -0.01 -0.04 0.04 0.01 -0.02 -0.16 0.36 0.02 13 14 15 A' A" A' Frequencies -- 899.5227 971.7203 997.9888 Red. masses -- 1.4918 1.3389 1.2508 Frc consts -- 0.7112 0.7449 0.7340 IR Inten -- 11.5542 0.0002 0.2389 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.11 0.00 -0.01 0.07 0.00 0.00 -0.03 0.00 0.00 3 6 0.01 0.01 -0.01 -0.10 0.00 0.00 0.08 0.00 0.00 4 6 0.09 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 5 6 0.01 0.01 0.01 0.10 0.00 0.00 0.08 0.00 0.00 6 6 -0.11 0.00 0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 7 1 0.55 0.00 0.00 0.37 -0.01 0.00 0.24 -0.01 -0.01 8 1 -0.04 0.02 0.01 -0.59 0.01 0.00 -0.54 0.00 0.00 9 1 -0.58 0.00 0.00 0.00 0.00 -0.01 0.54 0.00 0.00 10 1 -0.04 0.02 -0.01 0.59 -0.01 0.00 -0.54 0.00 0.00 11 1 0.55 0.00 0.00 -0.37 0.01 0.00 0.24 -0.01 0.01 12 7 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.04 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 16 17 18 A' A' A" Frequencies -- 1016.2597 1072.9430 1090.0066 Red. masses -- 5.4554 2.0703 1.5203 Frc consts -- 3.3196 1.4042 1.0643 IR Inten -- 0.2449 1.9579 1.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 2 6 0.00 0.14 0.36 0.00 -0.07 0.02 0.00 0.06 0.08 3 6 0.00 0.03 -0.10 0.00 0.02 -0.16 0.00 -0.04 0.05 4 6 0.00 -0.30 0.00 0.00 0.18 0.00 0.00 0.00 -0.07 5 6 0.00 0.03 0.10 0.00 0.02 0.16 0.00 0.04 0.05 6 6 0.00 0.14 -0.36 0.00 -0.07 -0.02 0.00 -0.06 0.08 7 1 0.00 -0.01 -0.46 -0.01 -0.39 -0.20 -0.02 -0.20 0.01 8 1 0.02 -0.10 0.16 0.01 -0.32 0.37 0.00 0.24 -0.05 9 1 -0.02 -0.30 0.00 0.00 0.20 0.00 0.00 0.00 -0.41 10 1 0.02 -0.10 -0.16 0.01 -0.32 -0.37 0.00 -0.24 -0.05 11 1 0.00 -0.01 0.46 -0.01 -0.39 0.20 0.02 0.20 0.01 12 7 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.07 13 1 0.06 0.00 0.02 0.00 0.02 0.00 -0.10 0.51 0.15 14 1 0.06 0.00 -0.02 0.00 0.02 0.00 0.10 -0.51 0.15 19 20 21 A" A" A' Frequencies -- 1149.1282 1185.1389 1209.9775 Red. masses -- 1.2265 1.0928 1.1081 Frc consts -- 0.9543 0.9043 0.9559 IR Inten -- 4.6803 1.4256 6.9617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.04 -0.02 3 6 0.00 0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.03 4 6 0.00 0.00 0.03 0.00 0.00 0.06 0.00 -0.01 0.00 5 6 0.00 -0.03 -0.02 0.00 0.04 -0.02 0.00 -0.03 0.03 6 6 0.00 0.07 0.01 0.00 0.00 -0.01 0.00 0.04 0.02 7 1 0.00 0.44 0.23 0.00 -0.12 -0.08 0.01 0.44 0.25 8 1 0.00 -0.15 0.05 0.00 0.41 -0.24 0.00 -0.41 0.25 9 1 0.00 0.00 0.32 0.00 0.00 0.70 0.00 -0.01 0.00 10 1 0.00 0.15 0.05 0.00 -0.41 -0.24 0.00 -0.41 -0.25 11 1 0.00 -0.44 0.23 0.00 0.12 -0.08 0.01 0.44 -0.25 12 7 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.08 0.39 0.10 -0.01 0.06 0.01 -0.01 0.03 0.01 14 1 0.08 -0.39 0.10 0.01 -0.06 0.01 -0.01 0.03 -0.01 22 23 24 A' A" A" Frequencies -- 1330.9861 1370.5431 1372.9017 Red. masses -- 2.9971 1.3489 4.6862 Frc consts -- 3.1283 1.4928 5.2041 IR Inten -- 49.8101 0.3693 9.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.32 0.00 0.00 0.00 0.04 0.00 0.00 0.29 2 6 0.00 0.09 -0.04 0.00 -0.08 0.05 0.00 0.17 -0.10 3 6 0.00 -0.06 0.09 0.00 -0.01 -0.02 0.00 -0.21 -0.13 4 6 0.00 -0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.22 5 6 0.00 -0.06 -0.09 0.00 0.01 -0.02 0.00 0.21 -0.13 6 6 0.00 0.09 0.04 0.00 0.08 0.05 0.00 -0.17 -0.10 7 1 0.00 -0.30 -0.21 -0.01 -0.42 -0.24 0.00 -0.05 -0.03 8 1 0.00 -0.40 0.09 0.00 -0.35 0.19 0.00 -0.34 0.18 9 1 0.00 -0.03 0.00 0.00 0.00 0.40 0.00 0.00 -0.16 10 1 0.00 -0.40 -0.09 0.00 0.35 0.19 0.00 0.34 0.18 11 1 0.00 -0.30 0.21 0.01 0.42 -0.24 0.00 0.05 -0.03 12 7 -0.01 -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 -0.06 13 1 0.03 -0.33 -0.05 -0.02 0.13 0.03 -0.10 0.38 0.10 14 1 0.03 -0.33 0.05 0.02 -0.13 0.03 0.10 -0.38 0.10 25 26 27 A" A' A' Frequencies -- 1533.6423 1566.2537 1687.1489 Red. masses -- 2.5178 2.5707 1.3037 Frc consts -- 3.4891 3.7156 2.1865 IR Inten -- 2.6817 66.8875 24.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.01 0.20 0.00 0.02 0.01 0.00 2 6 0.00 -0.13 -0.03 0.00 -0.07 0.10 0.00 -0.06 0.01 3 6 0.00 0.15 -0.03 0.00 -0.13 -0.11 0.00 0.06 0.02 4 6 0.00 0.00 0.16 0.00 0.12 0.00 0.00 -0.03 0.00 5 6 0.00 -0.15 -0.03 0.00 -0.13 0.11 0.00 0.06 -0.02 6 6 0.00 0.13 -0.03 0.00 -0.07 -0.10 0.00 -0.06 -0.01 7 1 0.00 -0.20 -0.25 0.00 0.41 0.15 0.00 0.06 0.05 8 1 0.00 0.20 -0.26 0.00 0.42 -0.19 0.00 -0.05 0.05 9 1 0.00 0.00 -0.60 0.00 0.14 0.00 0.00 -0.04 0.00 10 1 0.00 -0.20 -0.26 0.00 0.42 0.19 0.00 -0.05 -0.05 11 1 0.00 0.20 -0.25 0.00 0.41 -0.15 0.00 0.06 -0.05 12 7 0.00 0.00 -0.05 -0.01 -0.05 0.00 0.02 0.09 0.00 13 1 -0.04 0.20 0.04 0.01 -0.15 -0.04 -0.22 -0.51 -0.40 14 1 0.04 -0.20 0.04 0.01 -0.15 0.04 -0.22 -0.51 0.40 28 29 30 A" A' A' Frequencies -- 1690.5862 1716.0194 3195.1899 Red. masses -- 6.2294 3.7946 1.0864 Frc consts -- 10.4899 6.5835 6.5346 IR Inten -- 5.0473 133.9995 13.8036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.37 -0.01 0.20 0.00 0.00 0.00 0.00 2 6 0.00 0.08 -0.20 0.00 -0.22 0.06 0.00 0.02 0.04 3 6 0.00 0.09 0.21 0.00 0.20 0.06 0.00 0.01 -0.03 4 6 0.00 0.00 -0.36 0.00 -0.10 0.00 0.00 -0.02 0.00 5 6 0.00 -0.09 0.21 0.00 0.20 -0.06 0.00 0.01 0.03 6 6 0.00 -0.08 -0.20 0.00 -0.22 -0.06 0.00 0.02 -0.04 7 1 0.00 0.25 -0.03 0.00 0.18 0.18 0.00 -0.28 0.50 8 1 0.00 0.26 0.03 0.00 -0.16 0.16 0.00 -0.19 -0.33 9 1 0.00 0.00 0.39 0.00 -0.11 0.00 0.00 0.19 0.00 10 1 0.00 -0.26 0.03 0.00 -0.16 -0.16 0.00 -0.19 0.33 11 1 0.00 -0.25 -0.03 0.00 0.18 -0.18 0.00 -0.28 -0.50 12 7 0.00 0.00 -0.05 -0.02 -0.10 0.00 0.00 0.00 0.00 13 1 -0.05 0.23 0.05 0.20 0.34 0.31 0.00 0.00 0.00 14 1 0.05 -0.23 0.05 0.20 0.34 -0.31 0.00 0.00 0.00 31 32 33 A" A' A" Frequencies -- 3196.7877 3211.1975 3215.9539 Red. masses -- 1.0888 1.0911 1.0952 Frc consts -- 6.5556 6.6287 6.6738 IR Inten -- 2.5976 2.5131 27.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.05 0.00 -0.02 -0.03 0.00 0.02 0.02 3 6 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.05 4 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 0.03 0.05 6 6 0.00 -0.03 0.05 0.00 -0.02 0.03 0.00 -0.02 0.02 7 1 0.00 0.32 -0.56 0.00 0.19 -0.34 0.00 0.15 -0.25 8 1 0.00 0.14 0.26 0.00 -0.23 -0.39 0.00 -0.32 -0.56 9 1 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.00 0.01 10 1 0.00 -0.14 0.26 0.00 -0.23 0.39 0.00 0.32 -0.56 11 1 0.00 -0.32 -0.56 0.00 0.19 0.34 0.00 -0.15 -0.25 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A" Frequencies -- 3232.7479 3583.3378 3684.4183 Red. masses -- 1.0983 1.0485 1.0979 Frc consts -- 6.7624 7.9325 8.7809 IR Inten -- 10.7222 17.7518 13.3272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.18 0.33 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.18 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 0.08 13 1 0.00 0.00 0.00 -0.24 -0.30 0.59 0.26 0.30 -0.58 14 1 0.00 0.00 0.00 -0.24 -0.30 -0.59 -0.26 -0.30 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.937525 693.648786 1011.797682 X -0.000723 0.000000 1.000000 Y 1.000000 0.000000 0.000723 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27072 0.12487 0.08560 Rotational constants (GHZ): 5.64092 2.60181 1.78370 Zero-point vibrational energy 311004.8 (Joules/Mol) 74.33193 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 327.69 420.77 550.37 603.32 733.79 (Kelvin) 771.47 909.68 929.82 1019.34 1112.24 1211.53 1216.01 1294.21 1398.09 1435.88 1462.17 1543.72 1568.27 1653.34 1705.15 1740.89 1914.99 1971.90 1975.30 2206.57 2253.49 2427.43 2432.37 2468.97 4597.16 4599.46 4620.19 4627.03 4651.20 5155.62 5301.05 Zero-point correction= 0.118455 (Hartree/Particle) Thermal correction to Energy= 0.124194 Thermal correction to Enthalpy= 0.125138 Thermal correction to Gibbs Free Energy= 0.089340 Sum of electronic and zero-point Energies= -287.350076 Sum of electronic and thermal Energies= -287.344338 Sum of electronic and thermal Enthalpies= -287.343393 Sum of electronic and thermal Free Energies= -287.379192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.933 22.853 75.344 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.909 Vibrational 76.155 16.891 8.931 Vibration 1 0.651 1.799 1.897 Vibration 2 0.688 1.688 1.460 Vibration 3 0.752 1.507 1.029 Vibration 4 0.782 1.428 0.894 Vibration 5 0.865 1.228 0.634 Vibration 6 0.891 1.170 0.574 Q Log10(Q) Ln(Q) Total Bot 0.806617D-41 -41.093332 -94.620895 Total V=0 0.246766D+14 13.392285 30.836875 Vib (Bot) 0.134768D-53 -53.870413 -124.041209 Vib (Bot) 1 0.865625D+00 -0.062670 -0.144303 Vib (Bot) 2 0.653027D+00 -0.185069 -0.426137 Vib (Bot) 3 0.471822D+00 -0.326222 -0.751153 Vib (Bot) 4 0.418953D+00 -0.377835 -0.869998 Vib (Bot) 5 0.319381D+00 -0.495691 -1.141370 Vib (Bot) 6 0.296541D+00 -0.527915 -1.215568 Vib (V=0) 0.412292D+01 0.615204 1.416561 Vib (V=0) 1 0.149965D+01 0.175991 0.405234 Vib (V=0) 2 0.132246D+01 0.121383 0.279495 Vib (V=0) 3 0.118747D+01 0.074623 0.171826 Vib (V=0) 4 0.115232D+01 0.061573 0.141777 Vib (V=0) 5 0.109330D+01 0.038739 0.089200 Vib (V=0) 6 0.108132D+01 0.033956 0.078186 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352846D+08 7.547585 17.378956 Rotational 0.169627D+06 5.229496 12.041359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094052 -0.000053050 -0.000055783 2 6 0.000111006 0.000013005 0.000019984 3 6 -0.000054776 0.000006543 -0.000059453 4 6 -0.000025730 -0.000007290 -0.000015259 5 6 -0.000078446 0.000006531 -0.000019535 6 6 0.000070786 0.000012984 0.000087816 7 1 -0.000013768 -0.000002562 -0.000041641 8 1 0.000026459 0.000001741 -0.000012850 9 1 0.000021076 0.000002470 0.000012497 10 1 0.000001419 0.000001729 0.000029381 11 1 -0.000043140 -0.000002577 0.000007896 12 7 0.000132745 -0.000024749 0.000078702 13 1 -0.000019131 0.000022616 -0.000028793 14 1 -0.000034448 0.000022608 -0.000002962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132745 RMS 0.000045956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093273 RMS 0.000021063 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00460 0.01635 0.01739 0.01796 0.02032 Eigenvalues --- 0.02233 0.02281 0.02510 0.02782 0.02822 Eigenvalues --- 0.03007 0.10938 0.11427 0.11708 0.12294 Eigenvalues --- 0.12741 0.13902 0.14897 0.18248 0.19011 Eigenvalues --- 0.19725 0.21598 0.31275 0.36017 0.36220 Eigenvalues --- 0.36396 0.36425 0.36756 0.39650 0.43959 Eigenvalues --- 0.46712 0.47294 0.47404 0.49394 0.50103 Eigenvalues --- 0.54128 Angle between quadratic step and forces= 51.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010624 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 0.00000 0.00000 0.00002 0.00002 2.64618 R2 2.64616 0.00000 0.00000 0.00002 0.00002 2.64618 R3 2.64144 -0.00009 0.00000 -0.00026 -0.00026 2.64117 R4 2.62605 -0.00006 0.00000 -0.00014 -0.00014 2.62591 R5 2.05448 0.00004 0.00000 0.00012 0.00012 2.05461 R6 2.63176 0.00000 0.00000 0.00000 0.00000 2.63176 R7 2.05250 0.00003 0.00000 0.00008 0.00008 2.05258 R8 2.63176 0.00000 0.00000 0.00000 0.00000 2.63176 R9 2.04982 0.00002 0.00000 0.00007 0.00007 2.04989 R10 2.62605 -0.00006 0.00000 -0.00014 -0.00014 2.62591 R11 2.05250 0.00003 0.00000 0.00008 0.00008 2.05258 R12 2.05448 0.00004 0.00000 0.00012 0.00012 2.05461 R13 1.91224 0.00003 0.00000 0.00008 0.00008 1.91232 R14 1.91224 0.00003 0.00000 0.00008 0.00008 1.91232 A1 2.07240 -0.00001 0.00000 -0.00007 -0.00007 2.07233 A2 2.10485 0.00000 0.00000 0.00004 0.00004 2.10489 A3 2.10485 0.00000 0.00000 0.00004 0.00004 2.10489 A4 2.10152 0.00001 0.00000 0.00005 0.00005 2.10157 A5 2.08268 -0.00002 0.00000 -0.00016 -0.00016 2.08252 A6 2.09896 0.00001 0.00000 0.00012 0.00012 2.09908 A7 2.10760 0.00000 0.00000 -0.00001 -0.00001 2.10759 A8 2.08066 0.00000 0.00000 0.00004 0.00004 2.08070 A9 2.09492 0.00000 0.00000 -0.00003 -0.00003 2.09490 A10 2.07572 0.00000 0.00000 0.00000 0.00000 2.07573 A11 2.10373 0.00000 0.00000 0.00000 0.00000 2.10373 A12 2.10373 0.00000 0.00000 0.00000 0.00000 2.10373 A13 2.10760 0.00000 0.00000 -0.00001 -0.00001 2.10759 A14 2.09492 0.00000 0.00000 -0.00003 -0.00003 2.09490 A15 2.08066 0.00000 0.00000 0.00004 0.00004 2.08070 A16 2.10152 0.00001 0.00000 0.00005 0.00005 2.10157 A17 2.08268 -0.00002 0.00000 -0.00016 -0.00016 2.08252 A18 2.09896 0.00001 0.00000 0.00012 0.00012 2.09908 A19 1.99391 0.00002 0.00000 0.00013 0.00013 1.99404 A20 1.99391 0.00002 0.00000 0.00013 0.00013 1.99404 A21 1.93928 -0.00003 0.00000 -0.00025 -0.00025 1.93903 D1 0.00124 0.00000 0.00000 -0.00015 -0.00015 0.00110 D2 -3.13450 0.00000 0.00000 -0.00011 -0.00011 -3.13461 D3 3.09299 0.00001 0.00000 0.00028 0.00028 3.09327 D4 -0.04275 0.00001 0.00000 0.00031 0.00031 -0.04244 D5 -0.00124 0.00000 0.00000 0.00015 0.00015 -0.00110 D6 3.13450 0.00000 0.00000 0.00011 0.00011 3.13461 D7 -3.09299 -0.00001 0.00000 -0.00028 -0.00028 -3.09327 D8 0.04275 -0.00001 0.00000 -0.00031 -0.00031 0.04244 D9 2.72625 -0.00001 0.00000 -0.00027 -0.00027 2.72598 D10 0.46612 0.00000 0.00000 -0.00016 -0.00016 0.46596 D11 -0.46612 0.00000 0.00000 0.00016 0.00016 -0.46596 D12 -2.72625 0.00001 0.00000 0.00027 0.00027 -2.72598 D13 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D14 3.14001 0.00000 0.00000 0.00002 0.00002 3.14003 D15 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D16 -0.00749 0.00000 0.00000 -0.00002 -0.00002 -0.00750 D17 -0.00131 0.00000 0.00000 0.00009 0.00009 -0.00123 D18 3.14028 0.00000 0.00000 -0.00002 -0.00002 3.14025 D19 -3.14128 0.00000 0.00000 0.00010 0.00010 -3.14118 D20 0.00031 0.00000 0.00000 -0.00001 -0.00001 0.00030 D21 0.00131 0.00000 0.00000 -0.00009 -0.00009 0.00123 D22 3.14128 0.00000 0.00000 -0.00010 -0.00010 3.14118 D23 -3.14028 0.00000 0.00000 0.00002 0.00002 -3.14025 D24 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D25 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D26 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D27 -3.14001 0.00000 0.00000 -0.00002 -0.00002 -3.14003 D28 0.00749 0.00000 0.00000 0.00002 0.00002 0.00750 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-5.189788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4003 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3978 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3896 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3927 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3927 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0847 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3896 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0119 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7397 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.5989 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.5989 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4083 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3291 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.2618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7567 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.213 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0303 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9302 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.5349 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5349 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.7567 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.0303 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.213 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4083 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3291 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.2618 -DE/DX = 0.0 ! ! A19 A(1,12,13) 114.2425 -DE/DX = 0.0 ! ! A20 A(1,12,14) 114.2425 -DE/DX = 0.0 ! ! A21 A(13,12,14) 111.1127 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0711 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.5935 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 177.2154 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -2.4493 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0711 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.5935 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -177.2154 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 2.4493 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 156.2025 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 26.7066 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -26.7066 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -156.2025 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.9094 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 179.6635 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -0.429 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -0.0753 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 179.9246 -DE/DX = 0.0 ! ! D19 D(10,3,4,5) -179.982 -DE/DX = 0.0 ! ! D20 D(10,3,4,9) 0.0179 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0753 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 179.982 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -179.9246 -DE/DX = 0.0 ! ! D24 D(9,4,5,8) -0.0179 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.002 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -179.6635 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) -179.9094 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 43.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 12:23:41 2018.