Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/475090/Gau-11345.inp" -scrdir="/scratch/webmo-13362/475090/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11346. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Apr-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------------------------- C8H10NBr 4'-bromo-N,N-dimethylaniline ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 11 B13 10 A12 9 D11 0 Br 10 B14 11 A13 12 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.46057 B2 1.46057 B3 1.11365 B4 1.11401 B5 1.11511 B6 1.40851 B7 1.35468 B8 1.34097 B9 1.3391 B10 1.3391 B11 1.35468 B12 1.10049 B13 1.10449 B14 1.89102 B15 1.10449 B16 1.10049 B17 1.11365 B18 1.11511 B19 1.11401 A1 111.54429 A2 112.327 A3 110.93703 A4 110.83005 A5 115.57589 A6 122.74489 A7 123.19749 A8 120.16758 A9 118.52824 A10 114.45975 A11 121.54598 A12 120.56128 A13 120.7234 A14 120.56128 A15 115.23455 A16 112.327 A17 110.83005 A18 110.93703 D1 -159.55223 D2 -43.70508 D3 76.04356 D4 134.70898 D5 24.9266 D6 -177.96856 D7 -4.46192 D8 3.91513 D9 4.55184 D10 177.23566 D11 178.24526 D12 177.88929 D13 -178.24526 D14 177.2221 D15 159.55223 D16 -76.04356 D17 43.70508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 estimate D2E/DX2 ! ! R2 R(1,18) 1.1137 estimate D2E/DX2 ! ! R3 R(1,19) 1.1151 estimate D2E/DX2 ! ! R4 R(1,20) 1.114 estimate D2E/DX2 ! ! R5 R(2,3) 1.4606 estimate D2E/DX2 ! ! R6 R(2,7) 1.4085 estimate D2E/DX2 ! ! R7 R(3,4) 1.1137 estimate D2E/DX2 ! ! R8 R(3,5) 1.114 estimate D2E/DX2 ! ! R9 R(3,6) 1.1151 estimate D2E/DX2 ! ! R10 R(7,8) 1.3547 estimate D2E/DX2 ! ! R11 R(7,12) 1.3547 estimate D2E/DX2 ! ! R12 R(8,9) 1.341 estimate D2E/DX2 ! ! R13 R(8,17) 1.1005 estimate D2E/DX2 ! ! R14 R(9,10) 1.3391 estimate D2E/DX2 ! ! R15 R(9,16) 1.1045 estimate D2E/DX2 ! ! R16 R(10,11) 1.3391 estimate D2E/DX2 ! ! R17 R(10,15) 1.891 estimate D2E/DX2 ! ! R18 R(11,12) 1.341 estimate D2E/DX2 ! ! R19 R(11,14) 1.1045 estimate D2E/DX2 ! ! R20 R(12,13) 1.1005 estimate D2E/DX2 ! ! A1 A(2,1,18) 112.327 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.83 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.937 estimate D2E/DX2 ! ! A4 A(18,1,19) 110.6965 estimate D2E/DX2 ! ! A5 A(18,1,20) 103.9402 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.8228 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5443 estimate D2E/DX2 ! ! A8 A(1,2,7) 115.5759 estimate D2E/DX2 ! ! A9 A(3,2,7) 115.5759 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.327 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.937 estimate D2E/DX2 ! ! A12 A(2,3,6) 110.83 estimate D2E/DX2 ! ! A13 A(4,3,5) 103.9402 estimate D2E/DX2 ! ! A14 A(4,3,6) 110.6965 estimate D2E/DX2 ! ! A15 A(5,3,6) 107.8228 estimate D2E/DX2 ! ! A16 A(2,7,8) 122.7449 estimate D2E/DX2 ! ! A17 A(2,7,12) 122.7449 estimate D2E/DX2 ! ! A18 A(8,7,12) 114.4598 estimate D2E/DX2 ! ! A19 A(7,8,9) 123.1975 estimate D2E/DX2 ! ! A20 A(7,8,17) 121.546 estimate D2E/DX2 ! ! A21 A(9,8,17) 115.2346 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.1676 estimate D2E/DX2 ! ! A23 A(8,9,16) 119.2364 estimate D2E/DX2 ! ! A24 A(10,9,16) 120.5613 estimate D2E/DX2 ! ! A25 A(9,10,11) 118.5282 estimate D2E/DX2 ! ! A26 A(9,10,15) 120.7234 estimate D2E/DX2 ! ! A27 A(11,10,15) 120.7234 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.1676 estimate D2E/DX2 ! ! A29 A(10,11,14) 120.5613 estimate D2E/DX2 ! ! A30 A(12,11,14) 119.2364 estimate D2E/DX2 ! ! A31 A(7,12,11) 123.1975 estimate D2E/DX2 ! ! A32 A(7,12,13) 121.546 estimate D2E/DX2 ! ! A33 A(11,12,13) 115.2346 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 159.5522 estimate D2E/DX2 ! ! D2 D(18,1,2,7) -65.7388 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -76.0436 estimate D2E/DX2 ! ! D4 D(19,1,2,7) 58.6654 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 43.7051 estimate D2E/DX2 ! ! D6 D(20,1,2,7) 178.4141 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -159.5522 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -43.7051 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 76.0436 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 65.7388 estimate D2E/DX2 ! ! D11 D(7,2,3,5) -178.4141 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -58.6654 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 24.9266 estimate D2E/DX2 ! ! D14 D(1,2,7,12) -157.8012 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 157.8012 estimate D2E/DX2 ! ! D16 D(3,2,7,12) -24.9266 estimate D2E/DX2 ! ! D17 D(2,7,8,9) -177.9686 estimate D2E/DX2 ! ! D18 D(2,7,8,17) 0.2439 estimate D2E/DX2 ! ! D19 D(12,7,8,9) 4.5518 estimate D2E/DX2 ! ! D20 D(12,7,8,17) -177.2357 estimate D2E/DX2 ! ! D21 D(2,7,12,11) 177.9686 estimate D2E/DX2 ! ! D22 D(2,7,12,13) -0.2439 estimate D2E/DX2 ! ! D23 D(8,7,12,11) -4.5518 estimate D2E/DX2 ! ! D24 D(8,7,12,13) 177.2357 estimate D2E/DX2 ! ! D25 D(7,8,9,10) -4.4619 estimate D2E/DX2 ! ! D26 D(7,8,9,16) 177.6699 estimate D2E/DX2 ! ! D27 D(17,8,9,10) 177.2221 estimate D2E/DX2 ! ! D28 D(17,8,9,16) -0.6461 estimate D2E/DX2 ! ! D29 D(8,9,10,11) 3.9151 estimate D2E/DX2 ! ! D30 D(8,9,10,15) -177.8893 estimate D2E/DX2 ! ! D31 D(16,9,10,11) -178.2453 estimate D2E/DX2 ! ! D32 D(16,9,10,15) -0.0497 estimate D2E/DX2 ! ! D33 D(9,10,11,12) -3.9151 estimate D2E/DX2 ! ! D34 D(9,10,11,14) 178.2453 estimate D2E/DX2 ! ! D35 D(15,10,11,12) 177.8893 estimate D2E/DX2 ! ! D36 D(15,10,11,14) 0.0497 estimate D2E/DX2 ! ! D37 D(10,11,12,7) 4.4619 estimate D2E/DX2 ! ! D38 D(10,11,12,13) -177.2221 estimate D2E/DX2 ! ! D39 D(14,11,12,7) -177.6699 estimate D2E/DX2 ! ! D40 D(14,11,12,13) 0.6461 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 103 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.460566 3 6 0 1.358522 0.000000 1.996916 4 1 0 1.397571 -0.359890 3.050088 5 1 0 2.005000 -0.718902 1.443496 6 1 0 1.819656 1.011459 1.908724 7 6 0 -0.893799 0.902925 2.068627 8 6 0 -2.013874 1.351839 1.452935 9 6 0 -2.850180 2.241383 2.007468 10 6 0 -2.647600 2.664373 3.261755 11 6 0 -1.555335 2.241383 3.910782 12 6 0 -0.732437 1.351839 3.336541 13 1 0 0.113396 1.024630 3.959907 14 1 0 -1.340196 2.591886 4.935845 15 35 0 -3.850122 3.872936 4.079843 16 1 0 -3.724622 2.591886 1.430935 17 1 0 -2.283080 1.024630 0.437284 18 1 0 -0.965252 -0.359890 -0.423067 19 1 0 0.251368 1.011459 -0.396530 20 1 0 0.752155 -0.718902 -0.398084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460566 0.000000 3 C 2.415214 1.460566 0.000000 4 H 3.374280 2.146930 1.113651 0.000000 5 H 2.573038 2.130056 1.114015 1.754708 0.000000 6 H 2.824433 2.129564 1.115111 1.833431 1.801372 7 C 2.427626 1.408506 2.427626 2.794342 3.379963 8 C 2.827397 2.425534 3.673750 4.137496 4.520997 9 C 4.144544 3.666936 4.768341 5.088916 5.714379 10 C 4.974707 4.165687 4.974707 5.055134 6.033184 11 C 4.768341 3.666936 4.144544 4.028284 5.246597 12 C 3.673750 2.425534 2.827397 2.747546 3.919841 13 H 4.091893 2.703596 2.540382 2.096133 3.598666 14 H 5.733809 4.537792 4.757967 4.445720 5.860730 15 Br 6.816758 6.056706 6.816758 6.820227 7.894160 16 H 4.757967 4.537792 5.733809 6.129560 6.617405 17 H 2.540382 2.703596 4.091893 4.721318 4.737088 18 H 1.113651 2.146930 3.374280 4.200684 3.526378 19 H 1.115111 2.129564 2.824433 3.882468 3.074910 20 H 1.114015 2.130056 2.573038 3.526378 2.227338 6 7 8 9 10 6 H 0.000000 7 C 2.720329 0.000000 8 C 3.875507 1.354684 0.000000 9 C 4.830096 2.371209 1.340970 0.000000 10 C 4.951686 2.757185 2.322969 1.339103 0.000000 11 C 4.112362 2.371209 2.653782 2.302005 1.339103 12 C 2.944096 1.354684 2.278169 2.653782 2.322969 13 H 2.668117 2.146205 3.304127 3.751705 3.286224 14 H 4.652513 3.357499 3.757954 3.313351 2.125355 15 Br 6.711795 4.648204 4.077792 2.820743 1.891019 16 H 5.784898 3.357499 2.113021 1.104487 2.125355 17 H 4.358642 2.146205 1.100493 2.065809 3.286224 18 H 3.882468 2.794342 2.747546 4.028284 5.055134 19 H 2.788140 2.720329 2.944096 4.112362 4.951686 20 H 3.074910 3.379963 3.919841 5.246597 6.033184 11 12 13 14 15 11 C 0.000000 12 C 1.340970 0.000000 13 H 2.065809 1.100493 0.000000 14 H 1.104487 2.113021 2.349824 0.000000 15 Br 2.820743 4.077792 4.882285 2.945090 0.000000 16 H 3.313351 3.757954 4.856169 4.239089 2.945090 17 H 3.751705 3.304127 4.260514 4.856169 4.882285 18 H 5.088916 4.137496 4.721318 6.129560 6.820227 19 H 4.830096 3.875507 4.358642 5.784898 6.711795 20 H 5.714379 4.520997 4.737088 6.617405 7.894160 16 17 18 19 20 16 H 0.000000 17 H 2.349824 0.000000 18 H 4.445720 2.096133 0.000000 19 H 4.652513 2.668117 1.833431 0.000000 20 H 5.860730 3.598666 1.754708 1.801372 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.541176 -3.733411 1.207607 2 7 0 0.003826 -3.118665 -0.000000 3 6 0 -0.541176 -3.733411 -1.207607 4 1 0 0.099689 -3.553040 -2.100342 5 1 0 -0.564329 -4.843217 -1.113669 6 1 0 -1.583865 -3.384841 -1.394070 7 6 0 0.045321 -1.710771 -0.000000 8 6 0 0.094017 -0.979140 1.139085 9 6 0 0.094017 0.361778 1.151002 10 6 0 0.134418 1.044975 0.000000 11 6 0 0.094017 0.361778 -1.151002 12 6 0 0.094017 -0.979140 -1.139085 13 1 0 0.107534 -1.457135 -2.130257 14 1 0 0.096236 0.892638 -2.119545 15 35 0 0.194913 2.935026 0.000000 16 1 0 0.096236 0.892638 2.119545 17 1 0 0.107534 -1.457135 2.130257 18 1 0 0.099689 -3.553040 2.100342 19 1 0 -1.583865 -3.384841 1.394070 20 1 0 -0.564329 -4.843217 1.113669 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6357688 0.3799737 0.3475957 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 730.9297310487 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 3.11D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (A') (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") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2937.29667475 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0064 ********************************************************************** 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') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (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 -- -482.89970 -61.86146 -56.38282 -56.37874 -56.37861 Alpha occ. eigenvalues -- -14.35368 -10.22228 -10.22227 -10.21959 -10.21951 Alpha occ. eigenvalues -- -10.18548 -10.18547 -10.18010 -10.18010 -8.57300 Alpha occ. eigenvalues -- -6.52682 -6.51426 -6.51410 -2.64262 -2.63896 Alpha occ. eigenvalues -- -2.63886 -2.62883 -2.62883 -0.95061 -0.88384 Alpha occ. eigenvalues -- -0.79903 -0.76388 -0.72953 -0.71635 -0.65262 Alpha occ. eigenvalues -- -0.61418 -0.58502 -0.52964 -0.49320 -0.47097 Alpha occ. eigenvalues -- -0.45769 -0.44434 -0.43260 -0.42346 -0.40648 Alpha occ. eigenvalues -- -0.40011 -0.38996 -0.37530 -0.35785 -0.33781 Alpha occ. eigenvalues -- -0.32146 -0.27714 -0.26675 -0.26134 -0.20193 Alpha virt. eigenvalues -- 0.00658 0.01455 0.02022 0.08340 0.10363 Alpha virt. eigenvalues -- 0.11693 0.12115 0.14499 0.15474 0.16353 Alpha virt. eigenvalues -- 0.16742 0.17420 0.19229 0.19868 0.23539 Alpha virt. eigenvalues -- 0.23640 0.24779 0.29897 0.30613 0.33788 Alpha virt. eigenvalues -- 0.35453 0.37471 0.42904 0.45408 0.46951 Alpha virt. eigenvalues -- 0.47442 0.47808 0.49367 0.50663 0.51882 Alpha virt. eigenvalues -- 0.53282 0.54513 0.54675 0.55249 0.57160 Alpha virt. eigenvalues -- 0.57605 0.60333 0.61915 0.62141 0.62795 Alpha virt. eigenvalues -- 0.64382 0.64440 0.69851 0.72821 0.73759 Alpha virt. eigenvalues -- 0.73922 0.75421 0.78507 0.80511 0.81238 Alpha virt. eigenvalues -- 0.81554 0.82094 0.84073 0.84537 0.86952 Alpha virt. eigenvalues -- 0.87009 0.89176 0.90622 0.91789 0.92128 Alpha virt. eigenvalues -- 0.96878 0.97794 0.98753 1.00752 1.01953 Alpha virt. eigenvalues -- 1.05254 1.06535 1.13373 1.18676 1.20629 Alpha virt. eigenvalues -- 1.23010 1.25192 1.30546 1.31471 1.35137 Alpha virt. eigenvalues -- 1.40156 1.42255 1.43680 1.49411 1.52835 Alpha virt. eigenvalues -- 1.53566 1.53708 1.56737 1.59905 1.65905 Alpha virt. eigenvalues -- 1.77109 1.82405 1.83820 1.84996 1.85695 Alpha virt. eigenvalues -- 1.89724 1.95784 1.96686 1.98830 2.00099 Alpha virt. eigenvalues -- 2.05287 2.07050 2.11644 2.15549 2.17274 Alpha virt. eigenvalues -- 2.19138 2.19909 2.20523 2.21628 2.24734 Alpha virt. eigenvalues -- 2.28228 2.32316 2.35984 2.37110 2.41327 Alpha virt. eigenvalues -- 2.45862 2.57681 2.62417 2.64172 2.65201 Alpha virt. eigenvalues -- 2.66967 2.76928 2.77586 2.84878 2.87788 Alpha virt. eigenvalues -- 2.94214 2.95454 3.21526 3.52324 4.09043 Alpha virt. eigenvalues -- 4.11922 4.12593 4.18764 4.24781 4.32239 Alpha virt. eigenvalues -- 4.34874 4.41129 4.73664 8.61703 72.82283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006342 0.315175 -0.067075 0.005290 -0.006557 -0.002279 2 N 0.315175 6.930084 0.315175 -0.032295 -0.031667 -0.055603 3 C -0.067075 0.315175 5.006342 0.374659 0.373399 0.359667 4 H 0.005290 -0.032295 0.374659 0.562917 -0.029379 -0.040335 5 H -0.006557 -0.031667 0.373399 -0.029379 0.566604 -0.035371 6 H -0.002279 -0.055603 0.359667 -0.040335 -0.035371 0.619616 7 C -0.043129 0.309623 -0.043129 -0.008212 0.003476 -0.002008 8 C -0.011727 -0.078326 0.006430 -0.000377 -0.000126 0.000508 9 C 0.000006 0.005687 -0.000137 -0.000005 0.000004 -0.000004 10 C 0.000019 0.000639 0.000019 0.000001 0.000000 -0.000038 11 C -0.000137 0.005687 0.000006 0.000407 -0.000004 -0.000147 12 C 0.006430 -0.078326 -0.011727 0.002359 0.000370 0.005957 13 H 0.000040 -0.011349 0.006212 0.001587 -0.000102 0.000645 14 H 0.000003 -0.000116 -0.000005 -0.000002 -0.000000 0.000002 15 Br -0.000000 0.000004 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000005 -0.000116 0.000003 -0.000000 -0.000000 0.000000 17 H 0.006212 -0.011349 0.000040 -0.000001 -0.000008 0.000006 18 H 0.374659 -0.032295 0.005290 -0.000147 0.000294 -0.000440 19 H 0.359667 -0.055603 -0.002279 -0.000440 -0.000733 0.007932 20 H 0.373399 -0.031667 -0.006557 0.000294 0.005635 -0.000733 7 8 9 10 11 12 1 C -0.043129 -0.011727 0.000006 0.000019 -0.000137 0.006430 2 N 0.309623 -0.078326 0.005687 0.000639 0.005687 -0.078326 3 C -0.043129 0.006430 -0.000137 0.000019 0.000006 -0.011727 4 H -0.008212 -0.000377 -0.000005 0.000001 0.000407 0.002359 5 H 0.003476 -0.000126 0.000004 0.000000 -0.000004 0.000370 6 H -0.002008 0.000508 -0.000004 -0.000038 -0.000147 0.005957 7 C 4.472465 0.530944 -0.009737 -0.038998 -0.009737 0.530944 8 C 0.530944 5.047771 0.509428 -0.023126 -0.065802 -0.050601 9 C -0.009737 0.509428 4.948949 0.543229 -0.031493 -0.065802 10 C -0.038998 -0.023126 0.543229 4.724636 0.543229 -0.023126 11 C -0.009737 -0.065802 -0.031493 0.543229 4.948949 0.509428 12 C 0.530944 -0.050601 -0.065802 -0.023126 0.509428 5.047771 13 H -0.044909 0.006613 0.001110 0.005502 -0.040458 0.346915 14 H 0.004356 0.000711 0.006817 -0.045991 0.354949 -0.039902 15 Br 0.000570 0.007314 -0.065518 0.251438 -0.065518 0.007314 16 H 0.004356 -0.039902 0.354949 -0.045991 0.006817 0.000711 17 H -0.044909 0.346915 -0.040458 0.005502 0.001110 0.006613 18 H -0.008212 0.002359 0.000407 0.000001 -0.000005 -0.000377 19 H -0.002008 0.005957 -0.000147 -0.000038 -0.000004 0.000508 20 H 0.003476 0.000370 -0.000004 0.000000 0.000004 -0.000126 13 14 15 16 17 18 1 C 0.000040 0.000003 -0.000000 -0.000005 0.006212 0.374659 2 N -0.011349 -0.000116 0.000004 -0.000116 -0.011349 -0.032295 3 C 0.006212 -0.000005 -0.000000 0.000003 0.000040 0.005290 4 H 0.001587 -0.000002 0.000000 -0.000000 -0.000001 -0.000147 5 H -0.000102 -0.000000 -0.000000 -0.000000 -0.000008 0.000294 6 H 0.000645 0.000002 0.000000 0.000000 0.000006 -0.000440 7 C -0.044909 0.004356 0.000570 0.004356 -0.044909 -0.008212 8 C 0.006613 0.000711 0.007314 -0.039902 0.346915 0.002359 9 C 0.001110 0.006817 -0.065518 0.354949 -0.040458 0.000407 10 C 0.005502 -0.045991 0.251438 -0.045991 0.005502 0.000001 11 C -0.040458 0.354949 -0.065518 0.006817 0.001110 -0.000005 12 C 0.346915 -0.039902 0.007314 0.000711 0.006613 -0.000377 13 H 0.611584 -0.009262 -0.000222 0.000023 -0.000252 -0.000001 14 H -0.009262 0.588582 -0.004028 -0.000226 0.000023 -0.000000 15 Br -0.000222 -0.004028 35.031252 -0.004028 -0.000222 0.000000 16 H 0.000023 -0.000226 -0.004028 0.588582 -0.009262 -0.000002 17 H -0.000252 0.000023 -0.000222 -0.009262 0.611584 0.001587 18 H -0.000001 -0.000000 0.000000 -0.000002 0.001587 0.562917 19 H 0.000006 0.000000 0.000000 0.000002 0.000645 -0.040335 20 H -0.000008 -0.000000 -0.000000 -0.000000 -0.000102 -0.029379 19 20 1 C 0.359667 0.373399 2 N -0.055603 -0.031667 3 C -0.002279 -0.006557 4 H -0.000440 0.000294 5 H -0.000733 0.005635 6 H 0.007932 -0.000733 7 C -0.002008 0.003476 8 C 0.005957 0.000370 9 C -0.000147 -0.000004 10 C -0.000038 0.000000 11 C -0.000004 0.000004 12 C 0.000508 -0.000126 13 H 0.000006 -0.000008 14 H 0.000000 -0.000000 15 Br 0.000000 -0.000000 16 H 0.000002 -0.000000 17 H 0.000645 -0.000102 18 H -0.040335 -0.029379 19 H 0.619616 -0.035371 20 H -0.035371 0.566604 Mulliken charges: 1 1 C -0.316333 2 N -0.463363 3 C -0.316333 4 H 0.163678 5 H 0.154164 6 H 0.142622 7 C 0.394779 8 C -0.195334 9 C -0.157282 10 C 0.103090 11 C -0.157282 12 C -0.195334 13 H 0.126323 14 H 0.144088 15 Br -0.158357 16 H 0.144088 17 H 0.126323 18 H 0.163678 19 H 0.142622 20 H 0.154164 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144131 2 N -0.463363 3 C 0.144131 7 C 0.394779 8 C -0.069011 9 C -0.013195 10 C 0.103090 11 C -0.013195 12 C -0.069011 15 Br -0.158357 Electronic spatial extent (au): = 2896.8111 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8382 Y= -3.2412 Z= -0.0000 Tot= 3.3478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.8555 YY= -66.3654 ZZ= -65.9348 XY= 2.7295 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8036 YY= 2.6865 ZZ= 3.1171 XY= 2.7295 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2942 YYY= 43.3545 ZZZ= -0.0000 XYY= -9.3149 XXY= 30.0535 XXZ= 0.0000 XZZ= 3.5129 YZZ= 20.6513 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.5975 YYYY= -2584.3475 ZZZZ= -440.0316 XXXY= -126.7794 XXXZ= -0.0000 YYYX= -83.4062 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -504.7274 XXZZ= -104.2751 YYZZ= -518.5355 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -46.1615 N-N= 7.309297310487D+02 E-N=-8.442825202366D+03 KE= 2.918708980295D+03 Symmetry A' KE= 2.419222701511D+03 Symmetry A" KE= 4.994862787841D+02 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 0.000467586 -0.007354642 -0.013547874 2 7 0.005858664 -0.005045153 -0.003985709 3 6 0.012773044 -0.007354642 0.004540138 4 1 -0.003025008 0.008631697 -0.010354267 5 1 -0.010846456 0.008355508 0.001844224 6 1 -0.000076427 -0.007714956 0.005299611 7 6 0.026028955 -0.034448526 -0.017707764 8 6 -0.014521166 -0.019101303 -0.072187870 9 6 -0.058253232 0.018048102 -0.032286432 10 6 -0.026818197 0.035067031 0.018244693 11 6 0.008638933 0.018048102 0.066039545 12 6 0.061811922 -0.019101303 0.040015487 13 1 -0.005256951 0.001704909 -0.008821133 14 1 -0.003117930 -0.004104371 -0.010592567 15 35 -0.006509834 0.007496761 0.004428707 16 1 0.008707539 -0.004104371 0.006789900 17 1 0.006274376 0.001704909 0.008128968 18 1 0.008520010 0.008631697 0.006615961 19 1 -0.004957414 -0.007714956 -0.001875038 20 1 -0.005698415 0.008355508 0.009411421 ------------------------------------------------------------------- Cartesian Forces: Max 0.072187870 RMS 0.021470464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060462585 RMS 0.015754510 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00891 0.00891 0.01579 0.02329 0.02351 Eigenvalues --- 0.02719 0.02766 0.02782 0.02842 0.02882 Eigenvalues --- 0.02884 0.02893 0.02896 0.07049 0.07049 Eigenvalues --- 0.07406 0.07406 0.15988 0.15989 0.15995 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18697 0.18741 0.20667 Eigenvalues --- 0.21926 0.22949 0.23937 0.24971 0.24987 Eigenvalues --- 0.32065 0.32065 0.32179 0.32179 0.32217 Eigenvalues --- 0.32217 0.33191 0.33191 0.33628 0.33628 Eigenvalues --- 0.36894 0.36894 0.44240 0.49407 0.49721 Eigenvalues --- 0.54812 0.56075 0.56988 0.57316 RFO step: Lambda=-4.28338660D-02 EMin= 8.90603773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04952156 RMS(Int)= 0.00089733 Iteration 2 RMS(Cart)= 0.00101798 RMS(Int)= 0.00018789 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00018788 ClnCor: largest displacement from symmetrization is 1.70D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76007 -0.00060 0.00000 -0.00147 -0.00147 2.75860 R2 2.10449 -0.01269 0.00000 -0.03476 -0.03476 2.06973 R3 2.10725 -0.00745 0.00000 -0.02049 -0.02049 2.08676 R4 2.10518 -0.01260 0.00000 -0.03456 -0.03456 2.07062 R5 2.76007 -0.00060 0.00000 -0.00147 -0.00147 2.75860 R6 2.66169 0.00357 0.00000 0.00737 0.00737 2.66906 R7 2.10449 -0.01269 0.00000 -0.03476 -0.03476 2.06973 R8 2.10518 -0.01260 0.00000 -0.03456 -0.03456 2.07062 R9 2.10725 -0.00745 0.00000 -0.02049 -0.02049 2.08676 R10 2.55998 0.05837 0.00000 0.09975 0.09977 2.65976 R11 2.55998 0.05837 0.00000 0.09975 0.09977 2.65976 R12 2.53407 0.05833 0.00000 0.09520 0.09520 2.62927 R13 2.07963 -0.00954 0.00000 -0.02517 -0.02517 2.05446 R14 2.53054 0.06046 0.00000 0.09833 0.09831 2.62885 R15 2.08718 -0.01174 0.00000 -0.03133 -0.03133 2.05585 R16 2.53054 0.06046 0.00000 0.09833 0.09831 2.62885 R17 3.57351 0.01085 0.00000 0.04720 0.04720 3.62071 R18 2.53407 0.05833 0.00000 0.09520 0.09520 2.62927 R19 2.08718 -0.01174 0.00000 -0.03133 -0.03133 2.05585 R20 2.07963 -0.00954 0.00000 -0.02517 -0.02517 2.05446 A1 1.96048 -0.00339 0.00000 -0.01824 -0.01824 1.94224 A2 1.93435 0.00809 0.00000 0.03892 0.03918 1.97353 A3 1.93622 -0.00755 0.00000 -0.03477 -0.03472 1.90150 A4 1.93202 -0.00423 0.00000 -0.02514 -0.02497 1.90705 A5 1.81410 0.00617 0.00000 0.03228 0.03206 1.84616 A6 1.88186 0.00065 0.00000 0.00606 0.00637 1.88823 A7 1.94682 0.00191 0.00000 0.01440 0.01416 1.96097 A8 2.01718 0.00004 0.00000 0.00752 0.00722 2.02440 A9 2.01718 0.00004 0.00000 0.00752 0.00722 2.02440 A10 1.96048 -0.00339 0.00000 -0.01824 -0.01824 1.94224 A11 1.93622 -0.00755 0.00000 -0.03477 -0.03472 1.90150 A12 1.93435 0.00809 0.00000 0.03892 0.03918 1.97353 A13 1.81410 0.00617 0.00000 0.03228 0.03206 1.84616 A14 1.93202 -0.00423 0.00000 -0.02514 -0.02497 1.90705 A15 1.88186 0.00065 0.00000 0.00606 0.00637 1.88823 A16 2.14230 -0.00507 0.00000 -0.01720 -0.01719 2.12512 A17 2.14230 -0.00507 0.00000 -0.01720 -0.01719 2.12512 A18 1.99770 0.01015 0.00000 0.03460 0.03456 2.03226 A19 2.15020 -0.00602 0.00000 -0.02224 -0.02238 2.12782 A20 2.12138 -0.00101 0.00000 -0.00858 -0.00857 2.11281 A21 2.01122 0.00705 0.00000 0.03123 0.03125 2.04247 A22 2.09732 -0.00053 0.00000 0.00017 -0.00004 2.09728 A23 2.08107 0.00076 0.00000 0.00261 0.00263 2.08370 A24 2.10419 -0.00019 0.00000 -0.00211 -0.00211 2.10208 A25 2.06871 0.00322 0.00000 0.01373 0.01355 2.08226 A26 2.10702 -0.00160 0.00000 -0.00666 -0.00662 2.10040 A27 2.10702 -0.00160 0.00000 -0.00666 -0.00662 2.10040 A28 2.09732 -0.00053 0.00000 0.00017 -0.00004 2.09728 A29 2.10419 -0.00019 0.00000 -0.00211 -0.00211 2.10208 A30 2.08107 0.00076 0.00000 0.00261 0.00263 2.08370 A31 2.15020 -0.00602 0.00000 -0.02224 -0.02238 2.12782 A32 2.12138 -0.00101 0.00000 -0.00858 -0.00857 2.11281 A33 2.01122 0.00705 0.00000 0.03123 0.03125 2.04247 D1 2.78471 -0.00017 0.00000 -0.00934 -0.00922 2.77549 D2 -1.14736 0.00195 0.00000 0.02510 0.02530 -1.12206 D3 -1.32721 -0.00210 0.00000 -0.02633 -0.02632 -1.35353 D4 1.02390 0.00003 0.00000 0.00811 0.00820 1.03210 D5 0.76280 -0.00092 0.00000 -0.01594 -0.01619 0.74661 D6 3.11391 0.00121 0.00000 0.01850 0.01833 3.13224 D7 -2.78471 0.00017 0.00000 0.00934 0.00922 -2.77549 D8 -0.76280 0.00092 0.00000 0.01594 0.01619 -0.74661 D9 1.32721 0.00210 0.00000 0.02633 0.02632 1.35353 D10 1.14736 -0.00195 0.00000 -0.02510 -0.02530 1.12206 D11 -3.11391 -0.00121 0.00000 -0.01850 -0.01833 -3.13224 D12 -1.02390 -0.00003 0.00000 -0.00811 -0.00820 -1.03210 D13 0.43505 -0.00176 0.00000 -0.02246 -0.02253 0.41252 D14 -2.75415 -0.00130 0.00000 -0.01650 -0.01641 -2.77056 D15 2.75415 0.00130 0.00000 0.01650 0.01641 2.77056 D16 -0.43505 0.00176 0.00000 0.02246 0.02253 -0.41252 D17 -3.10614 -0.00186 0.00000 -0.02550 -0.02539 -3.13153 D18 0.00426 -0.00058 0.00000 -0.00865 -0.00885 -0.00459 D19 0.07944 -0.00195 0.00000 -0.02982 -0.02998 0.04946 D20 -3.09335 -0.00067 0.00000 -0.01298 -0.01344 -3.10679 D21 3.10614 0.00186 0.00000 0.02550 0.02539 3.13153 D22 -0.00426 0.00058 0.00000 0.00865 0.00885 0.00459 D23 -0.07944 0.00195 0.00000 0.02982 0.02998 -0.04946 D24 3.09335 0.00067 0.00000 0.01298 0.01344 3.10679 D25 -0.07788 0.00263 0.00000 0.03435 0.03395 -0.04392 D26 3.10093 0.00110 0.00000 0.01382 0.01356 3.11449 D27 3.09311 0.00154 0.00000 0.01907 0.01866 3.11177 D28 -0.01128 0.00001 0.00000 -0.00146 -0.00173 -0.01301 D29 0.06833 -0.00225 0.00000 -0.03270 -0.03294 0.03539 D30 -3.10475 -0.00134 0.00000 -0.01812 -0.01802 -3.12278 D31 -3.11097 -0.00067 0.00000 -0.01179 -0.01223 -3.12320 D32 -0.00087 0.00024 0.00000 0.00279 0.00269 0.00182 D33 -0.06833 0.00225 0.00000 0.03270 0.03294 -0.03539 D34 3.11097 0.00067 0.00000 0.01179 0.01223 3.12320 D35 3.10475 0.00134 0.00000 0.01812 0.01802 3.12278 D36 0.00087 -0.00024 0.00000 -0.00279 -0.00269 -0.00182 D37 0.07788 -0.00263 0.00000 -0.03435 -0.03395 0.04392 D38 -3.09311 -0.00154 0.00000 -0.01907 -0.01866 -3.11177 D39 -3.10093 -0.00110 0.00000 -0.01382 -0.01356 -3.11449 D40 0.01128 -0.00001 0.00000 0.00146 0.00173 0.01301 Item Value Threshold Converged? Maximum Force 0.060463 0.000450 NO RMS Force 0.015755 0.000300 NO Maximum Displacement 0.134092 0.001800 NO RMS Displacement 0.049250 0.001200 NO Predicted change in Energy=-2.354672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017819 -0.013203 -0.018338 2 7 0 0.028391 0.008493 1.441252 3 6 0 1.382123 -0.013203 1.987076 4 1 0 1.386738 -0.363181 3.024901 5 1 0 1.980676 -0.738953 1.425265 6 1 0 1.887181 0.967189 1.930920 7 6 0 -0.871410 0.908784 2.053396 8 6 0 -2.029462 1.361887 1.394139 9 6 0 -2.911864 2.257819 1.989556 10 6 0 -2.692446 2.693753 3.292265 11 6 0 -1.561327 2.257819 3.974734 12 6 0 -0.683473 1.361887 3.372631 13 1 0 0.168526 1.033133 3.962512 14 1 0 -1.362680 2.600574 4.987948 15 35 0 -3.920915 3.903482 4.128005 16 1 0 -3.781341 2.600574 1.432715 17 1 0 -2.265258 1.033133 0.385049 18 1 0 -0.945803 -0.363181 -0.403741 19 1 0 0.255520 0.967189 -0.467488 20 1 0 0.760179 -0.738953 -0.368765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459789 0.000000 3 C 2.425492 1.459789 0.000000 4 H 3.355254 2.119244 1.095256 0.000000 5 H 2.542344 2.090538 1.095724 1.747227 0.000000 6 H 2.873202 2.148016 1.104266 1.793634 1.781951 7 C 2.435748 1.412404 2.435748 2.767842 3.353205 8 C 2.842063 2.463464 3.725769 4.160008 4.527219 9 C 4.215711 3.742352 4.857558 5.139995 5.765069 10 C 5.062927 4.247331 5.062927 5.104514 6.091570 11 C 4.857558 3.742352 4.215711 4.057451 5.293980 12 C 3.725769 2.463464 2.842063 2.717085 3.911963 13 H 4.118822 2.725120 2.543615 2.076739 3.586335 14 H 5.813820 4.607929 4.834356 4.494073 5.918038 15 Br 6.931537 6.163327 6.931537 6.898726 7.980337 16 H 4.834356 4.607929 5.813820 6.166679 6.659830 17 H 2.543615 2.725120 4.118822 4.717582 4.717022 18 H 1.095256 2.119244 3.355254 4.146846 3.471419 19 H 1.104266 2.148016 2.873202 3.904654 3.077272 20 H 1.095724 2.090538 2.542344 3.471419 2.169829 6 7 8 9 10 6 H 0.000000 7 C 2.761926 0.000000 8 C 3.972910 1.407482 0.000000 9 C 4.969909 2.446921 1.391348 0.000000 10 C 5.080085 2.834974 2.411700 1.391126 0.000000 11 C 4.211307 2.446921 2.771519 2.401017 1.391126 12 C 2.973648 1.407482 2.392931 2.771519 2.411700 13 H 2.661858 2.177534 3.396435 3.857617 3.375211 14 H 4.751312 3.422732 3.859327 3.392316 2.156919 15 Br 6.868987 4.750968 4.184653 2.880860 1.915997 16 H 5.920160 3.422732 2.145906 1.087908 2.156919 17 H 4.431345 2.177534 1.087171 2.119527 3.375211 18 H 3.904654 2.767842 2.717085 4.057451 5.104514 19 H 2.900807 2.761926 2.973648 4.211307 5.080085 20 H 3.077272 3.353205 3.911963 5.293980 6.091570 11 12 13 14 15 11 C 0.000000 12 C 1.391348 0.000000 13 H 2.119527 1.087171 0.000000 14 H 1.087908 2.145906 2.419294 0.000000 15 Br 2.880860 4.184653 4.998982 2.996938 0.000000 16 H 3.392316 3.859327 4.945522 4.299953 2.996938 17 H 3.857617 3.396435 4.326840 4.945522 4.998982 18 H 5.139995 4.160008 4.717582 6.166679 6.898726 19 H 4.969909 3.972910 4.431345 5.920160 6.868987 20 H 5.765069 4.527219 4.717022 6.659830 7.980337 16 17 18 19 20 16 H 0.000000 17 H 2.419294 0.000000 18 H 4.494073 2.076739 0.000000 19 H 4.751312 2.661858 1.793634 0.000000 20 H 5.918038 3.586335 1.747227 1.781951 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.458388 -3.804164 1.212746 2 7 0 0.048052 -3.168750 0.000000 3 6 0 -0.458388 -3.804164 -1.212746 4 1 0 0.182820 -3.585821 -2.073423 5 1 0 -0.425295 -4.891903 -1.084914 6 1 0 -1.497705 -3.516511 -1.450404 7 6 0 0.060038 -1.756397 0.000000 8 6 0 0.091149 -1.015784 1.196466 9 6 0 0.091149 0.375558 1.200509 10 6 0 0.112650 1.078089 0.000000 11 6 0 0.091149 0.375558 -1.200509 12 6 0 0.091149 -1.015784 -1.196466 13 1 0 0.102718 -1.512579 -2.163420 14 1 0 0.090141 0.906644 -2.149977 15 35 0 0.143864 2.993832 0.000000 16 1 0 0.090141 0.906644 2.149977 17 1 0 0.102718 -1.512579 2.163420 18 1 0 0.182820 -3.585821 2.073423 19 1 0 -1.497705 -3.516511 1.450404 20 1 0 -0.425295 -4.891903 1.084914 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4807283 0.3666140 0.3347196 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.5719387601 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.26D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999950 0.000000 0.000000 -0.010035 Ang= -1.15 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') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.31874718 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0066 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 0.000216319 -0.005519875 -0.003412216 2 7 0.000219714 0.008065486 -0.000149473 3 6 0.003253255 -0.005519875 0.001051830 4 1 -0.001014097 0.002317420 -0.000568115 5 1 -0.001522805 0.001429061 -0.000505478 6 1 -0.000703585 -0.000735408 0.001474095 7 6 -0.000608724 -0.006498847 0.000414121 8 6 -0.001506618 0.001775081 -0.007573818 9 6 -0.005220768 -0.001157005 0.000639884 10 6 0.002405632 0.002108504 -0.001636576 11 6 -0.002512350 -0.001157005 0.004621035 12 6 0.006491405 0.001775081 0.004182617 13 1 -0.001133544 0.001038691 -0.002773724 14 1 -0.001122020 -0.000809677 -0.001633443 15 35 0.001049714 -0.000351718 -0.000714131 16 1 0.001107292 -0.000809677 0.001643463 17 1 0.002163674 0.001038691 0.002072916 18 1 0.000156026 0.002317420 0.001151869 19 1 -0.001629476 -0.000735408 0.000113110 20 1 -0.000089043 0.001429061 0.001602035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008065486 RMS 0.002735004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980803 RMS 0.001293981 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-02 DEPred=-2.35D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4572D-01 Trust test= 9.37D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00891 0.00891 0.01579 0.02199 0.02340 Eigenvalues --- 0.02712 0.02767 0.02784 0.02839 0.02881 Eigenvalues --- 0.02883 0.02894 0.02895 0.06956 0.06972 Eigenvalues --- 0.07568 0.07572 0.15919 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16081 0.18826 0.19199 0.20950 Eigenvalues --- 0.21977 0.22977 0.23806 0.24978 0.24997 Eigenvalues --- 0.32028 0.32065 0.32146 0.32179 0.32216 Eigenvalues --- 0.32217 0.33081 0.33191 0.33522 0.33628 Eigenvalues --- 0.36894 0.36895 0.44230 0.49705 0.49960 Eigenvalues --- 0.54819 0.56623 0.57325 0.59660 RFO step: Lambda=-1.98282834D-03 EMin= 8.90599906D-03 Quartic linear search produced a step of 0.08128. Iteration 1 RMS(Cart)= 0.04071607 RMS(Int)= 0.00103279 Iteration 2 RMS(Cart)= 0.00164568 RMS(Int)= 0.00038717 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00038717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038717 ClnCor: largest displacement from symmetrization is 1.68D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 0.00059 -0.00012 0.00182 0.00170 2.76030 R2 2.06973 -0.00128 -0.00283 -0.00198 -0.00481 2.06493 R3 2.08676 -0.00105 -0.00167 -0.00216 -0.00383 2.08293 R4 2.07062 -0.00152 -0.00281 -0.00279 -0.00560 2.06502 R5 2.75860 0.00059 -0.00012 0.00182 0.00170 2.76030 R6 2.66906 -0.00298 0.00060 -0.00773 -0.00714 2.66192 R7 2.06973 -0.00128 -0.00283 -0.00198 -0.00481 2.06493 R8 2.07062 -0.00152 -0.00281 -0.00279 -0.00560 2.06502 R9 2.08676 -0.00105 -0.00167 -0.00216 -0.00383 2.08293 R10 2.65976 0.00295 0.00811 -0.00050 0.00758 2.66733 R11 2.65976 0.00295 0.00811 -0.00050 0.00758 2.66733 R12 2.62927 0.00128 0.00774 -0.00395 0.00379 2.63305 R13 2.05446 -0.00271 -0.00205 -0.00698 -0.00903 2.04543 R14 2.62885 0.00054 0.00799 -0.00584 0.00218 2.63103 R15 2.05585 -0.00198 -0.00255 -0.00434 -0.00688 2.04896 R16 2.62885 0.00054 0.00799 -0.00584 0.00218 2.63103 R17 3.62071 -0.00121 0.00384 -0.00994 -0.00610 3.61461 R18 2.62927 0.00128 0.00774 -0.00395 0.00379 2.63305 R19 2.05585 -0.00198 -0.00255 -0.00434 -0.00688 2.04896 R20 2.05446 -0.00271 -0.00205 -0.00698 -0.00903 2.04543 A1 1.94224 -0.00114 -0.00148 -0.00802 -0.00954 1.93269 A2 1.97353 0.00056 0.00318 -0.00175 0.00141 1.97493 A3 1.90150 -0.00109 -0.00282 -0.00069 -0.00350 1.89800 A4 1.90705 -0.00088 -0.00203 -0.01188 -0.01397 1.89308 A5 1.84616 0.00206 0.00261 0.01771 0.02030 1.86646 A6 1.88823 0.00065 0.00052 0.00649 0.00704 1.89526 A7 1.96097 0.00169 0.00115 0.02834 0.02765 1.98862 A8 2.02440 -0.00001 0.00059 0.02195 0.02051 2.04491 A9 2.02440 -0.00001 0.00059 0.02195 0.02051 2.04491 A10 1.94224 -0.00114 -0.00148 -0.00802 -0.00954 1.93269 A11 1.90150 -0.00109 -0.00282 -0.00069 -0.00350 1.89800 A12 1.97353 0.00056 0.00318 -0.00175 0.00141 1.97493 A13 1.84616 0.00206 0.00261 0.01771 0.02030 1.86646 A14 1.90705 -0.00088 -0.00203 -0.01188 -0.01397 1.89308 A15 1.88823 0.00065 0.00052 0.00649 0.00704 1.89526 A16 2.12512 -0.00095 -0.00140 -0.00395 -0.00519 2.11993 A17 2.12512 -0.00095 -0.00140 -0.00395 -0.00519 2.11993 A18 2.03226 0.00191 0.00281 0.00814 0.01061 2.04287 A19 2.12782 -0.00158 -0.00182 -0.00456 -0.00674 2.12108 A20 2.11281 -0.00042 -0.00070 -0.00444 -0.00506 2.10775 A21 2.04247 0.00201 0.00254 0.00925 0.01187 2.05433 A22 2.09728 -0.00057 -0.00000 -0.00255 -0.00287 2.09441 A23 2.08370 0.00083 0.00021 0.00488 0.00511 2.08880 A24 2.10208 -0.00025 -0.00017 -0.00199 -0.00214 2.09994 A25 2.08226 0.00249 0.00110 0.00935 0.01024 2.09250 A26 2.10040 -0.00124 -0.00054 -0.00459 -0.00506 2.09534 A27 2.10040 -0.00124 -0.00054 -0.00459 -0.00506 2.09534 A28 2.09728 -0.00057 -0.00000 -0.00255 -0.00287 2.09441 A29 2.10208 -0.00025 -0.00017 -0.00199 -0.00214 2.09994 A30 2.08370 0.00083 0.00021 0.00488 0.00511 2.08880 A31 2.12782 -0.00158 -0.00182 -0.00456 -0.00674 2.12108 A32 2.11281 -0.00042 -0.00070 -0.00444 -0.00506 2.10775 A33 2.04247 0.00201 0.00254 0.00925 0.01187 2.05433 D1 2.77549 -0.00009 -0.00075 -0.04028 -0.04125 2.73425 D2 -1.12206 0.00181 0.00206 0.05132 0.05355 -1.06851 D3 -1.35353 -0.00172 -0.00214 -0.06341 -0.06572 -1.41925 D4 1.03210 0.00019 0.00067 0.02818 0.02908 1.06118 D5 0.74661 -0.00129 -0.00132 -0.05681 -0.05834 0.68827 D6 3.13224 0.00062 0.00149 0.03478 0.03646 -3.11449 D7 -2.77549 0.00009 0.00075 0.04028 0.04125 -2.73425 D8 -0.74661 0.00129 0.00132 0.05681 0.05834 -0.68827 D9 1.35353 0.00172 0.00214 0.06341 0.06572 1.41925 D10 1.12206 -0.00181 -0.00206 -0.05132 -0.05355 1.06851 D11 -3.13224 -0.00062 -0.00149 -0.03478 -0.03646 3.11449 D12 -1.03210 -0.00019 -0.00067 -0.02818 -0.02908 -1.06118 D13 0.41252 -0.00146 -0.00183 -0.05257 -0.05450 0.35802 D14 -2.77056 -0.00126 -0.00133 -0.04517 -0.04648 -2.81704 D15 2.77056 0.00126 0.00133 0.04517 0.04648 2.81704 D16 -0.41252 0.00146 0.00183 0.05257 0.05450 -0.35802 D17 -3.13153 -0.00117 -0.00206 -0.04114 -0.04312 3.10854 D18 -0.00459 -0.00057 -0.00072 -0.02055 -0.02142 -0.02601 D19 0.04946 -0.00130 -0.00244 -0.04790 -0.05046 -0.00100 D20 -3.10679 -0.00069 -0.00109 -0.02732 -0.02876 -3.13555 D21 3.13153 0.00117 0.00206 0.04114 0.04312 -3.10854 D22 0.00459 0.00057 0.00072 0.02055 0.02142 0.02601 D23 -0.04946 0.00130 0.00244 0.04790 0.05046 0.00100 D24 3.10679 0.00069 0.00109 0.02732 0.02876 3.13555 D25 -0.04392 0.00131 0.00276 0.04427 0.04674 0.00282 D26 3.11449 0.00062 0.00110 0.02096 0.02184 3.13633 D27 3.11177 0.00075 0.00152 0.02458 0.02581 3.13758 D28 -0.01301 0.00006 -0.00014 0.00127 0.00091 -0.01210 D29 0.03539 -0.00109 -0.00268 -0.03713 -0.03997 -0.00458 D30 -3.12278 -0.00076 -0.00146 -0.02573 -0.02711 3.13330 D31 -3.12320 -0.00038 -0.00099 -0.01351 -0.01485 -3.13805 D32 0.00182 -0.00005 0.00022 -0.00211 -0.00198 -0.00016 D33 -0.03539 0.00109 0.00268 0.03713 0.03997 0.00458 D34 3.12320 0.00038 0.00099 0.01351 0.01485 3.13805 D35 3.12278 0.00076 0.00146 0.02573 0.02711 -3.13330 D36 -0.00182 0.00005 -0.00022 0.00211 0.00198 0.00016 D37 0.04392 -0.00131 -0.00276 -0.04427 -0.04674 -0.00282 D38 -3.11177 -0.00075 -0.00152 -0.02458 -0.02581 -3.13758 D39 -3.11449 -0.00062 -0.00110 -0.02096 -0.02184 -3.13633 D40 0.01301 -0.00006 0.00014 -0.00127 -0.00091 0.01210 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.109784 0.001800 NO RMS Displacement 0.040395 0.001200 NO Predicted change in Energy=-1.059676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014074 -0.025669 -0.030150 2 7 0 0.048355 0.059202 1.427670 3 6 0 1.391734 -0.025669 1.994897 4 1 0 1.352825 -0.366850 3.032251 5 1 0 1.962611 -0.771052 1.435758 6 1 0 1.937192 0.931598 1.962449 7 6 0 -0.853772 0.950123 2.041396 8 6 0 -2.013250 1.400477 1.374237 9 6 0 -2.926502 2.250964 1.993972 10 6 0 -2.703918 2.678770 3.300069 11 6 0 -1.570810 2.250964 3.986727 12 6 0 -0.659008 1.400477 3.364861 13 1 0 0.206846 1.087983 3.934267 14 1 0 -1.388955 2.582448 5.002934 15 35 0 -3.949657 3.857149 4.147559 16 1 0 -3.804929 2.582448 1.451651 17 1 0 -2.224915 1.087983 0.359779 18 1 0 -0.965092 -0.366850 -0.374897 19 1 0 0.244559 0.931598 -0.525584 20 1 0 0.743786 -0.771052 -0.355815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.460690 0.000000 3 C 2.449237 1.460690 0.000000 4 H 3.359607 2.111361 1.092713 0.000000 5 H 2.549761 2.086567 1.092763 1.756134 0.000000 6 H 2.930050 2.148201 1.102242 1.780991 1.782432 7 C 2.448801 1.408628 2.448801 2.754139 3.355779 8 C 2.848901 2.460100 3.743398 4.147640 4.530650 9 C 4.234042 3.738221 4.881621 5.122852 5.774739 10 C 5.078566 4.235921 5.078566 5.079832 6.095360 11 C 4.881621 3.738221 4.234042 4.038765 5.303309 12 C 3.743398 2.460100 2.848901 2.698435 3.912782 13 H 4.122375 2.714137 2.530876 2.059961 3.575090 14 H 5.839752 4.605991 4.856212 4.483226 5.933271 15 Br 6.945552 6.148683 6.945552 6.870400 7.983046 16 H 4.856212 4.605991 5.839752 6.148097 6.671637 17 H 2.530876 2.714137 4.122375 4.696687 4.706284 18 H 1.092713 2.111361 3.359607 4.120850 3.466021 19 H 1.102242 2.148201 2.930050 3.946189 3.114094 20 H 1.092763 2.086567 2.549761 3.466021 2.166857 6 7 8 9 10 6 H 0.000000 7 C 2.792142 0.000000 8 C 4.021422 1.411492 0.000000 9 C 5.039568 2.447580 1.393352 0.000000 10 C 5.136316 2.827635 2.412444 1.392282 0.000000 11 C 4.259638 2.447580 2.782838 2.410181 1.392282 12 C 2.987786 1.411492 2.407603 2.782838 2.412444 13 H 2.628045 2.174137 3.402974 3.864600 3.377181 14 H 4.799283 3.423685 3.867072 3.395259 2.153638 15 Br 6.927377 4.740383 4.180457 2.874823 1.912768 16 H 5.996514 3.423685 2.147828 1.084265 2.153638 17 H 4.462750 2.174137 1.082395 2.124932 3.377181 18 H 3.946189 2.754139 2.698435 4.038765 5.079832 19 H 3.009205 2.792142 2.987786 4.259638 5.136316 20 H 3.114094 3.355779 3.912782 5.303309 6.095360 11 12 13 14 15 11 C 0.000000 12 C 1.393352 0.000000 13 H 2.124932 1.082395 0.000000 14 H 1.084265 2.147828 2.433527 0.000000 15 Br 2.874823 4.180457 4.999029 2.985587 0.000000 16 H 3.395259 3.867072 4.948853 4.295177 2.985587 17 H 3.864600 3.402974 4.323242 4.948853 4.999029 18 H 5.122852 4.147640 4.696687 6.148097 6.870400 19 H 5.039568 4.021422 4.462750 5.996514 6.927377 20 H 5.774739 4.530650 4.706284 6.671637 7.983046 16 17 18 19 20 16 H 0.000000 17 H 2.433527 0.000000 18 H 4.483226 2.059961 0.000000 19 H 4.799283 2.628045 1.780991 0.000000 20 H 5.933271 3.575090 1.756134 1.782432 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.299210 -3.831861 1.224619 2 7 0 0.116784 -3.152983 0.000000 3 6 0 -0.299210 -3.831861 -1.224619 4 1 0 0.346837 -3.552444 -2.060425 5 1 0 -0.188871 -4.909832 -1.083429 6 1 0 -1.343882 -3.619242 -1.504602 7 6 0 0.077079 -1.744915 0.000000 8 6 0 0.076453 -1.007913 1.203802 9 6 0 0.076453 0.385438 1.205091 10 6 0 0.073684 1.082718 -0.000000 11 6 0 0.076453 0.385438 -1.205091 12 6 0 0.076453 -1.007913 -1.203802 13 1 0 0.082502 -1.512021 -2.161621 14 1 0 0.071006 0.921439 -2.147589 15 35 0 0.059955 2.995437 -0.000000 16 1 0 0.071006 0.921439 2.147589 17 1 0 0.082502 -1.512021 2.161621 18 1 0 0.346837 -3.552444 2.060425 19 1 0 -1.343882 -3.619242 1.504602 20 1 0 -0.188871 -4.909832 1.083429 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4745875 0.3666187 0.3340929 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3957246550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.25D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.000000 -0.000000 -0.016176 Ang= -1.85 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') (A') (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') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.32007103 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0066 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 -0.000273145 -0.002096336 0.001629063 2 7 0.000353771 0.006355679 -0.000240674 3 6 -0.001615551 -0.002096336 -0.000344163 4 1 -0.000086875 -0.000104631 0.000498546 5 1 0.000000868 0.000281625 -0.000327393 6 1 0.000136784 0.000323855 0.000203572 7 6 0.001413378 -0.004339333 -0.000961535 8 6 -0.000866144 0.000910127 0.000238836 9 6 0.001188928 -0.000436700 0.000626925 10 6 0.000853216 -0.000887327 -0.000580451 11 6 -0.000146525 -0.000436700 -0.001336081 12 6 -0.000540215 0.000910127 0.000717924 13 1 0.000591258 0.000259278 -0.000207994 14 1 -0.000213417 0.000112991 0.000462957 15 35 -0.000368034 0.000370562 0.000250377 16 1 -0.000508983 0.000112991 0.000028499 17 1 0.000410584 0.000259278 -0.000473570 18 1 -0.000495617 -0.000104631 -0.000102271 19 1 -0.000139119 0.000323855 -0.000201983 20 1 0.000304838 0.000281625 0.000119418 ------------------------------------------------------------------- Cartesian Forces: Max 0.006355679 RMS 0.001216086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003701189 RMS 0.000557804 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-03 DEPred=-1.06D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7622D-01 Trust test= 1.25D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.00891 0.01394 0.01579 0.02338 Eigenvalues --- 0.02604 0.02768 0.02794 0.02838 0.02877 Eigenvalues --- 0.02882 0.02894 0.03013 0.07052 0.07102 Eigenvalues --- 0.07560 0.07586 0.15724 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16077 0.18945 0.20348 0.21782 Eigenvalues --- 0.22000 0.22955 0.24004 0.24986 0.25000 Eigenvalues --- 0.32065 0.32092 0.32130 0.32179 0.32217 Eigenvalues --- 0.32442 0.33191 0.33349 0.33628 0.33887 Eigenvalues --- 0.36894 0.37578 0.43816 0.49559 0.50043 Eigenvalues --- 0.54820 0.56616 0.57328 0.61983 RFO step: Lambda=-3.91871893D-04 EMin= 8.53096583D-03 Quartic linear search produced a step of 0.42364. Iteration 1 RMS(Cart)= 0.03186870 RMS(Int)= 0.00072994 Iteration 2 RMS(Cart)= 0.00109754 RMS(Int)= 0.00043919 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00043919 ClnCor: largest displacement from symmetrization is 2.43D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76030 -0.00133 0.00072 -0.00554 -0.00482 2.75548 R2 2.06493 0.00051 -0.00204 0.00295 0.00091 2.06584 R3 2.08293 0.00034 -0.00162 0.00220 0.00058 2.08352 R4 2.06502 -0.00002 -0.00237 0.00085 -0.00152 2.06351 R5 2.76030 -0.00133 0.00072 -0.00554 -0.00482 2.75548 R6 2.66192 -0.00370 -0.00302 -0.00965 -0.01267 2.64925 R7 2.06493 0.00051 -0.00204 0.00295 0.00091 2.06584 R8 2.06502 -0.00002 -0.00237 0.00085 -0.00152 2.06351 R9 2.08293 0.00034 -0.00162 0.00220 0.00058 2.08352 R10 2.66733 0.00030 0.00321 0.00031 0.00348 2.67081 R11 2.66733 0.00030 0.00321 0.00031 0.00348 2.67081 R12 2.63305 -0.00074 0.00160 -0.00149 0.00011 2.63317 R13 2.04543 0.00029 -0.00382 0.00325 -0.00057 2.04486 R14 2.63103 -0.00082 0.00093 -0.00134 -0.00038 2.63065 R15 2.04896 0.00043 -0.00292 0.00319 0.00027 2.04923 R16 2.63103 -0.00082 0.00093 -0.00134 -0.00038 2.63065 R17 3.61461 0.00058 -0.00258 0.00692 0.00433 3.61894 R18 2.63305 -0.00074 0.00160 -0.00149 0.00011 2.63317 R19 2.04896 0.00043 -0.00292 0.00319 0.00027 2.04923 R20 2.04543 0.00029 -0.00382 0.00325 -0.00057 2.04486 A1 1.93269 -0.00005 -0.00404 0.00199 -0.00207 1.93062 A2 1.97493 0.00006 0.00060 0.00032 0.00089 1.97583 A3 1.89800 -0.00017 -0.00148 -0.00085 -0.00233 1.89567 A4 1.89308 -0.00008 -0.00592 0.00188 -0.00407 1.88901 A5 1.86646 0.00027 0.00860 -0.00111 0.00749 1.87396 A6 1.89526 -0.00002 0.00298 -0.00241 0.00057 1.89584 A7 1.98862 0.00031 0.01171 0.00923 0.01864 2.00726 A8 2.04491 0.00020 0.00869 0.01156 0.01784 2.06276 A9 2.04491 0.00020 0.00869 0.01156 0.01784 2.06276 A10 1.93269 -0.00005 -0.00404 0.00199 -0.00207 1.93062 A11 1.89800 -0.00017 -0.00148 -0.00085 -0.00233 1.89567 A12 1.97493 0.00006 0.00060 0.00032 0.00089 1.97583 A13 1.86646 0.00027 0.00860 -0.00111 0.00749 1.87396 A14 1.89308 -0.00008 -0.00592 0.00188 -0.00407 1.88901 A15 1.89526 -0.00002 0.00298 -0.00241 0.00057 1.89584 A16 2.11993 0.00005 -0.00220 0.00111 -0.00100 2.11893 A17 2.11993 0.00005 -0.00220 0.00111 -0.00100 2.11893 A18 2.04287 -0.00010 0.00450 -0.00192 0.00230 2.04516 A19 2.12108 -0.00022 -0.00286 0.00049 -0.00259 2.11849 A20 2.10775 -0.00010 -0.00214 -0.00021 -0.00228 2.10547 A21 2.05433 0.00033 0.00503 -0.00024 0.00486 2.05919 A22 2.09441 0.00014 -0.00122 0.00137 -0.00001 2.09441 A23 2.08880 0.00017 0.00216 0.00047 0.00266 2.09146 A24 2.09994 -0.00031 -0.00091 -0.00180 -0.00268 2.09726 A25 2.09250 0.00026 0.00434 -0.00175 0.00249 2.09498 A26 2.09534 -0.00013 -0.00214 0.00086 -0.00125 2.09409 A27 2.09534 -0.00013 -0.00214 0.00086 -0.00125 2.09409 A28 2.09441 0.00014 -0.00122 0.00137 -0.00001 2.09441 A29 2.09994 -0.00031 -0.00091 -0.00180 -0.00268 2.09726 A30 2.08880 0.00017 0.00216 0.00047 0.00266 2.09146 A31 2.12108 -0.00022 -0.00286 0.00049 -0.00259 2.11849 A32 2.10775 -0.00010 -0.00214 -0.00021 -0.00228 2.10547 A33 2.05433 0.00033 0.00503 -0.00024 0.00486 2.05919 D1 2.73425 -0.00061 -0.01747 -0.05145 -0.06912 2.66512 D2 -1.06851 0.00045 0.02269 -0.00187 0.02098 -1.04752 D3 -1.41925 -0.00071 -0.02784 -0.04730 -0.07531 -1.49456 D4 1.06118 0.00035 0.01232 0.00228 0.01480 1.07598 D5 0.68827 -0.00081 -0.02471 -0.05073 -0.07563 0.61264 D6 -3.11449 0.00025 0.01545 -0.00116 0.01448 -3.10001 D7 -2.73425 0.00061 0.01747 0.05145 0.06912 -2.66512 D8 -0.68827 0.00081 0.02471 0.05073 0.07563 -0.61264 D9 1.41925 0.00071 0.02784 0.04730 0.07531 1.49456 D10 1.06851 -0.00045 -0.02269 0.00187 -0.02098 1.04752 D11 3.11449 -0.00025 -0.01545 0.00116 -0.01448 3.10001 D12 -1.06118 -0.00035 -0.01232 -0.00228 -0.01480 -1.07598 D13 0.35802 -0.00068 -0.02309 -0.03051 -0.05373 0.30429 D14 -2.81704 -0.00046 -0.01969 -0.01980 -0.03957 -2.85662 D15 2.81704 0.00046 0.01969 0.01980 0.03957 2.85662 D16 -0.35802 0.00068 0.02309 0.03051 0.05373 -0.30429 D17 3.10854 -0.00017 -0.01827 0.00223 -0.01600 3.09254 D18 -0.02601 -0.00021 -0.00907 -0.00460 -0.01373 -0.03974 D19 -0.00100 -0.00038 -0.02138 -0.00809 -0.02952 -0.03052 D20 -3.13555 -0.00042 -0.01218 -0.01491 -0.02725 3.12039 D21 -3.10854 0.00017 0.01827 -0.00223 0.01600 -3.09254 D22 0.02601 0.00021 0.00907 0.00460 0.01373 0.03974 D23 0.00100 0.00038 0.02138 0.00809 0.02952 0.03052 D24 3.13555 0.00042 0.01218 0.01491 0.02725 -3.12039 D25 0.00282 0.00013 0.01980 -0.00333 0.01634 0.01916 D26 3.13633 0.00017 0.00925 0.00350 0.01265 -3.13420 D27 3.13758 0.00018 0.01093 0.00330 0.01410 -3.13151 D28 -0.01210 0.00021 0.00039 0.01012 0.01041 -0.00168 D29 -0.00458 0.00012 -0.01693 0.01508 -0.00193 -0.00651 D30 3.13330 0.00000 -0.01148 0.00626 -0.00518 3.12812 D31 -3.13805 0.00009 -0.00629 0.00820 0.00175 -3.13630 D32 -0.00016 -0.00003 -0.00084 -0.00062 -0.00151 -0.00167 D33 0.00458 -0.00012 0.01693 -0.01508 0.00193 0.00651 D34 3.13805 -0.00009 0.00629 -0.00820 -0.00175 3.13630 D35 -3.13330 -0.00000 0.01148 -0.00626 0.00518 -3.12812 D36 0.00016 0.00003 0.00084 0.00062 0.00151 0.00167 D37 -0.00282 -0.00013 -0.01980 0.00333 -0.01634 -0.01916 D38 -3.13758 -0.00018 -0.01093 -0.00330 -0.01410 3.13151 D39 -3.13633 -0.00017 -0.00925 -0.00350 -0.01265 3.13420 D40 0.01210 -0.00021 -0.00039 -0.01012 -0.01041 0.00168 Item Value Threshold Converged? Maximum Force 0.003701 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.086423 0.001800 NO RMS Displacement 0.031830 0.001200 NO Predicted change in Energy=-3.123046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010093 -0.036097 -0.033747 2 7 0 0.064354 0.102390 1.416786 3 6 0 1.393618 -0.036097 1.999921 4 1 0 1.326628 -0.398975 3.028954 5 1 0 1.949635 -0.781124 1.427073 6 1 0 1.967011 0.905618 2.002873 7 6 0 -0.841091 0.977672 2.032769 8 6 0 -2.001253 1.428392 1.363152 9 6 0 -2.930277 2.252037 1.995704 10 6 0 -2.714071 2.666416 3.306977 11 6 0 -1.573807 2.252037 3.989603 12 6 0 -0.644292 1.428392 3.357773 13 1 0 0.234880 1.133716 3.915575 14 1 0 -1.400825 2.577538 5.009439 15 35 0 -3.980218 3.816356 4.168349 16 1 0 -3.815339 2.577538 1.460302 17 1 0 -2.197234 1.133716 0.340567 18 1 0 -0.971646 -0.398975 -0.349319 19 1 0 0.217908 0.905618 -0.568164 20 1 0 0.747099 -0.781124 -0.340556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.458138 0.000000 3 C 2.459664 1.458138 0.000000 4 H 3.353369 2.108030 1.093196 0.000000 5 H 2.539859 2.082063 1.091960 1.760739 0.000000 6 H 2.977277 2.146806 1.102549 1.779015 1.782399 7 C 2.454125 1.401922 2.454125 2.754369 3.353861 8 C 2.853343 2.455177 3.751713 4.145957 4.527203 9 C 4.242640 3.731480 4.891997 5.120225 5.773816 10 C 5.087737 4.226902 5.087737 5.079485 6.096698 11 C 4.891997 3.731480 4.242640 4.045149 5.308603 12 C 3.751713 2.455177 2.853343 2.707751 3.916379 13 H 4.125061 2.708627 2.526037 2.080181 3.577659 14 H 5.852820 4.602203 4.867977 4.496771 5.944708 15 Br 6.958562 6.141923 6.958562 6.872398 7.988403 16 H 4.867977 4.602203 5.852820 6.144926 6.672080 17 H 2.526037 2.708627 4.125061 4.689794 4.695065 18 H 1.093196 2.108030 3.353369 4.085926 3.440275 19 H 1.102549 2.146806 2.977277 3.983777 3.134477 20 H 1.091960 2.082063 2.539859 3.440275 2.137897 6 7 8 9 10 6 H 0.000000 7 C 2.809185 0.000000 8 C 4.053352 1.413334 0.000000 9 C 5.079008 2.447463 1.393412 0.000000 10 C 5.168522 2.825511 2.412316 1.392082 0.000000 11 C 4.277538 2.447463 2.785561 2.411565 1.392082 12 C 2.987968 1.413334 2.412438 2.785561 2.412316 13 H 2.590508 2.174171 3.406169 3.867139 3.378738 14 H 4.814258 3.425411 3.869944 3.395258 2.151951 15 Br 6.966435 4.740564 4.181843 2.875736 1.915060 16 H 6.043614 3.425411 2.149624 1.084408 2.151951 17 H 4.489569 2.174171 1.082091 2.127785 3.378738 18 H 3.983777 2.754369 2.707751 4.045149 5.079485 19 H 3.109597 2.809185 2.987968 4.277538 5.168522 20 H 3.134477 3.353861 3.916379 5.308603 6.096698 11 12 13 14 15 11 C 0.000000 12 C 1.393412 0.000000 13 H 2.127785 1.082091 0.000000 14 H 1.084408 2.149624 2.440634 0.000000 15 Br 2.875736 4.181843 5.002749 2.982511 0.000000 16 H 3.395258 3.869944 4.951490 4.292581 2.982511 17 H 3.867139 3.406169 4.323870 4.951490 5.002749 18 H 5.120225 4.145957 4.689794 6.144926 6.872398 19 H 5.079008 4.053352 4.489569 6.043614 6.966435 20 H 5.773816 4.527203 4.695065 6.672080 7.988403 16 17 18 19 20 16 H 0.000000 17 H 2.440634 0.000000 18 H 4.496771 2.080181 0.000000 19 H 4.814258 2.590508 1.779015 0.000000 20 H 5.944708 3.577659 1.760739 1.782399 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.210504 -3.846192 1.229832 2 7 0 0.133554 -3.142413 0.000000 3 6 0 -0.210504 -3.846192 -1.229832 4 1 0 0.457071 -3.549141 -2.042963 5 1 0 -0.071769 -4.917287 -1.068949 6 1 0 -1.249340 -3.670602 -1.554798 7 6 0 0.074872 -1.741720 0.000000 8 6 0 0.055684 -1.005391 1.206219 9 6 0 0.055684 0.388021 1.205782 10 6 0 0.051760 1.083697 -0.000000 11 6 0 0.055684 0.388021 -1.205782 12 6 0 0.055684 -1.005391 -1.206219 13 1 0 0.049156 -1.512820 -2.161935 14 1 0 0.047675 0.927763 -2.146291 15 35 0 0.029410 2.998627 -0.000000 16 1 0 0.047675 0.927763 2.146291 17 1 0 0.049156 -1.512820 2.161935 18 1 0 0.457071 -3.549141 2.042963 19 1 0 -1.249340 -3.670602 1.554798 20 1 0 -0.071769 -4.917287 1.068949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4816757 0.3660695 0.3333160 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.1201492810 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.29D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007308 Ang= -0.84 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') (A') (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') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.32049814 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0066 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 -0.000747888 -0.000396087 0.001868901 2 7 0.000623206 0.003710736 -0.000423973 3 6 -0.002012968 -0.000396087 0.000009338 4 1 0.000202735 -0.000526561 0.000517358 5 1 0.000545681 0.000001750 0.000130766 6 1 0.000132443 0.000130152 -0.000045730 7 6 0.001563690 -0.001528037 -0.001063794 8 6 -0.000548353 -0.000040800 0.001681417 9 6 0.001540034 0.000125285 0.000082028 10 6 -0.000007419 -0.000812786 0.000005047 11 6 0.000489235 0.000125285 -0.001462560 12 6 -0.001765309 -0.000040800 -0.000107409 13 1 0.000452256 -0.000061242 0.000299501 14 1 0.000174525 0.000154027 0.000292749 15 35 -0.000084325 -0.000142962 0.000057367 16 1 -0.000208206 0.000154027 -0.000269835 17 1 -0.000112498 -0.000061242 -0.000530641 18 1 -0.000406764 -0.000526561 -0.000378555 19 1 0.000091171 0.000130152 -0.000106397 20 1 0.000078755 0.000001750 -0.000555576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710736 RMS 0.000848105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740652 RMS 0.000474326 Search for a local minimum. Step number 4 out of a maximum of 103 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 2 3 4 DE= -4.27D-04 DEPred=-3.12D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.3054D+00 6.7192D-01 Trust test= 1.37D+00 RLast= 2.24D-01 DXMaxT set to 7.76D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00566 0.00891 0.01099 0.01579 0.02348 Eigenvalues --- 0.02688 0.02769 0.02800 0.02838 0.02880 Eigenvalues --- 0.02882 0.02898 0.03228 0.07071 0.07155 Eigenvalues --- 0.07573 0.07595 0.15873 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16069 0.16704 0.18951 0.21360 0.21995 Eigenvalues --- 0.22800 0.23193 0.24388 0.24995 0.24999 Eigenvalues --- 0.32065 0.32103 0.32113 0.32179 0.32217 Eigenvalues --- 0.32527 0.33191 0.33354 0.33628 0.34222 Eigenvalues --- 0.36894 0.37538 0.42541 0.49939 0.50063 Eigenvalues --- 0.54818 0.56617 0.57329 0.62519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.07413080D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89349 -0.89349 Iteration 1 RMS(Cart)= 0.02654142 RMS(Int)= 0.00067669 Iteration 2 RMS(Cart)= 0.00091477 RMS(Int)= 0.00049592 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00049592 ClnCor: largest displacement from symmetrization is 6.87D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75548 -0.00071 -0.00431 0.00016 -0.00414 2.75134 R2 2.06584 0.00065 0.00082 0.00150 0.00232 2.06816 R3 2.08352 0.00018 0.00052 -0.00024 0.00028 2.08379 R4 2.06351 0.00021 -0.00136 0.00076 -0.00060 2.06291 R5 2.75548 -0.00071 -0.00431 0.00016 -0.00414 2.75134 R6 2.64925 -0.00274 -0.01132 -0.00275 -0.01407 2.63518 R7 2.06584 0.00065 0.00082 0.00150 0.00232 2.06816 R8 2.06351 0.00021 -0.00136 0.00076 -0.00060 2.06291 R9 2.08352 0.00018 0.00052 -0.00024 0.00028 2.08379 R10 2.67081 -0.00056 0.00311 -0.00169 0.00140 2.67222 R11 2.67081 -0.00056 0.00311 -0.00169 0.00140 2.67222 R12 2.63317 -0.00105 0.00010 -0.00144 -0.00134 2.63183 R13 2.04486 0.00054 -0.00051 0.00131 0.00080 2.04566 R14 2.63065 -0.00065 -0.00034 -0.00024 -0.00055 2.63010 R15 2.04923 0.00035 0.00024 0.00017 0.00041 2.04964 R16 2.63065 -0.00065 -0.00034 -0.00024 -0.00055 2.63010 R17 3.61894 -0.00000 0.00387 -0.00281 0.00106 3.62000 R18 2.63317 -0.00105 0.00010 -0.00144 -0.00134 2.63183 R19 2.04923 0.00035 0.00024 0.00017 0.00041 2.04964 R20 2.04486 0.00054 -0.00051 0.00131 0.00080 2.04566 A1 1.93062 0.00026 -0.00185 0.00240 0.00054 1.93116 A2 1.97583 -0.00014 0.00080 -0.00111 -0.00032 1.97551 A3 1.89567 0.00064 -0.00208 0.00639 0.00431 1.89998 A4 1.88901 -0.00001 -0.00364 0.00046 -0.00318 1.88583 A5 1.87396 -0.00044 0.00670 -0.00545 0.00124 1.87520 A6 1.89584 -0.00035 0.00051 -0.00310 -0.00259 1.89325 A7 2.00726 0.00148 0.01665 0.01029 0.02439 2.03165 A8 2.06276 -0.00059 0.01594 -0.00382 0.00934 2.07209 A9 2.06276 -0.00059 0.01594 -0.00382 0.00934 2.07209 A10 1.93062 0.00026 -0.00185 0.00240 0.00054 1.93116 A11 1.89567 0.00064 -0.00208 0.00639 0.00431 1.89998 A12 1.97583 -0.00014 0.00080 -0.00111 -0.00032 1.97551 A13 1.87396 -0.00044 0.00670 -0.00545 0.00124 1.87520 A14 1.88901 -0.00001 -0.00364 0.00046 -0.00318 1.88583 A15 1.89584 -0.00035 0.00051 -0.00310 -0.00259 1.89325 A16 2.11893 0.00012 -0.00089 0.00042 -0.00045 2.11848 A17 2.11893 0.00012 -0.00089 0.00042 -0.00045 2.11848 A18 2.04516 -0.00024 0.00205 -0.00093 0.00099 2.04615 A19 2.11849 0.00012 -0.00232 0.00118 -0.00123 2.11726 A20 2.10547 0.00000 -0.00204 0.00072 -0.00128 2.10418 A21 2.05919 -0.00012 0.00434 -0.00183 0.00254 2.06173 A22 2.09441 0.00008 -0.00001 0.00006 0.00001 2.09441 A23 2.09146 -0.00011 0.00238 -0.00184 0.00055 2.09201 A24 2.09726 0.00004 -0.00240 0.00184 -0.00054 2.09672 A25 2.09498 -0.00015 0.00222 -0.00100 0.00120 2.09618 A26 2.09409 0.00007 -0.00112 0.00050 -0.00061 2.09348 A27 2.09409 0.00007 -0.00112 0.00050 -0.00061 2.09348 A28 2.09441 0.00008 -0.00001 0.00006 0.00001 2.09441 A29 2.09726 0.00004 -0.00240 0.00184 -0.00054 2.09672 A30 2.09146 -0.00011 0.00238 -0.00184 0.00055 2.09201 A31 2.11849 0.00012 -0.00232 0.00118 -0.00123 2.11726 A32 2.10547 0.00000 -0.00204 0.00072 -0.00128 2.10418 A33 2.05919 -0.00012 0.00434 -0.00183 0.00254 2.06173 D1 2.66512 -0.00032 -0.06176 -0.00746 -0.06945 2.59567 D2 -1.04752 0.00003 0.01875 -0.00405 0.01494 -1.03258 D3 -1.49456 -0.00025 -0.06729 -0.00588 -0.07341 -1.56796 D4 1.07598 0.00010 0.01322 -0.00247 0.01099 1.08697 D5 0.61264 -0.00033 -0.06757 -0.00606 -0.07388 0.53876 D6 -3.10001 0.00003 0.01293 -0.00265 0.01052 -3.08949 D7 -2.66512 0.00032 0.06176 0.00746 0.06945 -2.59567 D8 -0.61264 0.00033 0.06757 0.00606 0.07388 -0.53876 D9 1.49456 0.00025 0.06729 0.00588 0.07341 1.56796 D10 1.04752 -0.00003 -0.01875 0.00405 -0.01494 1.03258 D11 3.10001 -0.00003 -0.01293 0.00265 -0.01052 3.08949 D12 -1.07598 -0.00010 -0.01322 0.00247 -0.01099 -1.08697 D13 0.30429 -0.00052 -0.04800 -0.00090 -0.04880 0.25549 D14 -2.85662 -0.00051 -0.03536 -0.00722 -0.04248 -2.89910 D15 2.85662 0.00051 0.03536 0.00722 0.04248 2.89910 D16 -0.30429 0.00052 0.04800 0.00090 0.04880 -0.25549 D17 3.09254 0.00017 -0.01430 0.01185 -0.00244 3.09011 D18 -0.03974 -0.00002 -0.01227 0.00367 -0.00859 -0.04834 D19 -0.03052 0.00016 -0.02638 0.01790 -0.00849 -0.03900 D20 3.12039 -0.00003 -0.02435 0.00972 -0.01465 3.10574 D21 -3.09254 -0.00017 0.01430 -0.01185 0.00244 -3.09011 D22 0.03974 0.00002 0.01227 -0.00367 0.00859 0.04834 D23 0.03052 -0.00016 0.02638 -0.01790 0.00849 0.03900 D24 -3.12039 0.00003 0.02435 -0.00972 0.01465 -3.10574 D25 0.01916 -0.00023 0.01460 -0.01402 0.00056 0.01972 D26 -3.13420 -0.00008 0.01130 -0.00860 0.00268 -3.13152 D27 -3.13151 -0.00004 0.01260 -0.00603 0.00656 -3.12495 D28 -0.00168 0.00011 0.00930 -0.00062 0.00868 0.00700 D29 -0.00651 0.00030 -0.00172 0.00942 0.00769 0.00117 D30 3.12812 0.00021 -0.00463 0.00955 0.00492 3.13304 D31 -3.13630 0.00015 0.00156 0.00401 0.00555 -3.13074 D32 -0.00167 0.00007 -0.00135 0.00414 0.00279 0.00113 D33 0.00651 -0.00030 0.00172 -0.00942 -0.00769 -0.00117 D34 3.13630 -0.00015 -0.00156 -0.00401 -0.00555 3.13074 D35 -3.12812 -0.00021 0.00463 -0.00955 -0.00492 -3.13304 D36 0.00167 -0.00007 0.00135 -0.00414 -0.00279 -0.00113 D37 -0.01916 0.00023 -0.01460 0.01402 -0.00056 -0.01972 D38 3.13151 0.00004 -0.01260 0.00603 -0.00656 3.12495 D39 3.13420 0.00008 -0.01130 0.00860 -0.00268 3.13152 D40 0.00168 -0.00011 -0.00930 0.00062 -0.00868 -0.00700 Item Value Threshold Converged? Maximum Force 0.002741 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.091577 0.001800 NO RMS Displacement 0.026642 0.001200 NO Predicted change in Energy=-1.620618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001050 -0.041701 -0.036784 2 7 0 0.081002 0.140823 1.405460 3 6 0 1.393122 -0.041701 2.009447 4 1 0 1.298319 -0.429555 3.028438 5 1 0 1.949294 -0.780045 1.428749 6 1 0 1.984924 0.887789 2.051334 7 6 0 -0.827828 0.998910 2.023746 8 6 0 -1.990753 1.445820 1.354801 9 6 0 -2.927985 2.253722 1.993948 10 6 0 -2.717937 2.656209 3.309607 11 6 0 -1.571332 2.253722 3.988116 12 6 0 -0.632669 1.445820 3.351073 13 1 0 0.255508 1.163669 3.901863 14 1 0 -1.402247 2.575357 5.010062 15 35 0 -4.001214 3.778987 4.182633 16 1 0 -3.816441 2.575357 1.461397 17 1 0 -2.176905 1.163669 0.326416 18 1 0 -0.981562 -0.429555 -0.322799 19 1 0 0.179412 0.887789 -0.602621 20 1 0 0.745415 -0.780045 -0.340855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455945 0.000000 3 C 2.474860 1.455945 0.000000 4 H 3.350959 2.107428 1.094423 0.000000 5 H 2.547272 2.083040 1.091645 1.762276 0.000000 6 H 3.026540 2.144768 1.102694 1.778076 1.780604 7 C 2.452691 1.394476 2.452691 2.751440 3.351285 8 C 2.848949 2.449031 3.753917 4.139577 4.525916 9 C 4.239350 3.723529 4.892973 5.111927 5.771573 10 C 5.086250 4.217464 5.086250 5.072604 6.093317 11 C 4.892973 3.723529 4.239350 4.044238 5.305555 12 C 3.753917 2.449031 2.848949 2.711059 3.913610 13 H 4.126816 2.703460 2.515616 2.094920 3.572567 14 H 5.855672 4.595666 4.864851 4.499933 5.942841 15 Br 6.958395 6.132978 6.958395 6.865060 7.986063 16 H 4.864851 4.595666 5.855672 6.135624 6.671093 17 H 2.515616 2.703460 4.126816 4.681504 4.692408 18 H 1.094423 2.107428 3.350959 4.053227 3.432300 19 H 1.102694 2.144768 3.026540 4.021435 3.168693 20 H 1.091645 2.083040 2.547272 3.432300 2.140285 6 7 8 9 10 6 H 0.000000 7 C 2.815081 0.000000 8 C 4.074625 1.414076 0.000000 9 C 5.099583 2.446652 1.392702 0.000000 10 C 5.179523 2.823577 2.411452 1.391788 0.000000 11 C 4.273624 2.446652 2.786211 2.411891 1.391788 12 C 2.975318 1.414076 2.414434 2.786211 2.411452 13 H 2.547832 2.174417 3.407760 3.868202 3.379322 14 H 4.803633 3.425380 3.870805 3.395331 2.151540 15 Br 6.981069 4.739199 4.181179 2.875517 1.915622 16 H 6.070564 3.425380 2.149500 1.084625 2.151540 17 H 4.513566 2.174417 1.082515 2.129084 3.379322 18 H 4.021435 2.751440 2.711059 4.044238 5.072604 19 H 3.209884 2.815081 2.975318 4.273624 5.179523 20 H 3.168693 3.351285 3.913610 5.305555 6.093317 11 12 13 14 15 11 C 0.000000 12 C 1.392702 0.000000 13 H 2.129084 1.082515 0.000000 14 H 1.084625 2.149500 2.443178 0.000000 15 Br 2.875517 4.181179 5.003839 2.981274 0.000000 16 H 3.395331 3.870805 4.952727 4.292010 2.981274 17 H 3.868202 3.407760 4.324403 4.952727 5.003839 18 H 5.111927 4.139577 4.681504 6.135624 6.865060 19 H 5.099583 4.074625 4.513566 6.070564 6.981069 20 H 5.771573 4.525916 4.692408 6.671093 7.986063 16 17 18 19 20 16 H 0.000000 17 H 2.443178 0.000000 18 H 4.499933 2.094920 0.000000 19 H 4.803633 2.547832 1.778076 0.000000 20 H 5.942841 3.572567 1.762276 1.780604 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.160660 -3.847050 1.237430 2 7 0 0.122916 -3.134219 0.000000 3 6 0 -0.160660 -3.847050 -1.237430 4 1 0 0.533228 -3.541323 -2.026614 5 1 0 -0.015480 -4.915987 -1.070143 6 1 0 -1.187951 -3.687227 -1.604942 7 6 0 0.061609 -1.741092 0.000000 8 6 0 0.037077 -1.005132 1.207217 9 6 0 0.037077 0.387570 1.205945 10 6 0 0.037782 1.082385 0.000000 11 6 0 0.037077 0.387570 -1.205945 12 6 0 0.037077 -1.005132 -1.207217 13 1 0 0.020628 -1.514614 -2.162202 14 1 0 0.027450 0.928501 -2.146005 15 35 0 0.023587 2.997955 0.000000 16 1 0 0.027450 0.928501 2.146005 17 1 0 0.020628 -1.514614 2.162202 18 1 0 0.533228 -3.541323 2.026614 19 1 0 -1.187951 -3.687227 1.604942 20 1 0 -0.015480 -4.915987 1.070143 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4786583 0.3665026 0.3333913 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3228092655 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.30D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000000 0.000000 -0.002844 Ang= -0.33 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') (A') (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') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.32070874 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0066 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 -0.000444621 0.000156061 0.001165919 2 7 0.001357495 0.000990366 -0.000923518 3 6 -0.001247735 0.000156061 -0.000014592 4 1 0.000142999 -0.000529646 0.000103073 5 1 0.000335832 -0.000151736 -0.000102582 6 1 -0.000000620 0.000048398 -0.000109808 7 6 0.000221158 0.000332960 -0.000150456 8 6 -0.000164621 -0.000136204 0.001352069 9 6 0.001004044 0.000142220 -0.000023785 10 6 -0.000336210 -0.000283858 0.000228727 11 6 0.000390828 0.000142220 -0.000925161 12 6 -0.001318058 -0.000136204 -0.000343388 13 1 0.000013287 -0.000128636 0.000366071 14 1 0.000210492 0.000139850 0.000148858 15 35 -0.000044780 -0.000120081 0.000030464 16 1 -0.000061161 0.000139850 -0.000250449 17 1 -0.000335616 -0.000128636 -0.000146787 18 1 -0.000043360 -0.000529646 -0.000170859 19 1 0.000101909 0.000048398 0.000040900 20 1 0.000218739 -0.000151736 -0.000274699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357495 RMS 0.000491739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684994 RMS 0.000253581 Search for a local minimum. Step number 5 out of a maximum of 103 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 3 4 5 DE= -2.11D-04 DEPred=-1.62D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.3054D+00 6.2190D-01 Trust test= 1.30D+00 RLast= 2.07D-01 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00315 0.00891 0.01161 0.01579 0.02348 Eigenvalues --- 0.02769 0.02787 0.02828 0.02838 0.02882 Eigenvalues --- 0.02887 0.02913 0.03292 0.07074 0.07222 Eigenvalues --- 0.07561 0.07583 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16065 Eigenvalues --- 0.16071 0.16747 0.18965 0.21994 0.22300 Eigenvalues --- 0.23018 0.24023 0.24689 0.24998 0.24999 Eigenvalues --- 0.32065 0.32099 0.32179 0.32195 0.32217 Eigenvalues --- 0.32498 0.33191 0.33355 0.33628 0.34231 Eigenvalues --- 0.36894 0.37070 0.44288 0.49952 0.50071 Eigenvalues --- 0.54816 0.56610 0.57329 0.61973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.50898865D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28376 0.10877 -0.39253 Iteration 1 RMS(Cart)= 0.01689469 RMS(Int)= 0.00052486 Iteration 2 RMS(Cart)= 0.00037674 RMS(Int)= 0.00047056 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00047056 ClnCor: largest displacement from symmetrization is 6.87D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75134 -0.00068 -0.00307 -0.00037 -0.00344 2.74789 R2 2.06816 0.00027 0.00102 0.00021 0.00123 2.06938 R3 2.08379 0.00004 0.00031 -0.00032 -0.00001 2.08378 R4 2.06291 0.00033 -0.00076 0.00104 0.00027 2.06318 R5 2.75134 -0.00068 -0.00307 -0.00037 -0.00344 2.74789 R6 2.63518 0.00038 -0.00897 0.00410 -0.00487 2.63031 R7 2.06816 0.00027 0.00102 0.00021 0.00123 2.06938 R8 2.06291 0.00033 -0.00076 0.00104 0.00027 2.06318 R9 2.08379 0.00004 0.00031 -0.00032 -0.00001 2.08378 R10 2.67222 -0.00038 0.00176 -0.00102 0.00073 2.67295 R11 2.67222 -0.00038 0.00176 -0.00102 0.00073 2.67295 R12 2.63183 -0.00053 -0.00034 -0.00051 -0.00085 2.63098 R13 2.04566 0.00023 0.00000 0.00028 0.00028 2.04594 R14 2.63010 -0.00036 -0.00031 -0.00017 -0.00046 2.62964 R15 2.04964 0.00021 0.00022 0.00010 0.00032 2.04997 R16 2.63010 -0.00036 -0.00031 -0.00017 -0.00046 2.62964 R17 3.62000 -0.00003 0.00200 -0.00153 0.00047 3.62047 R18 2.63183 -0.00053 -0.00034 -0.00051 -0.00085 2.63098 R19 2.04964 0.00021 0.00022 0.00010 0.00032 2.04997 R20 2.04566 0.00023 0.00000 0.00028 0.00028 2.04594 A1 1.93116 0.00025 -0.00066 0.00187 0.00121 1.93237 A2 1.97551 -0.00014 0.00026 -0.00059 -0.00033 1.97518 A3 1.89998 0.00016 0.00031 0.00068 0.00099 1.90097 A4 1.88583 0.00014 -0.00250 0.00224 -0.00026 1.88557 A5 1.87520 -0.00030 0.00329 -0.00332 -0.00003 1.87516 A6 1.89325 -0.00012 -0.00051 -0.00112 -0.00163 1.89162 A7 2.03165 -0.00001 0.01424 -0.00105 0.01073 2.04238 A8 2.07209 0.00005 0.00965 -0.00074 0.00627 2.07836 A9 2.07209 0.00005 0.00965 -0.00074 0.00627 2.07836 A10 1.93116 0.00025 -0.00066 0.00187 0.00121 1.93237 A11 1.89998 0.00016 0.00031 0.00068 0.00099 1.90097 A12 1.97551 -0.00014 0.00026 -0.00059 -0.00033 1.97518 A13 1.87520 -0.00030 0.00329 -0.00332 -0.00003 1.87516 A14 1.88583 0.00014 -0.00250 0.00224 -0.00026 1.88557 A15 1.89325 -0.00012 -0.00051 -0.00112 -0.00163 1.89162 A16 2.11848 0.00031 -0.00052 0.00119 0.00068 2.11916 A17 2.11848 0.00031 -0.00052 0.00119 0.00068 2.11916 A18 2.04615 -0.00061 0.00118 -0.00242 -0.00133 2.04483 A19 2.11726 0.00037 -0.00137 0.00191 0.00049 2.11776 A20 2.10418 0.00004 -0.00126 0.00090 -0.00034 2.10385 A21 2.06173 -0.00041 0.00263 -0.00280 -0.00015 2.06158 A22 2.09441 0.00016 -0.00000 0.00049 0.00046 2.09488 A23 2.09201 -0.00020 0.00120 -0.00151 -0.00029 2.09172 A24 2.09672 0.00004 -0.00121 0.00104 -0.00016 2.09656 A25 2.09618 -0.00043 0.00132 -0.00188 -0.00058 2.09561 A26 2.09348 0.00022 -0.00066 0.00094 0.00029 2.09377 A27 2.09348 0.00022 -0.00066 0.00094 0.00029 2.09377 A28 2.09441 0.00016 -0.00000 0.00049 0.00046 2.09488 A29 2.09672 0.00004 -0.00121 0.00104 -0.00016 2.09656 A30 2.09201 -0.00020 0.00120 -0.00151 -0.00029 2.09172 A31 2.11726 0.00037 -0.00137 0.00191 0.00049 2.11776 A32 2.10418 0.00004 -0.00126 0.00090 -0.00034 2.10385 A33 2.06173 -0.00041 0.00263 -0.00280 -0.00015 2.06158 D1 2.59567 -0.00038 -0.04684 -0.00765 -0.05469 2.54098 D2 -1.03258 -0.00017 0.01248 -0.01318 -0.00050 -1.03309 D3 -1.56796 -0.00012 -0.05039 -0.00378 -0.05438 -1.62234 D4 1.08697 0.00009 0.00893 -0.00932 -0.00019 1.08678 D5 0.53876 -0.00025 -0.05065 -0.00511 -0.05596 0.48280 D6 -3.08949 -0.00004 0.00867 -0.01064 -0.00177 -3.09126 D7 -2.59567 0.00038 0.04684 0.00765 0.05469 -2.54098 D8 -0.53876 0.00025 0.05065 0.00511 0.05596 -0.48280 D9 1.56796 0.00012 0.05039 0.00378 0.05438 1.62234 D10 1.03258 0.00017 -0.01248 0.01318 0.00050 1.03309 D11 3.08949 0.00004 -0.00867 0.01064 0.00177 3.09126 D12 -1.08697 -0.00009 -0.00893 0.00932 0.00019 -1.08678 D13 0.25549 -0.00009 -0.03494 0.00473 -0.03010 0.22539 D14 -2.89910 -0.00011 -0.02759 0.00103 -0.02646 -2.92556 D15 2.89910 0.00011 0.02759 -0.00103 0.02646 2.92556 D16 -0.25549 0.00009 0.03494 -0.00473 0.03010 -0.22539 D17 3.09011 0.00026 -0.00697 0.01105 0.00408 3.09418 D18 -0.04834 0.00014 -0.00783 0.00749 -0.00034 -0.04867 D19 -0.03900 0.00027 -0.01400 0.01458 0.00058 -0.03843 D20 3.10574 0.00015 -0.01485 0.01102 -0.00384 3.10190 D21 -3.09011 -0.00026 0.00697 -0.01105 -0.00408 -3.09418 D22 0.04834 -0.00014 0.00783 -0.00749 0.00034 0.04867 D23 0.03900 -0.00027 0.01400 -0.01458 -0.00058 0.03843 D24 -3.10574 -0.00015 0.01485 -0.01102 0.00384 -3.10190 D25 0.01972 -0.00022 0.00657 -0.00921 -0.00265 0.01707 D26 -3.13152 -0.00013 0.00573 -0.00695 -0.00123 -3.13275 D27 -3.12495 -0.00010 0.00740 -0.00573 0.00166 -3.12329 D28 0.00700 -0.00001 0.00655 -0.00346 0.00308 0.01008 D29 0.00117 0.00017 0.00142 0.00333 0.00475 0.00592 D30 3.13304 0.00014 -0.00064 0.00454 0.00390 3.13694 D31 -3.13074 0.00009 0.00226 0.00107 0.00333 -3.12742 D32 0.00113 0.00006 0.00020 0.00228 0.00248 0.00360 D33 -0.00117 -0.00017 -0.00142 -0.00333 -0.00475 -0.00592 D34 3.13074 -0.00009 -0.00226 -0.00107 -0.00333 3.12742 D35 -3.13304 -0.00014 0.00064 -0.00454 -0.00390 -3.13694 D36 -0.00113 -0.00006 -0.00020 -0.00228 -0.00248 -0.00360 D37 -0.01972 0.00022 -0.00657 0.00921 0.00265 -0.01707 D38 3.12495 0.00010 -0.00740 0.00573 -0.00166 3.12329 D39 3.13152 0.00013 -0.00573 0.00695 0.00123 3.13275 D40 -0.00700 0.00001 -0.00655 0.00346 -0.00308 -0.01008 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.064748 0.001800 NO RMS Displacement 0.016897 0.001200 NO Predicted change in Energy=-7.055737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001862 -0.045712 -0.037882 2 7 0 0.091918 0.163630 1.398034 3 6 0 1.393074 -0.045712 2.012559 4 1 0 1.283371 -0.459331 3.020559 5 1 0 1.951736 -0.772585 1.419636 6 1 0 1.991938 0.877299 2.085597 7 6 0 -0.821288 1.010668 2.019297 8 6 0 -1.986849 1.454896 1.352337 9 6 0 -2.927032 2.256741 1.993797 10 6 0 -2.720415 2.654121 3.311293 11 6 0 -1.570842 2.256741 3.987285 12 6 0 -0.628944 1.454896 3.348346 13 1 0 0.262214 1.178209 3.897384 14 1 0 -1.402555 2.576875 5.010015 15 35 0 -4.011689 3.763840 4.189759 16 1 0 -3.816510 2.576875 1.461700 17 1 0 -2.170277 1.178209 0.321823 18 1 0 -0.979722 -0.459331 -0.306002 19 1 0 0.150118 0.877299 -0.621727 20 1 0 0.754788 -0.772585 -0.339780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.454123 0.000000 3 C 2.479951 1.454123 0.000000 4 H 3.343197 2.107186 1.095071 0.000000 5 H 2.543472 2.082280 1.091790 1.762894 0.000000 6 H 3.055544 2.142928 1.102688 1.778426 1.779673 7 C 2.453443 1.391900 2.453443 2.755542 3.351007 8 C 2.850387 2.447596 3.756540 4.140238 4.525335 9 C 4.240947 3.721573 4.895402 5.114566 5.771383 10 C 5.088870 4.215723 5.088870 5.080199 6.095054 11 C 4.895402 3.721573 4.240947 4.056863 5.308314 12 C 3.756540 2.447596 2.850387 2.725556 3.916823 13 H 4.129654 2.702799 2.515828 2.119698 3.577613 14 H 5.858427 4.593866 4.866030 4.515604 5.946509 15 Br 6.961633 6.131462 6.961633 6.873126 7.988439 16 H 4.866030 4.593866 5.858427 6.136560 6.670331 17 H 2.515828 2.702799 4.129654 4.678931 4.690606 18 H 1.095071 2.107186 3.343197 4.023382 3.416051 19 H 1.102688 2.142928 3.055544 4.041917 3.183568 20 H 1.091790 2.082280 2.543472 3.416051 2.127964 6 7 8 9 10 6 H 0.000000 7 C 2.817166 0.000000 8 C 4.086812 1.414463 0.000000 9 C 5.109555 2.446938 1.392254 0.000000 10 C 5.183213 2.824336 2.411176 1.391544 0.000000 11 C 4.267631 2.446938 2.785492 2.411068 1.391544 12 C 2.966003 1.414463 2.414116 2.785492 2.411176 13 H 2.522907 2.174686 3.407654 3.867579 3.379038 14 H 4.792010 3.425678 3.870251 3.394715 2.151368 15 Br 6.985925 4.740202 4.181167 2.875774 1.915872 16 H 6.084067 3.425678 2.149059 1.084796 2.151368 17 H 4.530505 2.174686 1.082664 2.128710 3.379038 18 H 4.041917 2.755542 2.725556 4.056863 5.080199 19 H 3.274432 2.817166 2.966003 4.267631 5.183213 20 H 3.183568 3.351007 3.916823 5.308314 6.095054 11 12 13 14 15 11 C 0.000000 12 C 1.392254 0.000000 13 H 2.128710 1.082664 0.000000 14 H 1.084796 2.149059 2.442472 0.000000 15 Br 2.875774 4.181167 5.003720 2.981491 0.000000 16 H 3.394715 3.870251 4.952253 4.291587 2.981491 17 H 3.867579 3.407654 4.324541 4.952253 5.003720 18 H 5.114566 4.140238 4.678931 6.136560 6.873126 19 H 5.109555 4.086812 4.530505 6.084067 6.985925 20 H 5.771383 4.525335 4.690606 6.670331 7.988439 16 17 18 19 20 16 H 0.000000 17 H 2.442472 0.000000 18 H 4.515604 2.119698 0.000000 19 H 4.792010 2.522907 1.778426 0.000000 20 H 5.946509 3.577613 1.762894 1.779673 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.140426 -3.849602 1.239975 2 7 0 0.108951 -3.132145 0.000000 3 6 0 -0.140426 -3.849602 -1.239975 4 1 0 0.576491 -3.550162 -2.011691 5 1 0 -0.004318 -4.918483 -1.063982 6 1 0 -1.156494 -3.689203 -1.637216 7 6 0 0.052618 -1.741386 0.000000 8 6 0 0.028423 -1.004411 1.207058 9 6 0 0.028423 0.387842 1.205534 10 6 0 0.031986 1.082876 -0.000000 11 6 0 0.028423 0.387842 -1.205534 12 6 0 0.028423 -1.004411 -1.207058 13 1 0 0.008119 -1.513645 -2.162270 14 1 0 0.017897 0.928752 -2.145794 15 35 0 0.024265 2.998732 -0.000000 16 1 0 0.017897 0.928752 2.145794 17 1 0 0.008119 -1.513645 2.162270 18 1 0 0.576491 -3.550162 2.011691 19 1 0 -1.156494 -3.689203 1.637216 20 1 0 -0.004318 -4.918483 1.063982 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4802865 0.3663562 0.3331761 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.2907979603 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.29D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000751 Ang= -0.09 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') (A') (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') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.32078687 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0066 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 -0.000449434 0.000206745 0.000425072 2 7 0.000980781 0.000267209 -0.000667235 3 6 -0.000560416 0.000206745 0.000261938 4 1 0.000143186 -0.000343534 0.000151225 5 1 0.000222412 -0.000033992 0.000016373 6 1 -0.000063560 -0.000006489 -0.000062150 7 6 -0.000231736 0.000928028 0.000157652 8 6 0.000252314 -0.000275818 0.000776995 9 6 0.000498050 0.000122070 -0.000078314 10 6 -0.000379312 -0.000004514 0.000258050 11 6 0.000255737 0.000122070 -0.000434494 12 6 -0.000630055 -0.000275818 -0.000520015 13 1 0.000018277 -0.000279225 0.000324877 14 1 0.000181880 0.000071331 0.000065598 15 35 0.000038732 -0.000112900 -0.000026350 16 1 0.000005775 0.000071331 -0.000193262 17 1 -0.000295467 -0.000279225 -0.000136302 18 1 -0.000088079 -0.000343534 -0.000188715 19 1 0.000034467 -0.000006489 0.000081942 20 1 0.000066445 -0.000033992 -0.000212886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980781 RMS 0.000326924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642387 RMS 0.000182797 Search for a local minimum. Step number 6 out of a maximum of 103 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 3 4 5 6 DE= -7.81D-05 DEPred=-7.06D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.3054D+00 4.4354D-01 Trust test= 1.11D+00 RLast= 1.48D-01 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00891 0.01167 0.01579 0.02347 Eigenvalues --- 0.02769 0.02800 0.02838 0.02866 0.02882 Eigenvalues --- 0.02892 0.02932 0.03173 0.07072 0.07201 Eigenvalues --- 0.07550 0.07576 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16046 Eigenvalues --- 0.16073 0.16589 0.18962 0.21995 0.22831 Eigenvalues --- 0.23058 0.24160 0.24999 0.24999 0.25699 Eigenvalues --- 0.32065 0.32093 0.32179 0.32193 0.32217 Eigenvalues --- 0.32461 0.33191 0.33369 0.33628 0.34265 Eigenvalues --- 0.36894 0.38054 0.44322 0.50065 0.50468 Eigenvalues --- 0.54817 0.56614 0.57329 0.62018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-7.64082966D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83456 -2.00000 -0.04303 0.20847 Iteration 1 RMS(Cart)= 0.02343368 RMS(Int)= 0.00050479 Iteration 2 RMS(Cart)= 0.00073159 RMS(Int)= 0.00003605 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003605 ClnCor: largest displacement from symmetrization is 5.69D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74789 -0.00005 -0.00463 0.00187 -0.00275 2.74514 R2 2.06938 0.00025 0.00167 0.00088 0.00256 2.07194 R3 2.08378 -0.00004 -0.00019 -0.00029 -0.00048 2.08330 R4 2.06318 0.00013 0.00092 -0.00081 0.00011 2.06329 R5 2.74789 -0.00005 -0.00463 0.00187 -0.00275 2.74514 R6 2.63031 0.00033 -0.00396 -0.00153 -0.00549 2.62482 R7 2.06938 0.00025 0.00167 0.00088 0.00256 2.07194 R8 2.06318 0.00013 0.00092 -0.00081 0.00011 2.06329 R9 2.08378 -0.00004 -0.00019 -0.00029 -0.00048 2.08330 R10 2.67295 -0.00052 0.00038 -0.00107 -0.00068 2.67227 R11 2.67295 -0.00052 0.00038 -0.00107 -0.00068 2.67227 R12 2.63098 -0.00022 -0.00136 0.00040 -0.00096 2.63002 R13 2.04594 0.00025 0.00050 0.00086 0.00136 2.04730 R14 2.62964 -0.00001 -0.00067 0.00083 0.00015 2.62979 R15 2.04997 0.00011 0.00047 0.00004 0.00051 2.05047 R16 2.62964 -0.00001 -0.00067 0.00083 0.00015 2.62979 R17 3.62047 -0.00010 -0.00021 -0.00025 -0.00046 3.62001 R18 2.63098 -0.00022 -0.00136 0.00040 -0.00096 2.63002 R19 2.04997 0.00011 0.00047 0.00004 0.00051 2.05047 R20 2.04594 0.00025 0.00050 0.00086 0.00136 2.04730 A1 1.93237 0.00024 0.00256 0.00110 0.00366 1.93603 A2 1.97518 -0.00017 -0.00074 -0.00149 -0.00223 1.97294 A3 1.90097 0.00020 0.00159 0.00126 0.00285 1.90382 A4 1.88557 0.00004 0.00090 -0.00162 -0.00072 1.88485 A5 1.87516 -0.00024 -0.00183 0.00099 -0.00085 1.87431 A6 1.89162 -0.00009 -0.00267 -0.00015 -0.00283 1.88880 A7 2.04238 0.00064 0.01177 0.00725 0.01909 2.06147 A8 2.07836 -0.00031 0.00623 -0.00303 0.00318 2.08154 A9 2.07836 -0.00031 0.00623 -0.00303 0.00318 2.08154 A10 1.93237 0.00024 0.00256 0.00110 0.00366 1.93603 A11 1.90097 0.00020 0.00159 0.00126 0.00285 1.90382 A12 1.97518 -0.00017 -0.00074 -0.00149 -0.00223 1.97294 A13 1.87516 -0.00024 -0.00183 0.00099 -0.00085 1.87431 A14 1.88557 0.00004 0.00090 -0.00162 -0.00072 1.88485 A15 1.89162 -0.00009 -0.00267 -0.00015 -0.00283 1.88880 A16 2.11916 0.00002 0.00153 -0.00169 -0.00015 2.11901 A17 2.11916 0.00002 0.00153 -0.00169 -0.00015 2.11901 A18 2.04483 -0.00005 -0.00308 0.00336 0.00032 2.04514 A19 2.11776 0.00013 0.00165 -0.00177 -0.00012 2.11764 A20 2.10385 0.00004 0.00007 -0.00015 -0.00009 2.10376 A21 2.06158 -0.00017 -0.00171 0.00192 0.00020 2.06178 A22 2.09488 0.00006 0.00085 -0.00010 0.00075 2.09563 A23 2.09172 -0.00015 -0.00119 -0.00027 -0.00146 2.09025 A24 2.09656 0.00010 0.00036 0.00037 0.00073 2.09729 A25 2.09561 -0.00031 -0.00178 0.00051 -0.00126 2.09434 A26 2.09377 0.00016 0.00088 -0.00025 0.00064 2.09441 A27 2.09377 0.00016 0.00088 -0.00025 0.00064 2.09441 A28 2.09488 0.00006 0.00085 -0.00010 0.00075 2.09563 A29 2.09656 0.00010 0.00036 0.00037 0.00073 2.09729 A30 2.09172 -0.00015 -0.00119 -0.00027 -0.00146 2.09025 A31 2.11776 0.00013 0.00165 -0.00177 -0.00012 2.11764 A32 2.10385 0.00004 0.00007 -0.00015 -0.00009 2.10376 A33 2.06158 -0.00017 -0.00171 0.00192 0.00020 2.06178 D1 2.54098 -0.00014 -0.07444 -0.00323 -0.07771 2.46327 D2 -1.03309 -0.00014 -0.00777 -0.00104 -0.00875 -1.04184 D3 -1.62234 -0.00002 -0.07192 -0.00557 -0.07754 -1.69988 D4 1.08678 -0.00003 -0.00524 -0.00338 -0.00858 1.07820 D5 0.48280 -0.00011 -0.07468 -0.00585 -0.08058 0.40221 D6 -3.09126 -0.00011 -0.00801 -0.00366 -0.01163 -3.10289 D7 -2.54098 0.00014 0.07444 0.00323 0.07771 -2.46327 D8 -0.48280 0.00011 0.07468 0.00585 0.08058 -0.40221 D9 1.62234 0.00002 0.07192 0.00557 0.07754 1.69988 D10 1.03309 0.00014 0.00777 0.00104 0.00875 1.04184 D11 3.09126 0.00011 0.00801 0.00366 0.01163 3.10289 D12 -1.08678 0.00003 0.00524 0.00338 0.00858 -1.07820 D13 0.22539 -0.00010 -0.03595 -0.00201 -0.03781 0.18758 D14 -2.92556 -0.00013 -0.03327 -0.00277 -0.03589 -2.96145 D15 2.92556 0.00013 0.03327 0.00277 0.03589 2.96145 D16 -0.22539 0.00010 0.03595 0.00201 0.03781 -0.18758 D17 3.09418 0.00022 0.01122 0.00238 0.01360 3.10779 D18 -0.04867 0.00018 0.00367 0.00608 0.00974 -0.03894 D19 -0.03843 0.00026 0.00862 0.00314 0.01176 -0.02667 D20 3.10190 0.00021 0.00106 0.00684 0.00789 3.10979 D21 -3.09418 -0.00022 -0.01122 -0.00238 -0.01360 -3.10779 D22 0.04867 -0.00018 -0.00367 -0.00608 -0.00974 0.03894 D23 0.03843 -0.00026 -0.00862 -0.00314 -0.01176 0.02667 D24 -3.10190 -0.00021 -0.00106 -0.00684 -0.00789 -3.10979 D25 0.01707 -0.00016 -0.00836 0.00048 -0.00789 0.00919 D26 -3.13275 -0.00011 -0.00534 -0.00012 -0.00546 -3.13821 D27 -3.12329 -0.00012 -0.00098 -0.00313 -0.00411 -3.12740 D28 0.01008 -0.00007 0.00205 -0.00373 -0.00168 0.00839 D29 0.00592 0.00006 0.00784 -0.00434 0.00350 0.00942 D30 3.13694 0.00008 0.00743 -0.00218 0.00525 -3.14099 D31 -3.12742 0.00001 0.00482 -0.00374 0.00107 -3.12634 D32 0.00360 0.00003 0.00440 -0.00158 0.00282 0.00643 D33 -0.00592 -0.00006 -0.00784 0.00434 -0.00350 -0.00942 D34 3.12742 -0.00001 -0.00482 0.00374 -0.00107 3.12634 D35 -3.13694 -0.00008 -0.00743 0.00218 -0.00525 3.14099 D36 -0.00360 -0.00003 -0.00440 0.00158 -0.00282 -0.00643 D37 -0.01707 0.00016 0.00836 -0.00048 0.00789 -0.00919 D38 3.12329 0.00012 0.00098 0.00313 0.00411 3.12740 D39 3.13275 0.00011 0.00534 0.00012 0.00546 3.13821 D40 -0.01008 0.00007 -0.00205 0.00373 0.00168 -0.00839 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.106143 0.001800 NO RMS Displacement 0.023483 0.001200 NO Predicted change in Energy=-3.341920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009085 -0.048046 -0.040156 2 7 0 0.106701 0.191269 1.387976 3 6 0 1.392536 -0.048046 2.020112 4 1 0 1.263916 -0.502182 3.009740 5 1 0 1.964683 -0.750401 1.410622 6 1 0 1.991020 0.869766 2.141766 7 6 0 -0.813401 1.022471 2.013932 8 6 0 -1.982660 1.459897 1.349718 9 6 0 -2.923120 2.260212 1.991583 10 6 0 -2.718606 2.655697 3.310062 11 6 0 -1.567346 2.260212 3.984459 12 6 0 -0.624969 1.459897 3.345411 13 1 0 0.266010 1.181612 3.895354 14 1 0 -1.398345 2.578716 5.007864 15 35 0 -4.014863 3.756458 4.191918 16 1 0 -3.812963 2.578716 1.458575 17 1 0 -2.166994 1.181612 0.319038 18 1 0 -0.976803 -0.502182 -0.283933 19 1 0 0.097536 0.869766 -0.641499 20 1 0 0.767926 -0.750401 -0.348511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452666 0.000000 3 C 2.491836 1.452666 0.000000 4 H 3.335961 2.109535 1.096424 0.000000 5 H 2.548297 2.083111 1.091848 1.763480 0.000000 6 H 3.098964 2.139910 1.102434 1.778848 1.777697 7 C 2.451980 1.388994 2.451980 2.762508 3.350344 8 C 2.846162 2.444649 3.757029 4.140734 4.524449 9 C 4.236463 3.718156 4.894257 5.118470 5.769915 10 C 5.086815 4.213096 5.086815 5.091451 6.094470 11 C 4.894257 3.718156 4.236463 4.073935 5.306944 12 C 3.757029 2.444649 2.846162 2.744142 3.916008 13 H 4.132308 2.700574 2.509512 2.148323 3.576598 14 H 5.857681 4.590061 4.859584 4.535645 5.944168 15 Br 6.959235 6.128618 6.959235 6.884698 7.987637 16 H 4.859584 4.590061 5.857681 6.137813 6.668322 17 H 2.509512 2.700574 4.132308 4.673990 4.689881 18 H 1.096424 2.109535 3.335961 3.983604 3.403743 19 H 1.102434 2.139910 3.098964 4.071146 3.212846 20 H 1.091848 2.083111 2.548297 3.403743 2.127623 6 7 8 9 10 6 H 0.000000 7 C 2.811483 0.000000 8 C 4.094597 1.414103 0.000000 9 C 5.109272 2.446102 1.391747 0.000000 10 C 5.170594 2.824391 2.411328 1.391625 0.000000 11 C 4.241559 2.446102 2.784753 2.410327 1.391625 12 C 2.939458 1.414103 2.413735 2.784753 2.411328 13 H 2.479512 2.174903 3.407964 3.867592 3.379856 14 H 4.756346 3.424572 3.869782 3.394751 2.152103 15 Br 6.971853 4.740007 4.181166 2.876131 1.915627 16 H 6.088799 3.424572 2.147933 1.085064 2.152103 17 H 4.550677 2.174903 1.083385 2.128970 3.379856 18 H 4.071146 2.762508 2.744142 4.073935 5.091451 19 H 3.366280 2.811483 2.939458 4.241559 5.170594 20 H 3.212846 3.350344 3.916008 5.306944 6.094470 11 12 13 14 15 11 C 0.000000 12 C 1.391747 0.000000 13 H 2.128970 1.083385 0.000000 14 H 1.085064 2.147933 2.441241 0.000000 15 Br 2.876131 4.181166 5.004364 2.983120 0.000000 16 H 3.394751 3.869782 4.952556 4.292766 2.983120 17 H 3.867592 3.407964 4.325453 4.952556 5.004364 18 H 5.118470 4.140734 4.673990 6.137813 6.884698 19 H 5.109272 4.094597 4.550677 6.088799 6.971853 20 H 5.769915 4.524449 4.689881 6.668322 7.987637 16 17 18 19 20 16 H 0.000000 17 H 2.441241 0.000000 18 H 4.535645 2.148323 0.000000 19 H 4.756346 2.479512 1.778848 0.000000 20 H 5.944168 3.576598 1.763480 1.777697 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.130802 -3.846827 1.245918 2 7 0 0.080294 -3.130331 0.000000 3 6 0 -0.130802 -3.846827 -1.245918 4 1 0 0.621989 -3.565565 -1.991802 5 1 0 -0.025357 -4.918205 -1.063811 6 1 0 -1.126884 -3.667895 -1.683140 7 6 0 0.040199 -1.741916 0.000000 8 6 0 0.023413 -1.005115 1.206867 9 6 0 0.023413 0.386631 1.205163 10 6 0 0.029088 1.082453 -0.000000 11 6 0 0.023413 0.386631 -1.205163 12 6 0 0.023413 -1.005115 -1.206867 13 1 0 0.005349 -1.514752 -2.162727 14 1 0 0.013510 0.926421 -2.146383 15 35 0 0.030077 2.998080 -0.000000 16 1 0 0.013510 0.926421 2.146383 17 1 0 0.005349 -1.514752 2.162727 18 1 0 0.621989 -3.565565 1.991802 19 1 0 -1.126884 -3.667895 1.683140 20 1 0 -0.025357 -4.918205 1.063811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4738856 0.3666807 0.3332934 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.4034134623 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.28D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000478 Ang= 0.05 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') (A') (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') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.32084653 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0066 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 0.000077690 -0.000108922 -0.000227135 2 7 0.000343727 -0.000392534 -0.000233841 3 6 0.000239795 -0.000108922 0.000011146 4 1 -0.000001800 -0.000033560 -0.000136098 5 1 -0.000028089 0.000016491 -0.000110438 6 1 -0.000132040 -0.000009695 0.000020834 7 6 -0.000510389 0.000676470 0.000347223 8 6 0.000239848 0.000006685 -0.000224916 9 6 -0.000218086 0.000049575 -0.000034368 10 6 -0.000081369 0.000105670 0.000055356 11 6 -0.000048119 0.000049575 0.000215469 12 6 0.000297279 0.000006685 -0.000140497 13 1 -0.000277968 -0.000102288 0.000015418 14 1 -0.000031755 -0.000020266 -0.000040536 15 35 0.000071179 0.000014356 -0.000048423 16 1 0.000026043 -0.000020266 0.000044422 17 1 -0.000116417 -0.000102288 0.000252886 18 1 0.000125928 -0.000033560 0.000051652 19 1 -0.000067867 -0.000009695 0.000115164 20 1 0.000092407 0.000016491 0.000066681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676470 RMS 0.000179609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026759 RMS 0.000144336 Search for a local minimum. Step number 7 out of a maximum of 103 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 4 5 6 7 DE= -5.97D-05 DEPred=-3.34D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.3054D+00 6.3575D-01 Trust test= 1.79D+00 RLast= 2.12D-01 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00891 0.01240 0.01579 0.02346 Eigenvalues --- 0.02653 0.02769 0.02807 0.02838 0.02882 Eigenvalues --- 0.02882 0.02903 0.03250 0.07073 0.07195 Eigenvalues --- 0.07520 0.07554 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.16083 0.16656 0.18963 0.21998 0.23060 Eigenvalues --- 0.23462 0.24393 0.24999 0.24999 0.26624 Eigenvalues --- 0.32065 0.32068 0.32179 0.32217 0.32221 Eigenvalues --- 0.32468 0.33191 0.33370 0.33628 0.34380 Eigenvalues --- 0.36894 0.38232 0.45474 0.50062 0.50667 Eigenvalues --- 0.54818 0.56642 0.57328 0.63013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.84657407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90978 -0.83167 -1.11430 1.43653 -0.40034 Iteration 1 RMS(Cart)= 0.01258981 RMS(Int)= 0.00024841 Iteration 2 RMS(Cart)= 0.00014275 RMS(Int)= 0.00020939 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020939 ClnCor: largest displacement from symmetrization is 3.58D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74514 -0.00000 -0.00041 0.00060 0.00019 2.74534 R2 2.07194 -0.00011 0.00039 -0.00005 0.00034 2.07228 R3 2.08330 -0.00008 -0.00049 -0.00009 -0.00058 2.08271 R4 2.06329 0.00004 0.00013 -0.00027 -0.00014 2.06316 R5 2.74514 -0.00000 -0.00041 0.00060 0.00019 2.74534 R6 2.62482 0.00103 0.00413 -0.00252 0.00161 2.62643 R7 2.07194 -0.00011 0.00039 -0.00005 0.00034 2.07228 R8 2.06329 0.00004 0.00013 -0.00027 -0.00014 2.06316 R9 2.08330 -0.00008 -0.00049 -0.00009 -0.00058 2.08271 R10 2.67227 0.00001 -0.00062 0.00010 -0.00054 2.67173 R11 2.67227 0.00001 -0.00062 0.00010 -0.00054 2.67173 R12 2.63002 0.00019 0.00050 -0.00005 0.00045 2.63047 R13 2.04730 -0.00019 0.00020 -0.00062 -0.00041 2.04689 R14 2.62979 0.00004 0.00052 -0.00015 0.00040 2.63019 R15 2.05047 -0.00005 0.00017 -0.00030 -0.00013 2.05035 R16 2.62979 0.00004 0.00052 -0.00015 0.00040 2.63019 R17 3.62001 -0.00006 0.00025 -0.00111 -0.00086 3.61915 R18 2.63002 0.00019 0.00050 -0.00005 0.00045 2.63047 R19 2.05047 -0.00005 0.00017 -0.00030 -0.00013 2.05035 R20 2.04730 -0.00019 0.00020 -0.00062 -0.00041 2.04689 A1 1.93603 0.00002 0.00204 -0.00069 0.00136 1.93739 A2 1.97294 -0.00009 -0.00137 -0.00074 -0.00211 1.97083 A3 1.90382 -0.00012 -0.00273 0.00284 0.00012 1.90393 A4 1.88485 0.00006 0.00099 -0.00114 -0.00015 1.88470 A5 1.87431 0.00005 0.00094 -0.00024 0.00072 1.87503 A6 1.88880 0.00009 0.00021 -0.00003 0.00018 1.88898 A7 2.06147 -0.00050 0.00039 0.00159 0.00270 2.06417 A8 2.08154 0.00024 0.00085 -0.00115 0.00074 2.08228 A9 2.08154 0.00024 0.00085 -0.00115 0.00074 2.08228 A10 1.93603 0.00002 0.00204 -0.00069 0.00136 1.93739 A11 1.90382 -0.00012 -0.00273 0.00284 0.00012 1.90393 A12 1.97294 -0.00009 -0.00137 -0.00074 -0.00211 1.97083 A13 1.87431 0.00005 0.00094 -0.00024 0.00072 1.87503 A14 1.88485 0.00006 0.00099 -0.00114 -0.00015 1.88470 A15 1.88880 0.00009 0.00021 -0.00003 0.00018 1.88898 A16 2.11901 0.00004 -0.00001 -0.00047 -0.00046 2.11855 A17 2.11901 0.00004 -0.00001 -0.00047 -0.00046 2.11855 A18 2.04514 -0.00008 0.00008 0.00093 0.00091 2.04606 A19 2.11764 0.00007 0.00016 -0.00044 -0.00032 2.11732 A20 2.10376 0.00002 0.00031 -0.00017 0.00019 2.10394 A21 2.06178 -0.00009 -0.00052 0.00061 0.00014 2.06192 A22 2.09563 -0.00001 0.00071 -0.00075 -0.00005 2.09557 A23 2.09025 0.00002 -0.00086 0.00083 -0.00002 2.09024 A24 2.09729 -0.00001 0.00013 -0.00007 0.00007 2.09736 A25 2.09434 -0.00003 -0.00145 0.00144 0.00000 2.09434 A26 2.09441 0.00002 0.00074 -0.00072 0.00001 2.09441 A27 2.09441 0.00002 0.00074 -0.00072 0.00001 2.09441 A28 2.09563 -0.00001 0.00071 -0.00075 -0.00005 2.09557 A29 2.09729 -0.00001 0.00013 -0.00007 0.00007 2.09736 A30 2.09025 0.00002 -0.00086 0.00083 -0.00002 2.09024 A31 2.11764 0.00007 0.00016 -0.00044 -0.00032 2.11732 A32 2.10376 0.00002 0.00031 -0.00017 0.00019 2.10394 A33 2.06178 -0.00009 -0.00052 0.00061 0.00014 2.06192 D1 2.46327 -0.00008 -0.03067 0.00106 -0.02942 2.43385 D2 -1.04184 -0.00008 -0.01508 -0.00127 -0.01657 -1.05841 D3 -1.69988 -0.00005 -0.02888 -0.00145 -0.03012 -1.73000 D4 1.07820 -0.00006 -0.01328 -0.00378 -0.01727 1.06093 D5 0.40221 -0.00007 -0.03141 0.00001 -0.03119 0.37103 D6 -3.10289 -0.00008 -0.01582 -0.00232 -0.01834 -3.12123 D7 -2.46327 0.00008 0.03067 -0.00106 0.02942 -2.43385 D8 -0.40221 0.00007 0.03141 -0.00001 0.03119 -0.37103 D9 1.69988 0.00005 0.02888 0.00145 0.03012 1.73000 D10 1.04184 0.00008 0.01508 0.00127 0.01657 1.05841 D11 3.10289 0.00008 0.01582 0.00232 0.01834 3.12123 D12 -1.07820 0.00006 0.01328 0.00378 0.01727 -1.06093 D13 0.18758 0.00008 -0.00770 0.00162 -0.00654 0.18103 D14 -2.96145 0.00008 -0.00654 0.00017 -0.00685 -2.96830 D15 2.96145 -0.00008 0.00654 -0.00017 0.00685 2.96830 D16 -0.18758 -0.00008 0.00770 -0.00162 0.00654 -0.18103 D17 3.10779 0.00006 0.00881 -0.00189 0.00693 3.11472 D18 -0.03894 0.00012 0.01224 -0.00066 0.01158 -0.02736 D19 -0.02667 0.00007 0.00772 -0.00049 0.00723 -0.01944 D20 3.10979 0.00013 0.01115 0.00074 0.01188 3.12167 D21 -3.10779 -0.00006 -0.00881 0.00189 -0.00693 -3.11472 D22 0.03894 -0.00012 -0.01224 0.00066 -0.01158 0.02736 D23 0.02667 -0.00007 -0.00772 0.00049 -0.00723 0.01944 D24 -3.10979 -0.00013 -0.01115 -0.00074 -0.01188 -3.12167 D25 0.00919 0.00000 -0.00142 0.00016 -0.00128 0.00791 D26 -3.13821 -0.00001 -0.00278 0.00165 -0.00113 -3.13934 D27 -3.12740 -0.00006 -0.00476 -0.00104 -0.00582 -3.13321 D28 0.00839 -0.00007 -0.00611 0.00045 -0.00567 0.00272 D29 0.00942 -0.00007 -0.00518 0.00019 -0.00500 0.00443 D30 -3.14099 -0.00005 -0.00210 -0.00073 -0.00282 3.13937 D31 -3.12634 -0.00006 -0.00382 -0.00132 -0.00514 -3.13149 D32 0.00643 -0.00004 -0.00073 -0.00223 -0.00297 0.00346 D33 -0.00942 0.00007 0.00518 -0.00019 0.00500 -0.00443 D34 3.12634 0.00006 0.00382 0.00132 0.00514 3.13149 D35 3.14099 0.00005 0.00210 0.00073 0.00282 -3.13937 D36 -0.00643 0.00004 0.00073 0.00223 0.00297 -0.00346 D37 -0.00919 -0.00000 0.00142 -0.00016 0.00128 -0.00791 D38 3.12740 0.00006 0.00476 0.00104 0.00582 3.13321 D39 3.13821 0.00001 0.00278 -0.00165 0.00113 3.13934 D40 -0.00839 0.00007 0.00611 -0.00045 0.00567 -0.00272 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.047698 0.001800 NO RMS Displacement 0.012593 0.001200 NO Predicted change in Energy=-1.904952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009857 -0.048904 -0.040955 2 7 0 0.109406 0.195481 1.386137 3 6 0 1.392996 -0.048904 2.021124 4 1 0 1.262786 -0.524849 3.000440 5 1 0 1.974235 -0.733000 1.399716 6 1 0 1.982503 0.871043 2.165540 7 6 0 -0.813472 1.023599 2.013980 8 6 0 -1.983570 1.458546 1.350225 9 6 0 -2.922457 2.262061 1.990909 10 6 0 -2.715603 2.661613 3.308019 11 6 0 -1.566476 2.262061 3.984090 12 6 0 -0.625775 1.458546 3.346072 13 1 0 0.260753 1.172568 3.898822 14 1 0 -1.397873 2.579639 5.007778 15 35 0 -4.006865 3.770143 4.186478 16 1 0 -3.812709 2.579639 1.458167 17 1 0 -2.172151 1.172568 0.322654 18 1 0 -0.968568 -0.524849 -0.279466 19 1 0 0.072296 0.871043 -0.642307 20 1 0 0.781578 -0.733000 -0.353392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452769 0.000000 3 C 2.494027 1.452769 0.000000 4 H 3.331100 2.110719 1.096603 0.000000 5 H 2.545613 2.083231 1.091775 1.764030 0.000000 6 H 3.111980 2.138305 1.102124 1.778642 1.777501 7 C 2.453328 1.389845 2.453328 2.771578 3.351757 8 C 2.846635 2.444825 3.758153 4.146793 4.524328 9 C 4.237012 3.718695 4.895366 5.128575 5.770398 10 C 5.087592 4.213800 5.087592 5.106440 6.095868 11 C 4.895366 3.718695 4.237012 4.091351 5.309050 12 C 3.758153 2.444825 2.846635 2.760431 3.918064 13 H 4.133651 2.700221 2.509924 2.166192 3.579489 14 H 5.858800 4.590467 4.859866 4.554817 5.946663 15 Br 6.959338 6.128931 6.959338 6.900932 7.988610 16 H 4.859866 4.590467 5.858800 6.146308 6.668263 17 H 2.509924 2.700221 4.133651 4.674457 4.688686 18 H 1.096603 2.110719 3.331100 3.966954 3.394565 19 H 1.102124 2.138305 3.111980 4.078650 3.218725 20 H 1.091775 2.083231 2.545613 3.394565 2.120335 6 7 8 9 10 6 H 0.000000 7 C 2.804232 0.000000 8 C 4.091410 1.413817 0.000000 9 C 5.101378 2.445841 1.391985 0.000000 10 C 5.155929 2.824133 2.411680 1.391836 0.000000 11 C 4.223423 2.445841 2.785112 2.410696 1.391836 12 C 2.922658 1.413817 2.413920 2.785112 2.411680 13 H 2.461627 2.174576 3.407949 3.867810 3.380089 14 H 4.735458 3.424268 3.870088 3.395101 2.152281 15 Br 6.954243 4.739304 4.181092 2.875895 1.915172 16 H 6.083105 3.424268 2.148081 1.084997 2.152281 17 H 4.555029 2.174576 1.083166 2.129091 3.380089 18 H 4.078650 2.771578 2.760431 4.091351 5.106440 19 H 3.396012 2.804232 2.922658 4.223423 5.155929 20 H 3.218725 3.351757 3.918064 5.309050 6.095868 11 12 13 14 15 11 C 0.000000 12 C 1.391985 0.000000 13 H 2.129091 1.083166 0.000000 14 H 1.084997 2.148081 2.441449 0.000000 15 Br 2.875895 4.181092 5.004268 2.983064 0.000000 16 H 3.395101 3.870088 4.952751 4.293154 2.983064 17 H 3.867810 3.407949 4.325275 4.952751 5.004268 18 H 5.128575 4.146793 4.674457 6.146308 6.900932 19 H 5.101378 4.091410 4.555029 6.083105 6.954243 20 H 5.770398 4.524328 4.688686 6.668263 7.988610 16 17 18 19 20 16 H 0.000000 17 H 2.441449 0.000000 18 H 4.554817 2.166192 0.000000 19 H 4.735458 2.461627 1.778642 0.000000 20 H 5.946663 3.579489 1.764030 1.777501 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.133987 -3.846851 1.247013 2 7 0 0.072899 -3.130824 0.000000 3 6 0 -0.133987 -3.846851 -1.247013 4 1 0 0.634777 -3.583867 -1.983477 5 1 0 -0.054548 -4.919581 -1.060167 6 1 0 -1.119653 -3.647488 -1.698006 7 6 0 0.040998 -1.741345 0.000000 8 6 0 0.028770 -1.005154 1.206960 9 6 0 0.028770 0.386829 1.205348 10 6 0 0.031437 1.082773 -0.000000 11 6 0 0.028770 0.386829 -1.205348 12 6 0 0.028770 -1.005154 -1.206960 13 1 0 0.018652 -1.514887 -2.162637 14 1 0 0.021358 0.926507 -2.146577 15 35 0 0.027751 2.997941 -0.000000 16 1 0 0.021358 0.926507 2.146577 17 1 0 0.018652 -1.514887 2.162637 18 1 0 0.634777 -3.583867 1.983477 19 1 0 -1.119653 -3.647488 1.698006 20 1 0 -0.054548 -4.919581 1.060167 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4711278 0.3666860 0.3332786 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3687521572 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.27D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000153 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') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -2937.32086341 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0066 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 0.000017789 0.000061696 0.000011091 2 7 -0.000154891 -0.000098133 0.000105374 3 6 -0.000003784 0.000061696 -0.000020620 4 1 -0.000012602 -0.000024995 -0.000011821 5 1 -0.000030571 0.000019271 -0.000024255 6 1 0.000016938 0.000009350 0.000033422 7 6 0.000259533 -0.000141971 -0.000176563 8 6 -0.000081916 0.000076130 0.000003038 9 6 0.000024246 0.000024055 0.000013133 10 6 0.000092317 -0.000121710 -0.000062804 11 6 -0.000003312 0.000024055 -0.000027375 12 6 -0.000032907 0.000076130 0.000075077 13 1 0.000006545 -0.000011721 -0.000006469 14 1 -0.000036536 -0.000006255 0.000000872 15 35 -0.000047876 0.000066753 0.000032571 16 1 -0.000014228 -0.000006255 0.000033664 17 1 0.000008420 -0.000011721 -0.000003712 18 1 0.000006367 -0.000024995 0.000016063 19 1 -0.000024867 0.000009350 -0.000028028 20 1 0.000011334 0.000019271 0.000037342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259533 RMS 0.000064098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188817 RMS 0.000033927 Search for a local minimum. Step number 8 out of a maximum of 103 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 5 6 7 8 DE= -1.69D-05 DEPred=-1.90D-06 R= 8.86D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 1.3054D+00 2.7729D-01 Trust test= 8.86D+00 RLast= 9.24D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00891 0.00936 0.01579 0.02150 Eigenvalues --- 0.02347 0.02769 0.02800 0.02838 0.02882 Eigenvalues --- 0.02883 0.02909 0.03212 0.07085 0.07230 Eigenvalues --- 0.07514 0.07532 0.15894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16056 Eigenvalues --- 0.16115 0.16785 0.19014 0.21999 0.23052 Eigenvalues --- 0.23566 0.24353 0.24999 0.24999 0.27370 Eigenvalues --- 0.32064 0.32065 0.32179 0.32217 0.32311 Eigenvalues --- 0.32480 0.33191 0.33404 0.33628 0.34424 Eigenvalues --- 0.36894 0.37464 0.46250 0.50065 0.51083 Eigenvalues --- 0.54818 0.56562 0.57329 0.62151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.93123890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40345 -0.69901 0.63060 -0.28087 -0.11265 RFO-DIIS coefs: 0.05848 Iteration 1 RMS(Cart)= 0.00320108 RMS(Int)= 0.00002881 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00002732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002732 ClnCor: largest displacement from symmetrization is 4.95D-12 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74534 -0.00005 -0.00020 0.00008 -0.00012 2.74521 R2 2.07228 0.00000 -0.00014 0.00029 0.00015 2.07243 R3 2.08271 0.00002 -0.00012 0.00011 -0.00000 2.08271 R4 2.06316 -0.00001 0.00006 -0.00021 -0.00015 2.06300 R5 2.74534 -0.00005 -0.00020 0.00008 -0.00012 2.74521 R6 2.62643 -0.00019 0.00062 -0.00150 -0.00088 2.62555 R7 2.07228 0.00000 -0.00014 0.00029 0.00015 2.07243 R8 2.06316 -0.00001 0.00006 -0.00021 -0.00015 2.06300 R9 2.08271 0.00002 -0.00012 0.00011 -0.00000 2.08271 R10 2.67173 0.00008 0.00010 0.00003 0.00013 2.67186 R11 2.67173 0.00008 0.00010 0.00003 0.00013 2.67186 R12 2.63047 -0.00001 0.00010 -0.00009 0.00001 2.63048 R13 2.04689 0.00001 -0.00040 0.00045 0.00005 2.04694 R14 2.63019 -0.00006 -0.00005 -0.00000 -0.00005 2.63014 R15 2.05035 -0.00001 -0.00009 0.00003 -0.00005 2.05030 R16 2.63019 -0.00006 -0.00005 -0.00000 -0.00005 2.63014 R17 3.61915 0.00009 -0.00025 0.00071 0.00046 3.61961 R18 2.63047 -0.00001 0.00010 -0.00009 0.00001 2.63048 R19 2.05035 -0.00001 -0.00009 0.00003 -0.00005 2.05030 R20 2.04689 0.00001 -0.00040 0.00045 0.00005 2.04694 A1 1.93739 -0.00002 0.00002 0.00003 0.00005 1.93744 A2 1.97083 0.00005 -0.00037 0.00054 0.00016 1.97100 A3 1.90393 -0.00006 -0.00009 -0.00022 -0.00031 1.90362 A4 1.88470 -0.00000 0.00013 -0.00029 -0.00016 1.88453 A5 1.87503 0.00002 0.00016 0.00006 0.00022 1.87524 A6 1.88898 0.00001 0.00019 -0.00014 0.00005 1.88903 A7 2.06417 -0.00000 -0.00072 0.00193 0.00108 2.06525 A8 2.08228 -0.00000 0.00092 -0.00107 -0.00030 2.08198 A9 2.08228 -0.00000 0.00092 -0.00107 -0.00030 2.08198 A10 1.93739 -0.00002 0.00002 0.00003 0.00005 1.93744 A11 1.90393 -0.00006 -0.00009 -0.00022 -0.00031 1.90362 A12 1.97083 0.00005 -0.00037 0.00054 0.00016 1.97100 A13 1.87503 0.00002 0.00016 0.00006 0.00022 1.87524 A14 1.88470 -0.00000 0.00013 -0.00029 -0.00016 1.88453 A15 1.88898 0.00001 0.00019 -0.00014 0.00005 1.88903 A16 2.11855 0.00003 0.00012 -0.00019 -0.00008 2.11848 A17 2.11855 0.00003 0.00012 -0.00019 -0.00008 2.11848 A18 2.04606 -0.00005 -0.00025 0.00039 0.00016 2.04621 A19 2.11732 0.00000 0.00016 -0.00029 -0.00013 2.11719 A20 2.10394 -0.00002 0.00005 -0.00022 -0.00018 2.10377 A21 2.06192 0.00001 -0.00020 0.00051 0.00031 2.06223 A22 2.09557 0.00000 -0.00009 0.00005 -0.00003 2.09554 A23 2.09024 0.00003 0.00020 0.00001 0.00021 2.09045 A24 2.09736 -0.00003 -0.00011 -0.00007 -0.00018 2.09718 A25 2.09434 0.00004 0.00010 0.00008 0.00018 2.09452 A26 2.09441 -0.00002 -0.00005 -0.00004 -0.00009 2.09432 A27 2.09441 -0.00002 -0.00005 -0.00004 -0.00009 2.09432 A28 2.09557 0.00000 -0.00009 0.00005 -0.00003 2.09554 A29 2.09736 -0.00003 -0.00011 -0.00007 -0.00018 2.09718 A30 2.09024 0.00003 0.00020 0.00001 0.00021 2.09045 A31 2.11732 0.00000 0.00016 -0.00029 -0.00013 2.11719 A32 2.10394 -0.00002 0.00005 -0.00022 -0.00018 2.10377 A33 2.06192 0.00001 -0.00020 0.00051 0.00031 2.06223 D1 2.43385 -0.00002 -0.00695 0.00008 -0.00689 2.42696 D2 -1.05841 -0.00005 -0.00469 -0.00077 -0.00543 -1.06384 D3 -1.73000 -0.00000 -0.00703 0.00010 -0.00694 -1.73694 D4 1.06093 -0.00003 -0.00477 -0.00074 -0.00549 1.05544 D5 0.37103 0.00000 -0.00709 0.00012 -0.00699 0.36404 D6 -3.12123 -0.00003 -0.00483 -0.00072 -0.00553 -3.12676 D7 -2.43385 0.00002 0.00695 -0.00008 0.00689 -2.42696 D8 -0.37103 -0.00000 0.00709 -0.00012 0.00699 -0.36404 D9 1.73000 0.00000 0.00703 -0.00010 0.00694 1.73694 D10 1.05841 0.00005 0.00469 0.00077 0.00543 1.06384 D11 3.12123 0.00003 0.00483 0.00072 0.00553 3.12676 D12 -1.06093 0.00003 0.00477 0.00074 0.00549 -1.05544 D13 0.18103 0.00001 -0.00105 -0.00004 -0.00106 0.17998 D14 -2.96830 0.00002 -0.00101 0.00028 -0.00069 -2.96899 D15 2.96830 -0.00002 0.00101 -0.00028 0.00069 2.96899 D16 -0.18103 -0.00001 0.00105 0.00004 0.00106 -0.17998 D17 3.11472 0.00000 0.00095 -0.00009 0.00085 3.11557 D18 -0.02736 0.00001 0.00202 -0.00049 0.00153 -0.02582 D19 -0.01944 -0.00000 0.00090 -0.00040 0.00050 -0.01894 D20 3.12167 0.00000 0.00197 -0.00079 0.00118 3.12285 D21 -3.11472 -0.00000 -0.00095 0.00009 -0.00085 -3.11557 D22 0.02736 -0.00001 -0.00202 0.00049 -0.00153 0.02582 D23 0.01944 0.00000 -0.00090 0.00040 -0.00050 0.01894 D24 -3.12167 -0.00000 -0.00197 0.00079 -0.00118 -3.12285 D25 0.00791 0.00000 0.00000 0.00001 0.00001 0.00792 D26 -3.13934 0.00001 0.00015 0.00016 0.00031 -3.13903 D27 -3.13321 -0.00000 -0.00104 0.00040 -0.00065 -3.13386 D28 0.00272 0.00000 -0.00090 0.00055 -0.00035 0.00237 D29 0.00443 0.00000 -0.00093 0.00039 -0.00054 0.00388 D30 3.13937 -0.00001 -0.00081 0.00006 -0.00075 3.13862 D31 -3.13149 -0.00001 -0.00108 0.00024 -0.00085 -3.13233 D32 0.00346 -0.00002 -0.00096 -0.00009 -0.00105 0.00241 D33 -0.00443 -0.00000 0.00093 -0.00039 0.00054 -0.00388 D34 3.13149 0.00001 0.00108 -0.00024 0.00085 3.13233 D35 -3.13937 0.00001 0.00081 -0.00006 0.00075 -3.13862 D36 -0.00346 0.00002 0.00096 0.00009 0.00105 -0.00241 D37 -0.00791 -0.00000 -0.00000 -0.00001 -0.00001 -0.00792 D38 3.13321 0.00000 0.00104 -0.00040 0.00065 3.13386 D39 3.13934 -0.00001 -0.00015 -0.00016 -0.00031 3.13903 D40 -0.00272 -0.00000 0.00090 -0.00055 0.00035 -0.00237 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.013796 0.001800 NO RMS Displacement 0.003201 0.001200 NO Predicted change in Energy=-9.097162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010632 -0.048951 -0.040847 2 7 0 0.109562 0.195842 1.386030 3 6 0 1.392611 -0.048951 2.021805 4 1 0 1.261947 -0.530546 2.998385 5 1 0 1.976241 -0.728171 1.397440 6 1 0 1.979807 0.871494 2.172324 7 6 0 -0.813205 1.023362 2.013798 8 6 0 -1.983326 1.458283 1.349917 9 6 0 -2.921881 2.262300 1.990471 10 6 0 -2.714623 2.662302 3.307352 11 6 0 -1.565857 2.262300 3.983715 12 6 0 -0.625399 1.458283 3.345958 13 1 0 0.260718 1.171254 3.898873 14 1 0 -1.397650 2.579769 5.007473 15 35 0 -4.005049 3.772674 4.185242 16 1 0 -3.812344 2.579769 1.458072 17 1 0 -2.172211 1.171254 0.322668 18 1 0 -0.966964 -0.530546 -0.277932 19 1 0 0.064995 0.871494 -0.642291 20 1 0 0.784432 -0.728171 -0.354421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452704 0.000000 3 C 2.494720 1.452704 0.000000 4 H 3.329914 2.110763 1.096684 0.000000 5 H 2.545128 2.082887 1.091694 1.764170 0.000000 6 H 3.115637 2.138359 1.102122 1.778599 1.777466 7 C 2.452661 1.389382 2.452661 2.773139 3.350936 8 C 2.845611 2.444431 3.757678 4.147853 4.523385 9 C 4.235978 3.718232 4.894661 5.130332 5.769420 10 C 5.086541 4.213185 5.086541 5.109095 6.094857 11 C 4.894661 3.718232 4.235978 4.094795 5.308314 12 C 3.757678 2.444431 2.845611 2.763752 3.917376 13 H 4.133270 2.699751 2.508678 2.170130 3.578827 14 H 5.858287 4.590168 4.859006 4.558942 5.946255 15 Br 6.958449 6.128567 6.958449 6.904171 7.987820 16 H 4.859006 4.590168 5.858287 6.147768 6.667373 17 H 2.508678 2.699751 4.133270 4.674294 4.687494 18 H 1.096684 2.110763 3.329914 3.962613 3.392401 19 H 1.102122 2.138359 3.115637 4.080801 3.220604 20 H 1.091694 2.082887 2.545128 3.392401 2.118827 6 7 8 9 10 6 H 0.000000 7 C 2.801626 0.000000 8 C 4.089878 1.413887 0.000000 9 C 5.098427 2.445818 1.391991 0.000000 10 C 5.151015 2.823968 2.411640 1.391809 0.000000 11 C 4.217488 2.445818 2.785250 2.410773 1.391809 12 C 2.916991 1.413887 2.414155 2.785250 2.411640 13 H 2.454810 2.174555 3.408122 3.867986 3.380203 14 H 4.729005 3.424335 3.870202 3.395050 2.152125 15 Br 6.948898 4.739383 4.181248 2.876021 1.915415 16 H 6.080902 3.424335 2.148193 1.084970 2.152125 17 H 4.555253 2.174555 1.083192 2.129309 3.380203 18 H 4.080801 2.773139 2.763752 4.094795 5.109095 19 H 3.404198 2.801626 2.916991 4.217488 5.151015 20 H 3.220604 3.350936 3.917376 5.308314 6.094857 11 12 13 14 15 11 C 0.000000 12 C 1.391991 0.000000 13 H 2.129309 1.083192 0.000000 14 H 1.084970 2.148193 2.441944 0.000000 15 Br 2.876021 4.181248 5.004614 2.982887 0.000000 16 H 3.395050 3.870202 4.952904 4.292901 2.982887 17 H 3.867986 3.408122 4.325319 4.952904 5.004614 18 H 5.130332 4.147853 4.674294 6.147768 6.904171 19 H 5.098427 4.089878 4.555253 6.080902 6.948898 20 H 5.769420 4.523385 4.687494 6.667373 7.987820 16 17 18 19 20 16 H 0.000000 17 H 2.441944 0.000000 18 H 4.558942 2.170130 0.000000 19 H 4.729005 2.454810 1.778599 0.000000 20 H 5.946255 3.578827 1.764170 1.777466 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.133997 -3.846051 1.247360 2 7 0 0.072356 -3.130608 0.000000 3 6 0 -0.133997 -3.846051 -1.247360 4 1 0 0.638823 -3.587620 -1.981306 5 1 0 -0.061113 -4.918973 -1.059413 6 1 0 -1.116895 -3.641606 -1.702099 7 6 0 0.041477 -1.741569 0.000000 8 6 0 0.029564 -1.005431 1.207078 9 6 0 0.029564 0.386559 1.205386 10 6 0 0.031903 1.082383 -0.000000 11 6 0 0.029564 0.386559 -1.205386 12 6 0 0.029564 -1.005431 -1.207078 13 1 0 0.020329 -1.515413 -2.162659 14 1 0 0.022692 0.926476 -2.146451 15 35 0 0.026971 2.997792 -0.000000 16 1 0 0.022692 0.926476 2.146451 17 1 0 0.020329 -1.515413 2.162659 18 1 0 0.638823 -3.587620 1.981306 19 1 0 -1.116895 -3.641606 1.702099 20 1 0 -0.061113 -4.918973 1.059413 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4701807 0.3667577 0.3333305 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3933306155 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.27D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000032 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') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (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(RB3LYP) = -2937.32086439 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0066 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 0.000032267 -0.000020314 -0.000013089 2 7 -0.000015102 -0.000044548 0.000010274 3 6 0.000024024 -0.000020314 -0.000025206 4 1 0.000002604 -0.000016255 -0.000006677 5 1 0.000024696 -0.000011118 -0.000008312 6 1 -0.000020223 0.000006968 -0.000009978 7 6 0.000054320 0.000049166 -0.000036954 8 6 -0.000082663 0.000033601 0.000054419 9 6 0.000027191 0.000014159 0.000003764 10 6 0.000042622 -0.000058146 -0.000028996 11 6 0.000006484 0.000014159 -0.000026674 12 6 -0.000080972 0.000033601 0.000056904 13 1 -0.000010514 0.000012196 -0.000002721 14 1 -0.000005488 0.000003522 0.000013301 15 35 -0.000009351 0.000008011 0.000006362 16 1 -0.000014387 0.000003522 0.000000220 17 1 -0.000001330 0.000012196 0.000010778 18 1 0.000007167 -0.000016255 0.000000030 19 1 0.000001854 0.000006968 0.000022474 20 1 0.000016800 -0.000011118 -0.000019918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082663 RMS 0.000027872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146864 RMS 0.000028302 Search for a local minimum. Step number 9 out of a maximum of 103 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 5 6 7 8 9 DE= -9.89D-07 DEPred=-9.10D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.22D-02 DXMaxT set to 7.76D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00667 0.00891 0.01579 0.02140 Eigenvalues --- 0.02388 0.02769 0.02796 0.02838 0.02872 Eigenvalues --- 0.02882 0.02891 0.03150 0.07084 0.07209 Eigenvalues --- 0.07515 0.07594 0.15901 0.15932 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.16146 0.17479 0.18814 0.21999 0.23036 Eigenvalues --- 0.23580 0.24085 0.24999 0.24999 0.27763 Eigenvalues --- 0.32065 0.32082 0.32179 0.32217 0.32342 Eigenvalues --- 0.32471 0.33191 0.33507 0.33628 0.34557 Eigenvalues --- 0.36894 0.37443 0.45298 0.50067 0.52610 Eigenvalues --- 0.54818 0.56645 0.57329 0.61738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.77537093D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19602 -0.04564 -0.33869 0.34452 -0.05494 RFO-DIIS coefs: -0.17593 0.07465 Iteration 1 RMS(Cart)= 0.00089619 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001200 ClnCor: largest displacement from symmetrization is 6.84D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74521 0.00001 -0.00007 0.00017 0.00009 2.74531 R2 2.07243 0.00000 -0.00004 0.00010 0.00006 2.07249 R3 2.08271 -0.00001 -0.00002 -0.00001 -0.00003 2.08268 R4 2.06300 0.00002 0.00002 0.00001 0.00004 2.06304 R5 2.74521 0.00001 -0.00007 0.00017 0.00009 2.74531 R6 2.62555 0.00015 -0.00014 0.00029 0.00015 2.62570 R7 2.07243 0.00000 -0.00004 0.00010 0.00006 2.07249 R8 2.06300 0.00002 0.00002 0.00001 0.00004 2.06304 R9 2.08271 -0.00001 -0.00002 -0.00001 -0.00003 2.08268 R10 2.67186 0.00006 0.00007 0.00004 0.00011 2.67197 R11 2.67186 0.00006 0.00007 0.00004 0.00011 2.67197 R12 2.63048 -0.00003 -0.00003 -0.00002 -0.00005 2.63043 R13 2.04694 -0.00001 -0.00014 0.00015 0.00001 2.04695 R14 2.63014 -0.00005 -0.00008 -0.00000 -0.00008 2.63005 R15 2.05030 0.00001 -0.00005 0.00009 0.00003 2.05033 R16 2.63014 -0.00005 -0.00008 -0.00000 -0.00008 2.63005 R17 3.61961 0.00001 -0.00009 0.00024 0.00015 3.61976 R18 2.63048 -0.00003 -0.00003 -0.00002 -0.00005 2.63043 R19 2.05030 0.00001 -0.00005 0.00009 0.00003 2.05033 R20 2.04694 -0.00001 -0.00014 0.00015 0.00001 2.04695 A1 1.93744 0.00001 -0.00008 0.00019 0.00011 1.93756 A2 1.97100 -0.00004 -0.00002 -0.00025 -0.00026 1.97074 A3 1.90362 0.00002 0.00018 -0.00002 0.00016 1.90378 A4 1.88453 0.00002 0.00002 0.00002 0.00004 1.88457 A5 1.87524 -0.00001 -0.00013 0.00010 -0.00003 1.87521 A6 1.88903 0.00000 0.00001 -0.00003 -0.00002 1.88900 A7 2.06525 -0.00010 -0.00022 0.00011 -0.00010 2.06515 A8 2.08198 0.00005 0.00005 -0.00006 -0.00003 2.08195 A9 2.08198 0.00005 0.00005 -0.00006 -0.00003 2.08195 A10 1.93744 0.00001 -0.00008 0.00019 0.00011 1.93756 A11 1.90362 0.00002 0.00018 -0.00002 0.00016 1.90378 A12 1.97100 -0.00004 -0.00002 -0.00025 -0.00026 1.97074 A13 1.87524 -0.00001 -0.00013 0.00010 -0.00003 1.87521 A14 1.88453 0.00002 0.00002 0.00002 0.00004 1.88457 A15 1.88903 0.00000 0.00001 -0.00003 -0.00002 1.88900 A16 2.11848 0.00004 0.00008 0.00003 0.00010 2.11858 A17 2.11848 0.00004 0.00008 0.00003 0.00010 2.11858 A18 2.04621 -0.00008 -0.00017 -0.00006 -0.00021 2.04600 A19 2.11719 0.00003 0.00010 0.00002 0.00012 2.11731 A20 2.10377 -0.00001 -0.00000 -0.00007 -0.00007 2.10369 A21 2.06223 -0.00002 -0.00009 0.00005 -0.00004 2.06218 A22 2.09554 -0.00000 -0.00008 0.00004 -0.00004 2.09550 A23 2.09045 0.00001 0.00013 -0.00005 0.00008 2.09053 A24 2.09718 -0.00001 -0.00004 0.00001 -0.00003 2.09715 A25 2.09452 0.00002 0.00012 -0.00005 0.00007 2.09459 A26 2.09432 -0.00001 -0.00006 0.00002 -0.00004 2.09429 A27 2.09432 -0.00001 -0.00006 0.00002 -0.00004 2.09429 A28 2.09554 -0.00000 -0.00008 0.00004 -0.00004 2.09550 A29 2.09718 -0.00001 -0.00004 0.00001 -0.00003 2.09715 A30 2.09045 0.00001 0.00013 -0.00005 0.00008 2.09053 A31 2.11719 0.00003 0.00010 0.00002 0.00012 2.11731 A32 2.10377 -0.00001 -0.00000 -0.00007 -0.00007 2.10369 A33 2.06223 -0.00002 -0.00009 0.00005 -0.00004 2.06218 D1 2.42696 -0.00001 -0.00156 0.00008 -0.00150 2.42546 D2 -1.06384 -0.00001 -0.00204 0.00002 -0.00200 -1.06584 D3 -1.73694 -0.00000 -0.00160 0.00007 -0.00155 -1.73849 D4 1.05544 -0.00001 -0.00208 0.00001 -0.00205 1.05339 D5 0.36404 -0.00001 -0.00146 -0.00015 -0.00163 0.36241 D6 -3.12676 -0.00001 -0.00195 -0.00020 -0.00213 -3.12890 D7 -2.42696 0.00001 0.00156 -0.00008 0.00150 -2.42546 D8 -0.36404 0.00001 0.00146 0.00015 0.00163 -0.36241 D9 1.73694 0.00000 0.00160 -0.00007 0.00155 1.73849 D10 1.06384 0.00001 0.00204 -0.00002 0.00200 1.06584 D11 3.12676 0.00001 0.00195 0.00020 0.00213 3.12890 D12 -1.05544 0.00001 0.00208 -0.00001 0.00205 -1.05339 D13 0.17998 0.00002 0.00030 0.00018 0.00052 0.18049 D14 -2.96899 0.00001 0.00011 -0.00016 0.00000 -2.96899 D15 2.96899 -0.00001 -0.00011 0.00016 -0.00000 2.96899 D16 -0.17998 -0.00002 -0.00030 -0.00018 -0.00052 -0.18049 D17 3.11557 -0.00000 0.00023 -0.00023 0.00000 3.11558 D18 -0.02582 -0.00001 0.00031 -0.00034 -0.00003 -0.02585 D19 -0.01894 0.00001 0.00041 0.00009 0.00050 -0.01844 D20 3.12285 0.00000 0.00048 -0.00002 0.00047 3.12331 D21 -3.11557 0.00000 -0.00023 0.00023 -0.00000 -3.11558 D22 0.02582 0.00001 -0.00031 0.00034 0.00003 0.02585 D23 0.01894 -0.00001 -0.00041 -0.00009 -0.00050 0.01844 D24 -3.12285 -0.00000 -0.00048 0.00002 -0.00047 -3.12331 D25 0.00792 -0.00001 -0.00028 -0.00001 -0.00029 0.00763 D26 -3.13903 0.00000 0.00005 -0.00005 -0.00000 -3.13903 D27 -3.13386 -0.00000 -0.00036 0.00009 -0.00026 -3.13413 D28 0.00237 0.00000 -0.00002 0.00005 0.00003 0.00240 D29 0.00388 0.00001 0.00015 -0.00007 0.00007 0.00395 D30 3.13862 0.00000 -0.00006 0.00008 0.00002 3.13864 D31 -3.13233 0.00000 -0.00019 -0.00003 -0.00022 -3.13255 D32 0.00241 -0.00000 -0.00040 0.00013 -0.00027 0.00213 D33 -0.00388 -0.00001 -0.00015 0.00007 -0.00007 -0.00395 D34 3.13233 -0.00000 0.00019 0.00003 0.00022 3.13255 D35 -3.13862 -0.00000 0.00006 -0.00008 -0.00002 -3.13864 D36 -0.00241 0.00000 0.00040 -0.00013 0.00027 -0.00213 D37 -0.00792 0.00001 0.00028 0.00001 0.00029 -0.00763 D38 3.13386 0.00000 0.00036 -0.00009 0.00026 3.13413 D39 3.13903 -0.00000 -0.00005 0.00005 0.00000 3.13903 D40 -0.00237 -0.00000 0.00002 -0.00005 -0.00003 -0.00240 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003343 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.785557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010627 -0.049201 -0.040855 2 7 0 0.109465 0.195499 1.386096 3 6 0 1.392621 -0.049201 2.021804 4 1 0 1.262259 -0.532315 2.997709 5 1 0 1.977112 -0.726961 1.396625 6 1 0 1.978817 0.871639 2.173686 7 6 0 -0.813176 1.023359 2.013778 8 6 0 -1.983446 1.458280 1.350030 9 6 0 -2.921812 2.262586 1.990440 10 6 0 -2.714450 2.662667 3.307234 11 6 0 -1.565802 2.262586 3.983662 12 6 0 -0.625548 1.458280 3.346028 13 1 0 0.260395 1.170980 3.899091 14 1 0 -1.397700 2.580015 5.007468 15 35 0 -4.004698 3.773475 4.185003 16 1 0 -3.812358 2.580015 1.458120 17 1 0 -2.172532 1.170980 0.322888 18 1 0 -0.966222 -0.532315 -0.277974 19 1 0 0.063365 0.871639 -0.641871 20 1 0 0.785510 -0.726961 -0.354932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452753 0.000000 3 C 2.494728 1.452753 0.000000 4 H 3.329642 2.110911 1.096715 0.000000 5 H 2.544959 2.083063 1.091714 1.764192 0.000000 6 H 3.116092 2.138210 1.102107 1.778639 1.777456 7 C 2.452751 1.389462 2.452751 2.774108 3.351151 8 C 2.845887 2.444625 3.757872 4.148724 4.523656 9 C 4.236214 3.718430 4.894861 5.131522 5.769702 10 C 5.086706 4.213334 5.086706 5.110570 6.095142 11 C 4.894861 3.718430 4.236214 4.096524 5.308710 12 C 3.757872 2.444625 2.845887 2.765431 3.917817 13 H 4.133457 2.699904 2.508980 2.171966 3.579334 14 H 5.858525 4.590403 4.859306 4.560823 5.946733 15 Br 6.958687 6.128795 6.958687 6.905819 7.988181 16 H 4.859306 4.590403 5.858525 6.148875 6.667671 17 H 2.508980 2.699904 4.133457 4.674791 4.687711 18 H 1.096715 2.110911 3.329642 3.961847 3.391959 19 H 1.102107 2.138210 3.116092 4.081051 3.220779 20 H 1.091714 2.083063 2.544959 3.391959 2.118459 6 7 8 9 10 6 H 0.000000 7 C 2.800681 0.000000 8 C 4.089264 1.413948 0.000000 9 C 5.097497 2.445929 1.391964 0.000000 10 C 5.149705 2.824039 2.411548 1.391765 0.000000 11 C 4.216050 2.445929 2.785202 2.410746 1.391765 12 C 2.915690 1.413948 2.414103 2.785202 2.411548 13 H 2.453487 2.174569 3.408089 3.867944 3.380107 14 H 4.727551 3.424474 3.870173 3.395016 2.152082 15 Br 6.947553 4.739532 4.181227 2.876028 1.915493 16 H 6.080155 3.424474 2.148230 1.084987 2.152082 17 H 4.555080 2.174569 1.083197 2.129261 3.380107 18 H 4.081051 2.774108 2.765431 4.096524 5.110570 19 H 3.405337 2.800681 2.915690 4.216050 5.149705 20 H 3.220779 3.351151 3.917817 5.308710 6.095142 11 12 13 14 15 11 C 0.000000 12 C 1.391964 0.000000 13 H 2.129261 1.083197 0.000000 14 H 1.084987 2.148230 2.441958 0.000000 15 Br 2.876028 4.181227 5.004572 2.982823 0.000000 16 H 3.395016 3.870173 4.952881 4.292836 2.982823 17 H 3.867944 3.408089 4.325316 4.952881 5.004572 18 H 5.131522 4.148724 4.674791 6.148875 6.905819 19 H 5.097497 4.089264 4.555080 6.080155 6.947553 20 H 5.769702 4.523656 4.687711 6.667671 7.988181 16 17 18 19 20 16 H 0.000000 17 H 2.441958 0.000000 18 H 4.560823 2.171966 0.000000 19 H 4.727551 2.453487 1.778639 0.000000 20 H 5.946733 3.579334 1.764192 1.777456 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.134522 -3.846209 1.247364 2 7 0 0.072172 -3.130771 0.000000 3 6 0 -0.134522 -3.846209 -1.247364 4 1 0 0.639243 -3.589375 -1.980923 5 1 0 -0.063791 -4.919261 -1.059229 6 1 0 -1.116767 -3.639973 -1.702668 7 6 0 0.041299 -1.741652 0.000000 8 6 0 0.029696 -1.005350 1.207051 9 6 0 0.029696 0.386613 1.205373 10 6 0 0.032078 1.082372 -0.000000 11 6 0 0.029696 0.386613 -1.205373 12 6 0 0.029696 -1.005350 -1.207051 13 1 0 0.020678 -1.515301 -2.162658 14 1 0 0.023066 0.926602 -2.146418 15 35 0 0.027178 2.997859 -0.000000 16 1 0 0.023066 0.926602 2.146418 17 1 0 0.020678 -1.515301 2.162658 18 1 0 0.639243 -3.589375 1.980923 19 1 0 -1.116767 -3.639973 1.702668 20 1 0 -0.063791 -4.919261 1.059229 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4701867 0.3667344 0.3333123 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3781567710 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.27D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000056 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') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (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(RB3LYP) = -2937.32086458 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0066 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 0.000004741 0.000000331 -0.000011048 2 7 -0.000011043 -0.000019518 0.000007513 3 6 0.000012017 0.000000331 -0.000000352 4 1 -0.000003170 -0.000000182 -0.000006908 5 1 -0.000000321 -0.000001119 -0.000004683 6 1 -0.000005080 -0.000001095 -0.000003204 7 6 -0.000004847 0.000018669 0.000003297 8 6 -0.000009481 -0.000001730 0.000005417 9 6 -0.000000077 0.000001849 -0.000001445 10 6 0.000005745 -0.000001870 -0.000003908 11 6 0.000001315 0.000001849 0.000000602 12 6 -0.000008520 -0.000001730 0.000006830 13 1 -0.000002794 0.000006440 -0.000004236 14 1 0.000002529 -0.000000294 -0.000001045 15 35 0.000003557 -0.000005681 -0.000002420 16 1 0.000001901 -0.000000294 -0.000001968 17 1 0.000002915 0.000006440 0.000004154 18 1 0.000005261 -0.000000182 0.000005485 19 1 0.000001115 -0.000001095 0.000005902 20 1 0.000004238 -0.000001119 0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019518 RMS 0.000005739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026616 RMS 0.000005156 Search for a local minimum. Step number 10 out of a maximum of 103 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 5 6 7 8 9 10 DE= -1.81D-07 DEPred=-1.79D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.53D-03 DXMaxT set to 7.76D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00592 0.00891 0.01579 0.02040 Eigenvalues --- 0.02388 0.02769 0.02786 0.02838 0.02874 Eigenvalues --- 0.02882 0.02903 0.03061 0.07085 0.07170 Eigenvalues --- 0.07514 0.07582 0.15910 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16072 Eigenvalues --- 0.16156 0.17588 0.18820 0.21999 0.22835 Eigenvalues --- 0.23576 0.23983 0.24999 0.24999 0.28193 Eigenvalues --- 0.32065 0.32089 0.32179 0.32217 0.32322 Eigenvalues --- 0.32451 0.33191 0.33532 0.33628 0.34512 Eigenvalues --- 0.36894 0.37405 0.44712 0.50066 0.54600 Eigenvalues --- 0.54818 0.56564 0.57329 0.62032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.18140562D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.26982 -0.24550 -0.04009 0.00930 -0.00049 RFO-DIIS coefs: 0.00696 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024771 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000401 ClnCor: largest displacement from symmetrization is 8.64D-13 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74531 -0.00000 0.00006 -0.00002 0.00004 2.74534 R2 2.07249 -0.00001 -0.00001 -0.00002 -0.00003 2.07246 R3 2.08268 -0.00000 0.00000 -0.00001 -0.00001 2.08267 R4 2.06304 0.00000 0.00001 0.00000 0.00001 2.06305 R5 2.74531 -0.00000 0.00006 -0.00002 0.00004 2.74534 R6 2.62570 0.00002 0.00006 0.00003 0.00009 2.62580 R7 2.07249 -0.00001 -0.00001 -0.00002 -0.00003 2.07246 R8 2.06304 0.00000 0.00001 0.00000 0.00001 2.06305 R9 2.08268 -0.00000 0.00000 -0.00001 -0.00001 2.08267 R10 2.67197 0.00000 0.00004 -0.00004 0.00000 2.67197 R11 2.67197 0.00000 0.00004 -0.00004 0.00000 2.67197 R12 2.63043 -0.00001 -0.00001 -0.00001 -0.00002 2.63042 R13 2.04695 -0.00001 -0.00000 -0.00001 -0.00002 2.04693 R14 2.63005 -0.00000 -0.00003 0.00002 -0.00001 2.63004 R15 2.05033 -0.00000 0.00000 -0.00001 -0.00000 2.05032 R16 2.63005 -0.00000 -0.00003 0.00002 -0.00001 2.63004 R17 3.61976 -0.00001 0.00006 -0.00009 -0.00002 3.61973 R18 2.63043 -0.00001 -0.00001 -0.00001 -0.00002 2.63042 R19 2.05033 -0.00000 0.00000 -0.00001 -0.00000 2.05032 R20 2.04695 -0.00001 -0.00000 -0.00001 -0.00002 2.04693 A1 1.93756 -0.00000 -0.00002 -0.00002 -0.00004 1.93752 A2 1.97074 -0.00000 -0.00002 -0.00000 -0.00002 1.97072 A3 1.90378 -0.00000 0.00001 -0.00005 -0.00004 1.90374 A4 1.88457 0.00001 0.00002 0.00004 0.00006 1.88463 A5 1.87521 0.00000 -0.00001 0.00002 0.00001 1.87522 A6 1.88900 0.00000 0.00002 0.00001 0.00003 1.88904 A7 2.06515 -0.00003 -0.00024 -0.00006 -0.00028 2.06487 A8 2.08195 0.00001 -0.00009 0.00002 -0.00005 2.08191 A9 2.08195 0.00001 -0.00009 0.00002 -0.00005 2.08191 A10 1.93756 -0.00000 -0.00002 -0.00002 -0.00004 1.93752 A11 1.90378 -0.00000 0.00001 -0.00005 -0.00004 1.90374 A12 1.97074 -0.00000 -0.00002 -0.00000 -0.00002 1.97072 A13 1.87521 0.00000 -0.00001 0.00002 0.00001 1.87522 A14 1.88457 0.00001 0.00002 0.00004 0.00006 1.88463 A15 1.88900 0.00000 0.00002 0.00001 0.00003 1.88904 A16 2.11858 0.00000 0.00003 -0.00002 0.00001 2.11859 A17 2.11858 0.00000 0.00003 -0.00002 0.00001 2.11859 A18 2.04600 -0.00000 -0.00006 0.00004 -0.00002 2.04599 A19 2.11731 0.00000 0.00003 -0.00002 0.00002 2.11733 A20 2.10369 -0.00000 -0.00002 0.00002 -0.00001 2.10369 A21 2.06218 -0.00000 -0.00001 -0.00000 -0.00001 2.06217 A22 2.09550 -0.00000 -0.00002 -0.00001 -0.00003 2.09547 A23 2.09053 -0.00000 0.00004 -0.00004 -0.00000 2.09053 A24 2.09715 0.00000 -0.00002 0.00004 0.00003 2.09718 A25 2.09459 0.00000 0.00004 -0.00000 0.00003 2.09463 A26 2.09429 -0.00000 -0.00002 0.00000 -0.00002 2.09427 A27 2.09429 -0.00000 -0.00002 0.00000 -0.00002 2.09427 A28 2.09550 -0.00000 -0.00002 -0.00001 -0.00003 2.09547 A29 2.09715 0.00000 -0.00002 0.00004 0.00003 2.09718 A30 2.09053 -0.00000 0.00004 -0.00004 -0.00000 2.09053 A31 2.11731 0.00000 0.00003 -0.00002 0.00002 2.11733 A32 2.10369 -0.00000 -0.00002 0.00002 -0.00001 2.10369 A33 2.06218 -0.00000 -0.00001 -0.00000 -0.00001 2.06217 D1 2.42546 -0.00000 0.00078 -0.00001 0.00076 2.42623 D2 -1.06584 -0.00000 -0.00035 -0.00005 -0.00040 -1.06624 D3 -1.73849 0.00000 0.00077 0.00003 0.00080 -1.73769 D4 1.05339 -0.00000 -0.00036 -0.00000 -0.00036 1.05303 D5 0.36241 -0.00000 0.00079 0.00000 0.00080 0.36321 D6 -3.12890 -0.00000 -0.00033 -0.00003 -0.00036 -3.12926 D7 -2.42546 0.00000 -0.00078 0.00001 -0.00076 -2.42623 D8 -0.36241 0.00000 -0.00079 -0.00000 -0.00080 -0.36321 D9 1.73849 -0.00000 -0.00077 -0.00003 -0.00080 1.73769 D10 1.06584 0.00000 0.00035 0.00005 0.00040 1.06624 D11 3.12890 0.00000 0.00033 0.00003 0.00036 3.12926 D12 -1.05339 0.00000 0.00036 0.00000 0.00036 -1.05303 D13 0.18049 0.00000 0.00067 -0.00002 0.00065 0.18114 D14 -2.96899 0.00001 0.00051 0.00007 0.00057 -2.96841 D15 2.96899 -0.00001 -0.00051 -0.00007 -0.00057 2.96841 D16 -0.18049 -0.00000 -0.00067 0.00002 -0.00065 -0.18114 D17 3.11558 -0.00000 -0.00020 0.00011 -0.00010 3.11548 D18 -0.02585 -0.00000 -0.00021 0.00003 -0.00019 -0.02604 D19 -0.01844 -0.00000 -0.00005 0.00002 -0.00003 -0.01847 D20 3.12331 -0.00000 -0.00006 -0.00006 -0.00012 3.12320 D21 -3.11558 0.00000 0.00020 -0.00011 0.00010 -3.11548 D22 0.02585 0.00000 0.00021 -0.00003 0.00019 0.02604 D23 0.01844 0.00000 0.00005 -0.00002 0.00003 0.01847 D24 -3.12331 0.00000 0.00006 0.00006 0.00012 -3.12320 D25 0.00763 -0.00000 0.00001 -0.00002 -0.00001 0.00762 D26 -3.13903 -0.00000 0.00007 -0.00007 0.00000 -3.13903 D27 -3.13413 0.00000 0.00002 0.00006 0.00008 -3.13405 D28 0.00240 0.00000 0.00008 0.00001 0.00009 0.00250 D29 0.00395 0.00000 0.00003 0.00002 0.00005 0.00401 D30 3.13864 0.00000 -0.00003 0.00010 0.00007 3.13871 D31 -3.13255 0.00000 -0.00003 0.00007 0.00004 -3.13252 D32 0.00213 0.00000 -0.00009 0.00014 0.00005 0.00218 D33 -0.00395 -0.00000 -0.00003 -0.00002 -0.00005 -0.00401 D34 3.13255 -0.00000 0.00003 -0.00007 -0.00004 3.13252 D35 -3.13864 -0.00000 0.00003 -0.00010 -0.00007 -3.13871 D36 -0.00213 -0.00000 0.00009 -0.00014 -0.00005 -0.00218 D37 -0.00763 0.00000 -0.00001 0.00002 0.00001 -0.00762 D38 3.13413 -0.00000 -0.00002 -0.00006 -0.00008 3.13405 D39 3.13903 0.00000 -0.00007 0.00007 -0.00000 3.13903 D40 -0.00240 -0.00000 -0.00008 -0.00001 -0.00009 -0.00250 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.535162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4528 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1021 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4139 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4139 -DE/DX = 0.0 ! ! R12 R(8,9) 1.392 -DE/DX = 0.0 ! ! R13 R(8,17) 1.0832 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3918 -DE/DX = 0.0 ! ! R15 R(9,16) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3918 -DE/DX = 0.0 ! ! R17 R(10,15) 1.9155 -DE/DX = 0.0 ! ! R18 R(11,12) 1.392 -DE/DX = 0.0 ! ! R19 R(11,14) 1.085 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.014 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.9149 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0788 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.9779 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.4418 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.232 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3242 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.2872 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2872 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.014 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.0788 -DE/DX = 0.0 ! ! A12 A(2,3,6) 112.9149 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.4418 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.9779 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.232 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.3856 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.3856 -DE/DX = 0.0 ! ! A18 A(8,7,12) 117.2273 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.3129 -DE/DX = 0.0 ! ! A20 A(7,8,17) 120.5328 -DE/DX = 0.0 ! ! A21 A(9,8,17) 118.1542 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.0632 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.7783 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.1579 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.0114 -DE/DX = 0.0 ! ! A26 A(9,10,15) 119.9937 -DE/DX = 0.0 ! ! A27 A(11,10,15) 119.9937 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.0632 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.1579 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.7783 -DE/DX = 0.0 ! ! A31 A(7,12,11) 121.3129 -DE/DX = 0.0 ! ! A32 A(7,12,13) 120.5328 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.1542 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 138.9688 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -61.0682 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -99.608 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 60.3549 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 20.7645 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -179.2726 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -138.9688 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -20.7645 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 99.608 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 61.0682 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 179.2726 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -60.3549 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 10.3416 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -170.1104 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 170.1104 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) -10.3416 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 178.5094 -DE/DX = 0.0 ! ! D18 D(2,7,8,17) -1.4812 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) -1.0567 -DE/DX = 0.0 ! ! D20 D(12,7,8,17) 178.9528 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) -178.5094 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) 1.4812 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) 1.0567 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) -178.9528 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) 0.437 -DE/DX = 0.0 ! ! D26 D(7,8,9,16) -179.8531 -DE/DX = 0.0 ! ! D27 D(17,8,9,10) -179.5722 -DE/DX = 0.0 ! ! D28 D(17,8,9,16) 0.1377 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) 0.2266 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) 179.8309 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -179.4822 -DE/DX = 0.0 ! ! D32 D(16,9,10,15) 0.1222 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) -0.2266 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) 179.4822 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) -179.8309 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) -0.1222 -DE/DX = 0.0 ! ! D37 D(10,11,12,7) -0.437 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) 179.5722 -DE/DX = 0.0 ! ! D39 D(14,11,12,7) 179.8531 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) -0.1377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010627 -0.049201 -0.040855 2 7 0 0.109465 0.195499 1.386096 3 6 0 1.392621 -0.049201 2.021804 4 1 0 1.262259 -0.532315 2.997709 5 1 0 1.977112 -0.726961 1.396625 6 1 0 1.978817 0.871639 2.173686 7 6 0 -0.813176 1.023359 2.013778 8 6 0 -1.983446 1.458280 1.350030 9 6 0 -2.921812 2.262586 1.990440 10 6 0 -2.714450 2.662667 3.307234 11 6 0 -1.565802 2.262586 3.983662 12 6 0 -0.625548 1.458280 3.346028 13 1 0 0.260395 1.170980 3.899091 14 1 0 -1.397700 2.580015 5.007468 15 35 0 -4.004698 3.773475 4.185003 16 1 0 -3.812358 2.580015 1.458120 17 1 0 -2.172532 1.170980 0.322888 18 1 0 -0.966222 -0.532315 -0.277974 19 1 0 0.063365 0.871639 -0.641871 20 1 0 0.785510 -0.726961 -0.354932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452753 0.000000 3 C 2.494728 1.452753 0.000000 4 H 3.329642 2.110911 1.096715 0.000000 5 H 2.544959 2.083063 1.091714 1.764192 0.000000 6 H 3.116092 2.138210 1.102107 1.778639 1.777456 7 C 2.452751 1.389462 2.452751 2.774108 3.351151 8 C 2.845887 2.444625 3.757872 4.148724 4.523656 9 C 4.236214 3.718430 4.894861 5.131522 5.769702 10 C 5.086706 4.213334 5.086706 5.110570 6.095142 11 C 4.894861 3.718430 4.236214 4.096524 5.308710 12 C 3.757872 2.444625 2.845887 2.765431 3.917817 13 H 4.133457 2.699904 2.508980 2.171966 3.579334 14 H 5.858525 4.590403 4.859306 4.560823 5.946733 15 Br 6.958687 6.128795 6.958687 6.905819 7.988181 16 H 4.859306 4.590403 5.858525 6.148875 6.667671 17 H 2.508980 2.699904 4.133457 4.674791 4.687711 18 H 1.096715 2.110911 3.329642 3.961847 3.391959 19 H 1.102107 2.138210 3.116092 4.081051 3.220779 20 H 1.091714 2.083063 2.544959 3.391959 2.118459 6 7 8 9 10 6 H 0.000000 7 C 2.800681 0.000000 8 C 4.089264 1.413948 0.000000 9 C 5.097497 2.445929 1.391964 0.000000 10 C 5.149705 2.824039 2.411548 1.391765 0.000000 11 C 4.216050 2.445929 2.785202 2.410746 1.391765 12 C 2.915690 1.413948 2.414103 2.785202 2.411548 13 H 2.453487 2.174569 3.408089 3.867944 3.380107 14 H 4.727551 3.424474 3.870173 3.395016 2.152082 15 Br 6.947553 4.739532 4.181227 2.876028 1.915493 16 H 6.080155 3.424474 2.148230 1.084987 2.152082 17 H 4.555080 2.174569 1.083197 2.129261 3.380107 18 H 4.081051 2.774108 2.765431 4.096524 5.110570 19 H 3.405337 2.800681 2.915690 4.216050 5.149705 20 H 3.220779 3.351151 3.917817 5.308710 6.095142 11 12 13 14 15 11 C 0.000000 12 C 1.391964 0.000000 13 H 2.129261 1.083197 0.000000 14 H 1.084987 2.148230 2.441958 0.000000 15 Br 2.876028 4.181227 5.004572 2.982823 0.000000 16 H 3.395016 3.870173 4.952881 4.292836 2.982823 17 H 3.867944 3.408089 4.325316 4.952881 5.004572 18 H 5.131522 4.148724 4.674791 6.148875 6.905819 19 H 5.097497 4.089264 4.555080 6.080155 6.947553 20 H 5.769702 4.523656 4.687711 6.667671 7.988181 16 17 18 19 20 16 H 0.000000 17 H 2.441958 0.000000 18 H 4.560823 2.171966 0.000000 19 H 4.727551 2.453487 1.778639 0.000000 20 H 5.946733 3.579334 1.764192 1.777456 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.134522 -3.846209 1.247364 2 7 0 0.072172 -3.130771 -0.000000 3 6 0 -0.134522 -3.846209 -1.247364 4 1 0 0.639243 -3.589375 -1.980923 5 1 0 -0.063791 -4.919261 -1.059229 6 1 0 -1.116767 -3.639973 -1.702668 7 6 0 0.041299 -1.741652 -0.000000 8 6 0 0.029696 -1.005350 1.207051 9 6 0 0.029696 0.386613 1.205373 10 6 0 0.032078 1.082372 -0.000000 11 6 0 0.029696 0.386613 -1.205373 12 6 0 0.029696 -1.005350 -1.207051 13 1 0 0.020678 -1.515301 -2.162658 14 1 0 0.023066 0.926602 -2.146418 15 35 0 0.027178 2.997859 -0.000000 16 1 0 0.023066 0.926602 2.146418 17 1 0 0.020678 -1.515301 2.162658 18 1 0 0.639243 -3.589375 1.980923 19 1 0 -1.116767 -3.639973 1.702668 20 1 0 -0.063791 -4.919261 1.059229 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4701867 0.3667344 0.3333123 ********************************************************************** 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') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (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 -- -482.89702 -61.85878 -56.38008 -56.37604 -56.37591 Alpha occ. eigenvalues -- -14.35774 -10.23130 -10.22702 -10.22283 -10.22282 Alpha occ. eigenvalues -- -10.19409 -10.19409 -10.18768 -10.18767 -8.57017 Alpha occ. eigenvalues -- -6.52402 -6.51135 -6.51129 -2.63975 -2.63609 Alpha occ. eigenvalues -- -2.63606 -2.62595 -2.62595 -0.95113 -0.85574 Alpha occ. eigenvalues -- -0.78549 -0.75351 -0.72640 -0.72299 -0.65235 Alpha occ. eigenvalues -- -0.60939 -0.57415 -0.52941 -0.48709 -0.46898 Alpha occ. eigenvalues -- -0.45825 -0.45260 -0.42979 -0.42566 -0.41290 Alpha occ. eigenvalues -- -0.40020 -0.38842 -0.37599 -0.35450 -0.34463 Alpha occ. eigenvalues -- -0.31453 -0.27411 -0.26247 -0.25228 -0.19093 Alpha virt. eigenvalues -- -0.00231 0.01178 0.01918 0.08585 0.10336 Alpha virt. eigenvalues -- 0.12011 0.12838 0.15025 0.15473 0.16527 Alpha virt. eigenvalues -- 0.16633 0.17318 0.17363 0.18798 0.21830 Alpha virt. eigenvalues -- 0.24292 0.24413 0.29359 0.29449 0.31906 Alpha virt. eigenvalues -- 0.33066 0.36859 0.42741 0.45245 0.46452 Alpha virt. eigenvalues -- 0.47713 0.47802 0.48848 0.50051 0.50270 Alpha virt. eigenvalues -- 0.51420 0.54335 0.55205 0.55400 0.55726 Alpha virt. eigenvalues -- 0.56480 0.58271 0.59678 0.59928 0.61544 Alpha virt. eigenvalues -- 0.63832 0.65230 0.69156 0.70908 0.72210 Alpha virt. eigenvalues -- 0.72973 0.74201 0.79670 0.79976 0.80133 Alpha virt. eigenvalues -- 0.82402 0.83305 0.83489 0.84885 0.86694 Alpha virt. eigenvalues -- 0.87095 0.87928 0.90941 0.91527 0.93786 Alpha virt. eigenvalues -- 0.96068 0.97216 0.97872 1.01386 1.01866 Alpha virt. eigenvalues -- 1.06005 1.06150 1.11876 1.18090 1.18976 Alpha virt. eigenvalues -- 1.23480 1.25384 1.31199 1.31645 1.34797 Alpha virt. eigenvalues -- 1.37542 1.41046 1.44448 1.47728 1.48804 Alpha virt. eigenvalues -- 1.51499 1.56124 1.57091 1.59224 1.60322 Alpha virt. eigenvalues -- 1.78264 1.78487 1.83585 1.85068 1.87843 Alpha virt. eigenvalues -- 1.93290 1.93777 1.95197 1.95857 1.98507 Alpha virt. eigenvalues -- 2.04642 2.06330 2.09656 2.13524 2.14116 Alpha virt. eigenvalues -- 2.14275 2.15088 2.19400 2.19668 2.24968 Alpha virt. eigenvalues -- 2.27172 2.29263 2.31149 2.31345 2.40427 Alpha virt. eigenvalues -- 2.47424 2.55944 2.56759 2.57671 2.64032 Alpha virt. eigenvalues -- 2.64057 2.66474 2.75533 2.78781 2.79963 Alpha virt. eigenvalues -- 2.90192 2.92253 3.18649 3.38933 4.04193 Alpha virt. eigenvalues -- 4.07829 4.11556 4.14095 4.26115 4.31865 Alpha virt. eigenvalues -- 4.33062 4.41660 4.71109 8.61973 72.80385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967213 0.326934 -0.059951 0.004298 -0.006961 0.001345 2 N 0.326934 6.896669 0.326934 -0.041459 -0.032038 -0.049456 3 C -0.059951 0.326934 4.967213 0.375512 0.375279 0.365794 4 H 0.004298 -0.041459 0.375512 0.576689 -0.025664 -0.051948 5 H -0.006961 -0.032038 0.375279 -0.025664 0.554722 -0.032416 6 H 0.001345 -0.049456 0.365794 -0.051948 -0.032416 0.608871 7 C -0.039957 0.326972 -0.039957 -0.006686 0.003533 -0.002262 8 C -0.011172 -0.072983 0.005977 -0.000220 -0.000144 0.000151 9 C 0.000024 0.005161 -0.000088 0.000003 0.000003 -0.000010 10 C 0.000004 0.000370 0.000004 -0.000009 0.000000 -0.000010 11 C -0.000088 0.005161 0.000024 0.000286 -0.000006 -0.000042 12 C 0.005977 -0.072983 -0.011172 0.004221 0.000461 0.004883 13 H -0.000033 -0.011952 0.008160 0.000362 0.000009 0.000696 14 H 0.000002 -0.000095 -0.000003 -0.000000 -0.000000 -0.000001 15 Br -0.000000 0.000002 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000003 -0.000095 0.000002 0.000000 -0.000000 0.000000 17 H 0.008160 -0.011952 -0.000033 -0.000004 -0.000004 0.000002 18 H 0.375512 -0.041459 0.004298 0.000067 0.000365 -0.000424 19 H 0.365794 -0.049456 0.001345 -0.000424 -0.000181 0.001923 20 H 0.375279 -0.032038 -0.006961 0.000365 0.006829 -0.000181 7 8 9 10 11 12 1 C -0.039957 -0.011172 0.000024 0.000004 -0.000088 0.005977 2 N 0.326972 -0.072983 0.005161 0.000370 0.005161 -0.072983 3 C -0.039957 0.005977 -0.000088 0.000004 0.000024 -0.011172 4 H -0.006686 -0.000220 0.000003 -0.000009 0.000286 0.004221 5 H 0.003533 -0.000144 0.000003 0.000000 -0.000006 0.000461 6 H -0.002262 0.000151 -0.000010 -0.000010 -0.000042 0.004883 7 C 4.487255 0.514258 -0.009971 -0.031228 -0.009971 0.514258 8 C 0.514258 5.050941 0.504594 -0.031141 -0.045427 -0.055183 9 C -0.009971 0.504594 4.943847 0.530860 -0.034859 -0.045427 10 C -0.031228 -0.031141 0.530860 4.777877 0.530860 -0.031141 11 C -0.009971 -0.045427 -0.034859 0.530860 4.943847 0.504594 12 C 0.514258 -0.055183 -0.045427 -0.031141 0.504594 5.050941 13 H -0.039330 0.005484 0.000494 0.004259 -0.040595 0.351221 14 H 0.003494 0.000505 0.005550 -0.041643 0.356365 -0.039007 15 Br 0.000345 0.005510 -0.057857 0.249400 -0.057857 0.005510 16 H 0.003494 -0.039007 0.356365 -0.041643 0.005550 0.000505 17 H -0.039330 0.351221 -0.040595 0.004259 0.000494 0.005484 18 H -0.006686 0.004221 0.000286 -0.000009 0.000003 -0.000220 19 H -0.002262 0.004883 -0.000042 -0.000010 -0.000010 0.000151 20 H 0.003533 0.000461 -0.000006 0.000000 0.000003 -0.000144 13 14 15 16 17 18 1 C -0.000033 0.000002 -0.000000 -0.000003 0.008160 0.375512 2 N -0.011952 -0.000095 0.000002 -0.000095 -0.011952 -0.041459 3 C 0.008160 -0.000003 -0.000000 0.000002 -0.000033 0.004298 4 H 0.000362 -0.000000 0.000000 0.000000 -0.000004 0.000067 5 H 0.000009 -0.000000 -0.000000 -0.000000 -0.000004 0.000365 6 H 0.000696 -0.000001 0.000000 0.000000 0.000002 -0.000424 7 C -0.039330 0.003494 0.000345 0.003494 -0.039330 -0.006686 8 C 0.005484 0.000505 0.005510 -0.039007 0.351221 0.004221 9 C 0.000494 0.005550 -0.057857 0.356365 -0.040595 0.000286 10 C 0.004259 -0.041643 0.249400 -0.041643 0.004259 -0.000009 11 C -0.040595 0.356365 -0.057857 0.005550 0.000494 0.000003 12 C 0.351221 -0.039007 0.005510 0.000505 0.005484 -0.000220 13 H 0.596806 -0.006289 -0.000150 0.000015 -0.000178 -0.000004 14 H -0.006289 0.576355 -0.002408 -0.000179 0.000015 0.000000 15 Br -0.000150 -0.002408 35.014543 -0.002408 -0.000150 0.000000 16 H 0.000015 -0.000179 -0.002408 0.576355 -0.006289 -0.000000 17 H -0.000178 0.000015 -0.000150 -0.006289 0.596806 0.000362 18 H -0.000004 0.000000 0.000000 -0.000000 0.000362 0.576689 19 H 0.000002 0.000000 0.000000 -0.000001 0.000696 -0.051948 20 H -0.000004 -0.000000 -0.000000 -0.000000 0.000009 -0.025664 19 20 1 C 0.365794 0.375279 2 N -0.049456 -0.032038 3 C 0.001345 -0.006961 4 H -0.000424 0.000365 5 H -0.000181 0.006829 6 H 0.001923 -0.000181 7 C -0.002262 0.003533 8 C 0.004883 0.000461 9 C -0.000042 -0.000006 10 C -0.000010 0.000000 11 C -0.000010 0.000003 12 C 0.000151 -0.000144 13 H 0.000002 -0.000004 14 H 0.000000 -0.000000 15 Br 0.000000 -0.000000 16 H -0.000001 -0.000000 17 H 0.000696 0.000009 18 H -0.051948 -0.025664 19 H 0.608871 -0.032416 20 H -0.032416 0.554722 Mulliken charges: 1 1 C -0.312377 2 N -0.472235 3 C -0.312377 4 H 0.164612 5 H 0.156214 6 H 0.153083 7 C 0.370498 8 C -0.192928 9 C -0.158331 10 C 0.078940 11 C -0.158331 12 C -0.192928 13 H 0.131026 14 H 0.147339 15 Br -0.154478 16 H 0.147339 17 H 0.131026 18 H 0.164612 19 H 0.153083 20 H 0.156214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161532 2 N -0.472235 3 C 0.161532 7 C 0.370498 8 C -0.061902 9 C -0.010992 10 C 0.078940 11 C -0.010992 12 C -0.061902 15 Br -0.154478 Electronic spatial extent (au): = 3003.4274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2841 Y= -4.0752 Z= -0.0000 Tot= 4.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5193 YY= -63.0465 ZZ= -65.8123 XY= 0.9068 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3932 YY= 5.0795 ZZ= 2.3138 XY= 0.9068 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0192 YYY= 26.5114 ZZZ= -0.0000 XYY= -2.9597 XXY= 30.1268 XXZ= -0.0000 XZZ= 1.0147 YZZ= 21.0435 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.1453 YYYY= -2636.7388 ZZZZ= -467.8521 XXXY= -23.5477 XXXZ= -0.0000 YYYX= -16.0113 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -519.6690 XXZZ= -102.0269 YYZZ= -544.3660 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.5626 N-N= 7.173781567710D+02 E-N=-8.415299664050D+03 KE= 2.918024688202D+03 Symmetry A' KE= 2.418931242598D+03 Symmetry A" KE= 4.990934456043D+02 B after Tr= -0.042130 -0.201375 0.028661 Rot= 0.999835 0.010208 -0.000000 0.015005 Ang= 2.08 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 C,8,B8,7,A7,2,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,7,B11,8,A10,9,D9,0 H,12,B12,7,A11,8,D10,0 H,11,B13,10,A12,9,D11,0 Br,10,B14,11,A13,12,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.45275288 B2=1.45275288 B3=1.09671545 B4=1.09171364 B5=1.10210729 B6=1.38946196 B7=1.41394765 B8=1.39196434 B9=1.39176506 B10=1.39176506 B11=1.41394765 B12=1.08319665 B13=1.08498731 B14=1.91549311 B15=1.08498731 B16=1.08319665 B17=1.09671545 B18=1.10210729 B19=1.09171364 A1=118.32419076 A2=111.01395625 A3=109.07882146 A4=112.91487592 A5=119.28719323 A6=121.38564073 A7=121.31294715 A8=120.06321459 A9=120.01136048 A10=117.22725735 A11=120.53282086 A12=120.15786221 A13=119.99372823 A14=120.15786221 A15=118.15423134 A16=111.01395625 A17=112.91487592 A18=109.07882146 D1=-138.96881138 D2=-20.76446551 D3=99.60800901 D4=159.96294282 D5=10.34159971 D6=178.50936952 D7=0.43703063 D8=0.22659436 D9=-1.05668893 D10=-178.95276456 D11=179.48215305 D12=-179.83091972 D13=-179.48215305 D14=-179.57220474 D15=138.96881138 D16=-99.60800901 D17=20.76446551 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H10Br1N1\BESSELMAN\12-Apr- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H10NBr 4'-brom o-N,N-dimethylaniline\\0,1\C,-0.0106274835,-0.0492008701,-0.0408553039 \N,0.109464783,0.1954985231,1.3860963359\C,1.3926206393,-0.0492008691, 2.0218039603\H,1.262259323,-0.5323151417,2.997709333\H,1.9771124286,-0 .7269610985,1.3966247072\H,1.9788170857,0.8716389474,2.1736862638\C,-0 .8131762489,1.0233591704,2.0137784343\C,-1.9834456233,1.4582795093,1.3 500300949\C,-2.921811749,2.2625858273,1.9904401911\C,-2.714449683,2.66 2666653,3.307234131\C,-1.5658024938,2.2625858282,3.9836622072\C,-0.625 5481439,1.4582795102,3.3460276453\H,0.2603949118,1.1709797642,3.899090 695\H,-1.3977002517,2.580014542,5.007467906\Br,-4.0046975622,3.7734754 696,4.1850029147\H,-3.8123576317,2.5800145404,1.4581202648\H,-2.172532 001,1.1709797626,0.322888344\H,-0.9662215481,-0.5323151433,-0.27797416 1\H,0.0633649111,0.8716389461,-0.6418708063\H,0.7855102724,-0.72696109 93,-0.3549324029\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2937.3208646 \RMSD=2.919e-09\RMSF=5.739e-06\Dipole=1.1353233,-0.8352107,-0.772372\Q uadrupole=1.444065,-3.0364742,1.5924092,-3.4305857,0.1878708,2.3338624 \PG=CS [SG(C2Br1N1),X(C6H10)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 15 minutes 57.9 seconds. Elapsed time: 0 days 0 hours 15 minutes 58.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 12 16:20:38 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/475090/Gau-11346.chk" ------------------------------------- C8H10NBr 4'-bromo-N,N-dimethylaniline ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0106274835,-0.0492008701,-0.0408553039 N,0,0.109464783,0.1954985231,1.3860963359 C,0,1.3926206393,-0.0492008691,2.0218039603 H,0,1.262259323,-0.5323151417,2.997709333 H,0,1.9771124286,-0.7269610985,1.3966247072 H,0,1.9788170857,0.8716389474,2.1736862638 C,0,-0.8131762489,1.0233591704,2.0137784343 C,0,-1.9834456233,1.4582795093,1.3500300949 C,0,-2.921811749,2.2625858273,1.9904401911 C,0,-2.714449683,2.662666653,3.307234131 C,0,-1.5658024938,2.2625858282,3.9836622072 C,0,-0.6255481439,1.4582795102,3.3460276453 H,0,0.2603949118,1.1709797642,3.899090695 H,0,-1.3977002517,2.580014542,5.007467906 Br,0,-4.0046975622,3.7734754696,4.1850029147 H,0,-3.8123576317,2.5800145404,1.4581202648 H,0,-2.172532001,1.1709797626,0.322888344 H,0,-0.9662215481,-0.5323151433,-0.277974161 H,0,0.0633649111,0.8716389461,-0.6418708063 H,0,0.7855102724,-0.7269610993,-0.3549324029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1021 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4528 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3895 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0967 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1021 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.4139 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.4139 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.392 calculate D2E/DX2 analytically ! ! R13 R(8,17) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3918 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.085 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3918 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.9155 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.392 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.085 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 111.014 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 112.9149 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.0788 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.9779 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.4418 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.232 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3242 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.2872 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.2872 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.014 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.0788 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 112.9149 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.4418 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 107.9779 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.232 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 121.3856 calculate D2E/DX2 analytically ! ! A17 A(2,7,12) 121.3856 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 117.2273 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 121.3129 calculate D2E/DX2 analytically ! ! A20 A(7,8,17) 120.5328 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 118.1542 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.0632 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 119.7783 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 120.1579 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.0114 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 119.9937 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 119.9937 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.0632 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 120.1579 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 119.7783 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 121.3129 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 120.5328 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.1542 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 138.9688 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,7) -61.0682 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -99.608 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 60.3549 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 20.7645 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) -179.2726 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -138.9688 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -20.7645 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 99.608 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 61.0682 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 179.2726 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -60.3549 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 10.3416 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,12) -170.1104 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 170.1104 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,12) -10.3416 calculate D2E/DX2 analytically ! ! D17 D(2,7,8,9) 178.5094 calculate D2E/DX2 analytically ! ! D18 D(2,7,8,17) -1.4812 calculate D2E/DX2 analytically ! ! D19 D(12,7,8,9) -1.0567 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,17) 178.9528 calculate D2E/DX2 analytically ! ! D21 D(2,7,12,11) -178.5094 calculate D2E/DX2 analytically ! ! D22 D(2,7,12,13) 1.4812 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,11) 1.0567 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,13) -178.9528 calculate D2E/DX2 analytically ! ! D25 D(7,8,9,10) 0.437 calculate D2E/DX2 analytically ! ! D26 D(7,8,9,16) -179.8531 calculate D2E/DX2 analytically ! ! D27 D(17,8,9,10) -179.5722 calculate D2E/DX2 analytically ! ! D28 D(17,8,9,16) 0.1377 calculate D2E/DX2 analytically ! ! D29 D(8,9,10,11) 0.2266 calculate D2E/DX2 analytically ! ! D30 D(8,9,10,15) 179.8309 calculate D2E/DX2 analytically ! ! D31 D(16,9,10,11) -179.4822 calculate D2E/DX2 analytically ! ! D32 D(16,9,10,15) 0.1222 calculate D2E/DX2 analytically ! ! D33 D(9,10,11,12) -0.2266 calculate D2E/DX2 analytically ! ! D34 D(9,10,11,14) 179.4822 calculate D2E/DX2 analytically ! ! D35 D(15,10,11,12) -179.8309 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,14) -0.1222 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,7) -0.437 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,13) 179.5722 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,7) 179.8531 calculate D2E/DX2 analytically ! ! D40 D(14,11,12,13) -0.1377 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.010627 -0.049201 -0.040855 2 7 0 0.109465 0.195499 1.386096 3 6 0 1.392621 -0.049201 2.021804 4 1 0 1.262259 -0.532315 2.997709 5 1 0 1.977112 -0.726961 1.396625 6 1 0 1.978817 0.871639 2.173686 7 6 0 -0.813176 1.023359 2.013778 8 6 0 -1.983446 1.458280 1.350030 9 6 0 -2.921812 2.262586 1.990440 10 6 0 -2.714450 2.662667 3.307234 11 6 0 -1.565802 2.262586 3.983662 12 6 0 -0.625548 1.458280 3.346028 13 1 0 0.260395 1.170980 3.899091 14 1 0 -1.397700 2.580015 5.007468 15 35 0 -4.004698 3.773475 4.185003 16 1 0 -3.812358 2.580015 1.458120 17 1 0 -2.172532 1.170980 0.322888 18 1 0 -0.966222 -0.532315 -0.277974 19 1 0 0.063365 0.871639 -0.641871 20 1 0 0.785510 -0.726961 -0.354932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452753 0.000000 3 C 2.494728 1.452753 0.000000 4 H 3.329642 2.110911 1.096715 0.000000 5 H 2.544959 2.083063 1.091714 1.764192 0.000000 6 H 3.116092 2.138210 1.102107 1.778639 1.777456 7 C 2.452751 1.389462 2.452751 2.774108 3.351151 8 C 2.845887 2.444625 3.757872 4.148724 4.523656 9 C 4.236214 3.718430 4.894861 5.131522 5.769702 10 C 5.086706 4.213334 5.086706 5.110570 6.095142 11 C 4.894861 3.718430 4.236214 4.096524 5.308710 12 C 3.757872 2.444625 2.845887 2.765431 3.917817 13 H 4.133457 2.699904 2.508980 2.171966 3.579334 14 H 5.858525 4.590403 4.859306 4.560823 5.946733 15 Br 6.958687 6.128795 6.958687 6.905819 7.988181 16 H 4.859306 4.590403 5.858525 6.148875 6.667671 17 H 2.508980 2.699904 4.133457 4.674791 4.687711 18 H 1.096715 2.110911 3.329642 3.961847 3.391959 19 H 1.102107 2.138210 3.116092 4.081051 3.220779 20 H 1.091714 2.083063 2.544959 3.391959 2.118459 6 7 8 9 10 6 H 0.000000 7 C 2.800681 0.000000 8 C 4.089264 1.413948 0.000000 9 C 5.097497 2.445929 1.391964 0.000000 10 C 5.149705 2.824039 2.411548 1.391765 0.000000 11 C 4.216050 2.445929 2.785202 2.410746 1.391765 12 C 2.915690 1.413948 2.414103 2.785202 2.411548 13 H 2.453487 2.174569 3.408089 3.867944 3.380107 14 H 4.727551 3.424474 3.870173 3.395016 2.152082 15 Br 6.947553 4.739532 4.181227 2.876028 1.915493 16 H 6.080155 3.424474 2.148230 1.084987 2.152082 17 H 4.555080 2.174569 1.083197 2.129261 3.380107 18 H 4.081051 2.774108 2.765431 4.096524 5.110570 19 H 3.405337 2.800681 2.915690 4.216050 5.149705 20 H 3.220779 3.351151 3.917817 5.308710 6.095142 11 12 13 14 15 11 C 0.000000 12 C 1.391964 0.000000 13 H 2.129261 1.083197 0.000000 14 H 1.084987 2.148230 2.441958 0.000000 15 Br 2.876028 4.181227 5.004572 2.982823 0.000000 16 H 3.395016 3.870173 4.952881 4.292836 2.982823 17 H 3.867944 3.408089 4.325316 4.952881 5.004572 18 H 5.131522 4.148724 4.674791 6.148875 6.905819 19 H 5.097497 4.089264 4.555080 6.080155 6.947553 20 H 5.769702 4.523656 4.687711 6.667671 7.988181 16 17 18 19 20 16 H 0.000000 17 H 2.441958 0.000000 18 H 4.560823 2.171966 0.000000 19 H 4.727551 2.453487 1.778639 0.000000 20 H 5.946733 3.579334 1.764192 1.777456 0.000000 Stoichiometry C8H10BrN Framework group CS[SG(C2BrN),X(C6H10)] Deg. of freedom 29 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 -0.134522 -3.846209 1.247364 2 7 0 0.072172 -3.130771 -0.000000 3 6 0 -0.134522 -3.846209 -1.247364 4 1 0 0.639243 -3.589375 -1.980923 5 1 0 -0.063791 -4.919261 -1.059229 6 1 0 -1.116767 -3.639973 -1.702668 7 6 0 0.041299 -1.741652 -0.000000 8 6 0 0.029696 -1.005350 1.207051 9 6 0 0.029696 0.386613 1.205373 10 6 0 0.032078 1.082372 -0.000000 11 6 0 0.029696 0.386613 -1.205373 12 6 0 0.029696 -1.005350 -1.207051 13 1 0 0.020678 -1.515301 -2.162658 14 1 0 0.023066 0.926602 -2.146418 15 35 0 0.027178 2.997859 -0.000000 16 1 0 0.023066 0.926602 2.146418 17 1 0 0.020678 -1.515301 2.162658 18 1 0 0.639243 -3.589375 1.980923 19 1 0 -1.116767 -3.639973 1.702668 20 1 0 -0.063791 -4.919261 1.059229 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4701867 0.3667344 0.3333123 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A' symmetry. There are 75 symmetry adapted cartesian basis functions of A" symmetry. There are 110 symmetry adapted basis functions of A' symmetry. There are 75 symmetry adapted basis functions of A" symmetry. 185 basis functions, 375 primitive gaussians, 185 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 717.3781567710 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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. NBasis= 185 RedAO= T EigKep= 4.27D-04 NBF= 110 75 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 110 75 Initial guess from the checkpoint file: "/scratch/webmo-13362/475090/Gau-11346.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') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (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(RB3LYP) = -2937.32086458 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 185 NOA= 50 NOB= 50 NVA= 135 NVB= 135 **** Warning!!: The largest alpha MO coefficient is 0.19671892D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.73D-14 2.56D-09 XBig12= 1.97D+02 1.02D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.73D-14 2.56D-09 XBig12= 3.57D+01 1.69D+00. 39 vectors produced by pass 2 Test12= 1.73D-14 2.56D-09 XBig12= 1.02D+00 1.69D-01. 39 vectors produced by pass 3 Test12= 1.73D-14 2.56D-09 XBig12= 7.15D-03 2.16D-02. 39 vectors produced by pass 4 Test12= 1.73D-14 2.56D-09 XBig12= 1.87D-05 1.03D-03. 39 vectors produced by pass 5 Test12= 1.73D-14 2.56D-09 XBig12= 2.70D-08 2.31D-05. 16 vectors produced by pass 6 Test12= 1.73D-14 2.56D-09 XBig12= 2.38D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 1.73D-14 2.56D-09 XBig12= 2.41D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 253 with 39 vectors. Isotropic polarizability for W= 0.000000 109.79 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') (A') (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") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (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 -- -482.89702 -61.85878 -56.38008 -56.37604 -56.37591 Alpha occ. eigenvalues -- -14.35774 -10.23130 -10.22702 -10.22283 -10.22282 Alpha occ. eigenvalues -- -10.19409 -10.19409 -10.18768 -10.18767 -8.57017 Alpha occ. eigenvalues -- -6.52402 -6.51135 -6.51129 -2.63975 -2.63609 Alpha occ. eigenvalues -- -2.63606 -2.62595 -2.62595 -0.95113 -0.85574 Alpha occ. eigenvalues -- -0.78549 -0.75351 -0.72640 -0.72299 -0.65235 Alpha occ. eigenvalues -- -0.60939 -0.57415 -0.52941 -0.48709 -0.46898 Alpha occ. eigenvalues -- -0.45825 -0.45260 -0.42979 -0.42566 -0.41290 Alpha occ. eigenvalues -- -0.40020 -0.38842 -0.37599 -0.35450 -0.34463 Alpha occ. eigenvalues -- -0.31453 -0.27411 -0.26247 -0.25228 -0.19093 Alpha virt. eigenvalues -- -0.00231 0.01178 0.01918 0.08585 0.10336 Alpha virt. eigenvalues -- 0.12011 0.12838 0.15025 0.15473 0.16527 Alpha virt. eigenvalues -- 0.16633 0.17318 0.17363 0.18798 0.21830 Alpha virt. eigenvalues -- 0.24292 0.24413 0.29359 0.29449 0.31906 Alpha virt. eigenvalues -- 0.33066 0.36859 0.42741 0.45245 0.46452 Alpha virt. eigenvalues -- 0.47713 0.47802 0.48848 0.50051 0.50270 Alpha virt. eigenvalues -- 0.51420 0.54335 0.55205 0.55400 0.55726 Alpha virt. eigenvalues -- 0.56480 0.58271 0.59678 0.59928 0.61544 Alpha virt. eigenvalues -- 0.63832 0.65230 0.69156 0.70908 0.72210 Alpha virt. eigenvalues -- 0.72973 0.74201 0.79670 0.79976 0.80133 Alpha virt. eigenvalues -- 0.82402 0.83305 0.83489 0.84885 0.86694 Alpha virt. eigenvalues -- 0.87095 0.87928 0.90941 0.91527 0.93786 Alpha virt. eigenvalues -- 0.96068 0.97216 0.97872 1.01386 1.01866 Alpha virt. eigenvalues -- 1.06005 1.06150 1.11876 1.18090 1.18976 Alpha virt. eigenvalues -- 1.23480 1.25384 1.31199 1.31645 1.34797 Alpha virt. eigenvalues -- 1.37542 1.41046 1.44448 1.47728 1.48804 Alpha virt. eigenvalues -- 1.51499 1.56124 1.57091 1.59224 1.60322 Alpha virt. eigenvalues -- 1.78264 1.78487 1.83585 1.85068 1.87843 Alpha virt. eigenvalues -- 1.93290 1.93777 1.95197 1.95857 1.98507 Alpha virt. eigenvalues -- 2.04642 2.06330 2.09656 2.13524 2.14116 Alpha virt. eigenvalues -- 2.14275 2.15088 2.19400 2.19668 2.24968 Alpha virt. eigenvalues -- 2.27172 2.29263 2.31149 2.31345 2.40427 Alpha virt. eigenvalues -- 2.47424 2.55944 2.56759 2.57671 2.64032 Alpha virt. eigenvalues -- 2.64057 2.66474 2.75533 2.78781 2.79963 Alpha virt. eigenvalues -- 2.90192 2.92253 3.18649 3.38933 4.04193 Alpha virt. eigenvalues -- 4.07829 4.11556 4.14095 4.26115 4.31865 Alpha virt. eigenvalues -- 4.33062 4.41660 4.71109 8.61973 72.80385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967214 0.326934 -0.059951 0.004298 -0.006961 0.001345 2 N 0.326934 6.896668 0.326934 -0.041459 -0.032038 -0.049456 3 C -0.059951 0.326934 4.967214 0.375512 0.375279 0.365794 4 H 0.004298 -0.041459 0.375512 0.576689 -0.025664 -0.051948 5 H -0.006961 -0.032038 0.375279 -0.025664 0.554722 -0.032416 6 H 0.001345 -0.049456 0.365794 -0.051948 -0.032416 0.608871 7 C -0.039957 0.326972 -0.039957 -0.006686 0.003533 -0.002262 8 C -0.011172 -0.072983 0.005977 -0.000220 -0.000144 0.000151 9 C 0.000024 0.005161 -0.000088 0.000003 0.000003 -0.000010 10 C 0.000004 0.000370 0.000004 -0.000009 0.000000 -0.000010 11 C -0.000088 0.005161 0.000024 0.000286 -0.000006 -0.000042 12 C 0.005977 -0.072983 -0.011172 0.004221 0.000461 0.004883 13 H -0.000033 -0.011952 0.008160 0.000362 0.000009 0.000696 14 H 0.000002 -0.000095 -0.000003 -0.000000 -0.000000 -0.000001 15 Br -0.000000 0.000002 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000003 -0.000095 0.000002 0.000000 -0.000000 0.000000 17 H 0.008160 -0.011952 -0.000033 -0.000004 -0.000004 0.000002 18 H 0.375512 -0.041459 0.004298 0.000067 0.000365 -0.000424 19 H 0.365794 -0.049456 0.001345 -0.000424 -0.000181 0.001923 20 H 0.375279 -0.032038 -0.006961 0.000365 0.006829 -0.000181 7 8 9 10 11 12 1 C -0.039957 -0.011172 0.000024 0.000004 -0.000088 0.005977 2 N 0.326972 -0.072983 0.005161 0.000370 0.005161 -0.072983 3 C -0.039957 0.005977 -0.000088 0.000004 0.000024 -0.011172 4 H -0.006686 -0.000220 0.000003 -0.000009 0.000286 0.004221 5 H 0.003533 -0.000144 0.000003 0.000000 -0.000006 0.000461 6 H -0.002262 0.000151 -0.000010 -0.000010 -0.000042 0.004883 7 C 4.487254 0.514258 -0.009971 -0.031228 -0.009971 0.514258 8 C 0.514258 5.050940 0.504594 -0.031141 -0.045427 -0.055183 9 C -0.009971 0.504594 4.943847 0.530860 -0.034859 -0.045427 10 C -0.031228 -0.031141 0.530860 4.777876 0.530860 -0.031141 11 C -0.009971 -0.045427 -0.034859 0.530860 4.943847 0.504594 12 C 0.514258 -0.055183 -0.045427 -0.031141 0.504594 5.050940 13 H -0.039330 0.005484 0.000494 0.004259 -0.040595 0.351221 14 H 0.003494 0.000505 0.005550 -0.041643 0.356365 -0.039007 15 Br 0.000345 0.005510 -0.057857 0.249400 -0.057857 0.005510 16 H 0.003494 -0.039007 0.356365 -0.041643 0.005550 0.000505 17 H -0.039330 0.351221 -0.040595 0.004259 0.000494 0.005484 18 H -0.006686 0.004221 0.000286 -0.000009 0.000003 -0.000220 19 H -0.002262 0.004883 -0.000042 -0.000010 -0.000010 0.000151 20 H 0.003533 0.000461 -0.000006 0.000000 0.000003 -0.000144 13 14 15 16 17 18 1 C -0.000033 0.000002 -0.000000 -0.000003 0.008160 0.375512 2 N -0.011952 -0.000095 0.000002 -0.000095 -0.011952 -0.041459 3 C 0.008160 -0.000003 -0.000000 0.000002 -0.000033 0.004298 4 H 0.000362 -0.000000 0.000000 0.000000 -0.000004 0.000067 5 H 0.000009 -0.000000 -0.000000 -0.000000 -0.000004 0.000365 6 H 0.000696 -0.000001 0.000000 0.000000 0.000002 -0.000424 7 C -0.039330 0.003494 0.000345 0.003494 -0.039330 -0.006686 8 C 0.005484 0.000505 0.005510 -0.039007 0.351221 0.004221 9 C 0.000494 0.005550 -0.057857 0.356365 -0.040595 0.000286 10 C 0.004259 -0.041643 0.249400 -0.041643 0.004259 -0.000009 11 C -0.040595 0.356365 -0.057857 0.005550 0.000494 0.000003 12 C 0.351221 -0.039007 0.005510 0.000505 0.005484 -0.000220 13 H 0.596806 -0.006289 -0.000150 0.000015 -0.000178 -0.000004 14 H -0.006289 0.576355 -0.002408 -0.000179 0.000015 0.000000 15 Br -0.000150 -0.002408 35.014543 -0.002408 -0.000150 0.000000 16 H 0.000015 -0.000179 -0.002408 0.576355 -0.006289 -0.000000 17 H -0.000178 0.000015 -0.000150 -0.006289 0.596806 0.000362 18 H -0.000004 0.000000 0.000000 -0.000000 0.000362 0.576689 19 H 0.000002 0.000000 0.000000 -0.000001 0.000696 -0.051948 20 H -0.000004 -0.000000 -0.000000 -0.000000 0.000009 -0.025664 19 20 1 C 0.365794 0.375279 2 N -0.049456 -0.032038 3 C 0.001345 -0.006961 4 H -0.000424 0.000365 5 H -0.000181 0.006829 6 H 0.001923 -0.000181 7 C -0.002262 0.003533 8 C 0.004883 0.000461 9 C -0.000042 -0.000006 10 C -0.000010 0.000000 11 C -0.000010 0.000003 12 C 0.000151 -0.000144 13 H 0.000002 -0.000004 14 H 0.000000 -0.000000 15 Br 0.000000 -0.000000 16 H -0.000001 -0.000000 17 H 0.000696 0.000009 18 H -0.051948 -0.025664 19 H 0.608871 -0.032416 20 H -0.032416 0.554722 Mulliken charges: 1 1 C -0.312377 2 N -0.472235 3 C -0.312377 4 H 0.164612 5 H 0.156214 6 H 0.153083 7 C 0.370498 8 C -0.192928 9 C -0.158331 10 C 0.078940 11 C -0.158331 12 C -0.192928 13 H 0.131026 14 H 0.147339 15 Br -0.154479 16 H 0.147339 17 H 0.131026 18 H 0.164612 19 H 0.153083 20 H 0.156214 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161532 2 N -0.472235 3 C 0.161532 7 C 0.370498 8 C -0.061902 9 C -0.010992 10 C 0.078940 11 C -0.010992 12 C -0.061902 15 Br -0.154479 APT charges: 1 1 C 0.397869 2 N -0.901782 3 C 0.397869 4 H -0.028648 5 H -0.008619 6 H -0.068669 7 C 0.599952 8 C -0.189003 9 C 0.016866 10 C 0.211734 11 C 0.016866 12 C -0.189003 13 H 0.025802 14 H 0.043161 15 Br -0.287423 16 H 0.043161 17 H 0.025802 18 H -0.028648 19 H -0.068669 20 H -0.008619 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291934 2 N -0.901782 3 C 0.291934 7 C 0.599952 8 C -0.163201 9 C 0.060026 10 C 0.211734 11 C 0.060026 12 C -0.163201 15 Br -0.287423 Electronic spatial extent (au): = 3003.4274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2841 Y= -4.0752 Z= 0.0000 Tot= 4.0851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5193 YY= -63.0466 ZZ= -65.8123 XY= 0.9068 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3932 YY= 5.0795 ZZ= 2.3138 XY= 0.9068 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0192 YYY= 26.5113 ZZZ= 0.0000 XYY= -2.9597 XXY= 30.1268 XXZ= 0.0000 XZZ= 1.0147 YZZ= 21.0435 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.1453 YYYY= -2636.7392 ZZZZ= -467.8521 XXXY= -23.5477 XXXZ= 0.0000 YYYX= -16.0114 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -519.6690 XXZZ= -102.0269 YYZZ= -544.3660 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -10.5626 N-N= 7.173781567710D+02 E-N=-8.415299662663D+03 KE= 2.918024687966D+03 Symmetry A' KE= 2.418931242532D+03 Symmetry A" KE= 4.990934454348D+02 Exact polarizability: 53.438 2.380 172.360 -0.000 0.000 103.568 Approx polarizability: 81.460 0.940 242.778 -0.000 -0.000 173.234 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0246 -0.0121 0.0042 0.0120 1.8682 5.3679 Low frequencies --- 66.6779 71.1738 114.3335 Diagonal vibrational polarizability: 17.5199745 31.1120611 2.4966705 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 -- 66.6778 71.1736 114.3335 Red. masses -- 4.1789 2.6644 1.9552 Frc consts -- 0.0109 0.0080 0.0151 IR Inten -- 3.1407 0.0035 5.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 0.02 0.21 -0.01 0.01 -0.04 -0.01 -0.03 2 7 -0.09 0.02 -0.00 0.00 -0.00 -0.01 0.21 -0.01 -0.00 3 6 0.21 -0.03 -0.02 -0.21 0.01 0.01 -0.04 -0.01 0.03 4 1 0.32 0.03 0.11 -0.23 -0.14 -0.06 -0.31 0.19 -0.18 5 1 0.27 -0.02 0.01 -0.39 0.00 0.02 0.27 -0.00 -0.03 6 1 0.28 -0.12 -0.20 -0.21 0.18 0.09 -0.22 -0.22 0.33 7 6 -0.15 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 8 6 -0.18 0.00 0.00 -0.12 -0.00 -0.00 -0.04 0.00 -0.00 9 6 -0.15 0.00 0.00 -0.12 -0.00 -0.00 -0.08 0.00 -0.00 10 6 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.07 0.00 0.00 11 6 -0.15 0.00 -0.00 0.12 0.00 -0.00 -0.08 0.00 0.00 12 6 -0.18 0.00 -0.00 0.12 0.00 -0.00 -0.04 0.00 0.00 13 1 -0.19 -0.00 -0.00 0.23 0.00 -0.00 -0.06 0.01 0.00 14 1 -0.14 0.00 -0.00 0.23 0.00 -0.00 -0.11 0.00 0.00 15 35 0.08 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 16 1 -0.14 0.00 0.00 -0.23 -0.00 -0.00 -0.11 0.00 -0.00 17 1 -0.19 -0.00 0.00 -0.23 -0.00 -0.00 -0.06 0.01 -0.00 18 1 0.32 0.03 -0.11 0.23 0.14 -0.06 -0.31 0.19 0.18 19 1 0.28 -0.12 0.20 0.21 -0.18 0.09 -0.22 -0.22 -0.33 20 1 0.27 -0.02 -0.01 0.39 -0.00 0.02 0.27 -0.00 0.03 4 5 6 A" A' A" Frequencies -- 160.9496 201.3807 215.2872 Red. masses -- 3.5286 1.8842 1.2704 Frc consts -- 0.0539 0.0450 0.0347 IR Inten -- 0.0342 1.7920 0.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.11 0.02 -0.06 -0.01 0.02 0.01 -0.02 2 7 -0.00 -0.00 0.01 -0.12 -0.01 -0.00 0.00 -0.00 -0.03 3 6 -0.01 -0.17 0.11 0.02 -0.06 0.01 -0.02 -0.01 -0.02 4 1 -0.14 -0.08 -0.00 -0.14 0.22 -0.05 -0.24 0.28 -0.15 5 1 0.24 -0.13 0.21 0.42 -0.04 -0.01 0.39 0.01 -0.08 6 1 -0.10 -0.41 0.19 -0.10 -0.42 0.09 -0.17 -0.32 0.17 7 6 -0.00 -0.00 -0.11 -0.08 -0.01 0.00 0.00 -0.00 0.00 8 6 -0.02 0.02 -0.13 -0.02 0.00 -0.00 -0.02 -0.03 0.02 9 6 -0.02 0.00 -0.14 0.10 0.00 -0.00 -0.03 -0.02 0.06 10 6 0.00 0.00 -0.14 0.14 0.01 0.00 -0.00 0.00 0.07 11 6 0.02 -0.00 -0.14 0.10 0.00 0.00 0.03 0.02 0.06 12 6 0.02 -0.02 -0.13 -0.02 0.00 0.00 0.02 0.03 0.02 13 1 0.02 -0.03 -0.12 -0.09 0.01 -0.00 0.01 0.06 0.01 14 1 0.04 -0.01 -0.15 0.12 -0.00 0.00 0.06 0.05 0.07 15 35 -0.00 0.00 0.08 -0.02 0.03 -0.00 0.00 0.00 -0.02 16 1 -0.04 0.01 -0.15 0.12 -0.00 -0.00 -0.06 -0.05 0.07 17 1 -0.02 0.03 -0.12 -0.09 0.01 0.00 -0.01 -0.06 0.01 18 1 0.14 0.08 -0.00 -0.14 0.22 0.05 0.24 -0.28 -0.15 19 1 0.10 0.41 0.19 -0.10 -0.42 -0.09 0.17 0.32 0.17 20 1 -0.24 0.13 0.21 0.42 -0.04 0.01 -0.39 -0.01 -0.08 7 8 9 A' A" A' Frequencies -- 256.8327 311.9330 338.1952 Red. masses -- 6.6860 2.8281 4.1986 Frc consts -- 0.2598 0.1621 0.2829 IR Inten -- 1.3456 0.0001 4.5537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.23 -0.01 -0.01 0.16 0.01 0.01 0.01 -0.00 2 7 0.03 -0.20 0.00 -0.00 -0.00 -0.08 0.24 -0.03 -0.00 3 6 -0.02 -0.23 0.01 0.01 -0.16 0.01 0.01 0.01 0.00 4 1 0.08 -0.43 0.04 0.12 -0.42 0.04 0.08 -0.21 -0.01 5 1 -0.26 -0.23 0.07 -0.21 -0.14 0.20 -0.31 -0.01 0.01 6 1 0.05 -0.05 -0.07 0.09 -0.08 -0.12 0.07 0.30 0.02 7 6 0.06 -0.16 0.00 0.00 -0.00 -0.10 -0.12 -0.02 -0.00 8 6 0.05 -0.10 -0.03 -0.00 -0.08 -0.04 -0.22 -0.03 -0.00 9 6 -0.05 -0.07 -0.03 0.03 -0.08 0.12 0.08 -0.02 -0.00 10 6 -0.10 0.02 -0.00 -0.00 0.00 0.17 0.31 -0.01 0.00 11 6 -0.05 -0.07 0.03 -0.03 0.08 0.12 0.08 -0.02 0.00 12 6 0.05 -0.10 0.03 0.00 0.08 -0.04 -0.22 -0.03 0.00 13 1 0.11 -0.07 0.01 0.03 0.15 -0.08 -0.34 -0.03 0.01 14 1 -0.05 -0.13 -0.01 -0.04 0.18 0.18 0.05 -0.03 -0.00 15 35 0.01 0.20 -0.00 -0.00 0.00 -0.03 -0.02 0.02 0.00 16 1 -0.05 -0.13 0.01 0.04 -0.18 0.18 0.05 -0.03 0.00 17 1 0.11 -0.07 -0.01 -0.03 -0.15 -0.08 -0.34 -0.03 -0.01 18 1 0.08 -0.43 -0.04 -0.12 0.42 0.04 0.08 -0.21 0.01 19 1 0.05 -0.05 0.07 -0.09 0.08 -0.12 0.07 0.30 -0.02 20 1 -0.26 -0.23 -0.07 0.21 0.14 0.20 -0.31 -0.01 -0.01 10 11 12 A" A' A" Frequencies -- 430.8993 452.8376 483.2816 Red. masses -- 3.1437 2.9587 3.5864 Frc consts -- 0.3439 0.3575 0.4935 IR Inten -- 0.0591 4.0014 3.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 0.17 0.11 0.01 0.15 -0.13 2 7 0.00 -0.00 0.00 -0.04 -0.04 0.00 -0.00 -0.00 -0.16 3 6 0.00 -0.00 0.01 0.01 0.17 -0.11 -0.01 -0.15 -0.13 4 1 0.04 -0.04 0.03 -0.03 0.44 -0.05 -0.02 -0.29 -0.18 5 1 -0.06 -0.01 0.02 0.14 0.13 -0.34 -0.00 -0.12 0.07 6 1 0.03 0.03 -0.03 -0.02 0.17 -0.05 -0.02 -0.25 -0.15 7 6 -0.00 -0.00 -0.01 0.03 -0.09 -0.00 0.00 -0.00 0.16 8 6 0.23 -0.00 -0.01 0.00 -0.12 0.00 0.01 0.07 0.18 9 6 -0.21 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 0.09 -0.02 10 6 -0.00 0.00 0.01 0.01 -0.10 0.00 0.00 0.00 -0.07 11 6 0.21 0.01 0.01 -0.01 -0.13 0.01 0.01 -0.09 -0.02 12 6 -0.23 0.00 -0.01 0.00 -0.12 -0.00 -0.01 -0.07 0.18 13 1 -0.43 0.01 -0.01 -0.06 -0.10 -0.01 -0.01 -0.20 0.25 14 1 0.45 0.02 0.01 -0.05 -0.15 -0.01 0.02 -0.22 -0.09 15 35 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.01 16 1 -0.45 -0.02 0.01 -0.05 -0.15 0.01 -0.02 0.22 -0.09 17 1 0.43 -0.01 -0.01 -0.06 -0.10 0.01 0.01 0.20 0.25 18 1 -0.04 0.04 0.03 -0.03 0.44 0.05 0.02 0.29 -0.18 19 1 -0.03 -0.03 -0.03 -0.02 0.17 0.05 0.02 0.25 -0.15 20 1 0.06 0.01 0.02 0.14 0.13 0.34 0.00 0.12 0.07 13 14 15 A' A' A" Frequencies -- 523.1447 596.2873 647.9973 Red. masses -- 2.5654 4.2584 7.1501 Frc consts -- 0.4137 0.8921 1.7689 IR Inten -- 8.2652 12.9877 0.0313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.04 -0.20 0.00 -0.00 -0.03 2 7 -0.08 -0.00 0.00 -0.03 0.22 -0.00 0.00 -0.00 -0.01 3 6 -0.01 -0.02 -0.00 0.01 0.04 0.20 -0.00 0.00 -0.03 4 1 0.02 -0.01 0.04 0.00 -0.17 0.12 -0.02 0.01 -0.04 5 1 0.00 -0.02 0.02 0.01 0.09 0.46 0.02 0.00 -0.04 6 1 0.01 -0.06 -0.06 -0.00 -0.10 0.15 -0.01 -0.01 -0.02 7 6 0.25 0.00 -0.00 0.01 0.12 -0.00 0.00 0.00 -0.12 8 6 0.02 0.02 -0.00 0.01 -0.09 0.11 -0.00 0.29 -0.20 9 6 -0.11 0.02 -0.00 -0.01 -0.12 0.09 0.00 0.30 0.22 10 6 0.21 0.02 0.00 0.02 -0.20 0.00 -0.00 -0.00 0.11 11 6 -0.11 0.02 0.00 -0.01 -0.12 -0.09 -0.00 -0.30 0.22 12 6 0.02 0.02 0.00 0.01 -0.09 -0.11 0.00 -0.29 -0.20 13 1 -0.40 0.02 0.01 -0.02 -0.24 -0.03 -0.00 -0.16 -0.27 14 1 -0.51 0.02 0.01 -0.05 -0.04 -0.04 -0.00 -0.21 0.27 15 35 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.00 0.00 0.01 16 1 -0.51 0.02 -0.01 -0.05 -0.04 0.04 0.00 0.21 0.27 17 1 -0.40 0.02 -0.01 -0.02 -0.24 0.03 0.00 0.16 -0.27 18 1 0.02 -0.01 -0.04 0.00 -0.17 -0.12 0.02 -0.01 -0.04 19 1 0.01 -0.06 0.06 -0.00 -0.10 -0.15 0.01 0.01 -0.02 20 1 0.00 -0.02 -0.02 0.01 0.09 -0.46 -0.02 -0.00 -0.04 16 17 18 A' A' A" Frequencies -- 720.6106 768.0656 811.0279 Red. masses -- 2.9767 5.3476 1.2515 Frc consts -- 0.9107 1.8587 0.4850 IR Inten -- 0.4305 10.8939 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.09 0.19 -0.00 -0.00 0.00 2 7 0.03 -0.00 0.00 0.04 -0.06 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 -0.09 -0.19 0.00 0.00 0.00 4 1 -0.02 0.01 -0.03 -0.03 -0.02 -0.17 -0.01 0.00 -0.01 5 1 0.02 0.00 -0.03 -0.01 -0.11 -0.27 0.03 0.00 -0.00 6 1 -0.01 0.01 0.02 -0.02 -0.05 -0.16 -0.00 -0.00 0.01 7 6 -0.23 -0.00 -0.00 0.01 0.12 0.00 -0.00 -0.00 -0.00 8 6 0.10 -0.00 0.00 0.00 0.05 0.22 0.09 0.00 -0.00 9 6 -0.15 -0.00 -0.00 0.00 0.08 0.24 0.06 0.00 0.00 10 6 0.23 -0.00 0.00 -0.01 -0.22 -0.00 -0.00 -0.00 -0.00 11 6 -0.15 -0.00 0.00 0.00 0.08 -0.24 -0.06 -0.00 0.00 12 6 0.10 -0.00 -0.00 0.00 0.05 -0.22 -0.09 -0.00 -0.00 13 1 0.61 0.00 -0.01 -0.04 -0.10 -0.15 0.59 0.00 -0.01 14 1 -0.19 -0.00 0.00 -0.01 0.34 -0.09 0.37 0.00 -0.00 15 35 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 16 1 -0.19 -0.00 -0.00 -0.01 0.34 0.09 -0.37 -0.00 -0.00 17 1 0.61 0.00 0.01 -0.04 -0.10 0.15 -0.59 -0.00 -0.01 18 1 -0.02 0.01 0.03 -0.03 -0.02 0.17 0.01 -0.00 -0.01 19 1 -0.01 0.01 -0.02 -0.02 -0.05 0.16 0.00 0.00 0.01 20 1 0.02 0.00 0.03 -0.01 -0.11 0.27 -0.03 -0.00 -0.00 19 20 21 A' A" A' Frequencies -- 826.0835 953.2481 957.6545 Red. masses -- 1.8534 1.3173 1.3412 Frc consts -- 0.7452 0.7052 0.7247 IR Inten -- 53.6965 0.0043 1.0320 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 -0.02 2 7 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 4 1 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 0.03 0.03 5 1 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 6 1 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.01 7 6 0.19 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 8 6 -0.12 0.00 0.00 -0.07 0.00 -0.00 0.07 0.00 0.01 9 6 -0.05 0.00 0.00 0.10 -0.00 0.00 -0.10 0.01 0.01 10 6 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 0.00 11 6 -0.05 0.00 -0.00 -0.10 0.00 0.00 -0.10 0.01 -0.01 12 6 -0.12 0.00 -0.00 0.07 -0.00 -0.00 0.07 0.00 -0.01 13 1 0.54 -0.00 -0.01 -0.37 -0.00 0.00 -0.37 0.01 -0.01 14 1 0.41 0.01 -0.00 0.59 0.00 -0.00 0.59 0.02 -0.01 15 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.41 0.01 0.00 -0.59 -0.00 -0.00 0.59 0.02 0.01 17 1 0.54 -0.00 0.01 0.37 0.00 0.00 -0.37 0.01 0.01 18 1 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.01 0.03 -0.03 19 1 -0.00 -0.02 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.01 20 1 0.04 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 22 23 24 A' A' A" Frequencies -- 970.6517 1011.4147 1091.6014 Red. masses -- 3.0859 4.7245 1.5215 Frc consts -- 1.7130 2.8475 1.0682 IR Inten -- 14.2049 10.2246 26.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.20 0.00 -0.01 0.01 -0.02 -0.13 0.03 2 7 0.04 0.20 0.00 0.00 0.02 0.00 -0.00 0.00 -0.10 3 6 -0.02 -0.04 -0.20 0.00 -0.01 -0.01 0.02 0.13 0.03 4 1 -0.05 -0.31 -0.32 -0.01 0.01 -0.02 -0.01 -0.29 -0.16 5 1 0.01 0.03 0.18 -0.01 -0.02 -0.03 0.05 0.22 0.52 6 1 -0.06 -0.26 -0.17 -0.00 0.03 0.02 -0.06 -0.22 0.02 7 6 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 8 6 0.01 -0.01 -0.06 -0.00 -0.09 0.31 -0.00 -0.00 -0.01 9 6 -0.02 -0.08 -0.09 0.00 -0.04 -0.18 0.00 0.00 -0.00 10 6 0.01 0.01 -0.00 -0.00 0.24 0.00 -0.00 0.00 0.01 11 6 -0.02 -0.08 0.09 0.00 -0.04 0.18 -0.00 -0.00 -0.00 12 6 0.01 -0.01 0.06 -0.00 -0.09 -0.31 0.00 0.00 -0.01 13 1 -0.08 -0.10 0.12 -0.00 0.17 -0.46 -0.01 -0.04 0.01 14 1 0.11 -0.18 0.04 -0.00 0.13 0.27 0.00 0.02 0.01 15 35 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 16 1 0.11 -0.18 -0.04 -0.00 0.13 -0.27 -0.00 -0.02 0.01 17 1 -0.08 -0.10 -0.12 -0.00 0.17 0.46 0.01 0.04 0.01 18 1 -0.05 -0.31 0.32 -0.01 0.01 0.02 0.01 0.29 -0.16 19 1 -0.06 -0.26 0.17 -0.00 0.03 -0.02 0.06 0.22 0.02 20 1 0.01 0.03 -0.18 -0.01 -0.02 0.03 -0.05 -0.22 0.52 25 26 27 A' A" A' Frequencies -- 1104.5851 1154.3149 1154.7095 Red. masses -- 2.6371 1.2363 1.3388 Frc consts -- 1.8957 0.9705 1.0517 IR Inten -- 14.3056 0.6396 32.9605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.10 0.01 -0.00 0.09 -0.00 0.01 2 7 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.09 0.01 0.00 3 6 0.00 0.01 -0.01 0.10 -0.01 -0.00 0.09 -0.00 -0.01 4 1 -0.01 -0.04 -0.04 -0.20 -0.11 -0.35 -0.21 -0.12 -0.38 5 1 0.01 0.02 0.03 -0.20 -0.04 -0.06 -0.20 -0.02 -0.02 6 1 -0.01 -0.03 -0.00 -0.07 0.22 0.46 -0.08 0.19 0.44 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 8 6 0.00 -0.08 0.02 0.00 -0.01 0.01 0.00 0.00 -0.00 9 6 -0.00 0.02 0.15 0.00 0.00 0.01 0.00 0.01 0.01 10 6 0.00 0.29 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 11 6 -0.00 0.02 -0.15 -0.00 -0.00 0.01 0.00 0.01 -0.01 12 6 0.00 -0.08 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.35 0.11 -0.01 0.04 -0.01 -0.02 0.04 -0.02 14 1 -0.00 -0.37 -0.39 0.00 -0.05 -0.02 0.00 0.01 -0.01 15 35 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.37 0.39 -0.00 0.05 -0.02 0.00 0.01 0.01 17 1 0.00 -0.35 -0.11 0.01 -0.04 -0.01 -0.02 0.04 0.02 18 1 -0.01 -0.04 0.04 0.20 0.11 -0.35 -0.21 -0.12 0.38 19 1 -0.01 -0.03 0.00 0.07 -0.22 0.46 -0.08 0.19 -0.44 20 1 0.01 0.02 -0.03 0.20 0.04 -0.06 -0.20 -0.02 0.02 28 29 30 A" A' A' Frequencies -- 1157.6491 1206.6025 1231.9815 Red. masses -- 1.4230 1.6966 1.1425 Frc consts -- 1.1236 1.4553 1.0217 IR Inten -- 0.8304 18.8326 28.7613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 -0.09 -0.05 -0.00 0.00 0.01 2 7 0.00 -0.00 0.04 -0.01 0.03 0.00 0.01 0.01 0.00 3 6 0.01 -0.01 -0.03 0.01 -0.09 0.05 -0.00 0.00 -0.01 4 1 -0.03 -0.04 -0.07 -0.05 0.25 0.11 0.01 -0.02 0.01 5 1 -0.01 -0.01 -0.03 -0.07 -0.19 -0.45 0.00 0.02 0.09 6 1 -0.02 0.01 0.05 0.07 0.25 0.06 -0.00 -0.03 -0.02 7 6 -0.00 -0.00 0.08 0.00 0.17 0.00 0.00 -0.04 0.00 8 6 -0.00 0.08 -0.04 -0.00 0.03 -0.00 -0.00 0.05 0.02 9 6 0.00 -0.06 -0.04 0.00 -0.05 -0.03 0.00 -0.03 0.03 10 6 -0.00 -0.00 0.05 0.00 0.00 -0.00 0.00 -0.03 0.00 11 6 -0.00 0.06 -0.04 0.00 -0.05 0.03 0.00 -0.03 -0.03 12 6 0.00 -0.08 -0.04 -0.00 0.03 0.00 -0.00 0.05 -0.02 13 1 0.00 -0.43 0.15 0.00 -0.06 0.07 -0.00 0.46 -0.24 14 1 0.00 0.48 0.19 -0.00 -0.25 -0.08 -0.00 -0.40 -0.23 15 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.48 0.19 -0.00 -0.25 0.08 -0.00 -0.40 0.23 17 1 -0.00 0.43 0.15 0.00 -0.06 -0.07 -0.00 0.46 0.24 18 1 0.03 0.04 -0.07 -0.05 0.25 -0.11 0.01 -0.02 -0.01 19 1 0.02 -0.01 0.05 0.07 0.25 -0.06 -0.00 -0.03 0.02 20 1 0.01 0.01 -0.03 -0.07 -0.19 0.45 0.00 0.02 -0.09 31 32 33 A" A" A" Frequencies -- 1281.9663 1345.5111 1366.8286 Red. masses -- 3.3154 1.8244 3.0971 Frc consts -- 3.2103 1.9461 3.4091 IR Inten -- 45.1175 2.7266 1.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.15 -0.00 -0.00 0.02 -0.01 0.01 0.09 2 7 -0.00 -0.00 0.27 0.00 0.00 -0.03 -0.00 -0.00 -0.19 3 6 -0.01 -0.01 -0.15 0.00 0.00 0.02 0.01 -0.01 0.09 4 1 0.02 -0.20 -0.16 -0.01 -0.00 0.01 -0.05 0.14 0.07 5 1 -0.03 0.05 0.21 0.00 -0.02 -0.11 -0.02 -0.05 -0.14 6 1 -0.09 -0.22 -0.04 0.01 0.02 0.00 0.07 0.15 0.02 7 6 -0.00 -0.00 0.21 -0.00 -0.00 0.04 0.00 0.00 0.21 8 6 0.00 -0.06 -0.08 0.00 -0.07 -0.07 0.00 -0.09 -0.04 9 6 -0.00 0.05 -0.05 0.00 0.02 -0.05 0.00 0.16 -0.08 10 6 0.00 -0.00 0.08 -0.00 -0.00 0.22 -0.00 -0.00 0.06 11 6 0.00 -0.05 -0.05 -0.00 -0.02 -0.05 -0.00 -0.16 -0.08 12 6 -0.00 0.06 -0.08 -0.00 0.07 -0.07 -0.00 0.09 -0.04 13 1 -0.00 0.39 -0.27 0.00 -0.41 0.19 -0.00 0.27 -0.14 14 1 0.00 -0.04 -0.05 0.00 -0.42 -0.28 0.00 0.42 0.25 15 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.04 -0.05 -0.00 0.42 -0.28 -0.00 -0.42 0.25 17 1 0.00 -0.39 -0.27 -0.00 0.41 0.19 0.00 -0.27 -0.14 18 1 -0.02 0.20 -0.16 0.01 0.00 0.01 0.05 -0.14 0.07 19 1 0.09 0.22 -0.04 -0.01 -0.02 0.00 -0.07 -0.15 0.02 20 1 0.03 -0.05 0.21 -0.00 0.02 -0.11 0.02 0.05 -0.14 34 35 36 A' A" A" Frequencies -- 1390.1872 1459.5816 1478.6015 Red. masses -- 3.4852 2.0267 1.3846 Frc consts -- 3.9685 2.5439 1.7835 IR Inten -- 186.6692 0.0049 1.3920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.03 0.00 0.04 -0.01 0.01 0.04 -0.07 2 7 0.03 0.31 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.01 3 6 -0.03 -0.12 -0.03 -0.00 -0.04 -0.01 -0.01 -0.04 -0.07 4 1 -0.03 0.31 0.14 0.02 0.27 0.13 0.15 0.24 0.22 5 1 0.07 -0.10 -0.05 0.07 0.03 0.31 0.08 0.07 0.40 6 1 0.08 0.32 -0.04 0.01 0.28 0.11 -0.09 0.24 0.25 7 6 0.00 -0.22 0.00 0.00 0.00 0.11 -0.00 0.00 -0.05 8 6 0.00 -0.08 -0.05 -0.00 0.13 -0.01 0.00 -0.07 0.00 9 6 -0.00 0.04 0.06 0.00 -0.11 -0.03 -0.00 0.06 0.01 10 6 -0.00 0.03 0.00 -0.00 -0.00 0.09 0.00 0.00 -0.03 11 6 -0.00 0.04 -0.06 -0.00 0.11 -0.03 0.00 -0.06 0.01 12 6 0.00 -0.08 0.05 0.00 -0.13 -0.01 -0.00 0.07 0.00 13 1 0.00 0.24 -0.13 0.00 0.24 -0.23 0.00 -0.17 0.14 14 1 0.00 0.28 0.06 -0.00 -0.16 -0.20 0.00 0.06 0.08 15 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.28 -0.06 0.00 0.16 -0.20 -0.00 -0.06 0.08 17 1 0.00 0.24 0.13 -0.00 -0.24 -0.23 -0.00 0.17 0.14 18 1 -0.03 0.31 -0.14 -0.02 -0.27 0.13 -0.15 -0.24 0.22 19 1 0.08 0.32 0.04 -0.01 -0.28 0.11 0.09 -0.24 0.25 20 1 0.07 -0.10 0.05 -0.07 -0.03 0.31 -0.08 -0.07 0.40 37 38 39 A" A' A' Frequencies -- 1511.7539 1512.0021 1518.7798 Red. masses -- 1.0447 1.2414 1.0642 Frc consts -- 1.4067 1.6722 1.4463 IR Inten -- 2.6418 42.9984 13.5497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.01 -0.03 0.07 -0.04 0.01 -0.02 2 7 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.01 0.00 0.00 3 6 -0.04 -0.00 0.01 -0.01 -0.03 -0.07 -0.04 0.01 0.02 4 1 0.01 -0.34 -0.09 0.18 0.16 0.23 -0.02 -0.37 -0.12 5 1 0.49 0.02 -0.07 0.13 0.06 0.36 0.48 0.01 -0.14 6 1 0.06 0.35 0.00 -0.10 0.26 0.29 0.07 0.30 -0.04 7 6 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.04 0.03 0.00 0.01 0.01 9 6 -0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.01 10 6 0.00 -0.00 -0.01 -0.00 -0.03 0.00 -0.00 -0.01 0.00 11 6 0.00 -0.00 0.00 0.00 0.02 0.03 0.00 0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.04 -0.03 0.00 0.01 -0.01 13 1 -0.02 0.01 -0.01 0.00 -0.20 0.10 -0.02 -0.03 0.01 14 1 0.00 -0.00 0.00 -0.00 -0.13 -0.05 0.00 -0.05 -0.02 15 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 -0.13 0.05 0.00 -0.05 0.02 17 1 0.02 -0.01 -0.01 0.00 -0.20 -0.10 -0.02 -0.03 -0.01 18 1 -0.01 0.34 -0.09 0.18 0.16 -0.23 -0.02 -0.37 0.12 19 1 -0.06 -0.35 0.00 -0.10 0.26 -0.29 0.07 0.30 0.04 20 1 -0.49 -0.02 -0.07 0.13 0.06 -0.36 0.48 0.01 0.14 40 41 42 A" A' A' Frequencies -- 1543.9446 1553.4461 1561.4184 Red. masses -- 1.0647 1.8000 1.1836 Frc consts -- 1.4954 2.5593 1.7001 IR Inten -- 4.3038 69.0779 172.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.01 0.00 0.03 0.01 -0.03 -0.01 2 7 0.00 0.00 -0.03 -0.01 -0.05 -0.00 -0.00 -0.07 -0.00 3 6 -0.01 0.03 -0.02 -0.01 0.00 -0.03 0.01 -0.03 0.01 4 1 0.34 -0.21 0.28 0.24 -0.13 0.19 -0.28 0.22 -0.21 5 1 0.01 -0.02 -0.23 0.13 0.01 0.00 0.06 0.05 0.37 6 1 -0.21 -0.16 0.37 -0.14 0.06 0.30 0.17 0.25 -0.26 7 6 -0.00 -0.00 0.01 0.00 0.12 0.00 -0.00 0.06 0.00 8 6 0.00 0.02 0.01 0.00 -0.02 -0.06 0.00 0.00 -0.01 9 6 -0.00 -0.01 -0.01 -0.00 -0.10 0.08 -0.00 -0.04 0.02 10 6 -0.00 -0.00 0.02 -0.00 0.10 0.00 -0.00 0.03 -0.00 11 6 0.00 0.01 -0.01 -0.00 -0.10 -0.08 -0.00 -0.04 -0.02 12 6 -0.00 -0.02 0.01 0.00 -0.02 0.06 0.00 0.00 0.01 13 1 -0.00 0.06 -0.04 -0.00 0.31 -0.11 -0.00 0.06 -0.02 14 1 -0.00 0.00 -0.01 0.00 0.31 0.15 0.00 0.09 0.05 15 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.01 0.00 0.31 -0.15 0.00 0.09 -0.05 17 1 0.00 -0.06 -0.04 -0.00 0.31 0.11 -0.00 0.06 0.02 18 1 -0.34 0.21 0.28 0.24 -0.13 -0.19 -0.28 0.22 0.21 19 1 0.21 0.16 0.37 -0.14 0.06 -0.30 0.17 0.25 0.26 20 1 -0.01 0.02 -0.23 0.13 0.01 -0.00 0.06 0.05 -0.37 43 44 45 A" A' A" Frequencies -- 1613.8915 1659.2699 2994.0627 Red. masses -- 6.6234 5.3197 1.0505 Frc consts -- 10.1644 8.6292 5.5485 IR Inten -- 3.2910 88.7143 76.6595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.00 0.01 -0.02 0.03 -0.00 -0.03 2 7 -0.00 -0.00 0.08 0.01 0.06 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.01 -0.02 -0.00 0.01 0.02 -0.03 0.00 -0.03 4 1 -0.04 -0.03 -0.06 -0.05 -0.04 -0.04 -0.16 -0.05 0.13 5 1 0.04 0.03 0.08 -0.04 -0.01 -0.12 -0.02 0.16 -0.03 6 1 0.02 0.02 -0.06 0.03 -0.10 -0.09 0.59 -0.13 0.25 7 6 -0.00 0.00 -0.36 0.00 -0.25 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.09 0.21 -0.00 0.29 0.07 -0.00 -0.00 0.00 9 6 0.00 0.11 -0.23 0.00 -0.25 0.06 -0.00 -0.00 0.00 10 6 0.00 0.00 0.36 -0.00 0.12 -0.00 -0.00 0.00 -0.00 11 6 -0.00 -0.11 -0.23 0.00 -0.25 -0.06 0.00 0.00 0.00 12 6 0.00 -0.09 0.21 -0.00 0.29 -0.07 0.00 0.00 0.00 13 1 -0.00 0.35 -0.02 0.00 -0.33 0.26 -0.00 -0.01 -0.01 14 1 0.00 0.32 -0.00 0.00 0.21 0.20 0.00 -0.00 0.00 15 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.32 -0.00 0.00 0.21 -0.20 -0.00 0.00 0.00 17 1 0.00 -0.35 -0.02 0.00 -0.33 -0.26 0.00 0.01 -0.01 18 1 0.04 0.03 -0.06 -0.05 -0.04 0.04 0.16 0.05 0.13 19 1 -0.02 -0.02 -0.06 0.03 -0.10 0.09 -0.59 0.13 0.25 20 1 -0.04 -0.03 0.08 -0.04 -0.01 0.12 0.02 -0.16 -0.03 46 47 48 A' A" A' Frequencies -- 3002.2074 3069.7637 3071.1619 Red. masses -- 1.0550 1.0880 1.0898 Frc consts -- 5.6026 6.0410 6.0561 IR Inten -- 84.3972 16.2923 58.3577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.06 -0.00 0.02 -0.05 0.00 -0.03 2 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 -0.03 -0.06 0.00 0.02 -0.05 0.00 0.03 4 1 -0.15 -0.04 0.13 0.45 0.17 -0.43 0.46 0.17 -0.43 5 1 -0.02 0.14 -0.03 -0.00 -0.15 0.03 -0.00 -0.14 0.03 6 1 0.59 -0.13 0.26 0.20 -0.05 0.10 0.18 -0.05 0.09 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.02 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.02 18 1 -0.15 -0.04 -0.13 -0.45 -0.17 -0.43 0.46 0.17 0.43 19 1 0.59 -0.13 -0.26 -0.20 0.05 0.10 0.18 -0.05 -0.09 20 1 -0.02 0.14 0.03 0.00 0.15 0.03 -0.00 -0.14 -0.03 49 50 51 A" A' A' Frequencies -- 3140.4592 3152.3934 3213.1276 Red. masses -- 1.0980 1.0952 1.0885 Frc consts -- 6.3800 6.4127 6.6214 IR Inten -- 2.3836 44.0141 7.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 -0.00 -0.06 -0.02 -0.00 -0.00 -0.00 2 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.06 0.02 -0.00 -0.06 0.02 -0.00 -0.00 0.00 4 1 0.14 0.04 -0.12 0.12 0.04 -0.11 0.01 0.00 -0.01 5 1 -0.05 0.66 -0.13 -0.05 0.67 -0.13 -0.00 0.01 -0.00 6 1 -0.08 0.01 -0.03 -0.08 0.01 -0.03 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.05 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 13 1 0.00 0.01 0.02 0.00 0.01 0.01 -0.00 -0.14 -0.26 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.32 0.56 15 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.32 -0.56 17 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.14 0.26 18 1 -0.14 -0.04 -0.12 0.12 0.04 0.11 0.01 0.00 0.01 19 1 0.08 -0.01 -0.03 -0.08 0.01 0.03 -0.00 0.00 0.00 20 1 0.05 -0.66 -0.13 -0.05 0.67 0.13 -0.00 0.01 0.00 52 53 54 A" A" A' Frequencies -- 3213.8760 3233.8445 3234.8842 Red. masses -- 1.0892 1.0917 1.0923 Frc consts -- 6.6283 6.7262 6.7347 IR Inten -- 0.9288 16.4718 6.2274 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 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.02 5 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.01 0.02 0.00 0.03 -0.05 -0.00 -0.03 0.05 9 6 0.00 -0.03 -0.05 0.00 -0.01 -0.02 -0.00 0.01 0.02 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.03 -0.05 -0.00 0.01 -0.02 -0.00 0.01 -0.02 12 6 0.00 0.01 0.02 -0.00 -0.03 -0.05 -0.00 -0.03 -0.05 13 1 -0.00 -0.12 -0.23 0.01 0.31 0.57 0.01 0.31 0.56 14 1 0.00 -0.32 0.57 0.00 -0.13 0.22 0.00 -0.15 0.25 15 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.32 0.57 -0.00 0.13 0.22 0.00 -0.15 -0.25 17 1 0.00 0.12 -0.23 -0.01 -0.31 0.57 0.01 0.31 -0.56 18 1 -0.01 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.01 -0.02 19 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 20 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 35 and mass 78.91834 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 198.99966 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 520.070353 4921.111996 5414.565393 X 0.013613 -0.000000 0.999907 Y 0.999907 -0.000000 -0.013613 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16654 0.01760 0.01600 Rotational constants (GHZ): 3.47019 0.36673 0.33331 Zero-point vibrational energy 431339.7 (Joules/Mol) 103.09267 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.93 102.40 164.50 231.57 289.74 (Kelvin) 309.75 369.53 448.80 486.59 619.97 651.53 695.33 752.69 857.92 932.32 1036.80 1105.08 1166.89 1188.55 1371.51 1377.85 1396.55 1455.20 1570.57 1589.25 1660.80 1661.37 1665.60 1736.03 1772.55 1844.46 1935.89 1966.56 2000.17 2100.01 2127.38 2175.08 2175.43 2185.19 2221.39 2235.06 2246.53 2322.03 2387.32 4307.79 4319.51 4416.71 4418.72 4518.42 4535.59 4622.97 4624.05 4652.78 4654.28 Zero-point correction= 0.164289 (Hartree/Particle) Thermal correction to Energy= 0.174406 Thermal correction to Enthalpy= 0.175350 Thermal correction to Gibbs Free Energy= 0.127412 Sum of electronic and zero-point Energies= -2937.156576 Sum of electronic and thermal Energies= -2937.146459 Sum of electronic and thermal Enthalpies= -2937.145514 Sum of electronic and thermal Free Energies= -2937.193453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.441 36.798 100.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.769 Rotational 0.889 2.981 31.006 Vibrational 107.664 30.836 28.120 Vibration 1 0.598 1.970 4.249 Vibration 2 0.598 1.968 4.121 Vibration 3 0.607 1.938 3.194 Vibration 4 0.622 1.890 2.539 Vibration 5 0.638 1.838 2.120 Vibration 6 0.645 1.818 1.998 Vibration 7 0.666 1.751 1.683 Vibration 8 0.700 1.651 1.352 Vibration 9 0.719 1.599 1.221 Vibration 10 0.792 1.403 0.856 Vibration 11 0.811 1.355 0.787 Vibration 12 0.839 1.287 0.701 Vibration 13 0.878 1.199 0.603 Vibration 14 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.248124D-58 -58.605331 -134.943761 Total V=0 0.916491D+17 16.962128 39.056743 Vib (Bot) 0.168751D-72 -72.772753 -167.565457 Vib (Bot) 1 0.309448D+01 0.490588 1.129621 Vib (Bot) 2 0.289727D+01 0.461990 1.063770 Vib (Bot) 3 0.178967D+01 0.252773 0.582032 Vib (Bot) 4 0.125571D+01 0.098890 0.227702 Vib (Bot) 5 0.989616D+00 -0.004533 -0.010438 Vib (Bot) 6 0.920587D+00 -0.035935 -0.082744 Vib (Bot) 7 0.757429D+00 -0.120658 -0.277826 Vib (Bot) 8 0.605515D+00 -0.217875 -0.501676 Vib (Bot) 9 0.549671D+00 -0.259897 -0.598435 Vib (Bot) 10 0.404076D+00 -0.393537 -0.906152 Vib (Bot) 11 0.377821D+00 -0.422714 -0.973335 Vib (Bot) 12 0.345089D+00 -0.462069 -1.063954 Vib (Bot) 13 0.307654D+00 -0.511937 -1.178779 Vib (Bot) 14 0.251371D+00 -0.599685 -1.380825 Vib (V=0) 0.623312D+03 2.794706 6.435047 Vib (V=0) 1 0.363462D+01 0.560459 1.290504 Vib (V=0) 2 0.344010D+01 0.536571 1.235501 Vib (V=0) 3 0.235820D+01 0.372581 0.857901 Vib (V=0) 4 0.185160D+01 0.267546 0.616047 Vib (V=0) 5 0.160876D+01 0.206490 0.475461 Vib (V=0) 6 0.154761D+01 0.189661 0.436710 Vib (V=0) 7 0.140758D+01 0.148473 0.341871 Vib (V=0) 8 0.128527D+01 0.108994 0.250968 Vib (V=0) 9 0.124306D+01 0.094492 0.217576 Vib (V=0) 10 0.114287D+01 0.057996 0.133540 Vib (V=0) 11 0.112670D+01 0.051807 0.119290 Vib (V=0) 12 0.110752D+01 0.044353 0.102127 Vib (V=0) 13 0.108707D+01 0.036257 0.083486 Vib (V=0) 14 0.105963D+01 0.025155 0.057921 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110340D+09 8.042732 18.519076 Rotational 0.133257D+07 6.124690 14.102620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004734 0.000000325 -0.000011009 2 7 -0.000011062 -0.000019501 0.000007526 3 6 0.000011978 0.000000325 -0.000000360 4 1 -0.000003160 -0.000000180 -0.000006910 5 1 -0.000000312 -0.000001124 -0.000004687 6 1 -0.000005069 -0.000001089 -0.000003201 7 6 -0.000004853 0.000018681 0.000003301 8 6 -0.000009488 -0.000001708 0.000005461 9 6 -0.000000041 0.000001838 -0.000001420 10 6 0.000005801 -0.000001915 -0.000003946 11 6 0.000001305 0.000001838 0.000000559 12 6 -0.000008563 -0.000001708 0.000006820 13 1 -0.000002795 0.000006439 -0.000004237 14 1 0.000002528 -0.000000296 -0.000001048 15 35 0.000003553 -0.000005677 -0.000002417 16 1 0.000001903 -0.000000296 -0.000001966 17 1 0.000002915 0.000006439 0.000004156 18 1 0.000005267 -0.000000180 0.000005477 19 1 0.000001116 -0.000001089 0.000005891 20 1 0.000004245 -0.000001124 0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019501 RMS 0.000005739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026630 RMS 0.000005159 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 --- 0.00085 0.00157 0.00472 0.01200 0.01437 Eigenvalues --- 0.01710 0.01849 0.02109 0.02314 0.02574 Eigenvalues --- 0.02784 0.02838 0.02917 0.06457 0.06521 Eigenvalues --- 0.06584 0.06655 0.11448 0.11875 0.12040 Eigenvalues --- 0.12964 0.13012 0.13615 0.14504 0.16578 Eigenvalues --- 0.17255 0.17360 0.18277 0.18663 0.18705 Eigenvalues --- 0.19813 0.21047 0.23368 0.23836 0.28905 Eigenvalues --- 0.31867 0.31877 0.33207 0.33231 0.34718 Eigenvalues --- 0.35393 0.35516 0.36208 0.36430 0.36637 Eigenvalues --- 0.37198 0.37624 0.40012 0.40282 0.45228 Eigenvalues --- 0.46831 0.50098 0.50215 0.52887 Angle between quadratic step and forces= 80.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053033 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 3.74D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74531 -0.00000 0.00000 0.00007 0.00007 2.74537 R2 2.07249 -0.00001 0.00000 -0.00005 -0.00005 2.07244 R3 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 R4 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 R5 2.74531 -0.00000 0.00000 0.00007 0.00007 2.74537 R6 2.62570 0.00002 0.00000 0.00015 0.00015 2.62586 R7 2.07249 -0.00001 0.00000 -0.00005 -0.00005 2.07244 R8 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 R9 2.08268 -0.00000 0.00000 0.00000 0.00000 2.08268 R10 2.67197 0.00000 0.00000 -0.00002 -0.00002 2.67195 R11 2.67197 0.00000 0.00000 -0.00002 -0.00002 2.67195 R12 2.63043 -0.00001 0.00000 -0.00001 -0.00001 2.63042 R13 2.04695 -0.00001 0.00000 -0.00002 -0.00002 2.04693 R14 2.63005 -0.00000 0.00000 -0.00001 -0.00001 2.63004 R15 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R16 2.63005 -0.00000 0.00000 -0.00001 -0.00001 2.63004 R17 3.61976 -0.00001 0.00000 -0.00003 -0.00003 3.61972 R18 2.63043 -0.00001 0.00000 -0.00001 -0.00001 2.63042 R19 2.05033 -0.00000 0.00000 -0.00000 -0.00000 2.05033 R20 2.04695 -0.00001 0.00000 -0.00002 -0.00002 2.04693 A1 1.93756 -0.00000 0.00000 -0.00009 -0.00009 1.93747 A2 1.97074 -0.00000 0.00000 0.00004 0.00004 1.97077 A3 1.90378 -0.00000 0.00000 -0.00005 -0.00005 1.90374 A4 1.88457 0.00001 0.00000 0.00007 0.00007 1.88464 A5 1.87521 0.00000 0.00000 -0.00002 -0.00002 1.87520 A6 1.88900 0.00000 0.00000 0.00005 0.00005 1.88905 A7 2.06515 -0.00003 0.00000 -0.00044 -0.00044 2.06471 A8 2.08195 0.00001 0.00000 -0.00015 -0.00015 2.08180 A9 2.08195 0.00001 0.00000 -0.00015 -0.00015 2.08180 A10 1.93756 -0.00000 0.00000 -0.00009 -0.00009 1.93747 A11 1.90378 -0.00000 0.00000 -0.00005 -0.00005 1.90374 A12 1.97074 -0.00000 0.00000 0.00004 0.00004 1.97077 A13 1.87521 0.00000 0.00000 -0.00002 -0.00002 1.87520 A14 1.88457 0.00001 0.00000 0.00007 0.00007 1.88464 A15 1.88900 0.00000 0.00000 0.00005 0.00005 1.88905 A16 2.11858 0.00000 0.00000 0.00001 0.00001 2.11859 A17 2.11858 0.00000 0.00000 0.00001 0.00001 2.11859 A18 2.04600 -0.00000 0.00000 -0.00002 -0.00002 2.04598 A19 2.11731 0.00000 0.00000 0.00002 0.00002 2.11733 A20 2.10369 -0.00000 0.00000 0.00000 0.00000 2.10370 A21 2.06218 -0.00000 0.00000 -0.00002 -0.00002 2.06216 A22 2.09550 -0.00000 0.00000 -0.00002 -0.00002 2.09548 A23 2.09053 -0.00000 0.00000 -0.00001 -0.00001 2.09052 A24 2.09715 0.00000 0.00000 0.00003 0.00003 2.09718 A25 2.09459 0.00000 0.00000 0.00002 0.00002 2.09461 A26 2.09429 -0.00000 0.00000 -0.00001 -0.00001 2.09428 A27 2.09429 -0.00000 0.00000 -0.00001 -0.00001 2.09428 A28 2.09550 -0.00000 0.00000 -0.00002 -0.00002 2.09548 A29 2.09715 0.00000 0.00000 0.00003 0.00003 2.09718 A30 2.09053 -0.00000 0.00000 -0.00001 -0.00001 2.09052 A31 2.11731 0.00000 0.00000 0.00002 0.00002 2.11733 A32 2.10369 -0.00000 0.00000 0.00000 0.00000 2.10370 A33 2.06218 -0.00000 0.00000 -0.00002 -0.00002 2.06216 D1 2.42546 -0.00000 0.00000 0.00188 0.00188 2.42734 D2 -1.06584 -0.00000 0.00000 -0.00044 -0.00044 -1.06628 D3 -1.73849 0.00000 0.00000 0.00193 0.00193 -1.73656 D4 1.05339 -0.00000 0.00000 -0.00039 -0.00039 1.05300 D5 0.36241 -0.00000 0.00000 0.00198 0.00198 0.36439 D6 -3.12890 -0.00000 0.00000 -0.00034 -0.00034 -3.12924 D7 -2.42546 0.00000 0.00000 -0.00188 -0.00188 -2.42734 D8 -0.36241 0.00000 0.00000 -0.00198 -0.00198 -0.36439 D9 1.73849 -0.00000 0.00000 -0.00193 -0.00193 1.73656 D10 1.06584 0.00000 0.00000 0.00044 0.00044 1.06628 D11 3.12890 0.00000 0.00000 0.00034 0.00034 3.12924 D12 -1.05339 0.00000 0.00000 0.00039 0.00039 -1.05300 D13 0.18049 0.00000 0.00000 0.00126 0.00126 0.18176 D14 -2.96899 0.00001 0.00000 0.00114 0.00114 -2.96784 D15 2.96899 -0.00001 0.00000 -0.00114 -0.00114 2.96784 D16 -0.18049 -0.00000 0.00000 -0.00126 -0.00126 -0.18176 D17 3.11558 -0.00000 0.00000 -0.00020 -0.00020 3.11537 D18 -0.02585 -0.00000 0.00000 -0.00032 -0.00032 -0.02617 D19 -0.01844 -0.00000 0.00000 -0.00009 -0.00009 -0.01853 D20 3.12331 -0.00000 0.00000 -0.00020 -0.00020 3.12311 D21 -3.11558 0.00000 0.00000 0.00020 0.00020 -3.11537 D22 0.02585 0.00000 0.00000 0.00032 0.00032 0.02617 D23 0.01844 0.00000 0.00000 0.00009 0.00009 0.01853 D24 -3.12331 0.00000 0.00000 0.00020 0.00020 -3.12311 D25 0.00763 -0.00000 0.00000 0.00000 0.00000 0.00763 D26 -3.13903 -0.00000 0.00000 -0.00001 -0.00001 -3.13904 D27 -3.13413 0.00000 0.00000 0.00012 0.00012 -3.13401 D28 0.00240 0.00000 0.00000 0.00010 0.00010 0.00250 D29 0.00395 0.00000 0.00000 0.00009 0.00009 0.00404 D30 3.13864 0.00000 0.00000 0.00011 0.00011 3.13875 D31 -3.13255 0.00000 0.00000 0.00010 0.00010 -3.13245 D32 0.00213 0.00000 0.00000 0.00013 0.00013 0.00226 D33 -0.00395 -0.00000 0.00000 -0.00009 -0.00009 -0.00404 D34 3.13255 -0.00000 0.00000 -0.00010 -0.00010 3.13245 D35 -3.13864 -0.00000 0.00000 -0.00011 -0.00011 -3.13875 D36 -0.00213 -0.00000 0.00000 -0.00013 -0.00013 -0.00226 D37 -0.00763 0.00000 0.00000 -0.00000 -0.00000 -0.00763 D38 3.13413 -0.00000 0.00000 -0.00012 -0.00012 3.13401 D39 3.13903 0.00000 0.00000 0.00001 0.00001 3.13904 D40 -0.00240 -0.00000 0.00000 -0.00010 -0.00010 -0.00250 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002108 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-2.361033D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4528 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0917 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1021 -DE/DX = 0.0 ! ! R10 R(7,8) 1.4139 -DE/DX = 0.0 ! ! R11 R(7,12) 1.4139 -DE/DX = 0.0 ! ! R12 R(8,9) 1.392 -DE/DX = 0.0 ! ! R13 R(8,17) 1.0832 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3918 -DE/DX = 0.0 ! ! R15 R(9,16) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3918 -DE/DX = 0.0 ! ! R17 R(10,15) 1.9155 -DE/DX = 0.0 ! ! R18 R(11,12) 1.392 -DE/DX = 0.0 ! ! R19 R(11,14) 1.085 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,18) 111.0087 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.9169 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0762 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.982 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.4409 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.2347 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2991 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.2786 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.2786 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.0087 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.0762 -DE/DX = 0.0 ! ! A12 A(2,3,6) 112.9169 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.4409 -DE/DX = 0.0 ! ! A14 A(4,3,6) 107.982 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.2347 -DE/DX = 0.0 ! ! A16 A(2,7,8) 121.3861 -DE/DX = 0.0 ! ! A17 A(2,7,12) 121.3861 -DE/DX = 0.0 ! ! A18 A(8,7,12) 117.2262 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.3141 -DE/DX = 0.0 ! ! A20 A(7,8,17) 120.533 -DE/DX = 0.0 ! ! A21 A(9,8,17) 118.1529 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.0621 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.7779 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.1594 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.0123 -DE/DX = 0.0 ! ! A26 A(9,10,15) 119.9933 -DE/DX = 0.0 ! ! A27 A(11,10,15) 119.9933 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.0621 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.1594 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.7779 -DE/DX = 0.0 ! ! A31 A(7,12,11) 121.3141 -DE/DX = 0.0 ! ! A32 A(7,12,13) 120.533 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.1529 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 139.0765 -DE/DX = 0.0 ! ! D2 D(18,1,2,7) -61.0936 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -99.4974 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 60.3325 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 20.878 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) -179.2921 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -139.0765 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -20.878 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 99.4974 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 61.0936 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 179.2921 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -60.3325 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 10.4138 -DE/DX = 0.0 ! ! D14 D(1,2,7,12) -170.045 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 170.045 -DE/DX = 0.0 ! ! D16 D(3,2,7,12) -10.4138 -DE/DX = 0.0 ! ! D17 D(2,7,8,9) 178.4978 -DE/DX = 0.0 ! ! D18 D(2,7,8,17) -1.4994 -DE/DX = 0.0 ! ! D19 D(12,7,8,9) -1.0618 -DE/DX = 0.0 ! ! D20 D(12,7,8,17) 178.9411 -DE/DX = 0.0 ! ! D21 D(2,7,12,11) -178.4978 -DE/DX = 0.0 ! ! D22 D(2,7,12,13) 1.4994 -DE/DX = 0.0 ! ! D23 D(8,7,12,11) 1.0618 -DE/DX = 0.0 ! ! D24 D(8,7,12,13) -178.9411 -DE/DX = 0.0 ! ! D25 D(7,8,9,10) 0.4372 -DE/DX = 0.0 ! ! D26 D(7,8,9,16) -179.8539 -DE/DX = 0.0 ! ! D27 D(17,8,9,10) -179.5655 -DE/DX = 0.0 ! ! D28 D(17,8,9,16) 0.1433 -DE/DX = 0.0 ! ! D29 D(8,9,10,11) 0.2315 -DE/DX = 0.0 ! ! D30 D(8,9,10,15) 179.8372 -DE/DX = 0.0 ! ! D31 D(16,9,10,11) -179.4762 -DE/DX = 0.0 ! ! D32 D(16,9,10,15) 0.1294 -DE/DX = 0.0 ! ! D33 D(9,10,11,12) -0.2315 -DE/DX = 0.0 ! ! D34 D(9,10,11,14) 179.4762 -DE/DX = 0.0 ! ! D35 D(15,10,11,12) -179.8372 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) -0.1294 -DE/DX = 0.0 ! ! D37 D(10,11,12,7) -0.4372 -DE/DX = 0.0 ! ! D38 D(10,11,12,13) 179.5655 -DE/DX = 0.0 ! ! D39 D(14,11,12,7) 179.8539 -DE/DX = 0.0 ! ! D40 D(14,11,12,13) -0.1433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160720D+01 0.408510D+01 0.136264D+02 x 0.113532D+01 0.288570D+01 0.962567D+01 y -0.835211D+00 -0.212289D+01 -0.708122D+01 z -0.772372D+00 -0.196317D+01 -0.654844D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109789D+03 0.162690D+02 0.181017D+02 aniso 0.103493D+03 0.153361D+02 0.170638D+02 xx 0.124986D+03 0.185210D+02 0.206074D+02 yx -0.457163D+02 -0.677445D+01 -0.753760D+01 yy 0.908987D+02 0.134698D+02 0.149872D+02 zx -0.145711D+02 -0.215921D+01 -0.240245D+01 zy 0.311012D+02 0.460873D+01 0.512790D+01 zz 0.113481D+03 0.168161D+02 0.187104D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09090462 0.04087562 0.07123267 7 2.07903724 1.00784676 -1.30463761 6 4.42056712 1.40899350 0.07123267 1 5.33362349 3.17487298 -0.51461724 1 4.00072815 1.56835919 2.08480438 1 5.78916796 -0.13924480 -0.18847831 6 2.14890167 0.77746356 -3.91928033 6 0.00049369 0.00198908 -5.30579631 6 0.05661172 -0.17213461 -7.92985823 6 2.26164064 0.40569832 -9.24178229 6 4.41620952 1.14992702 -7.92985823 6 4.36616217 1.32589167 -5.30579631 1 6.07977000 1.89780778 -4.34327669 1 6.14221730 1.58613231 -8.94694748 35 2.33736874 0.15597918 -12.85212148 1 -1.62095612 -0.76807425 -8.94694748 1 -1.74214035 -0.47421093 -4.34327669 1 -1.83098861 1.00218201 -0.51461724 1 -0.36905041 -2.00674373 -0.18847831 1 0.16970257 0.40658873 2.08480438 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.160720D+01 0.408510D+01 0.136264D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.160720D+01 0.408510D+01 0.136264D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109789D+03 0.162690D+02 0.181017D+02 aniso 0.103493D+03 0.153361D+02 0.170638D+02 xx 0.993666D+02 0.147246D+02 0.163833D+02 yx 0.138538D+02 0.205292D+01 0.228418D+01 yy 0.578840D+02 0.857752D+01 0.954378D+01 zx -0.171014D+01 -0.253417D+00 -0.281964D+00 zy 0.563932D+01 0.835660D+00 0.929798D+00 zz 0.172115D+03 0.255048D+02 0.283779D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H10Br1N1\BESSELMAN\12-Apr- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C8H10NBr 4'-bromo-N,N-dimethylaniline\\0,1\C,-0.0106274835,-0. 0492008701,-0.0408553039\N,0.109464783,0.1954985231,1.3860963359\C,1.3 926206393,-0.0492008691,2.0218039603\H,1.262259323,-0.5323151417,2.997 709333\H,1.9771124286,-0.7269610985,1.3966247072\H,1.9788170857,0.8716 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HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 17 minutes 12.9 seconds. Elapsed time: 0 days 0 hours 17 minutes 14.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 12 16:37:52 2020.