Gaussian 09 GINC-KIMIK2020 CBGUSER 000284168 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8184.inp" -scrdir="/scratch/" chk=000284168.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000284168 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 16 16 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 8 10 8 5 9 25 5 6 7 17 8 18 19 20 21 22 23 24 26 27 28 11 29 30 12 13 14 31 15 32 16 33 16 34 35 1.3745 1.4617 1.2096 1.4817 1.4892 1.0292 1.5594 1.5297 1.5308 1.1226 1.5342 1.1261 1.0962 1.0967 1.0962 1.0989 1.0957 1.0955 1.1032 1.1018 1.1021 1.5027 1.1069 1.1056 1.4032 1.4016 1.3965 1.0942 1.3983 1.0886 1.3993 1.0888 1.3983 1.0886 1.0885 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 8 5 5 9 5 5 5 6 6 7 3 3 3 4 4 8 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 3 3 3 26 26 27 1 1 1 11 11 29 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 25 25 6 7 17 7 17 17 4 8 18 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 5 5 26 27 28 27 28 28 11 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 118.3975 112.834 109.9969 109.3955 112.4006 109.5403 106.472 111.1792 108.3772 108.6918 109.3053 112.1019 108.4634 110.4394 108.3872 108.0463 111.8298 112.4083 111.0037 107.1547 107.0508 107.0968 111.8019 111.693 111.302 107.0866 107.3836 107.3167 122.0934 109.0413 128.8622 108.1766 114.7177 110.0899 108.192 107.0419 108.341 109.4482 109.0288 101.4151 112.4957 113.6267 110.1922 119.7771 120.3438 119.879 119.9847 119.5949 120.418 119.9187 120.2405 119.8402 120.1052 119.8796 120.0152 120.1475 119.8484 120.004 119.9626 120.0074 120.0299 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 10 10 8 8 8 9 9 9 25 25 25 5 5 5 25 25 25 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 3 3 4 4 18 18 1 1 29 29 30 30 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 11 29 30 4 8 18 4 8 18 26 27 28 26 27 28 3 8 18 3 8 18 3 8 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 1.7505 -177.659 85.9551 -37.4806 -153.7203 171.5759 -65.6297 53.5853 -65.9669 56.8274 176.0425 -176.1135 63.0305 -59.4638 61.093 -59.7629 177.7428 73.7191 -50.0611 -168.2426 -162.16 74.0599 -44.1216 -44.8013 -168.5815 73.237 -57.1065 63.4815 -176.5883 179.6857 -59.7263 60.2039 60.2872 -179.1248 -59.1946 -54.4713 65.5087 -174.561 70.3607 -169.6593 -49.729 -170.4287 -50.4487 69.4816 149.8343 -29.5232 -88.0155 92.627 30.3745 -148.983 -83.0097 97.0551 38.3545 -141.5807 164.4361 -15.4991 -179.4492 1.1156 0.4863 -178.9489 179.3922 -0.8865 -0.543 179.1784 -0.1017 179.8605 179.3288 -0.7091 0.2159 -179.8838 -179.5066 0.3938 -0.2264 179.8508 179.8115 -0.1113 0.1693 -179.908 -179.7309 0.1918 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-06 186 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8305 LenP2D= 27115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.86D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00308 0.00370 0.00483 0.00505 0.00655 0.00706 0.00995 0.01542 0.02021 0.02072 0.02088 0.02093 0.02104 0.02106 0.02112 0.02112 0.02120 0.02388 0.03203 0.04143 0.04469 0.04920 0.04982 0.05336 0.05399 0.05434 0.05556 0.05650 0.06409 0.06618 0.06754 0.07092 0.07402 0.11386 0.11834 0.14005 0.15585 0.15725 0.15968 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16026 0.16032 0.16103 0.16142 0.16555 0.17408 0.17701 0.18165 0.18938 0.21729 0.21998 0.22026 0.23131 0.23466 0.23864 0.24491 0.25381 0.26878 0.28336 0.28941 0.29575 0.30053 0.31130 0.31362 0.31569 0.33019 0.33216 0.33303 0.33466 0.33525 0.33543 0.33933 0.34061 0.34123 0.34150 0.34190 0.34268 0.34383 0.34866 0.34960 0.34981 0.34990 0.35345 0.36606 0.41690 0.41767 0.43025 0.45357 0.45832 0.45904 0.47634 0.53064 0.86830 RFO step: Lambda=-2.35204403D-07. 1 2 3 0.00179254 0.00000219 0.00000000 0.00000076 0.00000013 0.00000013 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 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 2.63768 2.86328 2.37375 2.78249 2.79563 1.94475 2.96039 2.92315 2.92233 2.09461 2.92394 2.08952 2.08844 2.08815 2.08935 2.08972 2.08890 2.08893 2.08665 2.10758 2.08858 2.85710 2.08536 2.08085 2.68256 2.67974 2.66875 2.07099 2.66966 2.07306 2.67416 2.07063 2.67285 2.07062 2.07096 2.03691 2.01146 1.93097 1.94438 1.97529 1.95048 1.81111 1.93767 1.88671 1.89570 1.93543 1.95198 1.89122 1.94222 1.87431 1.86486 1.95307 1.94583 1.91686 1.88960 1.87046 1.88520 1.94790 1.94723 1.92147 1.87760 1.87960 1.88750 2.15264 1.94793 2.18248 1.90433 1.99875 1.90919 1.88577 1.87845 1.88369 1.94292 1.87764 1.79301 1.95199 1.95594 1.93479 2.10198 2.10127 2.07994 2.10006 2.07898 2.10407 2.10390 2.08595 2.09332 2.09732 2.09178 2.09408 2.09399 2.09428 2.09491 2.09115 2.09662 2.09541 -0.01446 -3.13936 1.61171 -0.53262 -2.57518 2.92129 -1.18276 0.86830 -1.13660 1.04253 3.09359 -3.10356 1.06385 -1.05286 0.96110 -1.15468 3.01179 1.03945 -1.14519 3.10274 -3.04073 1.05782 -0.97744 -1.00132 3.09722 1.06197 -1.06139 1.05780 -3.13648 3.01199 -1.15200 0.93690 0.93440 3.05359 -1.14070 -1.21505 0.88611 2.98186 1.00837 3.10953 -1.07790 3.08056 -1.10147 0.99429 2.42065 -0.70390 -1.68717 1.47146 0.35385 -2.77071 -1.55657 1.58765 0.54448 -2.59449 2.72952 -0.40945 3.14114 0.01175 -0.00305 -3.13244 -3.14024 -0.00156 0.00395 -3.14056 0.00116 3.13965 3.13038 -0.01431 -0.00296 -3.14041 3.14157 0.00412 -0.00013 3.13887 -3.13862 0.00038 0.00102 -3.13798 3.13847 -0.00053 0.00013 -0.00008 0.00014 -0.00012 -0.00007 -0.00005 0.00009 -0.00002 0.00000 0.00001 -0.00011 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00010 0.00021 -0.00010 -0.00009 -0.00004 -0.00001 -0.00002 -0.00007 0.00007 -0.00020 0.00012 -0.00006 -0.00001 -0.00005 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00009 -0.00003 0.00001 -0.00009 -0.00005 -0.00009 0.00000 -0.00008 0.00000 -0.00009 -0.00002 -0.00006 -0.00003 -0.00003 -0.00018 0.00007 0.00004 0.00008 0.00006 0.00006 -0.00013 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00005 -0.00010 -0.00002 0.00014 -0.00009 -0.00010 -0.00007 0.00006 0.00006 -0.00006 -0.00013 -0.00005 0.00007 0.00016 0.00002 -0.00016 0.00024 -0.00007 -0.00003 -0.00003 0.00000 0.00001 0.00006 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00010 0.00013 0.00005 -0.00003 -0.00001 -0.00002 -0.00006 0.00008 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00040 -0.00054 0.00104 0.00108 0.00092 0.00001 0.00012 0.00010 0.00021 0.00032 0.00030 0.00005 0.00008 0.00010 -0.00013 -0.00011 -0.00008 0.00101 0.00091 0.00096 0.00111 0.00101 0.00106 0.00107 0.00097 0.00102 0.00161 0.00156 0.00151 0.00149 0.00143 0.00138 0.00149 0.00143 0.00138 0.00001 -0.00002 -0.00012 0.00014 0.00011 0.00001 0.00014 0.00010 0.00000 0.00090 0.00076 0.00102 0.00088 0.00092 0.00078 0.00014 0.00030 0.00012 0.00028 0.00020 0.00036 0.00017 0.00009 0.00001 -0.00007 -0.00019 -0.00019 -0.00003 -0.00003 0.00001 -0.00003 0.00010 0.00006 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00015 -0.00032 0.00003 -0.00023 -0.00013 -0.00008 0.00028 -0.00004 0.00008 -0.00003 -0.00031 -0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00008 0.00003 0.00002 0.00003 0.00003 0.00002 0.00001 0.00003 0.00000 0.00004 0.00001 0.00005 0.00001 0.00000 0.00014 0.00005 0.00005 0.00007 0.00033 0.00013 0.00001 -0.00005 -0.00017 -0.00029 0.00001 0.00007 -0.00022 0.00003 -0.00005 0.00015 -0.00003 0.00009 0.00004 -0.00013 -0.00004 0.00006 0.00014 0.00007 0.00001 -0.00009 -0.00012 -0.00003 -0.00016 -0.00004 0.00021 -0.00003 0.00013 -0.00006 0.00002 -0.00001 -0.00005 -0.00003 0.00004 0.00026 -0.00021 0.00005 -0.00007 -0.00016 0.00014 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00003 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-0.00152 0.00161 0.00141 0.00148 0.00128 0.00133 0.00113 -0.00011 -0.00029 0.00009 -0.00009 0.00010 0.00012 -0.00010 -0.00008 -0.00004 -0.00004 0.00014 0.00014 0.00006 0.00009 0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 2.63803 2.86286 2.37399 2.78215 2.79541 1.94463 2.96066 2.92309 2.92234 2.09465 2.92343 2.08957 2.08838 2.08811 2.08932 2.08965 2.08888 2.08891 2.08664 2.10756 2.08856 2.85709 2.08536 2.08088 2.68250 2.67972 2.66868 2.07100 2.66960 2.07305 2.67412 2.07062 2.67284 2.07060 2.07094 2.03687 2.01158 1.93106 1.94452 1.97568 1.95067 1.81099 1.93761 1.88654 1.89542 1.93549 1.95208 1.89098 1.94230 1.87416 1.86499 1.95319 1.94583 1.91680 1.88939 1.87049 1.88532 1.94799 1.94717 1.92142 1.87758 1.87965 1.88748 2.15232 1.94813 2.18261 1.90427 1.99885 1.90912 1.88580 1.87850 1.88364 1.94285 1.87770 1.79329 1.95176 1.95589 1.93485 2.10187 2.10137 2.07994 2.10007 2.07892 2.10413 2.10390 2.08595 2.09334 2.09733 2.09179 2.09407 2.09398 2.09425 2.09494 2.09115 2.09659 2.09544 -0.01553 -3.14119 1.61356 -0.53047 -2.57325 2.92039 -1.18344 0.86768 -1.13712 1.04223 3.09335 -3.10354 1.06380 -1.05286 0.96076 -1.15508 3.01144 1.03926 -1.14561 3.10220 -3.04052 1.05780 -0.97757 -1.00142 3.09690 1.06152 -1.05930 1.05971 -3.13446 3.01355 -1.15062 0.93839 0.93644 3.05545 -1.13872 -1.21504 0.88612 2.98179 1.00902 3.11017 -1.07734 3.08078 -1.10124 0.99442 2.41975 -0.70558 -1.68787 1.46998 0.35310 -2.77223 -1.55496 1.58906 0.54596 -2.59321 2.73084 -0.40832 3.14103 0.01146 -0.00296 -3.13253 -3.14014 -0.00145 0.00385 -3.14064 0.00112 3.13961 3.13052 -0.01417 -0.00290 -3.14031 -3.14158 0.00419 -0.00013 3.13887 -3.13862 0.00038 0.00101 -3.13799 3.13842 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000025 0.007355 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.096948e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 8 10 8 5 9 25 5 6 7 17 8 18 19 20 21 22 23 24 26 27 28 11 29 30 12 13 14 31 15 32 16 33 16 34 35 1.3958 1.5152 1.2561 1.4724 1.4794 1.0291 1.5666 1.5469 1.5464 1.1084 1.5473 1.1057 1.1052 1.105 1.1056 1.1058 1.1054 1.1054 1.1042 1.1153 1.1052 1.5119 1.1035 1.1011 1.4196 1.4181 1.4122 1.0959 1.4127 1.097 1.4151 1.0957 1.4144 1.0957 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 8 5 5 9 5 5 5 6 6 7 3 3 3 4 4 8 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 3 3 3 26 26 27 1 1 1 11 11 29 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 25 25 6 7 17 7 17 17 4 8 18 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 5 5 26 27 28 27 28 28 11 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 116.7063 115.2482 110.6361 111.4045 113.1756 111.7542 103.769 111.0201 108.1007 108.6155 110.892 111.8404 108.3588 111.2809 107.3898 106.8486 111.9029 111.4877 109.8279 108.2658 107.1697 108.0139 111.6066 111.5681 110.0919 107.5784 107.6932 108.1459 123.3374 111.6083 125.0467 109.1102 114.52 109.3884 108.0466 107.6275 107.9275 111.3211 107.581 102.7317 111.841 112.0671 110.8553 120.4346 120.3937 119.1715 120.3246 119.117 120.5546 120.5448 119.5164 119.9386 120.1677 119.8504 119.9817 119.9767 119.9935 120.0294 119.8143 120.1272 120.0583 -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 = -0.0001|-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 = 0.0|-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 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 10 10 8 8 8 9 9 9 25 25 25 5 5 5 25 25 25 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 5 6 6 6 17 17 17 3 3 4 4 18 18 1 1 29 29 30 30 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 11 29 30 4 8 18 4 8 18 26 27 28 26 27 28 3 8 18 3 8 18 3 8 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -0.8284 -179.8719 92.3441 -30.517 -147.5469 167.3777 -67.7671 49.7496 -65.1224 59.7328 177.2496 -177.8209 60.9538 -60.3245 55.0667 -66.1586 172.5631 59.5562 -65.6146 177.7739 -174.2208 60.6084 -56.0031 -57.3714 177.4578 60.8463 -60.8129 60.6077 -179.707 172.5743 -66.005 53.6803 53.537 174.9576 -65.3571 -69.6174 50.7704 170.8482 57.7752 178.163 -61.7591 176.5029 -63.1093 56.9685 138.6933 -40.3307 -96.6677 84.3083 20.2741 -158.7499 -89.1851 90.9655 31.1964 -148.6531 156.3897 -23.4598 179.9742 0.673 -0.1745 -179.4758 -179.9223 -0.0895 0.2263 -179.9408 0.0664 179.8889 179.3575 -0.82 -0.1694 -179.932 -180.0016 0.2359 -0.0072 179.8441 -179.8295 0.0218 0.0583 -179.7931 179.8208 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262486 0.000000 3.620687 2.940672 0.000000 3.174677 3.346780 2.480980 0.000000 2.370405 2.478980 1.481742 1.559445 0.000000 3.795921 3.228784 3.126611 1.529734 2.567121 0.000000 3.097995 4.113632 3.799703 1.530770 2.524279 2.524949 0.000000 1.374493 1.209552 2.501971 2.540964 1.534166 2.937500 3.131474 0.000000 3.983761 3.331983 1.489172 3.831141 2.475028 4.525934 4.955328 3.040928 0.000000 1.461673 2.725041 4.866045 4.499687 3.753450 4.827863 4.312924 2.436529 5.040798 0.000000 2.420186 3.292634 5.267154 5.518595 4.429179 5.958989 5.501001 3.173314 5.002122 1.502717 0.000000 3.192238 3.089417 5.149259 5.916860 4.676052 6.189979 6.234600 3.389262 4.657955 2.514266 1.403203 0.000000 3.323955 4.619470 6.227778 6.440215 5.345128 7.079720 6.213460 4.306150 5.830706 2.520079 1.401621 2.427567 0.000000 4.436810 4.327668 6.030697 7.111094 5.751007 7.462993 7.468744 4.622093 5.236065 3.798308 2.424407 1.396474 2.799387 0.000000 4.533627 5.523528 6.973680 7.552852 6.307413 8.215984 7.452856 5.330855 6.301147 3.803064 2.423807 2.798112 1.398298 2.422307 0.000000 4.988657 5.406198 6.889009 7.849872 6.485566 8.385755 8.009701 5.463531 6.037134 4.302312 2.799636 2.422507 2.423681 1.399315 1.398252 0.000000 4.153626 4.253370 2.565870 1.122566 2.164431 2.164030 2.169060 3.476246 3.948524 5.539635 6.458865 6.801609 7.315485 7.912476 8.359090 8.628674 0.000000 2.422753 3.277441 2.126131 2.192654 1.126067 3.512730 2.626470 2.166113 2.668779 3.853349 4.375055 4.808671 5.022002 5.762208 5.942582 6.271369 2.573560 0.000000 4.349953 3.236205 2.830626 2.188318 2.815976 1.096166 3.489945 3.222853 4.196899 5.353033 6.312769 6.305276 7.510605 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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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 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AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335220 0.000000 3.608872 2.952058 0.000000 3.342309 3.307606 2.503463 0.000000 2.435773 2.490811 1.472429 1.566569 0.000000 4.207207 3.309191 3.037171 1.546867 2.598902 0.000000 3.243453 3.935878 3.871426 1.546430 2.577078 2.549573 0.000000 1.395799 1.256133 2.501451 2.570545 1.547281 3.146204 3.066921 0.000000 3.935532 3.482726 1.479382 3.852428 2.492963 4.482844 5.048527 3.094554 0.000000 1.515180 2.783793 4.880095 4.669965 3.847072 5.265768 4.415706 2.478903 5.049513 0.000000 2.499501 3.453657 5.342324 5.744280 4.610266 6.373367 5.707377 3.306060 5.085126 1.511913 0.000000 3.343675 3.355106 5.343377 6.200530 4.959265 6.598028 6.461642 3.631792 4.915317 2.544676 1.419551 0.000000 3.358051 4.771959 6.264246 6.662976 5.501412 7.494484 6.483346 4.407397 5.841555 2.542873 1.418055 2.447117 0.000000 4.585186 4.617878 6.255109 7.419838 6.064645 7.857501 7.753576 4.880397 5.536918 3.842467 2.456407 1.412241 2.823854 0.000000 4.596998 5.732080 7.058751 7.811218 6.516289 8.624989 7.772475 5.483361 6.374092 3.843176 2.458227 2.828039 1.412721 2.448137 0.000000 5.102157 5.670480 7.056551 8.147674 6.763875 8.787307 8.336600 5.682361 6.238113 4.352019 2.840107 2.450619 2.448081 1.415105 1.414412 0.000000 4.193544 4.254894 2.646223 1.108420 2.123510 2.164900 2.171260 3.472814 3.957863 5.614192 6.594658 7.046618 7.410991 8.184799 8.501116 8.851347 0.000000 2.429075 3.302950 2.101492 2.170753 1.105724 3.523273 2.753786 2.146736 2.662331 3.932581 4.584709 5.135029 5.212481 6.140638 6.206176 6.619446 2.415552 0.000000 4.816348 3.568950 2.747894 2.211240 2.884294 1.105153 3.519938 3.577002 4.162253 5.894401 6.828183 6.858705 7.981851 8.019179 8.999558 9.018173 2.486656 3.862970 0.000000 3.891027 2.682433 3.428221 2.205912 2.876310 1.104999 2.866265 2.836043 4.734641 4.681902 5.821871 5.982388 7.041464 7.289768 8.182494 8.292685 3.097900 3.874002 1.791059 0.000000 5.047223 4.318644 4.037536 2.185282 3.548959 1.105635 2.742356 4.131573 5.507775 6.068173 7.283896 7.589724 8.375118 8.884300 9.564894 9.794276 2.532574 4.341335 1.779103 1.788598 0.000000 2.848214 3.520181 4.286698 2.207652 2.924797 2.802006 1.105831 2.823243 5.388056 3.720309 5.136632 5.916505 5.990922 7.271564 7.333259 7.893776 3.104954 3.234148 3.852628 2.674703 3.056843 0.000000 3.135862 4.412620 4.128276 2.206838 2.774885 3.520957 1.105398 3.328836 5.085810 4.375433 5.563176 6.474456 6.116632 7.687047 7.388825 8.091908 2.550258 2.493892 4.385017 3.864685 3.779947 1.784128 0.000000 4.326717 4.867893 4.672819 2.188120 3.530052 2.810614 1.105416 4.111747 5.948718 5.418360 6.763100 7.521170 7.529331 8.832898 8.840589 9.427243 2.488103 3.724060 3.789482 3.260090 2.547802 1.785450 1.790239 0.000000 4.035258 2.737038 1.029117 2.759309 2.072489 2.725555 4.205097 2.721692 2.087796 5.135767 5.635621 5.456477 6.714266 6.400697 7.502701 7.366083 3.039854 2.969031 2.191012 2.987112 3.753005 4.490073 4.687630 4.921960 0.000000 5.008970 4.262523 2.115996 4.607097 3.425611 5.030607 5.936306 4.073426 1.104205 6.063973 6.015716 5.665946 6.778520 6.141820 7.181594 6.890390 4.574889 3.669919 4.483129 5.340187 6.017824 6.324636 6.040646 6.756077 2.403005 0.000000 3.582547 3.033844 2.191323 4.337039 2.845591 4.882490 5.380027 2.851501 1.115281 4.425557 4.236995 3.894850 5.039913 4.450324 5.481411 5.221221 4.680670 3.060393 4.659861 4.886102 5.966908 5.504123 5.422856 6.370250 2.556157 1.796145 0.000000 4.041541 4.195907 2.120303 4.109137 2.758270 5.044657 5.128642 3.524297 1.105230 5.243999 5.227423 5.268460 5.741010 5.809364 6.241489 6.274619 4.058834 2.462794 4.849193 5.398691 6.000524 5.576377 4.933099 6.030569 2.987075 1.783240 1.795616 0.000000 2.126884 2.400237 5.010188 4.701538 4.057835 4.968230 4.521476 2.555579 5.342050 1.103528 2.178320 2.716647 3.413877 4.102958 4.596369 4.872082 5.743041 4.418285 5.588202 4.196215 5.739535 3.682446 4.739583 5.443691 5.045961 6.279030 4.702918 5.737000 0.000000 2.060019 3.734682 5.652075 5.064478 4.451406 5.769440 4.471386 3.264587 5.897312 1.101141 2.179293 3.438412 2.689454 4.612558 4.086585 4.873030 5.979684 4.378717 6.531121 5.227650 6.439094 3.718607 4.289370 5.387194 5.984121 6.954621 5.364863 5.958897 1.815347 0.000000 3.396249 2.668475 4.947178 5.817263 4.672931 5.977460 6.217487 3.294977 4.686402 2.740666 2.174895 1.095919 3.436783 2.183813 3.923890 3.446972 6.708399 5.080749 6.167573 5.281603 6.971893 5.647374 6.413443 7.232897 4.865937 5.360901 3.690518 5.251988 2.513255 3.764978 0.000000 3.432874 5.256084 6.601149 6.674051 5.659118 7.634732 6.268785 4.691624 6.305735 2.745793 2.178796 3.440804 1.097015 3.920868 2.178559 3.441904 7.383883 5.231452 8.231887 7.244851 8.426967 5.795117 5.769082 7.258948 7.139197 7.309939 5.645183 6.078244 3.733417 2.464831 4.341068 0.000000 5.394483 5.005322 6.587190 7.967980 6.603855 8.258015 8.451546 5.460586 5.798942 4.719221 3.447573 2.176115 3.919578 1.095729 3.441411 2.180104 8.716599 6.790025 8.296684 7.668581 9.307524 7.984533 8.473513 9.517772 6.608920 6.232932 4.684588 6.194812 4.808799 5.568547 2.514792 5.016592 0.000000 5.411658 6.747344 7.898523 8.606048 7.327622 9.520945 8.481548 6.395987 7.164745 4.719583 3.449434 3.923761 2.178082 3.441841 1.095725 2.179990 9.238022 6.894495 9.922451 9.128277 10.436227 8.083314 7.987710 9.529638 8.419116 7.965557 6.334817 6.900799 5.544404 4.782823 5.019608 2.507967 4.347866 0.000000 6.163231 6.654162 7.894747 9.143036 7.715515 9.780777 9.384614 6.697191 6.948644 5.447923 3.936011 3.443644 3.441410 2.181814 2.180451 1.095906 9.804491 7.546039 9.952196 9.303040 10.807239 8.971860 9.117474 10.480524 8.201830 7.494536 5.931394 6.953601 5.947845 5.948840 4.353672 4.347397 2.512725 2.511680 0.000000 1.0057737 0.2639292 0.2398845 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8237 LenP2D= 26734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.685877022469 -710.727335737927 -0.041458715458 -710.915702894773 -0.188367156846 -710.135622086018 0.780080808756 -710.947316192085 -0.811694106068 -711.028735993169 -0.081419801084 -711.030161103901 -0.001425110732 -711.030268312035 -0.000107208134 -711.030284114775 -0.000015802740 -711.030311143393 -0.000027028618 -711.030310873869 0.000000269523 -711.030311564684 -0.000000690814 -711.030311615588 -0.000000050904 -711.030311668304 -0.000000052717 -711.030311670028 -0.000000001724 -711.030311670079 -0.000000000050 -711.030311670074 0.000000000004 -711.030311670 17 7.081251618043e+02 -3.897119349839e+03 1.357869049551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03266509e-01 2.73620580e-01 6.49523961e-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 33 34 35 8 8 7 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 1 1 1 0.006729248 0.019471748 0.010900557 -0.000465630 -0.060978972 -0.030977989 -0.010335246 0.000514487 0.005420923 0.003296528 0.006202413 0.005667071 0.011816552 -0.002177879 0.010933840 0.002986040 -0.003595403 -0.003190858 -0.000569232 0.006076313 -0.003556543 0.009216760 0.047997275 0.031056229 0.010530010 -0.000944447 0.002597809 -0.007742555 0.005664383 -0.011120838 0.002286920 0.006174257 -0.010476903 0.005937537 -0.008787302 -0.005539455 -0.001253280 0.005538158 0.000271676 0.000767983 -0.009535489 0.001475836 -0.006719439 0.006286093 0.005789482 -0.006904060 -0.005100017 0.006321583 -0.009301536 -0.002699134 -0.002504189 0.003829517 -0.008304696 -0.009360824 0.002485765 -0.005993416 0.000539524 -0.005061661 0.000324984 -0.002794176 0.004446987 0.003742152 -0.001778169 -0.002677945 -0.000578066 -0.001707594 -0.000670251 0.002848223 0.006147876 0.005377708 0.002825767 -0.004005440 0.002160973 -0.000395450 -0.001638132 -0.000354169 -0.001492325 0.000785380 -0.006229329 -0.002317341 -0.002957353 0.000135602 0.002426005 0.000112519 -0.001044867 -0.000120339 0.001080882 -0.005254167 -0.004096831 -0.001084046 -0.000559471 0.000278258 -0.000923468 0.000117430 0.005275705 -0.001422610 0.000044969 -0.004711250 0.000402885 -0.003548994 0.002421491 0.002524995 -0.003474698 -0.002239357 0.003009523 0.060978972 0.010161717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.041416173690 -711.041485688650 -0.000069514960 -711.041483358881 0.000002329769 -711.041502597242 -0.000019238360 -711.041501713724 0.000000883518 -711.041503069061 -0.000001355337 -711.041503194328 -0.000000125267 -711.041503232052 -0.000000037724 -711.041503233505 -0.000000001453 -711.041503233587 -0.000000000082 -711.041503233597 -0.000000000010 -711.041503233607 -0.000000000010 -711.041503234 12 7.074134018003e+02 -3.853436422797e+03 1.336536260406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 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 -18.804015 -18.759282 -13.981462 -10.020102 -9.957619 -9.937200 -9.920638 -9.912451 -9.912285 -9.911771 -9.910569 -9.908116 -9.907171 -9.906037 -9.879814 -9.877171 -1.001848 -0.925569 -0.824320 -0.782653 -0.722636 -0.707463 -0.678912 -0.651614 -0.624706 -0.611188 -0.577920 -0.551760 -0.542301 -0.518841 -0.489836 -0.467621 -0.459387 -0.426802 -0.424796 -0.415138 -0.404548 -0.401805 -0.389710 -0.386258 -0.378503 -0.369801 -0.356918 -0.353725 -0.347249 -0.338298 -0.331298 -0.329979 -0.321442 -0.313429 -0.309245 -0.297427 -0.287966 -0.286184 -0.280744 -0.256252 -0.232332 -0.230892 -0.224076 -0.170949 -0.053968 -0.044995 -0.042370 0.054651 0.069070 0.087712 0.097842 0.098666 0.106860 0.110702 0.121335 0.125134 0.128307 0.132331 0.135595 0.137988 0.145676 0.150009 0.154263 0.164636 0.166415 0.168130 0.176491 0.182885 0.185974 0.189196 0.200406 0.201452 0.217682 0.220810 0.225873 0.229243 0.231866 0.237212 0.258522 0.265131 0.270248 0.277499 0.281803 0.287779 0.298172 0.306491 0.312796 0.318350 0.331081 0.337052 0.345646 0.349486 0.353788 0.360303 0.363771 0.369345 0.380017 0.388027 0.390674 0.396512 0.402008 0.412501 0.419318 0.425370 0.436452 0.445937 0.463009 0.476823 0.481520 0.482817 0.494284 0.499559 0.520590 0.531842 0.542577 0.569001 0.597053 0.610077 0.620884 0.643022 0.655055 0.664137 0.682672 0.711580 0.739897 0.773949 0.786169 0.788958 0.810338 0.835463 0.856733 0.873680 0.899068 0.907630 0.914825 0.929222 0.959659 0.972682 0.984123 0.989727 1.008891 1.028158 1.037287 1.048127 1.061484 1.077190 1.086900 1.096244 1.105291 1.131521 1.136421 1.147060 1.155338 1.179786 1.192111 1.212035 1.259734 1.266935 1.287767 1.322290 1.358872 1.414338 1.489850 1.507735 1.742807 1.790935 22.299420 22.410155 22.516966 22.542014 22.552034 22.576748 22.593744 22.642382 22.645227 22.651427 22.668829 22.678533 22.770971 31.523027 41.523585 41.574739 29.115381 29.116804 22.048970 15.956343 15.957743 15.957883 15.955449 15.956318 15.954911 15.956095 15.955916 15.954793 15.958278 15.959319 15.956902 15.956825 2.481838 2.806403 1.765053 1.502412 1.447189 1.575985 1.607689 1.623004 1.554140 1.355187 1.554237 1.434323 1.573689 1.431481 1.574970 1.126679 1.236091 1.357513 1.388916 1.495449 1.429060 1.226983 1.658187 1.295407 1.212919 1.282060 1.086105 1.401523 1.439007 1.132444 1.065310 1.101938 1.171466 1.477411 1.631514 1.595389 1.310951 1.330809 1.415073 2.279065 1.678480 1.152611 1.963094 1.759717 1.659700 2.148817 1.396319 2.091775 1.281806 1.143730 1.337306 1.576386 1.207194 1.117982 1.217605 1.148018 1.253347 1.298038 1.191450 1.324151 1.334844 1.198484 1.181236 1.102603 1.020600 1.148676 1.241473 1.239037 1.659246 1.492291 1.206807 1.487253 1.191776 0.988810 1.416125 1.483579 1.348216 1.533609 1.377606 1.468311 1.525979 1.438938 1.438059 1.476193 1.655531 1.736675 1.546651 1.604798 1.294908 1.630383 1.933222 1.751746 1.720903 1.812123 1.806372 1.687193 1.661321 1.873027 2.199375 1.837367 1.847180 1.868692 1.970634 2.301010 2.295548 2.217349 2.040048 1.909982 2.022865 2.122757 2.214717 1.920741 2.010997 2.433768 2.041583 2.134654 2.084410 2.276858 2.806627 2.107005 2.274168 1.893740 2.232145 2.634359 2.461081 2.452554 2.448164 2.514741 2.762741 2.712022 2.677150 2.881166 2.877869 2.933046 2.913946 2.938304 2.951825 3.092302 2.937336 2.869853 2.955708 2.939071 2.979397 2.791065 2.798146 2.676427 2.667182 2.725457 2.650071 2.635682 2.665976 2.668088 2.681984 2.643856 2.715305 2.654186 2.694048 2.825011 2.813744 2.708225 2.857576 3.149540 3.140874 3.559277 5.031692 5.397970 57.408866 57.408619 57.409452 57.399308 57.403934 57.399825 57.398577 57.397332 57.397571 57.387917 57.394984 57.376020 57.381223 80.072284 105.847888 105.838649 7.074134018003D+02 PT3040.300S 2018-03-30T05:19:20.000+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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 H H H -0.236034 -0.221975 -0.294558 -0.058647 -0.196993 -0.734121 -0.733980 0.210778 -0.656484 -0.512120 0.486194 -0.360837 -0.415031 -0.243997 -0.227516 -0.237748 0.235477 0.244456 0.216429 0.230648 0.220955 0.242120 0.218736 0.212766 0.261509 0.225624 0.220712 0.225758 0.235660 0.223805 0.280840 0.239458 0.233215 0.231109 0.233791 0.00000 -9.93720 -9.92064 -9.91245 -9.91229 -9.91177 -9.91057 -9.90812 -9.90717 -9.90604 -9.87981 -9.87717 -1.00185 -0.92557 -0.82432 -0.78265 -0.72264 -0.70746 -0.67891 -0.65161 -0.62471 -0.61119 -0.57792 -0.55176 -0.54230 -0.51884 -0.48984 -0.46762 -0.45939 -0.42680 -0.42480 -0.41514 -0.40455 -0.40180 -0.38971 -0.38626 -0.37850 -0.36980 -0.35692 -0.35373 -0.34725 -0.33830 -0.33130 -0.32998 -0.32144 -0.31343 -0.30925 -0.29743 -0.28797 -0.28618 -0.28074 -0.25625 -0.23233 -0.23089 -0.22408 -0.17095 -0.05397 -0.04499 -0.04237 0.05465 0.06907 0.08771 0.09784 0.09867 0.10686 0.11070 0.12133 0.12513 0.12831 0.13233 0.13559 0.13799 0.14568 0.15001 0.15426 0.16464 0.16642 0.16813 0.17649 0.18289 0.18597 0.18920 0.20041 0.20145 0.21768 0.22081 0.22587 0.22924 0.23187 0.23721 0.25852 0.26513 0.27025 0.27750 0.28180 0.28778 0.29817 0.30649 0.31280 0.31835 0.33108 0.33705 0.34565 0.34949 0.35379 0.36030 0.36377 0.36935 0.38002 0.38803 0.39067 0.39651 0.40201 0.41250 0.41932 0.42537 0.43645 0.44594 0.46301 0.47682 0.48152 0.48282 0.49428 0.49956 0.52059 0.53184 0.54258 0.56900 0.59705 0.61008 0.62088 0.64302 0.65505 0.66414 0.68267 0.71158 0.73990 0.77395 0.78617 0.78896 0.81034 0.83546 0.85673 0.87368 0.89907 0.90763 0.91483 0.92922 0.95966 0.97268 0.98412 0.98973 1.00889 1.02816 1.03729 1.04813 1.06148 1.07719 1.08690 1.09624 1.10529 1.13152 1.13642 1.14706 1.15534 1.17979 1.19211 1.21204 1.25973 1.26694 1.28777 1.32229 1.35887 1.41434 1.48985 1.50774 1.74281 1.79094 22.29942 22.41015 22.51697 22.54201 22.55203 22.57675 22.59374 22.64238 22.64523 22.65143 22.66883 22.67853 22.77097 31.52303 41.52358 41.57474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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6PX 6PY 6PZ 3 N 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13246 0.85918 0.95501 0.90471 1.00091 1.18701 1.21037 0.20010 0.36834 0.43434 1.13252 0.85916 0.97292 0.85795 1.26959 1.06326 1.04691 0.44346 0.28752 0.32610 1.15936 0.83099 0.83271 0.76788 1.12476 0.93998 0.97799 0.39407 0.13533 0.14919 1.17437 0.81410 0.72659 0.56193 0.86728 0.85218 0.87908 0.10487 0.03536 0.03761 1.17438 0.81400 0.73070 0.62228 0.84715 0.85043 0.89467 0.08087 0.04359 0.13458 1.17424 0.81433 0.72274 0.70266 0.91697 0.90482 0.88745 0.22427 0.19349 0.18636 1.17425 0.81432 0.72403 0.69968 0.91488 0.87648 0.91362 0.20151 0.16094 0.22835 1.17472 0.81380 0.80945 0.29084 0.84997 0.78426 0.77796 0.04908 0.09030 0.13160 1.17428 0.81441 0.73260 0.69640 0.90017 0.92163 0.85658 0.18970 0.21079 0.14550 1.17440 0.81406 0.74228 0.72061 0.73391 0.97110 0.88831 0.06349 0.22861 0.15307 1.17439 0.81404 0.75847 0.36818 0.84555 0.91284 0.83000 0.01273 -0.22611 0.03668 1.17441 0.81403 0.75508 0.56210 0.85784 0.91641 0.83184 0.17490 0.06913 0.21408 1.17441 0.81406 0.75479 0.54694 0.84645 0.93759 0.82166 0.12575 0.20790 0.15576 1.17442 0.81415 0.75606 0.52130 0.84185 0.94054 0.82120 0.08066 0.15610 0.12329 1.17442 0.81416 0.75589 0.52091 0.85468 0.91751 0.83185 0.16884 -0.00472 0.19203 1.17443 0.81417 0.75696 0.53138 0.85245 0.91766 0.82819 0.16556 0.01437 0.17759 0.51397 0.25801 0.51346 0.23819 0.51224 0.27245 0.50934 0.25230 0.51049 0.27673 0.51122 0.27073 0.51089 0.27033 0.51086 0.27668 0.50268 0.22227 0.51291 0.26385 0.51086 0.27586 0.51290 0.26245 0.50848 0.25237 0.51492 0.26141 0.51208 0.22041 0.51573 0.25045 0.51573 0.25548 0.51592 0.25632 0.51575 0.25408 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 33 34 35 O O N 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 H H H -0.252432 -0.259402 -0.312263 -0.053381 -0.192642 -0.727349 -0.708057 0.228005 -0.642056 -0.489844 0.473239 -0.369825 -0.385313 -0.229560 -0.225560 -0.232768 0.228019 0.248351 0.215311 0.238357 0.212774 0.218054 0.218777 0.212461 0.275049 0.223246 0.213285 0.224645 0.239151 0.223673 0.267509 0.233816 0.228797 0.227760 0.230173 0.00000 -5.20304808e-01 2.65200299e-01 2.07960259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3225 0.6741 0.5286 1.5757 -93.3537 -90.6671 -96.4063 0.7074 -5.0777 -3.5054 0.1220 2.8086 -2.9306 0.7074 -5.0777 -3.5054 -66.3878 -48.6594 -44.1453 -23.6066 -10.1469 -1.6715 -25.5032 -8.9169 -8.4019 -0.9830 -4658.9688 -1013.8805 -861.6577 -334.5187 119.2742 -354.9668 185.3562 354.5240 190.1612 -853.8787 -885.7822 -311.2888 35.2604 109.8119 -118.6487 0 -711.0415032 2.765E-9 4.845E-5 0.0906984,2.08812,-2.1788184,0.525954,-3.7751315,-2.6061642 C01 [X(C13H19N1O2)] -0.5203048 0.2652003 0.2079603 @ -0.000200534 -0.000005295 -0.000020411 -0.000036214 -0.000087813 -0.000117637 -0.000095911 0.000042396 -0.000027642 -0.000004311 -0.000019603 -0.000052447 -0.000074939 -0.000152665 -0.000018440 0.000024976 0.000055691 0.000006308 0.000013751 -0.000005752 -0.000028205 0.000229798 0.000036864 0.000214976 0.000043412 0.000026662 -0.000053197 0.000121402 0.000057220 0.000020304 -0.000023279 0.000016837 0.000001866 0.000006123 -0.000000067 0.000029896 -0.000015624 -0.000006114 0.000009936 0.000008689 0.000009466 -0.000006416 0.000009358 0.000000588 0.000003726 0.000001109 -0.000004013 0.000003421 0.000012709 0.000023127 -0.000012859 0.000015964 -0.000004864 0.000013709 -0.000022595 -0.000004593 -0.000024785 0.000008225 -0.000009819 0.000002184 0.000001847 -0.000004290 0.000008699 0.000009242 0.000016510 0.000017293 -0.000000194 0.000000472 -0.000003762 -0.000003910 0.000000161 0.000002522 -0.000007224 0.000029883 0.000037055 0.000005191 -0.000006878 -0.000006841 -0.000000637 0.000000651 0.000007372 0.000003263 -0.000005862 -0.000008803 -0.000024233 -0.000011212 0.000006608 -0.000013986 0.000005474 -0.000005207 -0.000003940 0.000006030 -0.000008419 0.000001829 -0.000002433 0.000005068 -0.000001588 0.000003159 0.000002899 0.000005700 0.000000097 0.000000595 0.000006533 -0.000000016 0.000000633 202.1445999999999 AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000284168 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8948.inp" -scrdir="/scratch/" chk=000284168-Freq.chk nprocshared=4 mem=7GB #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 000284168 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 16 16 14 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 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000338 0.000077 0.083660 0.029288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009302e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.4452651317 198 460 198 60 60 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 35 35 35 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 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335220 0.000000 3.608872 2.952058 0.000000 3.342308 3.307606 2.503462 0.000000 2.435773 2.490812 1.472428 1.566569 0.000000 4.207207 3.309192 3.037171 1.546867 2.598903 0.000000 3.243452 3.935878 3.871425 1.546430 2.577078 2.549574 0.000000 1.395798 1.256133 2.501451 2.570545 1.547282 3.146204 3.066921 0.000000 3.935532 3.482726 1.479382 3.852428 2.492964 4.482845 5.048527 3.094555 0.000000 1.515181 2.783793 4.880095 4.669965 3.847072 5.265769 4.415706 2.478903 5.049514 0.000000 2.499502 3.453657 5.342324 5.744280 4.610266 6.373368 5.707378 3.306059 5.085126 1.511913 0.000000 3.343675 3.355105 5.343377 6.200530 4.959265 6.598028 6.461642 3.631792 4.915318 2.544676 1.419550 0.000000 3.358052 4.771959 6.264246 6.662976 5.501412 7.494485 6.483347 4.407397 5.841555 2.542873 1.418055 2.447117 0.000000 4.585186 4.617877 6.255109 7.419837 6.064644 7.857501 7.753576 4.880397 5.536917 3.842467 2.456407 1.412241 2.823853 0.000000 4.596998 5.732079 7.058751 7.811218 6.516288 8.624989 7.772475 5.483360 6.374091 3.843176 2.458227 2.828039 1.412720 2.448136 0.000000 5.102158 5.670480 7.056551 8.147673 6.763874 8.787307 8.336600 5.682360 6.238112 4.352019 2.840107 2.450619 2.448081 1.415104 1.414412 0.000000 4.193544 4.254894 2.646222 1.108420 2.123510 2.164900 2.171260 3.472814 3.957863 5.614193 6.594658 7.046619 7.410991 8.184799 8.501116 8.851347 0.000000 2.429074 3.302950 2.101492 2.170753 1.105724 3.523273 2.753786 2.146737 2.662331 3.932581 4.584709 5.135029 5.212481 6.140638 6.206175 6.619446 2.415553 0.000000 4.816347 3.568950 2.747894 2.211240 2.884295 1.105153 3.519938 3.577002 4.162254 5.894401 6.828183 6.858706 7.981851 8.019179 8.999558 9.018173 2.486657 3.862970 0.000000 3.891027 2.682434 3.428220 2.205912 2.876311 1.104999 2.866265 2.836044 4.734642 4.681903 5.821871 5.982389 7.041465 7.289768 8.182493 8.292685 3.097900 3.874003 1.791059 0.000000 5.047223 4.318645 4.037536 2.185282 3.548960 1.105635 2.742356 4.131574 5.507776 6.068173 7.283896 7.589724 8.375118 8.884300 9.564894 9.794276 2.532575 4.341336 1.779102 1.788598 0.000000 2.848214 3.520181 4.286697 2.207652 2.924797 2.802006 1.105831 2.823243 5.388057 3.720310 5.136632 5.916505 5.990922 7.271564 7.333259 7.893776 3.104954 3.234147 3.852627 2.674703 3.056844 0.000000 3.135861 4.412621 4.128275 2.206839 2.774885 3.520958 1.105398 3.328836 5.085810 4.375433 5.563176 6.474455 6.116632 7.687046 7.388824 8.091908 2.550258 2.493892 4.385017 3.864685 3.779948 1.784128 0.000000 4.326717 4.867893 4.672818 2.188121 3.530052 2.810614 1.105416 4.111747 5.948718 5.418360 6.763101 7.521170 7.529331 8.832897 8.840588 9.427243 2.488104 3.724060 3.789482 3.260090 2.547803 1.785450 1.790239 0.000000 4.035258 2.737039 1.029118 2.759309 2.072490 2.725555 4.205098 2.721693 2.087797 5.135768 5.635622 5.456478 6.714267 6.400697 7.502701 7.366083 3.039854 2.969032 2.191012 2.987112 3.753005 4.490073 4.687630 4.921960 0.000000 5.008969 4.262523 2.115996 4.607097 3.425611 5.030607 5.936306 4.073427 1.104205 6.063973 6.015716 5.665946 6.778520 6.141819 7.181594 6.890389 4.574889 3.669920 4.483130 5.340187 6.017824 6.324636 6.040646 6.756077 2.403005 0.000000 3.582547 3.033844 2.191324 4.337039 2.845591 4.882491 5.380028 2.851501 1.115281 4.425558 4.236995 3.894851 5.039913 4.450324 5.481410 5.221220 4.680671 3.060394 4.659861 4.886102 5.966909 5.504123 5.422856 6.370250 2.556157 1.796145 0.000000 4.041540 4.195906 2.120302 4.109136 2.758269 5.044657 5.128642 3.524297 1.105230 5.243999 5.227423 5.268460 5.741010 5.809364 6.241488 6.274619 4.058833 2.462794 4.849193 5.398691 6.000523 5.576376 4.933099 6.030569 2.987075 1.783239 1.795615 0.000000 2.126884 2.400237 5.010187 4.701538 4.057835 4.968230 4.521476 2.555578 5.342051 1.103527 2.178320 2.716647 3.413877 4.102958 4.596369 4.872082 5.743041 4.418285 5.588202 4.196215 5.739535 3.682446 4.739583 5.443691 5.045961 6.279030 4.702918 5.736999 0.000000 2.060019 3.734682 5.652075 5.064478 4.451406 5.769440 4.471387 3.264587 5.897312 1.101140 2.179293 3.438411 2.689454 4.612557 4.086585 4.873030 5.979685 4.378717 6.531122 5.227650 6.439094 3.718607 4.289370 5.387194 5.984121 6.954621 5.364864 5.958897 1.815346 0.000000 3.396249 2.668474 4.947177 5.817262 4.672931 5.977460 6.217487 3.294976 4.686402 2.740666 2.174894 1.095919 3.436782 2.183814 3.923889 3.446972 6.708398 5.080749 6.167573 5.281602 6.971892 5.647374 6.413442 7.232896 4.865937 5.360901 3.690518 5.251987 2.513255 3.764977 0.000000 3.432874 5.256084 6.601149 6.674051 5.659117 7.634733 6.268785 4.691624 6.305736 2.745792 2.178797 3.440804 1.097016 3.920869 2.178559 3.441905 7.383883 5.231451 8.231887 7.244851 8.426967 5.795117 5.769081 7.258948 7.139197 7.309939 5.645184 6.078245 3.733417 2.464831 4.341068 0.000000 5.394483 5.005321 6.587190 7.967979 6.603855 8.258015 8.451546 5.460585 5.798941 4.719220 3.447572 2.176114 3.919578 1.095729 3.441410 2.180104 8.716598 6.790024 8.296683 7.668581 9.307524 7.984532 8.473512 9.517772 6.608919 6.232931 4.684588 6.194812 4.808799 5.568546 2.514792 5.016592 0.000000 5.411658 6.747343 7.898523 8.606048 7.327621 9.520945 8.481548 6.395986 7.164745 4.719582 3.449433 3.923760 2.178082 3.441840 1.095725 2.179990 9.238022 6.894494 9.922451 9.128277 10.436227 8.083313 7.987710 9.529638 8.419116 7.965557 6.334816 6.900799 5.544404 4.782823 5.019607 2.507968 4.347865 0.000000 6.163232 6.654162 7.894747 9.143036 7.715516 9.780777 9.384615 6.697191 6.948644 5.447923 3.936011 3.443644 3.441410 2.181814 2.180451 1.095906 9.804491 7.546039 9.952196 9.303041 10.807240 8.971860 9.117474 10.480524 8.201830 7.494536 5.931395 6.953602 5.947845 5.948840 4.353672 4.347398 2.512724 2.511680 0.000000 C13H19NO2 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 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,9,16,14,15,12,13,10,4,11,5,8,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,15.1/rA:35OO1NCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s5;s3;s1;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0057737 0.2639292 0.2398845 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= 9045 NPrTT= 45543 LenC2= 8237 LenP2D= 26734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.10D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.705456656726 -710.695668872909 0.009787783818 -710.881115177878 -0.185446304970 -710.350462075295 0.530653102583 -710.999288838687 -0.648826763392 -711.038865500019 -0.039576661332 -711.041366689552 -0.002501189534 -711.041442151503 -0.000075461951 -711.041451880335 -0.000009728832 -711.041442193922 0.000009686413 -711.041442827370 -0.000000633449 -711.041442627998 0.000000199372 -711.041443182886 -0.000000554888 -711.041443236657 -0.000000053770 -711.041443237952 -0.000000001295 -711.041443238153 -0.000000000201 -711.041443238167 -0.000000000014 -711.041443238 17 7.074137657078e+02 -3.853436946475e+03 1.336536472398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025019. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.41D+02 6.44D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 4.56D+01 1.69D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 1.89D-01 6.63D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 3.02D-05 5.75D-04. 58 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 4.77D-09 6.85D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 3.08D-13 4.90D-08. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 2.57D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.717 -11.646 141.884 14.115 14.913 124.707 280.648 -23.334 249.312 34.120 53.605 249.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2200.100S 2018-03-30T05:28:40.000+02:00 -18.80401 -18.75928 -13.98147 -10.02011 -9.95761 -9.93721 -9.92060 -9.91244 -9.91226 -9.91176 -9.91055 -9.90809 -9.90717 -9.90604 -9.87982 -9.87719 -1.00185 -0.92557 -0.82432 -0.78263 -0.72264 -0.70746 -0.67890 -0.65161 -0.62471 -0.61119 -0.57792 -0.55175 -0.54230 -0.51884 -0.48984 -0.46760 -0.45938 -0.42680 -0.42479 -0.41513 -0.40455 -0.40181 -0.38971 -0.38626 -0.37850 -0.36980 -0.35692 -0.35373 -0.34725 -0.33830 -0.33130 -0.32997 -0.32144 -0.31342 -0.30924 -0.29742 -0.28797 -0.28619 -0.28075 -0.25625 -0.23232 -0.23088 -0.22407 -0.17096 -0.05396 -0.04499 -0.04236 0.05466 0.06907 0.08776 0.09785 0.09865 0.10686 0.11070 0.12133 0.12513 0.12832 0.13234 0.13560 0.13800 0.14569 0.15001 0.15426 0.16463 0.16642 0.16812 0.17649 0.18288 0.18599 0.18921 0.20040 0.20144 0.21768 0.22084 0.22586 0.22924 0.23187 0.23721 0.25851 0.26513 0.27026 0.27753 0.28178 0.28778 0.29816 0.30647 0.31281 0.31838 0.33109 0.33707 0.34567 0.34951 0.35382 0.36030 0.36380 0.36940 0.38002 0.38806 0.39067 0.39656 0.40210 0.41254 0.41938 0.42538 0.43645 0.44595 0.46299 0.47682 0.48155 0.48285 0.49431 0.49956 0.52058 0.53184 0.54258 0.56900 0.59707 0.61011 0.62090 0.64310 0.65508 0.66413 0.68265 0.71158 0.73985 0.77395 0.78621 0.78890 0.81033 0.83546 0.85677 0.87368 0.89909 0.90763 0.91483 0.92923 0.95965 0.97267 0.98412 0.98971 1.00892 1.02816 1.03729 1.04815 1.06148 1.07717 1.08690 1.09623 1.10527 1.13152 1.13643 1.14705 1.15534 1.17979 1.19210 1.21203 1.25973 1.26693 1.28778 1.32230 1.35888 1.41433 1.48984 1.50772 1.74280 1.79093 22.29944 22.41015 22.51698 22.54202 22.55204 22.57674 22.59375 22.64237 22.64522 22.65144 22.66885 22.67852 22.77099 31.52301 41.52359 41.57474 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 33 34 35 O O N 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 H H H -0.252459 -0.259375 -0.312155 -0.053466 -0.192920 -0.727298 -0.708015 0.228057 -0.642033 -0.489883 0.473772 -0.370203 -0.385322 -0.229605 -0.225584 -0.232784 0.228070 0.248374 0.215327 0.238346 0.212763 0.218014 0.218765 0.212475 0.275057 0.223241 0.213285 0.224633 0.239143 0.223620 0.267632 0.233830 0.228805 0.227740 0.230152 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 O O N C C C C C C C C C C C C C -0.252459 -0.259375 -0.037099 0.174604 0.055454 -0.060861 -0.058760 0.228057 0.019126 -0.027120 0.473772 -0.102571 -0.151492 -0.000800 0.002157 -0.002632 0.00000 -4.87988160e-01 -2.41211939e-01 -2.95971191e-01 1.86717324e+02 -1.16459936e+01 1.41883617e+02 1.41147002e+01 1.49132499e+01 1.24706535e+02 -20.7719 -11.6276 -5.7836 -0.0006 -0.0005 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