Gaussian 09 GINC-KIMIK2100 CBGUSER 000016718 EM64L-G09RevD.01 22-Apr-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 162.12379999999996 0 1 AuxInfo=1/0/N:12,11,8,7,6,10,5,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:20O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6s9;s7;s8s11;s1s2;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29658.inp" -scrdir="/scratch/" chk=000016718.chk nprocshared=8 mem=21GB #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 000016718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 9 13 4 5 7 6 8 9 14 10 15 11 16 12 17 10 18 12 19 20 1.1767 1.3987 1.1791 1.4153 1.4043 1.4044 1.4044 1.4044 1.3952 1.089 1.3953 1.088 1.395 1.0881 1.3952 1.0879 1.3916 1.0871 1.3917 1.0861 1.0861 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 9 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 2 2 5 6 6 9 7 7 12 8 8 11 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 5 7 7 6 8 8 9 14 14 10 15 15 11 16 16 12 17 17 5 10 10 9 18 18 12 19 19 11 20 20 112.6894 119.278 119.27 121.452 119.268 119.277 121.455 120.6912 119.8655 119.4431 120.679 120.5258 118.7953 120.6902 120.5373 118.7725 120.6735 120.5414 118.7851 119.9874 119.9814 120.0313 120.0526 119.273 120.6743 120.0405 119.9529 120.0066 120.0487 119.944 120.0073 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 A32 A33 1 1 13 13 2 2 19 19 -1 -2 180.0112 estimate D2E/DX2|estimate D2E/DX2 180.0184 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 13 13 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 14 14 4 4 15 15 3 3 16 16 4 4 17 17 2 2 5 5 7 7 19 19 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 5 10 6 8 6 8 9 14 9 14 11 16 11 16 10 15 10 15 12 17 12 17 2 10 2 10 9 18 9 18 12 19 12 19 11 20 11 20 6 18 6 18 8 20 8 20 -89.9986 89.9931 0.022 179.9992 179.9803 -0.0424 -0.0342 -179.8761 -179.9916 0.1665 0.0433 -179.975 -179.9993 -0.0175 0.0016 179.9554 -179.9751 -0.0214 0.0154 -179.9861 179.9921 -0.0093 -179.9857 0.0226 -0.1431 179.8651 -0.0135 179.8538 -179.968 -0.1008 -0.0164 179.9848 -179.9984 0.0027 0.0118 -179.9986 -179.9868 0.0028 -179.9902 0.1444 0.0015 -179.8639 -0.0115 179.999 179.9874 -0.0022 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-06 110 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4003 LenP2D= 14356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.36D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00979 0.01782 0.01980 0.01996 0.02001 0.02081 0.02089 0.02092 0.02093 0.02101 0.02112 0.02164 0.02169 0.02171 0.02180 0.02183 0.02555 0.03474 0.14475 0.15324 0.15999 0.16000 0.16001 0.16007 0.16013 0.16054 0.22001 0.22312 0.22694 0.23071 0.24299 0.24744 0.25891 0.34933 0.35034 0.35042 0.35060 0.35172 0.35267 0.35345 0.38943 0.41179 0.41752 0.42285 0.43667 0.45095 0.45655 0.45737 0.45804 0.46571 0.48612 0.49297 1.11704 1.14840 RFO step: Lambda=-1.06928696D-06. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.00016974 0.00010287 0.00000315 0.00002003 0.00003980 0.00011848 0.00012323 0.00015895 0.00002216 0.00036754 0.00004477 0.00001364 0.00039621 0.00003349 0.00115906 0.00055684 0.01028602 0.00516115 0.00144050 0.00064169 0.00122153 0.00600178 0.44427523 0.43265470 0.43040727 0.42688803 0.42388066 0.42008751 0.41762924 0.41409220 0.41186243 0.38234889 0.36814907 0.36585104 0.21592482 0.18763970 0.11630063 0.08800677 0.06115522 0.05219897 0.03512464 0.01461315 0.00261199 0.00053374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000542 0.000088 0.000245 0.000036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.276261e-07 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 9 13 4 5 7 6 8 9 14 10 15 11 16 12 17 10 18 12 19 20 1.2233 1.3842 1.2065 1.4504 1.4305 1.4356 1.4347 1.4328 1.4035 1.0954 1.392 1.0962 1.3966 1.0964 1.3972 1.0965 1.4393 1.0944 1.432 1.0955 1.0954 -DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 9 4 4 5 3 3 6 3 3 9 4 4 10 3 3 11 4 4 12 2 2 5 6 6 9 7 7 12 8 8 11 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 5 7 7 6 8 8 9 14 14 10 15 15 11 16 16 12 17 17 5 10 10 9 18 18 12 19 19 11 20 20 179.9949 119.3625 118.8788 121.7587 118.6451 119.1378 122.2171 120.5652 119.8018 119.633 121.3071 118.9707 119.7222 120.6745 118.9819 120.3436 120.7188 118.9422 120.339 120.6974 119.1243 120.1783 119.9418 121.2022 118.856 120.3933 120.0788 119.5279 120.1969 120.2064 119.5967 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A32 1 13 2 19 -1 180.0608 -DE/DX|=|0.0001 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 13 13 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 14 14 4 4 15 15 3 3 16 16 4 4 17 17 2 2 5 5 7 7 19 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 9 9 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 5 10 6 8 6 8 9 14 9 14 11 16 11 16 10 15 10 15 12 17 12 17 2 10 2 10 9 18 9 18 12 19 12 19 11 20 11 20 6 18 6 18 8 20 8 -94.5623 85.4556 -0.0462 179.9416 -179.9836 0.0042 0.0224 -179.9007 179.958 0.0348 0.016 179.9618 -179.9198 0.026 0.003 -179.9824 -179.9844 0.0303 -0.0181 179.9839 179.9692 -0.0289 -179.9378 0.0441 -0.0145 179.9674 0.0635 -179.9971 -179.9512 -0.0118 -0.0225 179.9906 -179.9676 0.0456 0.012 -179.9962 -179.99 0.0019 179.8945 -0.0463 -0.0877 179.9715 0.0085 -179.9834 179.9954 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,6,10,5,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:20O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6s9;s7;s8s11;s1s2;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.355853 0.000000 5.066424 3.708622 0.000000 5.558978 4.207483 1.415268 0.000000 3.900498 2.419401 1.404330 2.432918 0.000000 5.052387 3.692339 2.432834 1.404376 2.788645 0.000000 6.077021 4.869417 1.404385 2.432867 2.450017 3.712022 0.000000 6.873615 5.611828 2.432989 1.404425 3.712155 2.450128 2.788719 0.000000 3.170087 1.398699 2.432834 2.808783 1.395161 2.414207 3.723904 4.213137 0.000000 3.898166 2.416284 2.808428 2.432849 2.413826 1.395303 4.212742 3.724037 1.391645 0.000000 7.292206 6.117153 2.432749 2.808578 3.723755 4.212882 1.395023 2.414159 4.865528 5.060575 0.000000 7.637099 6.426731 2.808523 2.432768 4.212783 3.723920 2.413874 1.395235 5.060743 4.865557 1.391711 0.000000 1.176726 1.179127 4.281220 4.787521 3.024970 4.265812 5.379490 6.163457 2.149196 3.022153 6.626986 6.959404 0.000000 3.917540 2.642700 2.163630 3.422082 1.089040 3.877641 2.691398 4.592914 2.150865 3.396652 4.081096 4.854649 3.127632 0.000000 5.797940 4.557412 3.425444 2.169861 3.876485 1.088028 4.598524 2.702497 3.391501 2.143172 4.863547 4.092137 5.080390 4.965408 0.000000 6.115174 5.012754 2.170074 3.425639 2.702631 4.598703 1.088128 3.876656 4.092235 4.863533 2.142756 3.391177 5.466222 2.485251 5.557266 0.000000 7.467132 6.243242 3.425550 2.169969 4.598675 2.702733 3.876433 1.087905 4.863885 4.092443 3.391292 2.142900 6.781361 5.552652 2.498015 4.964221 0.000000 3.933471 2.659590 3.895421 3.411172 3.403644 2.147527 5.299679 4.595077 2.159139 1.087054 6.118206 5.826932 3.144628 4.299117 2.450931 5.936744 4.778382 0.000000 8.124947 7.019283 3.414818 3.894642 4.600770 5.298936 2.153729 3.398546 5.831343 6.119836 1.086064 2.151321 7.500803 4.774319 5.933886 2.461066 4.284760 7.185853 0.000000 8.670885 7.495726 3.894670 3.414895 5.298920 4.601024 3.398358 2.153894 6.120112 5.831508 2.151397 1.086146 8.019036 5.924751 4.786506 4.284702 2.461274 6.741090 2.478045 0.000000 2.1946832 0.4765071 0.4188502 -9.91868 -9.91628 -9.91592 -9.91313 -9.90997 -9.90973 -9.90911 -9.90875 -1.05483 -0.94773 -0.81755 -0.76582 -0.71911 -0.69689 -0.66531 -0.60266 -0.57844 -0.55656 -0.51938 -0.48046 -0.46975 -0.45176 -0.43842 -0.43497 -0.42247 -0.41047 -0.39627 -0.38259 -0.37546 -0.36758 -0.34980 -0.32908 -0.31233 -0.30652 -0.28843 -0.26718 -0.26313 -0.23148 -0.20022 -0.08147 -0.04447 -0.04044 -0.01850 0.01672 0.04512 0.05699 0.09909 0.10521 0.11535 0.12883 0.12983 0.13443 0.14318 0.16844 0.18864 0.20350 0.20714 0.22096 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5.622602 0.000000 8.693869 6.287446 3.476210 2.185383 4.668327 2.740107 3.937897 1.096550 4.926685 4.126635 3.450543 2.168459 7.480560 5.628488 2.513042 5.034340 0.000000 4.499677 2.652997 3.948576 3.462299 3.444043 2.171104 5.383979 4.678409 2.188516 1.094383 6.200161 5.906185 3.481975 4.344178 2.502488 6.003567 4.842600 0.000000 9.301205 7.085502 3.454772 3.944730 4.664803 5.379082 2.164246 3.438413 5.899567 6.198650 1.095458 2.190222 8.170251 4.840036 6.002684 2.499509 4.347719 7.278142 0.000000 9.973919 7.564827 3.948741 3.453777 5.379137 4.673104 3.439958 2.166063 6.199803 5.901038 2.190893 1.095365 8.759554 6.008815 4.840069 4.348270 2.502143 6.835123 2.512928 0.000000 2.5550783 0.3957242 0.3426548 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3939 LenP2D= 14054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -552.384643339690 -552.410754986425 -0.026111646735 -552.527079079666 -0.116324093241 -551.790837704829 0.736241374838 -552.499428533137 -0.708590828309 -552.589441935215 -0.090013402078 -552.590855458263 -0.001413523047 -552.590985042285 -0.000129584022 -552.591013975944 -0.000028933659 -552.591016448780 -0.000002472836 -552.590949101661 0.000067347119 -552.590949012979 0.000000088682 -552.590949170787 -0.000000157808 -552.590949185218 -0.000000014431 -552.590949200598 -0.000000015380 -552.590949201419 -0.000000000821 -552.590949201450 -0.000000000031 -552.590949201448 0.000000000002 -552.590949201 18 5.509712730453e+02 -2.646742632781e+03 8.630779630291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84658153e-01 2.13325280e-01 -4.76384600e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.038747649 -0.014780118 0.048865460 -0.035610297 0.018891379 -0.088005217 0.005188942 -0.009136733 -0.001688678 -0.005312502 0.011629842 0.002533028 0.016618743 -0.004203308 -0.004369107 0.018565206 0.011019085 -0.001302289 -0.017418454 -0.015486916 0.000780631 -0.022512268 0.002176481 0.004122876 -0.043650883 -0.012999926 -0.019706326 -0.011873998 0.029992613 0.005508368 0.008546392 -0.024011210 -0.004958477 -0.006469430 0.025486248 0.004836788 0.057128398 -0.019725502 0.054278787 0.001240634 -0.004228153 -0.001625702 -0.002978381 0.004332375 0.001286488 0.003756919 -0.004496917 -0.001326139 0.000766925 0.006085269 0.000777585 0.005251490 0.002579592 -0.001285100 -0.004031851 -0.004930380 -0.000029712 -0.005953233 0.001806279 0.001306736 0.088005217 0.021361135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.633188803400 -552.633207271176 -0.000018467776 -552.633207098553 0.000000172623 -552.633207487247 -0.000000388693 -552.633207535574 -0.000000048328 -552.633207552006 -0.000000016432 -552.633207553969 -0.000000001963 -552.633207554253 -0.000000000284 -552.633207554268 -0.000000000015 -552.633207554272 -0.000000000005 -552.633207554 10 5.498588547995e+02 -2.597984549910e+03 8.394170638751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 V V V V V V V V V V V V V -18.808479 -14.047746 -10.040934 -9.982445 -9.932522 -9.929941 -9.925323 -9.923612 -9.923384 -9.918742 -9.918273 -9.917918 -9.917864 -1.005225 -0.897909 -0.809298 -0.765947 -0.719836 -0.701791 -0.670919 -0.618456 -0.578132 -0.553244 -0.527378 -0.476631 -0.468843 -0.430048 -0.423481 -0.419016 -0.416340 -0.407042 -0.393425 -0.384407 -0.379253 -0.364483 -0.348907 -0.324195 -0.319469 -0.306722 -0.279938 -0.263937 -0.257369 -0.225311 -0.203568 -0.086215 -0.062239 -0.025525 0.004032 0.006960 0.047083 0.065182 0.092851 0.103219 0.107237 0.120469 0.122660 0.125033 0.129428 0.140683 0.172209 0.191427 0.197290 0.209876 0.221618 0.231396 0.237094 0.245619 0.251980 0.259911 0.291267 0.293470 0.299678 0.301325 0.318645 0.327469 0.339633 0.347692 0.350744 0.352706 0.359839 0.367299 0.374735 0.383989 0.392048 0.400165 0.404759 0.406700 0.413415 0.428118 0.444992 0.455445 0.469199 0.491849 0.531204 0.536465 0.554027 0.570611 0.583389 0.608131 0.623662 0.627588 0.650753 0.661713 0.702085 0.719476 0.726562 0.753329 0.787998 0.790742 0.805649 0.858512 0.885215 0.910463 0.927567 0.946983 0.955885 0.971458 0.997822 1.032069 1.050615 1.118948 1.147701 1.189481 1.201366 1.211671 1.277520 1.315757 1.336632 1.408856 1.457667 1.615751 22.238941 22.356852 22.446670 22.533549 22.556433 22.569176 22.658038 22.678393 22.714833 22.743715 22.771545 31.478665 41.463135 29.117906 22.042961 15.954410 15.957624 15.953939 15.953735 15.954412 15.954393 15.953507 15.955789 15.954358 15.956031 15.954747 2.758549 2.195363 1.531098 1.610739 1.633919 1.691275 1.648769 1.712160 1.523142 1.333838 1.647168 1.111829 1.331075 1.958924 2.035583 1.453202 1.340997 1.448450 1.415867 1.334206 1.389902 1.037630 1.362327 1.329417 1.526961 1.413268 1.297025 1.277081 2.154339 1.365049 1.396461 1.465311 1.550634 1.422628 2.359358 1.860788 2.313324 2.049239 1.152510 1.336537 1.206966 1.740889 1.206516 1.196829 1.127323 1.185142 1.438618 1.313207 1.326475 1.204995 1.157215 1.128854 1.402973 1.316238 1.299855 1.256088 1.379763 1.748048 1.938782 1.396555 1.531910 1.959631 1.449767 1.761714 1.679166 1.519652 1.417163 1.725989 1.467569 2.022531 1.479942 2.104346 2.125270 1.480519 2.312722 1.529338 2.065657 2.002157 2.235807 1.535880 1.497141 2.263178 2.713462 2.374412 2.327759 2.286077 2.929165 2.250933 2.847230 2.649249 2.519149 2.573198 2.462086 2.145087 2.322879 2.511351 2.413831 2.485015 3.106060 4.623804 2.880914 2.986920 2.937271 3.057977 3.062618 3.066902 2.970544 2.614829 2.635879 2.820756 2.745750 2.881598 2.758734 2.882229 3.514701 2.920176 2.971978 4.874836 57.413230 57.404757 57.407444 57.407866 57.402311 57.400726 57.403787 57.404539 57.398117 57.389414 57.376241 80.067517 105.845687 5.498588547995D+02 PT1061.100S 2017-04-22T22:46:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C C C H H H H H H H -0.107639 -0.045186 0.420576 0.396029 -0.567300 -0.413535 -0.430844 -0.418633 0.302265 -0.403756 -0.246093 -0.246333 0.040214 0.257031 0.245848 0.245657 0.245200 0.253297 0.236848 0.236354 0.00000 -9.92994 -9.92532 -9.92361 -9.92338 -9.91874 -9.91827 -9.91792 -9.91786 -1.00522 -0.89791 -0.80930 -0.76595 -0.71984 -0.70179 -0.67092 -0.61846 -0.57813 -0.55324 -0.52738 -0.47663 -0.46884 -0.43005 -0.42348 -0.41902 -0.41634 -0.40704 -0.39342 -0.38441 -0.37925 -0.36448 -0.34891 -0.32420 -0.31947 -0.30672 -0.27994 -0.26394 -0.25737 -0.22531 -0.20357 -0.08622 -0.06224 -0.02553 0.00403 0.00696 0.04708 0.06518 0.09285 0.10322 0.10724 0.12047 0.12266 0.12503 0.12943 0.14068 0.17221 0.19143 0.19729 0.20988 0.22162 0.23140 0.23709 0.24562 0.25198 0.25991 0.29127 0.29347 0.29968 0.30132 0.31864 0.32747 0.33963 0.34769 0.35074 0.35271 0.35984 0.36730 0.37473 0.38399 0.39205 0.40017 0.40476 0.40670 0.41341 0.42812 0.44499 0.45545 0.46920 0.49185 0.53120 0.53647 0.55403 0.57061 0.58339 0.60813 0.62366 0.62759 0.65075 0.66171 0.70209 0.71948 0.72656 0.75333 0.78800 0.79074 0.80565 0.85851 0.88522 0.91046 0.92757 0.94698 0.95588 0.97146 0.99782 1.03207 1.05062 1.11895 1.14770 1.18948 1.20137 1.21167 1.27752 1.31576 1.33663 1.40886 1.45767 1.61575 22.23894 22.35685 22.44667 22.53355 22.55643 22.56918 22.65804 22.67839 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13262 0.85904 0.99041 0.84362 1.02602 1.16583 1.16130 0.20827 0.39289 0.39883 1.15893 0.83139 0.81766 0.53120 0.99196 1.09556 1.07145 -0.27932 0.34809 0.36114 1.17436 0.81385 0.75629 0.44115 0.92088 0.91447 0.76997 -0.11545 -0.29448 0.20494 1.17435 0.81386 0.75609 0.44795 0.92527 0.90864 0.77402 -0.09246 -0.29723 0.20356 1.17434 0.81397 0.74975 0.58274 0.91314 0.93273 0.77931 0.16344 0.21891 0.24724 1.17438 0.81402 0.75395 0.54849 0.92169 0.93586 0.75509 0.09737 0.13866 0.24599 1.17438 0.81403 0.75350 0.54801 0.92190 0.93050 0.76044 0.08518 0.17013 0.24949 1.17438 0.81403 0.75360 0.54789 0.91327 0.94142 0.75754 0.06212 0.19376 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-63.7604 -78.5071 4.0224 0.5678 1.0680 -10.1732 12.4600 -2.2868 4.0224 0.5678 1.0680 -164.5767 3.4947 0.6302 -7.8913 22.3797 7.4981 12.2834 -0.9513 1.1648 -2.2913 -3792.7056 -546.8744 -90.7399 163.8930 69.7363 31.2065 -13.0223 44.0556 -24.9217 -600.9008 -575.6910 -131.6091 -6.5085 14.4746 3.5621 0 -552.6332076 4.378E-9 1.594E-4 -7.5635367,9.2636843,-1.7001476,2.9905385,0.422147,0.7940504 C01 [X(C11H7N1O1)] -1.4748879 0.2923178 0.0615487 @ -0.000467321 0.000124328 -0.000057824 0.000550662 -0.000219736 -0.000025407 -0.000089705 0.000266796 0.000000479 0.000140827 -0.000353196 -0.000047978 0.000014308 0.000177267 -0.000007181 -0.000079460 0.000116944 0.000033416 0.000085327 0.000021552 -0.000011721 0.000072082 0.000095212 -0.000025444 -0.000624598 -0.000005802 0.000043917 -0.000075842 -0.000058473 -0.000069640 0.000028201 0.000019861 0.000025103 -0.000017683 -0.000032114 -0.000007940 0.000438996 -0.000072950 0.000113505 -0.000009266 -0.000025231 0.000034818 0.000016398 -0.000040481 -0.000001792 -0.000030378 0.000015997 0.000028840 0.000003103 -0.000024887 -0.000010417 0.000034955 -0.000016874 -0.000001493 -0.000012402 0.000051599 -0.000004527 0.000021795 -0.000039811 -0.000008714 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,6,10,5,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:20O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6s9;s7;s8s11;s1s2;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000016718 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C11H7NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,11,8,7,6,10,5,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:20O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6s9;s7;s8s11;s1s2;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2875.inp" -scrdir="/scratch/" chk=000016718-Freq.chk nprocshared=8 mem=21GB #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 000016718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000620 0.000160 0.064547 0.011921 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.094170e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.0754228880 144 340 144 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,6,10,5,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:20O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6s9;s7;s8s11;s1s2;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.429759 0.000000 6.081461 3.730623 0.000000 6.669446 4.239865 1.450387 0.000000 4.688727 2.422631 1.430518 2.486904 0.000000 6.042502 3.703688 2.481312 1.434665 2.839599 0.000000 7.143095 4.926303 1.435565 2.485082 2.503802 3.787874 0.000000 8.102160 5.672505 2.485996 1.432782 3.789519 2.510555 2.841349 0.000000 3.813911 1.384152 2.461324 2.855935 1.403497 2.451356 3.782791 4.288456 0.000000 4.685890 2.434478 2.854491 2.464002 2.464203 1.391986 4.289753 3.782096 1.439295 0.000000 8.461340 6.168783 2.461069 2.849347 3.776236 4.283632 1.396570 2.452651 4.922365 5.127514 0.000000 8.887613 6.485367 2.853454 2.459695 4.283798 3.782548 2.454553 1.397163 5.128659 4.923679 1.432041 0.000000 1.223260 1.206500 4.888138 5.446264 3.520463 4.854044 6.006237 6.878949 2.590652 3.523152 7.295852 7.675944 0.000000 4.535516 2.662396 2.191787 3.481336 1.095416 3.934958 2.743864 4.673847 2.165656 3.456251 4.134045 4.931384 3.507775 0.000000 6.813311 4.588503 3.473021 2.187107 3.935805 1.096207 4.667830 2.741197 3.446650 2.156936 4.924795 4.131850 5.672506 5.031155 0.000000 7.049589 5.052952 2.188232 3.476157 2.731905 4.665744 1.096442 3.937791 4.129261 4.929450 2.167886 3.451731 6.004246 2.514171 5.622601 0.000000 8.693869 6.287446 3.476210 2.185383 4.668328 2.740108 3.937898 1.096550 4.926686 4.126635 3.450543 2.168460 7.480561 5.628488 2.513042 5.034340 0.000000 4.499677 2.652998 3.948576 3.462299 3.444044 2.171103 5.383979 4.678408 2.188516 1.094383 6.200161 5.906185 3.481975 4.344178 2.502488 6.003567 4.842600 0.000000 9.301206 7.085502 3.454772 3.944731 4.664803 5.379082 2.164246 3.438413 5.899566 6.198650 1.095458 2.190222 8.170252 4.840036 6.002683 2.499509 4.347719 7.278142 0.000000 9.973919 7.564827 3.948741 3.453777 5.379137 4.673105 3.439958 2.166064 6.199803 5.901038 2.190894 1.095365 8.759554 6.008815 4.840069 4.348270 2.502143 6.835123 2.512927 0.000000 C11H7NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,11,8,7,6,10,5,13,4,3,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.2,13.1/rA:20O1N2C3C3C3C3C3C3C3C3C3C3C2HHHHHHH/rB:;;s3;s3;s4;s3;s4;s2s5;s6s9;s7;s8s11;s1s2;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.5550781 0.3957242 0.3426548 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= 4278 NPrTT= 22449 LenC2= 3939 LenP2D= 14054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -552.439092453707 -552.397055366428 0.042037087279 -552.500700820840 -0.103645454412 -552.258189757120 0.242511063720 -552.617683104772 -0.359493347651 -552.630586279111 -0.012903174340 -552.633146557329 -0.002560278218 -552.633236571764 -0.000090014435 -552.633241189112 -0.000004617348 -552.633242962576 -0.000001773464 -552.633206288594 0.000036673982 -552.633206292223 -0.000000003629 -552.633206330590 -0.000000038367 -552.633206373392 -0.000000042802 -552.633206388210 -0.000000014818 -552.633206388676 -0.000000000466 -552.633206388721 -0.000000000046 -552.633206388722 -0.000000000001 -552.633206389 18 5.498587872507e+02 -2.597984246509e+03 8.394168299812e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 2818572288 MDV= 2763987219 LenX= 2763987219 LenY= 2763966042 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.98D-15 1.59D-09 XBig12= 7.82D+02 1.77D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.98D-15 1.59D-09 XBig12= 1.90D+02 4.88D+00. 60 vectors produced by pass 2 Test12= 6.98D-15 1.59D-09 XBig12= 1.02D+00 1.33D-01. 60 vectors produced by pass 3 Test12= 6.98D-15 1.59D-09 XBig12= 4.84D-04 4.04D-03. 51 vectors produced by pass 4 Test12= 6.98D-15 1.59D-09 XBig12= 2.01D-07 6.86D-05. 11 vectors produced by pass 5 Test12= 6.98D-15 1.59D-09 XBig12= 1.71D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 6.98D-15 1.59D-09 XBig12= 4.14D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.419 -4.018 121.485 0.027 0.010 47.407 536.816 -11.753 265.239 0.090 0.048 68.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT522.799S 2017-04-22T22:47:42.000+02:00 -18.80848 -14.04775 -10.04094 -9.98245 -9.93253 -9.92994 -9.92533 -9.92361 -9.92339 -9.91875 -9.91828 -9.91792 -9.91787 -1.00523 -0.89791 -0.80930 -0.76595 -0.71984 -0.70179 -0.67092 -0.61846 -0.57813 -0.55324 -0.52738 -0.47663 -0.46884 -0.43005 -0.42348 -0.41902 -0.41634 -0.40705 -0.39343 -0.38441 -0.37926 -0.36449 -0.34891 -0.32420 -0.31947 -0.30672 -0.27994 -0.26394 -0.25737 -0.22531 -0.20357 -0.08622 -0.06224 -0.02553 0.00403 0.00696 0.04708 0.06518 0.09282 0.10322 0.10724 0.12046 0.12266 0.12503 0.12943 0.14067 0.17221 0.19141 0.19728 0.20987 0.22161 0.23136 0.23708 0.24560 0.25197 0.25984 0.29123 0.29346 0.29966 0.30129 0.31867 0.32749 0.33962 0.34766 0.35070 0.35269 0.35984 0.36730 0.37467 0.38399 0.39201 0.40017 0.40476 0.40667 0.41342 0.42810 0.44500 0.45545 0.46920 0.49185 0.53124 0.53648 0.55406 0.57060 0.58340 0.60815 0.62367 0.62759 0.65076 0.66172 0.70209 0.71949 0.72657 0.75335 0.78800 0.79074 0.80567 0.85852 0.88520 0.91045 0.92757 0.94691 0.95587 0.97138 0.99784 1.03209 1.05060 1.11889 1.14770 1.18948 1.20134 1.21168 1.27748 1.31575 1.33661 1.40886 1.45767 1.61574 22.23894 22.35685 22.44666 22.53355 22.55643 22.56917 22.65803 22.67839 22.71483 22.74371 22.77154 31.47866 41.46313 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 O N C C C C C C C C C C C H H H H H H H -0.178835 0.071985 0.414056 0.386028 -0.575622 -0.385558 -0.407633 -0.406936 0.396360 -0.399923 -0.237780 -0.238296 -0.134971 0.257400 0.243684 0.240944 0.241597 0.250744 0.231378 0.231377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.178835 0.071985 0.414056 0.386028 -0.318222 -0.141874 -0.166689 -0.165339 0.396360 -0.149179 -0.006402 -0.006919 -0.134971 0.00000 1.48319589e+00 2.54085599e-01 9.68271975e-04 2.48418506e+02 -4.01841150e+00 1.21485381e+02 2.65688863e-02 9.93695385e-03 4.74074741e+01 -44.6142 -5.8863 -0.0005 -0.0005 -0.0004 6.6756 15.5610 56.4191 148.9251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.5637 56.3749 148.9235 182.0787 276.9336 314.0954 346.3226 403.3918 441.8213 471.6062 478.3096 487.3590 515.7781 533.3633 607.8720 651.9538 653.3997 758.0775 760.6993 782.2484 828.1858 862.0473 873.3486 913.4553 938.2314 962.2218 977.9686 994.3263 1023.1045 1082.3454 1132.3393 1155.1910 1174.5729 1224.6877 1246.4451 1274.8051 1347.9028 1398.7352 1419.6700 1430.4859 1439.5245 1499.9891 1524.9812 1576.7970 1606.6979 1638.3825 2391.3636 3122.7336 3127.8364 3131.5138 3144.8511 3147.7945 3163.8186 3165.4687 9.6115 7.5026 6.8431 3.6665 6.3532 5.1522 8.9448 3.1864 4.9992 7.0518 2.9135 11.7484 6.5404 3.5906 6.8434 6.8857 2.8008 4.8747 1.3085 2.5233 1.3526 5.5934 1.4986 1.7086 4.8726 1.3741 1.3923 1.3478 2.3042 2.5655 1.6964 1.2182 1.0771 2.0557 1.4640 1.7863 1.9322 4.2326 3.3966 2.6598 4.0243 3.9642 5.7696 7.2627 5.8502 6.8025 12.7390 1.0859 1.0893 1.0887 1.0949 1.0926 1.1001 1.0971 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