Gaussian 09 GINC-KIMIK2026 CBGUSER 000074417 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27993.inp" -scrdir="/scratch/" chk=000074417.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 2 3 5 4 6 7 13 8 14 9 15 10 16 11 17 18 12 19 20 11 21 22 12 23 24 25 26 27 28 14 29 30 16 31 32 1.4181 1.4127 1.4126 1.4126 1.4126 1.5107 1.3993 1.5105 1.3993 1.5106 1.3993 1.5106 1.3993 1.5268 1.0967 1.0964 1.5269 1.0964 1.0967 1.5269 1.0968 1.0964 1.5268 1.0964 1.0967 1.0958 1.0984 1.0984 1.0958 1.3911 1.087 1.0871 1.3911 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 3 11 11 17 4 4 4 12 12 19 5 5 5 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 8 8 8 10 10 27 3 3 14 4 4 13 5 5 16 6 6 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 5 4 6 6 7 13 13 8 14 14 9 15 15 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 14 29 29 13 30 30 16 31 31 15 32 32 119.4192 119.4212 121.1582 119.4212 119.4157 121.1618 120.487 120.1977 119.2631 120.4928 120.1979 119.2567 120.4851 120.2014 119.2602 120.4872 120.2032 119.2573 111.269 108.625 110.1622 110.1173 108.76 107.846 111.2618 110.1745 108.6343 108.7579 110.1112 107.84 111.2634 108.6335 110.1672 110.1184 108.7567 107.8404 111.2714 110.1667 108.6281 108.7583 110.1152 107.8395 111.0354 109.968 109.3926 109.9681 109.3861 107.0001 111.0555 109.3805 109.9719 109.3811 109.9661 106.994 120.3681 120.3904 119.2415 120.3659 120.388 119.2461 120.3664 120.3916 119.242 120.3619 120.3926 119.2455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 1 13 13 13 1 1 7 7 2 2 2 14 14 14 2 2 8 8 1 1 1 15 15 15 1 1 9 9 2 2 2 16 16 16 2 2 10 10 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 29 29 5 5 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 4 6 4 6 7 13 7 13 9 15 9 15 8 14 8 14 10 16 10 16 11 17 18 11 17 18 14 29 14 29 12 19 20 12 19 20 13 30 13 30 11 21 22 11 21 22 16 31 16 31 12 23 24 12 23 24 15 32 15 32 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 4 30 4 30 6 32 6 32 0.0001 179.5949 -179.5809 0.0139 -178.7542 -1.4018 0.8193 178.1717 178.7234 1.3972 -0.8501 -178.1763 178.7458 1.4016 -0.8417 -178.1859 -178.7677 -1.4157 0.8198 178.1718 -27.2635 94.1137 -147.9652 155.3596 -83.2632 34.6579 1.4152 -178.538 178.7998 -1.1533 27.2905 147.9931 -94.0806 -155.3405 -34.638 83.2884 -1.4151 178.5244 -178.7919 1.1475 27.3204 -94.0601 148.0176 -155.3283 83.2911 -34.6312 -1.42 178.5305 -178.7789 1.1716 -27.2514 -147.9556 94.1267 155.3717 34.6675 -83.2502 1.4197 -178.5271 178.8042 -1.1426 52.9734 174.9122 -67.8502 -67.5285 54.4103 171.6479 174.4961 -63.5652 53.6725 -52.9654 67.8568 -174.9177 -174.4974 -53.6752 63.5502 67.5393 -171.6385 -54.413 -53.0016 -174.9403 67.8258 67.508 -54.4307 -171.6646 -174.5247 63.5366 -53.6973 52.9484 -67.8735 174.9041 174.4772 53.6553 -63.5671 -67.5574 171.6207 54.3982 -0.0001 -179.9402 179.9537 0.0135 0.005 179.9524 -179.9461 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7779 LenP2D= 26589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.28D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00714 0.00804 0.00823 0.01186 0.01430 0.01482 0.01526 0.01694 0.01776 0.02011 0.02059 0.02129 0.02134 0.02162 0.02163 0.02164 0.03181 0.03317 0.03336 0.03358 0.04507 0.04581 0.05155 0.05183 0.05746 0.05752 0.06180 0.06202 0.07709 0.07731 0.07848 0.07850 0.09298 0.09309 0.09309 0.09407 0.09957 0.10302 0.12060 0.12085 0.16000 0.16000 0.16000 0.16027 0.18552 0.19160 0.20133 0.20295 0.22546 0.22698 0.24551 0.24817 0.24999 0.25242 0.28343 0.28406 0.28883 0.28887 0.30081 0.30174 0.31287 0.31838 0.33825 0.33859 0.34009 0.34044 0.34047 0.34051 0.34080 0.34084 0.34085 0.34151 0.34154 0.34238 0.34731 0.35153 0.35156 0.35160 0.35410 0.37792 0.40136 0.40284 0.42231 0.44580 0.44838 0.44909 0.45684 0.46496 0.48452 RFO step: Lambda=-3.17010152D-06. 1 2 3 0.00174206 0.00000194 0.00000000 0.00000230 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.74544 2.72827 2.72828 2.72827 2.72827 2.87997 2.64246 2.87998 2.64245 2.87997 2.64246 2.87998 2.64246 2.91801 2.10033 2.09113 2.91801 2.09113 2.10033 2.91801 2.10033 2.09112 2.91801 2.09113 2.10033 2.09118 2.09296 2.09295 2.09118 2.69481 2.07377 2.07377 2.69481 2.07377 2.07378 2.08754 2.08754 2.10810 2.08754 2.08754 2.10810 2.09195 2.07830 2.11293 2.09193 2.07830 2.11295 2.09193 2.07830 2.11295 2.09195 2.07830 2.11293 1.95265 1.90962 1.91561 1.89390 1.93436 1.85487 1.95264 1.91561 1.90960 1.93437 1.89390 1.85489 1.95263 1.90960 1.91562 1.89388 1.93438 1.85489 1.95264 1.91560 1.90961 1.93436 1.89391 1.85488 1.91334 1.92345 1.91276 1.92345 1.91277 1.87775 1.91334 1.91276 1.92344 1.91277 1.92345 1.87775 2.11727 2.08304 2.08287 2.11727 2.08304 2.08287 2.11727 2.08304 2.08287 2.11728 2.08304 2.08286 0.00006 3.13907 -3.13897 0.00004 -3.12608 0.01310 0.01291 -3.13110 3.12601 -0.01316 -0.01298 3.13103 3.12600 -0.01317 -0.01298 3.13104 -3.12606 0.01311 0.01292 -3.13110 -0.49598 1.60338 -2.65082 2.64807 -1.53575 0.49324 -0.01337 3.12292 3.12578 -0.02112 0.49611 2.65095 -1.60324 -2.64796 -0.49312 1.53588 0.01336 -3.12292 -3.12577 0.02113 0.49612 -1.60320 2.65097 -2.64794 1.53592 -0.49308 0.01337 -3.12293 -3.12578 0.02111 -0.49599 -2.65082 1.60338 2.64808 0.49325 -1.53573 -0.01337 3.12291 3.12577 -0.02114 0.95472 3.07469 -1.14528 -1.15379 0.96618 3.02940 3.09894 -1.06427 0.99895 -0.95478 1.14522 -3.07475 -3.09901 -0.99901 1.06421 1.15370 -3.02949 -0.96627 -0.95479 -3.07476 1.14521 1.15369 -0.96628 -3.02950 -3.09903 1.06419 -0.99903 0.95472 -1.14528 3.07468 3.09893 0.99893 -1.06429 -1.15379 3.02940 0.96617 0.00002 3.13630 -3.13626 0.00002 0.00001 -3.13627 3.13631 0.00003 -0.00037 -0.00014 -0.00015 -0.00015 -0.00015 -0.00012 0.00022 -0.00012 0.00023 -0.00012 0.00023 -0.00012 0.00023 0.00016 -0.00016 -0.00017 0.00016 -0.00017 -0.00016 0.00016 -0.00016 -0.00017 0.00016 -0.00017 -0.00016 -0.00013 -0.00017 -0.00017 -0.00013 -0.00006 -0.00015 -0.00015 -0.00006 -0.00015 -0.00015 0.00009 0.00009 -0.00018 0.00009 0.00009 -0.00018 0.00018 -0.00003 -0.00015 0.00018 -0.00003 -0.00015 0.00018 -0.00003 -0.00015 0.00018 -0.00003 -0.00015 -0.00003 -0.00007 0.00005 0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00007 -0.00003 0.00001 0.00006 -0.00003 -0.00007 0.00005 0.00001 -0.00003 0.00006 -0.00003 0.00005 -0.00007 -0.00003 0.00001 0.00006 -0.00013 0.00007 0.00003 0.00007 0.00003 -0.00007 -0.00013 0.00003 0.00007 0.00003 0.00007 -0.00007 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00008 -0.00001 -0.00002 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00008 0.00002 0.00000 0.00006 0.00000 0.00001 0.00002 0.00002 0.00003 0.00008 0.00001 0.00002 0.00006 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00008 -0.00002 0.00000 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 -0.00001 -0.00004 0.00003 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0.00128 0.00036 0.00142 -0.00020 -0.00126 -0.00034 -0.00140 -0.00019 -0.00125 -0.00034 -0.00140 0.00021 0.00128 0.00036 0.00143 -0.00055 -0.00213 -0.00118 -0.00163 -0.00321 -0.00226 -0.00128 -0.00151 -0.00021 -0.00043 0.00051 0.00113 0.00208 0.00159 0.00221 0.00316 0.00128 0.00150 0.00021 0.00043 0.00050 0.00207 0.00112 0.00158 0.00315 0.00220 0.00128 0.00152 0.00021 0.00045 -0.00054 -0.00118 -0.00213 -0.00164 -0.00227 -0.00323 -0.00129 -0.00151 -0.00020 -0.00042 0.00043 0.00115 0.00059 0.00245 0.00318 0.00261 0.00117 0.00189 0.00133 -0.00041 -0.00057 -0.00114 -0.00114 -0.00130 -0.00187 -0.00241 -0.00257 -0.00314 -0.00040 -0.00113 -0.00056 -0.00241 -0.00313 -0.00257 -0.00113 -0.00186 -0.00130 0.00042 0.00058 0.00116 0.00117 0.00133 0.00190 0.00244 0.00261 0.00318 -0.00001 -0.00023 0.00022 0.00000 0.00000 0.00022 -0.00023 -0.00001 -0.00131 -0.00031 -0.00031 -0.00031 -0.00031 -0.00050 0.00043 -0.00051 0.00044 -0.00050 0.00043 -0.00050 0.00044 0.00066 -0.00043 -0.00048 0.00066 -0.00048 -0.00042 0.00066 -0.00043 -0.00047 0.00066 -0.00048 -0.00042 -0.00040 -0.00051 -0.00050 -0.00040 0.00001 -0.00043 -0.00042 0.00001 -0.00042 -0.00043 0.00031 0.00031 -0.00062 0.00031 0.00031 -0.00062 0.00043 -0.00020 -0.00023 0.00044 -0.00020 -0.00024 0.00044 -0.00019 -0.00024 0.00042 -0.00019 -0.00023 -0.00039 -0.00110 0.00073 -0.00081 0.00060 0.00099 -0.00039 0.00073 -0.00108 0.00060 -0.00082 0.00098 -0.00038 -0.00109 0.00073 -0.00080 0.00059 0.00097 -0.00039 0.00074 -0.00109 0.00060 -0.00082 0.00098 -0.00102 0.00066 0.00019 0.00066 0.00019 -0.00066 -0.00103 0.00019 0.00067 0.00019 0.00067 -0.00067 -0.00013 0.00027 -0.00014 -0.00013 0.00026 -0.00013 -0.00013 0.00027 -0.00014 -0.00013 0.00027 -0.00013 -0.00003 0.00086 -0.00091 -0.00002 0.00068 0.00108 0.00157 0.00197 -0.00065 -0.00105 -0.00155 -0.00194 -0.00064 -0.00104 -0.00154 -0.00195 0.00066 0.00107 0.00157 0.00198 -0.00166 -0.00367 -0.00269 -0.00207 -0.00407 -0.00310 -0.00107 -0.00110 -0.00067 -0.00070 0.00161 0.00264 0.00361 0.00202 0.00305 0.00402 0.00108 0.00110 0.00067 0.00069 0.00161 0.00359 0.00262 0.00201 0.00399 0.00303 0.00107 0.00111 0.00067 0.00071 -0.00166 -0.00269 -0.00367 -0.00208 -0.00312 -0.00409 -0.00108 -0.00110 -0.00066 -0.00068 0.00127 0.00185 0.00156 0.00342 0.00401 0.00371 0.00237 0.00296 0.00266 -0.00124 -0.00153 -0.00183 -0.00235 -0.00264 -0.00294 -0.00338 -0.00367 -0.00397 -0.00124 -0.00182 -0.00153 -0.00337 -0.00396 -0.00366 -0.00233 -0.00292 -0.00262 0.00127 0.00156 0.00186 0.00238 0.00267 0.00298 0.00342 0.00371 0.00402 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 2.74414 2.72796 2.72797 2.72796 2.72796 2.87947 2.64289 2.87947 2.64289 2.87947 2.64289 2.87947 2.64289 2.91867 2.09991 2.09065 2.91867 2.09065 2.09991 2.91868 2.09991 2.09065 2.91867 2.09065 2.09991 2.09078 2.09245 2.09245 2.09078 2.69481 2.07335 2.07335 2.69481 2.07335 2.07335 2.08785 2.08785 2.10748 2.08785 2.08785 2.10748 2.09238 2.07810 2.11270 2.09237 2.07810 2.11271 2.09237 2.07810 2.11271 2.09238 2.07810 2.11270 1.95226 1.90852 1.91634 1.89309 1.93496 1.85586 1.95225 1.91634 1.90851 1.93497 1.89309 1.85587 1.95225 1.90851 1.91635 1.89308 1.93497 1.85587 1.95226 1.91634 1.90851 1.93496 1.89309 1.85586 1.91231 1.92411 1.91295 1.92412 1.91295 1.87708 1.91232 1.91295 1.92411 1.91295 1.92411 1.87709 2.11714 2.08330 2.08273 2.11714 2.08330 2.08273 2.11714 2.08330 2.08273 2.11714 2.08330 2.08273 0.00002 3.13993 -3.13988 0.00002 -3.12540 0.01418 0.01448 -3.12912 3.12536 -0.01421 -0.01453 3.12909 3.12536 -0.01421 -0.01453 3.12909 -3.12540 0.01418 0.01449 -3.12912 -0.49764 1.59972 -2.65351 2.64600 -1.53982 0.49014 -0.01444 3.12182 3.12511 -0.02181 0.49772 2.65359 -1.59963 -2.64594 -0.49007 1.53990 0.01444 -3.12182 -3.12510 0.02182 0.49772 -1.59962 2.65360 -2.64593 1.53991 -0.49006 0.01444 -3.12182 -3.12510 0.02182 -0.49765 -2.65351 1.59971 2.64600 0.49014 -1.53982 -0.01445 3.12181 3.12511 -0.02182 0.95599 3.07654 -1.14372 -1.15037 0.97019 3.03311 3.10131 -1.06131 1.00161 -0.95602 1.14368 -3.07658 -3.10135 -1.00165 1.06127 1.15032 -3.03316 -0.97024 -0.95603 -3.07658 1.14368 1.15032 -0.97024 -3.03316 -3.10136 1.06127 -1.00165 0.95599 -1.14372 3.07654 3.10131 1.00161 -1.06132 -1.15037 3.03311 0.97019 0.00001 3.13627 -3.13625 0.00001 0.00001 -3.13625 3.13628 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000088 0.006209 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.444092e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 2 3 5 4 6 7 13 8 14 9 15 10 16 11 17 18 12 19 20 11 21 22 12 23 24 25 26 27 28 14 29 30 16 31 32 1.4528 1.4437 1.4437 1.4437 1.4437 1.524 1.3983 1.524 1.3983 1.524 1.3983 1.524 1.3983 1.5441 1.1114 1.1066 1.5441 1.1066 1.1114 1.5441 1.1114 1.1066 1.5441 1.1066 1.1114 1.1066 1.1075 1.1075 1.1066 1.426 1.0974 1.0974 1.426 1.0974 1.0974 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 3 1 1 4 1 1 7 2 2 8 1 1 9 2 2 10 3 3 3 11 11 17 4 4 4 12 12 19 5 5 5 11 11 21 6 6 6 12 12 23 7 7 7 9 9 25 8 8 8 10 10 27 3 3 14 4 4 13 5 5 16 6 6 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 5 4 6 6 7 13 13 8 14 14 9 15 15 10 16 16 11 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 14 29 29 13 30 30 16 31 31 15 32 32 119.6073 119.6072 120.7853 119.6071 119.6073 120.7854 119.8601 119.0778 121.062 119.8588 119.0779 121.0632 119.8589 119.0777 121.0632 119.8601 119.0776 121.0622 111.8784 109.413 109.7562 108.5127 110.8307 106.2765 111.8779 109.7564 109.4118 110.8313 108.5127 106.2774 111.8776 109.4122 109.7569 108.5115 110.8318 106.2776 111.8783 109.7558 109.4126 110.8307 108.5133 106.2769 109.6262 110.2056 109.5933 110.2056 109.5935 107.587 109.6265 109.5933 110.2052 109.5934 110.2055 107.5874 121.3106 119.3491 119.3395 121.3105 119.3494 119.3394 121.3104 119.3492 119.3397 121.3109 119.3491 119.3392 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 3 5 5 2 2 5 5 2 2 3 3 1 1 6 6 1 1 4 4 1 1 1 13 13 13 1 1 7 7 2 2 2 14 14 14 2 2 8 8 1 1 1 15 15 15 1 1 9 9 2 2 2 16 16 16 2 2 10 10 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 29 29 5 5 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 4 6 4 6 7 13 7 13 9 15 9 15 8 14 8 14 10 16 10 16 11 17 18 11 17 18 14 29 14 29 12 19 20 12 19 20 13 30 13 30 11 21 22 11 21 22 16 31 16 31 12 23 24 12 23 24 15 32 15 32 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 4 30 4 30 6 32 6 0.0033 179.8552 -179.8495 0.0024 -179.1114 0.7504 0.7397 -179.3986 179.1073 -0.7542 -0.7437 179.3947 179.1063 -0.7546 -0.7438 179.3952 -179.1099 0.751 0.7402 -179.3988 -28.4176 91.867 -151.8806 151.7234 -87.9919 28.2604 -0.766 178.9299 179.0941 -1.2101 28.4249 151.8884 -91.8587 -151.717 -28.2534 87.9994 0.7656 -178.9299 -179.0936 1.2108 28.4253 -91.8569 151.8896 -151.7159 88.0019 -28.2516 0.7659 -178.9305 -179.0939 1.2097 -28.4181 -151.8806 91.867 151.7238 28.2613 -87.9911 -0.7659 178.9297 179.0933 -1.2111 54.7014 176.1668 -65.6195 -66.1075 55.3579 173.5716 177.5563 -60.9783 57.2353 -54.7049 65.6161 -176.17 -177.5601 -57.2391 60.9748 66.1022 -173.5768 -55.3629 -54.7053 -176.1707 65.6156 66.1014 -55.364 -173.5778 -177.5612 60.9734 -57.2403 54.7014 -65.6195 176.1663 177.5556 57.2347 -60.9795 -66.1073 173.5718 55.3576 0.0014 179.6969 -179.6946 0.001 0.0008 -179.6949 179.6973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17423 0.81357 0.74835 0.46552 0.93335 0.93416 0.79306 -0.03757 0.03933 0.22383 1.17423 0.81357 0.74835 0.46549 0.93336 0.93416 0.79308 -0.03750 0.03935 0.22381 1.17433 0.81377 0.75383 0.39100 0.91014 0.92918 0.76528 -0.10460 -0.21954 0.19616 1.17433 0.81377 0.75383 0.39092 0.91019 0.92918 0.76529 -0.10471 -0.21961 0.19613 1.17433 0.81377 0.75383 0.39093 0.91017 0.92919 0.76530 -0.10469 -0.21955 0.19612 1.17433 0.81377 0.75383 0.39101 0.91016 0.92917 0.76528 -0.10460 -0.21954 0.19617 1.17420 0.81417 0.72305 0.63763 0.87623 0.90558 0.91885 0.12407 0.17192 0.21725 1.17420 0.81417 0.72304 0.63766 0.87630 0.90558 0.91883 0.12401 0.17197 0.21726 1.17420 0.81417 0.72304 0.63770 0.87626 0.90558 0.91880 0.12403 0.17201 0.21724 1.17420 0.81417 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-2794.8647 -1390.9843 -171.4569 0.0027 0.0134 0.0023 -0.0018 0.0044 0.0000 -699.3409 -499.9483 -305.8338 -0.0007 0.0037 -0.0099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452826 0.000000 1.443736 2.503523 0.000000 2.503525 1.443741 2.879388 0.000000 1.443742 2.503526 2.510465 3.820123 0.000000 2.503525 1.443738 3.820118 2.510467 2.879392 0.000000 2.568649 3.899875 1.524016 4.403303 2.942631 5.072035 0.000000 3.899869 2.568640 4.403306 1.524019 5.072026 2.942608 5.927115 0.000000 2.568638 3.899868 2.942607 5.072023 1.524014 4.403306 2.523989 6.442133 0.000000 3.899880 2.568654 5.072038 2.942636 4.403310 1.524019 6.442156 2.523990 5.927117 0.000000 2.899575 4.328170 2.541823 5.188963 2.541812 5.188942 1.544145 6.671560 1.544146 6.671543 0.000000 4.328177 2.899578 5.188948 2.541818 5.188970 2.541822 6.671545 1.544145 6.671564 1.544143 7.107207 0.000000 2.449894 2.841435 1.398331 2.461992 3.775677 4.285068 2.545011 3.863857 4.340931 5.224570 3.803786 4.960206 0.000000 2.841437 2.449896 2.461997 1.398326 4.285073 3.775675 3.863848 2.545024 5.224551 4.340955 4.960235 3.803762 1.426030 0.000000 2.449897 2.841437 3.775673 4.285073 1.398328 2.461998 4.340951 5.224552 2.545022 3.863852 3.803755 4.960238 4.899649 5.102955 0.000000 2.841433 2.449891 4.285062 3.775674 2.461992 1.398328 5.224563 4.340928 3.863853 2.545012 4.960197 3.803785 5.102947 4.899646 1.426030 0.000000 3.094492 4.383920 2.164240 4.878033 3.351665 5.508648 1.111448 6.369859 2.796436 6.867361 2.170152 7.202928 3.046877 4.329940 4.697514 5.615309 0.000000 3.435173 4.637436 2.165003 4.891076 3.953227 5.904515 1.106578 6.389052 3.496319 7.198583 2.196398 7.232060 2.680277 4.087826 5.341983 6.169529 1.774612 0.000000 4.637470 3.435195 4.891101 2.165008 5.904563 3.953238 6.389069 1.106578 7.198619 3.496325 7.232139 2.196405 4.087833 2.680276 6.169578 5.342009 6.891202 6.680414 0.000000 4.383824 3.094403 4.878000 2.164227 5.508505 3.351544 6.369826 1.111446 6.867198 2.796393 7.202858 2.170151 4.329966 3.046928 5.615147 4.697358 6.637222 6.891200 1.774621 0.000000 3.094395 4.383826 3.351522 5.508497 2.164230 4.878012 2.796367 6.867196 1.111449 6.369838 2.170139 7.202865 4.697338 5.615130 3.046950 4.329984 2.608785 3.810305 7.671832 7.131367 0.000000 3.435198 4.637471 3.953242 5.904564 2.165007 4.891103 3.496324 7.198624 1.106573 6.389074 2.196409 7.232149 5.342016 6.169582 2.680273 4.087832 3.810343 4.358084 7.976334 7.671838 1.774622 0.000000 4.637440 3.435174 5.904516 3.953230 4.891081 2.165001 7.198580 3.496320 6.389052 1.106579 7.232055 2.196397 6.169534 5.341986 4.087827 2.680277 7.671968 7.976200 4.358081 3.810334 6.891215 6.680418 0.000000 4.383910 3.094489 5.508637 3.351670 4.878022 2.164236 6.867348 2.796446 6.369843 1.111446 7.202913 2.170158 5.615307 4.697514 4.329928 3.046866 7.131668 7.671959 3.810360 2.608825 6.637216 6.891187 1.774617 0.000000 3.968758 5.411201 3.497251 6.248709 3.497245 6.248696 2.188454 7.745207 2.188455 7.745196 1.106603 8.210573 4.673775 5.926612 4.673754 5.926585 2.477887 2.547111 8.288700 8.243263 2.477909 2.547093 8.288626 8.243324 0.000000 3.103085 4.386065 2.835155 5.203990 2.835111 5.203926 2.181296 6.630105 2.181299 6.630039 1.107545 6.944868 3.956791 5.008751 3.956692 5.008640 3.087219 2.514377 7.106701 7.309379 3.087215 2.514425 7.106531 7.309381 1.786581 0.000000 4.386080 3.103088 5.203941 2.835116 5.204006 2.835152 6.630048 2.181292 6.630117 2.181292 6.944875 1.107541 5.008657 3.956703 5.008758 3.956790 7.309402 7.106545 2.514406 3.087217 7.309393 7.106723 2.514370 3.087219 8.048876 6.613651 0.000000 5.411205 3.968759 6.248698 3.497247 6.248716 3.497251 7.745195 2.188449 7.745210 2.188452 8.210573 1.106604 5.926590 4.673756 5.926616 4.673775 8.243335 8.288629 2.547090 2.477912 8.243268 8.288710 2.547115 2.477892 9.312932 8.048871 1.786584 0.000000 3.446552 3.938640 2.159591 3.444768 4.665478 5.382312 2.744908 4.728740 4.972871 6.289359 4.157362 5.921283 1.097394 2.184354 5.880793 6.176633 3.148478 2.462852 4.772449 5.149389 5.261660 5.979610 7.243333 6.655070 4.845207 4.324404 5.936579 6.838969 0.000000 3.938641 3.446555 3.444771 2.159589 5.382317 4.665478 4.728724 2.744935 6.289338 4.972900 5.921318 4.157338 2.184352 1.097393 6.176641 5.880792 5.149325 4.772445 2.462840 3.148593 6.654873 7.243386 5.979587 5.261848 6.838995 5.936698 4.324305 4.845190 2.501438 0.000000 3.446554 3.938641 4.665475 5.382316 2.159587 3.444773 4.972894 6.289340 2.744929 4.728729 4.157330 5.921323 5.880793 6.176640 1.097393 2.184355 5.261840 5.979582 7.243383 6.654890 3.148616 2.462832 4.772449 5.149312 4.845186 4.324295 5.936708 6.839002 6.812622 7.257346 0.000000 3.938638 3.446551 5.382308 4.665478 3.444768 2.159588 6.289353 4.972871 4.728735 2.744911 5.921272 4.157361 6.176634 5.880792 2.184352 1.097395 6.655071 7.243327 5.979605 5.261687 5.149410 4.772444 2.462852 3.148472 6.838962 5.936561 4.324401 4.845210 7.257339 6.812623 2.501439 0.000000 0.9470413 0.4843870 0.3291178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7752 LenP2D= 26430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.35D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -618.193652285384 -618.299546681389 -0.105894396005 -618.472813281855 -0.173266600465 -618.471183961191 0.001629320664 -618.475872556469 -0.004688595278 -618.476249543237 -0.000376986768 -618.476267350859 -0.000017807622 -618.475794726060 0.000472624799 -618.475795571131 -0.000000845071 -618.475795537331 0.000000033800 -618.475795679107 -0.000000141776 -618.475795680748 -0.000000001641 -618.475795682436 -0.000000001688 -618.475795682543 -0.000000000107 -618.475795682555 -0.000000000011 -618.475795682551 0.000000000004 -618.475795683 16 6.160814727430e+02 -3.549046769525e+03 1.257864455423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24065597e-04 6.97782742e-06 6.60208617e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005936113 0.000056820 -0.002522884 0.005905382 -0.000041840 -0.002552167 -0.011515078 0.022512554 0.002630357 0.011430979 0.022658968 0.002646350 -0.011507393 -0.022599965 0.002672638 0.011480969 -0.022610995 0.002634195 0.001767338 -0.002101535 -0.005224660 -0.001645617 -0.002154826 -0.005197156 0.001685889 0.002079374 -0.005254406 -0.001714050 0.002119392 -0.005212776 -0.006168679 -0.000014321 0.001016802 0.006185042 0.000006049 0.000918709 -0.018436786 -0.005434536 -0.000714824 0.018476341 -0.005475982 -0.000695341 -0.018452371 0.005428038 -0.000711795 0.018449028 0.005515009 -0.000712529 -0.004984694 0.000688895 0.007208071 -0.001339553 0.007138007 0.000081734 0.001327280 0.007125758 0.000082878 0.004966532 0.000686271 0.007203245 -0.004965813 -0.000674062 0.007191994 -0.001322109 -0.007108874 0.000101898 0.001332664 -0.007122669 0.000078799 0.004987166 -0.000692904 0.007239836 -0.007463351 0.000001251 0.000160547 0.001723875 0.000001648 -0.005636834 -0.001714174 0.000003796 -0.005607866 0.007456630 0.000004233 0.000165696 -0.005518428 0.004438641 -0.000493763 0.005494567 0.004405036 -0.000502574 -0.005502684 -0.004403397 -0.000494143 0.005517212 -0.004433832 -0.000500033 0.022658968 0.007416958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.486041214972 -618.486539052303 -0.000497837331 -618.486532424279 0.000006628024 -618.486543319138 -0.000010894860 -618.486543699897 -0.000000380759 -618.486126229845 0.000417470052 -618.486127123560 -0.000000893714 -618.486127116703 0.000000006857 -618.486127141706 -0.000000025004 -618.486127147068 -0.000000005362 -618.486127147399 -0.000000000331 -618.486127147425 -0.000000000026 -618.486127147425 0.000000000000 -618.486127147420 0.000000000006 -618.486127147 14 6.151432055441e+02 -3.521005942912e+03 1.244371126261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17432 0.81364 0.74368 0.53575 0.91331 0.91752 0.78119 -0.06212 0.02949 0.22960 1.17432 0.81364 0.74368 0.53575 0.91331 0.91752 0.78119 -0.06212 0.02949 0.22961 1.17437 0.81380 0.75344 0.41191 0.90183 0.92079 0.76159 -0.11791 -0.23298 0.20256 1.17437 0.81380 0.75344 0.41191 0.90183 0.92079 0.76159 -0.11791 -0.23298 0.20256 1.17437 0.81380 0.75344 0.41191 0.90183 0.92079 0.76159 -0.11792 -0.23299 0.20256 1.17437 0.81380 0.75344 0.41191 0.90183 0.92079 0.76159 -0.11790 -0.23298 0.20256 1.17425 0.81418 0.72120 0.65932 0.86733 0.90020 0.90997 0.12629 0.18556 0.20487 1.17425 0.81418 0.72120 0.65933 0.86733 0.90021 0.90996 0.12629 0.18558 0.20486 1.17425 0.81418 0.72120 0.65933 0.86733 0.90021 0.90996 0.12629 0.18558 0.20486 1.17425 0.81418 0.72120 0.65932 0.86733 0.90020 0.90997 0.12629 0.18556 0.20487 1.17429 0.81426 0.72171 0.63268 0.90752 0.84854 0.90109 0.20117 0.04172 0.18207 1.17429 0.81426 0.72171 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0.000121276 0.000008324 -0.000578497 0.000124818 -0.000009093 -0.000582737 0.000120135 -0.000241928 -0.000000319 -0.000175826 0.000243718 0.000000695 -0.000171732 0.000012665 0.000361141 -0.000016632 -0.000014139 0.000363588 -0.000016525 0.000012759 -0.000360999 -0.000015342 -0.000012884 -0.000364761 -0.000017343 0.000164812 -0.000142253 -0.000112006 0.000051458 -0.000161739 0.000037575 -0.000051005 -0.000162158 0.000037835 -0.000162707 -0.000141399 -0.000111643 0.000163916 0.000140195 -0.000112722 0.000050410 0.000160304 0.000036463 -0.000051065 0.000162277 0.000038457 -0.000163796 0.000142393 -0.000111896 0.000118203 0.000000169 -0.000143584 -0.000082471 -0.000000290 0.000152680 0.000082449 0.000000094 0.000150509 -0.000118632 -0.000000442 -0.000144509 0.000090499 -0.000125416 -0.000011193 -0.000089899 -0.000125110 -0.000011254 0.000090277 0.000124595 -0.000011811 -0.000090499 0.000125808 -0.000010929 192.17119999999994 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000074417 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23544.inp" -scrdir="/scratch/" chk=000074417-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000629 0.000230 0.007866 0.003143 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.923361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.0054648742 192 448 192 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452826 0.000000 1.443735 2.503522 0.000000 2.503525 1.443741 2.879388 0.000000 1.443742 2.503527 2.510464 3.820124 0.000000 2.503525 1.443739 3.820118 2.510467 2.879392 0.000000 2.568649 3.899875 1.524015 4.403303 2.942630 5.072035 0.000000 3.899869 2.568640 4.403306 1.524019 5.072027 2.942609 5.927115 0.000000 2.568639 3.899868 2.942607 5.072023 1.524014 4.403306 2.523989 6.442133 0.000000 3.899880 2.568654 5.072037 2.942636 4.403310 1.524018 6.442156 2.523990 5.927117 0.000000 2.899575 4.328169 2.541823 5.188962 2.541811 5.188942 1.544146 6.671561 1.544146 6.671543 0.000000 4.328177 2.899579 5.188948 2.541818 5.188971 2.541823 6.671545 1.544145 6.671565 1.544143 7.107207 0.000000 2.449894 2.841435 1.398331 2.461992 3.775677 4.285068 2.545010 3.863857 4.340931 5.224570 3.803786 4.960207 0.000000 2.841436 2.449895 2.461997 1.398326 4.285072 3.775675 3.863848 2.545024 5.224551 4.340954 4.960234 3.803762 1.426030 0.000000 2.449897 2.841438 3.775673 4.285073 1.398329 2.461998 4.340952 5.224553 2.545023 3.863852 3.803756 4.960238 4.899650 5.102955 0.000000 2.841433 2.449892 4.285063 3.775674 2.461993 1.398327 5.224564 4.340929 3.863854 2.545012 4.960197 3.803784 5.102948 4.899646 1.426030 0.000000 3.094492 4.383920 2.164241 4.878033 3.351664 5.508648 1.111448 6.369859 2.796436 6.867360 2.170151 7.202928 3.046877 4.329940 4.697515 5.615309 0.000000 3.435173 4.637436 2.165004 4.891077 3.953227 5.904515 1.106578 6.389053 3.496319 7.198583 2.196398 7.232061 2.680277 4.087826 5.341983 6.169530 1.774612 0.000000 4.637469 3.435195 4.891101 2.165008 5.904563 3.953239 6.389068 1.106577 7.198620 3.496324 7.232139 2.196406 4.087834 2.680276 6.169579 5.342010 6.891203 6.680414 0.000000 4.383824 3.094403 4.877999 2.164226 5.508504 3.351543 6.369825 1.111446 6.867198 2.796393 7.202858 2.170151 4.329966 3.046928 5.615146 4.697357 6.637222 6.891200 1.774622 0.000000 3.094395 4.383825 3.351521 5.508497 2.164229 4.878012 2.796366 6.867196 1.111449 6.369837 2.170138 7.202865 4.697338 5.615130 3.046951 4.329984 2.608784 3.810305 7.671831 7.131366 0.000000 3.435198 4.637471 3.953241 5.904564 2.165006 4.891103 3.496325 7.198624 1.106573 6.389074 2.196409 7.232149 5.342016 6.169582 2.680273 4.087832 3.810343 4.358084 7.976334 7.671838 1.774622 0.000000 4.637439 3.435175 5.904515 3.953230 4.891082 2.165001 7.198580 3.496320 6.389052 1.106579 7.232055 2.196397 6.169535 5.341985 4.087827 2.680277 7.671968 7.976201 4.358081 3.810334 6.891214 6.680418 0.000000 4.383909 3.094489 5.508636 3.351669 4.878022 2.164236 6.867348 2.796446 6.369843 1.111447 7.202912 2.170157 5.615307 4.697513 4.329927 3.046866 7.131667 7.671959 3.810360 2.608825 6.637215 6.891187 1.774617 0.000000 3.968758 5.411200 3.497251 6.248709 3.497244 6.248695 2.188455 7.745207 2.188455 7.745195 1.106603 8.210573 4.673774 5.926612 4.673754 5.926586 2.477886 2.547110 8.288699 8.243263 2.477909 2.547093 8.288626 8.243323 0.000000 3.103084 4.386064 2.835155 5.203990 2.835110 5.203926 2.181297 6.630105 2.181298 6.630039 1.107546 6.944868 3.956791 5.008750 3.956692 5.008640 3.087218 2.514377 7.106701 7.309379 3.087215 2.514425 7.106531 7.309380 1.786581 0.000000 4.386080 3.103088 5.203941 2.835115 5.204006 2.835152 6.630048 2.181292 6.630117 2.181291 6.944875 1.107541 5.008657 3.956703 5.008757 3.956790 7.309401 7.106545 2.514407 3.087217 7.309393 7.106723 2.514369 3.087219 8.048876 6.613651 0.000000 5.411206 3.968760 6.248698 3.497247 6.248716 3.497251 7.745195 2.188449 7.745210 2.188452 8.210573 1.106604 5.926591 4.673756 5.926616 4.673775 8.243336 8.288630 2.547091 2.477913 8.243268 8.288710 2.547115 2.477892 9.312932 8.048871 1.786584 0.000000 3.446552 3.938640 2.159591 3.444768 4.665478 5.382312 2.744908 4.728740 4.972872 6.289359 4.157362 5.921283 1.097394 2.184354 5.880794 6.176634 3.148479 2.462852 4.772449 5.149389 5.261660 5.979610 7.243333 6.655069 4.845207 4.324404 5.936579 6.838969 0.000000 3.938641 3.446555 3.444771 2.159589 5.382317 4.665479 4.728724 2.744935 6.289338 4.972900 5.921318 4.157339 2.184352 1.097394 6.176642 5.880792 5.149326 4.772445 2.462840 3.148593 6.654872 7.243386 5.979587 5.261848 6.838995 5.936698 4.324305 4.845191 2.501438 0.000000 3.446554 3.938641 4.665474 5.382316 2.159588 3.444773 4.972894 6.289340 2.744929 4.728729 4.157330 5.921323 5.880793 6.176640 1.097392 2.184355 5.261840 5.979582 7.243383 6.654889 3.148616 2.462832 4.772449 5.149312 4.845186 4.324295 5.936708 6.839002 6.812622 7.257346 0.000000 3.938638 3.446551 5.382307 4.665478 3.444768 2.159588 6.289353 4.972872 4.728735 2.744911 5.921272 4.157361 6.176635 5.880792 2.184351 1.097394 6.655071 7.243327 5.979606 5.261687 5.149409 4.772444 2.462852 3.148472 6.838962 5.936560 4.324400 4.845210 7.257339 6.812623 2.501439 0.000000 C16H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3CCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s4;s5;s6;s7s9;s8s10;s3;s4s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9470412 0.4843870 0.3291177 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7752 LenP2D= 26430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.35D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -618.228401316895 -618.323968807270 -0.095567490375 -618.484291348675 -0.160322541405 -618.484110634450 0.000180714225 -618.486060370510 -0.001949736060 -618.486519229677 -0.000458859167 -618.486543053917 -0.000023824240 -618.486126211394 0.000416842523 -618.486127066944 -0.000000855550 -618.486127019390 0.000000047554 -618.486127147805 -0.000000128415 -618.486127149021 -0.000000001216 -618.486127149929 -0.000000000907 -618.486127149964 -0.000000000035 -618.486127149973 -0.000000000009 -618.486127150 15 6.151432043727e+02 -3.521005895666e+03 1.244371099269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256492. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.69D-15 1.01D-09 XBig12= 5.19D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.69D-15 1.01D-09 XBig12= 1.65D+02 3.61D+00. 96 vectors produced by pass 2 Test12= 7.69D-15 1.01D-09 XBig12= 5.38D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 7.69D-15 1.01D-09 XBig12= 1.45D-04 1.40D-03. 57 vectors produced by pass 4 Test12= 7.69D-15 1.01D-09 XBig12= 1.79D-08 1.68D-05. 8 vectors produced by pass 5 Test12= 7.69D-15 1.01D-09 XBig12= 1.39D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 7.69D-15 1.01D-09 XBig12= 1.87D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.593 0.001 200.840 -0.001 0.001 91.523 389.411 0.001 435.802 -0.003 0.001 155.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1992.100S Tue Jun 6 16:57:00 2017 -9.90331 -9.90312 -9.90237 -9.90236 -9.90232 -9.90231 -9.89379 -9.89379 -9.89379 -9.89378 -9.89231 -9.89230 -9.89204 -9.89203 -9.89154 -9.89154 -0.79387 -0.75091 -0.74112 -0.70869 -0.68239 -0.65917 -0.65353 -0.62982 -0.56957 -0.55461 -0.55357 -0.53709 -0.51083 -0.46531 -0.44595 -0.44285 -0.42262 -0.41288 -0.41118 -0.38675 -0.37276 -0.36596 -0.36091 -0.36047 -0.34504 -0.34465 -0.34169 -0.33421 -0.31822 -0.31106 -0.30911 -0.29113 -0.28307 -0.28229 -0.26939 -0.26557 -0.25557 -0.22244 -0.21127 -0.17235 -0.05534 -0.03291 0.00426 0.05524 0.08816 0.10251 0.11082 0.11277 0.11411 0.11432 0.12475 0.12611 0.12881 0.15830 0.16265 0.16352 0.16407 0.17165 0.17296 0.17760 0.17915 0.18248 0.18987 0.19285 0.19864 0.20104 0.20824 0.21254 0.24544 0.24788 0.25257 0.25363 0.26083 0.26512 0.27674 0.28479 0.28621 0.28946 0.29195 0.29636 0.29740 0.32328 0.32669 0.33750 0.34323 0.35582 0.35685 0.36393 0.36815 0.38322 0.38624 0.39882 0.39955 0.40090 0.40567 0.41856 0.42159 0.43061 0.43984 0.44008 0.45029 0.45080 0.45690 0.47331 0.47815 0.48551 0.49713 0.51331 0.53318 0.56287 0.56691 0.56752 0.57933 0.61170 0.62073 0.62721 0.64074 0.64474 0.66235 0.67868 0.71099 0.71533 0.72841 0.74957 0.81169 0.81226 0.82053 0.86751 0.89155 0.91280 0.92829 0.96172 0.96357 0.98190 0.99565 0.99631 1.00716 1.00935 1.01242 1.07964 1.09316 1.11104 1.12620 1.13493 1.13969 1.16084 1.17294 1.21044 1.23143 1.23870 1.24135 1.24988 1.25138 1.27681 1.37314 1.38339 1.41133 1.42492 1.45626 1.46506 22.31437 22.53460 22.55151 22.56335 22.63338 22.64459 22.64697 22.64820 22.67580 22.67765 22.69225 22.71580 22.75554 22.77573 22.81150 22.83453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.076380 -0.076382 0.410594 0.410604 0.410612 0.410591 -0.563183 -0.563191 -0.563196 -0.563179 -0.425048 -0.425048 -0.480227 -0.480244 -0.480251 -0.480224 0.217421 0.223837 0.223835 0.217421 0.217418 0.223838 0.223835 0.217423 0.204290 0.218932 0.218934 0.204289 0.230668 0.230670 0.230671 0.230668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C C C C C C C C C -0.076380 -0.076382 0.410594 0.410604 0.410612 0.410591 -0.121925 -0.121935 -0.121940 -0.121921 -0.001826 -0.001825 -0.249558 -0.249574 -0.249580 -0.249556 0.00000 3.31021037e-06 2.93618625e-06 -3.62280616e-02 2.14592968e+02 5.98769188e-04 2.00840474e+02 -1.42245305e-03 6.35747764e-04 9.15228877e+01 -12.3307 -0.0007 -0.0005 -0.0005 3.9450 6.8650 86.7521 97.8895 128.4633 1 2 3 4 5 6 7 8 9 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