Gaussian 09 GINC-KIMIK2033 CBGUSER 000012862 EM64L-G09RevD.01 21-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 220.1782063999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4449.inp" -scrdir="/scratch/" chk=000012862.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 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 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 14 15 13 15 13 14 14 15 8 9 10 16 11 17 12 18 12 19 20 1.7824 1.7868 1.3431 1.3432 1.3403 1.3428 1.3402 1.3429 1.3427 1.3428 1.3948 1.3948 1.3949 1.0874 1.3949 1.0872 1.3949 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 14 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 4 2 2 5 3 3 4 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 14 15 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 4 5 5 5 6 6 4 6 6 101.2621 113.1513 113.1528 113.3725 120.0149 119.9838 120.0013 120.0043 121.2907 118.7042 119.9988 121.0518 118.9494 119.9963 120.0196 119.9841 119.9991 120.0099 119.991 120.0003 120.0025 119.9972 116.4749 116.4627 127.0624 116.6766 116.6935 126.6298 116.6634 116.7055 126.6312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 15 15 13 13 14 14 13 13 15 15 14 14 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 13 15 15 13 13 14 14 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 4 5 1 5 3 6 1 4 2 6 2 5 3 4 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 60.0018 -120.0218 -120.0021 60.0064 179.9835 -0.0261 -179.9961 0.0196 -179.9877 0.0219 179.9471 -0.0104 -179.9522 0.0053 -179.9946 -0.0104 179.9889 0.3096 0.0125 -179.6669 -179.9789 0.0439 -0.0024 -179.9796 -0.0151 -179.9369 179.6726 -0.2493 -0.0051 -179.9949 179.9726 -0.0172 0.0075 -179.9755 179.9294 -0.0537 0.0025 179.9856 179.9923 -0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 5460 NPrTT= 28295 LenC2= 4878 LenP2D= 16429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.91D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.01131 0.01860 0.02036 0.02152 0.02155 0.02157 0.02157 0.02158 0.02167 0.02233 0.02384 0.02452 0.02482 0.02842 0.06396 0.07284 0.15840 0.15953 0.15991 0.15999 0.16015 0.19753 0.21620 0.22004 0.22084 0.22901 0.24188 0.24995 0.25010 0.25269 0.25455 0.26399 0.27351 0.31656 0.35117 0.35158 0.35267 0.35275 0.35355 0.42230 0.42298 0.44058 0.46422 0.46473 0.47744 0.49528 0.51039 0.52191 0.53272 0.56501 0.56855 0.56984 0.59444 RFO step: Lambda=-2.56607685D-08. 1 2 3 0.00216581 0.00000177 0.00000000 0.00000107 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.50030 3.40328 2.60622 2.60444 2.59978 2.53567 2.58949 2.54013 2.55520 2.56047 2.66612 2.66615 2.67156 2.06820 2.67178 2.06826 2.67269 2.06937 2.67257 2.06937 2.07001 1.77634 1.98637 1.98592 1.94903 2.08125 2.07985 2.12050 2.07753 2.10044 2.10521 2.07757 2.10035 2.10526 2.09710 2.08762 2.09847 2.09698 2.08762 2.09858 2.09665 2.09329 2.09325 2.00349 2.10936 2.17034 2.02836 2.01644 2.23839 2.03153 2.01533 2.23633 1.58289 -1.61825 3.14018 -0.00213 3.14104 0.00019 3.14158 -0.00026 -3.14084 -0.00004 3.14116 -0.00008 -3.14121 0.00004 3.14150 0.00015 3.09090 -0.05440 0.01029 -3.13501 -3.09048 0.05515 -0.00982 3.13580 -0.00457 3.13656 3.14073 -0.00132 0.00364 -3.13667 3.14119 0.00088 -0.00138 3.14129 3.14068 0.00016 0.00185 -3.14082 -3.14103 -0.00051 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00005 -0.00004 -0.00003 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00016 0.00017 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00137 0.00140 0.00006 0.00005 0.00000 0.00001 -0.00007 -0.00002 0.00004 0.00002 0.00007 -0.00006 -0.00007 0.00005 0.00004 -0.00001 0.00005 0.00006 0.00002 0.00003 -0.00008 -0.00011 -0.00006 -0.00009 0.00003 0.00002 0.00002 0.00001 0.00005 0.00004 0.00008 0.00007 -0.00004 -0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00016 0.00012 0.00007 -0.00002 0.00005 -0.00013 0.00000 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00012 0.00007 0.00004 -0.00003 -0.00001 -0.00006 0.00009 -0.00003 0.00121 0.00122 -0.00040 0.00025 0.00032 -0.00036 -0.00022 0.00032 -0.00042 0.00030 0.00021 -0.00018 -0.00025 0.00013 0.00032 -0.00021 -0.00011 -0.00013 -0.00012 -0.00015 0.00005 0.00011 0.00007 0.00012 0.00006 0.00002 0.00009 0.00005 0.00005 -0.00002 -0.00001 -0.00008 0.00005 0.00007 0.00009 0.00011 -0.00010 -0.00013 -0.00003 -0.00006 -0.00004 -0.00001 -0.00002 -0.00002 -0.00011 0.00008 0.00004 0.00000 0.00002 -0.00009 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 -0.00015 0.00014 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00008 0.00005 0.00003 -0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00258 0.00262 -0.00034 0.00030 0.00031 -0.00035 -0.00028 0.00030 -0.00038 0.00032 0.00027 -0.00024 -0.00033 0.00018 0.00036 -0.00022 -0.00006 -0.00007 -0.00010 -0.00012 -0.00002 0.00000 0.00001 0.00003 0.00009 0.00005 0.00011 0.00006 0.00009 0.00002 0.00007 -0.00001 0.00001 0.00003 0.00006 0.00008 -0.00010 -0.00012 -0.00002 -0.00004 3.50026 3.40328 2.60620 2.60443 2.59967 2.53575 2.58953 2.54012 2.55522 2.56038 2.66612 2.66612 2.67154 2.06820 2.67179 2.06824 2.67268 2.06936 2.67254 2.06937 2.07001 1.77632 1.98636 1.98588 1.94906 2.08109 2.07999 2.12051 2.07752 2.10041 2.10524 2.07756 2.10039 2.10523 2.09709 2.08763 2.09847 2.09698 2.08762 2.09859 2.09666 2.09329 2.09324 2.00353 2.10928 2.17038 2.02839 2.01642 2.23837 2.03149 2.01539 2.23631 1.58547 -1.61563 3.13984 -0.00183 3.14135 -0.00016 3.14130 0.00005 -3.14122 0.00028 3.14143 -0.00032 -3.14153 0.00022 -3.14133 -0.00007 3.09084 -0.05447 0.01018 -3.13512 -3.09050 0.05514 -0.00981 3.13584 -0.00448 3.13660 3.14084 -0.00126 0.00374 -3.13666 3.14126 0.00087 -0.00137 3.14132 3.14073 0.00024 0.00175 -3.14094 -3.14105 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.007127 0.002166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.865422e-08 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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 14 15 13 15 13 14 14 15 8 9 10 16 11 17 12 18 12 19 20 1.8523 1.8009 1.3792 1.3782 1.3757 1.3418 1.3703 1.3442 1.3522 1.3549 1.4109 1.4109 1.4137 1.0944 1.4138 1.0945 1.4143 1.0951 1.4143 1.0951 1.0954 -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 = -0.0001|-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 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 7 13 13 14 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 4 2 2 5 3 3 4 1 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 14 15 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 4 5 5 5 6 6 4 6 6 101.7768 113.8104 113.7848 111.6711 119.2467 119.1666 121.4958 119.0336 120.3464 120.6196 119.0358 120.3411 120.6227 120.1547 119.6117 120.2336 120.1481 119.6118 120.2401 120.1293 119.9366 119.9341 114.7914 120.8574 124.3512 116.2167 115.5333 128.25 116.398 115.4696 128.1324 -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 13 13 7 7 15 15 13 13 14 14 13 13 15 15 14 14 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 13 15 15 13 13 14 14 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 4 5 1 5 3 6 1 4 2 6 2 5 3 4 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 90.693 -92.7189 179.9192 -0.1221 179.9682 0.0111 179.9995 -0.0149 -179.9571 -0.0025 179.9751 -0.0048 -179.9778 0.0022 -180.0055 0.0087 177.0954 -3.1168 0.5895 -179.6227 -177.0715 3.1597 -0.5629 179.6683 -0.2621 179.7115 179.9507 -0.0757 0.2088 -179.718 179.9769 0.0501 -0.0789 179.9828 179.9477 0.0094 0.1059 -179.9558 -179.9677 -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 0 220.1782063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.954624 0.000000 4.954737 4.570967 0.000000 2.669134 4.024252 2.286107 0.000000 2.668904 2.286225 4.024340 2.399580 0.000000 4.462215 2.286292 2.286590 2.399560 2.399545 0.000000 1.782416 5.175601 5.897537 3.749489 3.140512 5.117958 0.000000 2.758585 5.432807 5.735579 3.886665 3.651450 5.153312 1.394818 0.000000 2.758138 5.673827 7.145182 4.981699 3.862171 6.093325 1.394790 2.415887 0.000000 4.058802 6.135766 6.876394 5.187715 4.675083 6.152529 2.416005 1.394883 2.789773 0.000000 4.058510 6.350340 8.089732 6.051842 4.841585 6.959014 2.415964 2.789672 1.394942 2.415994 0.000000 4.572151 6.561554 7.972372 6.137742 5.187543 6.984970 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74103 1.22735 0.97772 1.00691 1.08585 0.83799 1.78852 1.80786 1.80076 0.21174 0.20871 0.21020 0.58345 0.83021 0.73462 0.18648 0.76781 0.60993 1.13100 0.86126 1.03465 0.89421 1.42560 1.11508 1.38413 0.47717 0.29840 0.47657 1.13100 0.86126 1.03474 0.89412 1.25758 1.31954 1.34742 0.38485 0.41103 0.45613 1.15974 0.83027 0.89655 0.70829 0.91291 1.15380 0.88143 -0.05323 0.25641 0.18000 1.15974 0.83027 0.89652 0.70310 1.02219 1.00930 0.91583 0.15528 0.00053 0.21471 1.15968 0.83040 0.89223 0.69711 1.06257 0.94613 0.95301 0.23338 -0.03656 0.28077 1.17435 0.81400 0.74575 0.58200 0.85363 0.85789 0.90449 0.09289 0.16510 0.02042 1.17437 0.81404 0.75674 0.50273 0.89367 0.82959 0.90532 0.12831 0.22069 -0.02662 1.17438 0.81404 0.75777 0.51687 0.87524 0.80252 0.94659 0.00753 0.13140 0.22094 1.17439 0.81412 0.75856 0.50097 0.87135 0.81500 0.93786 0.02334 0.15263 0.16329 1.17439 0.81413 0.75902 0.49820 0.88561 0.82274 0.91539 0.13989 0.20947 -0.01201 1.17439 0.81414 0.75861 0.51507 0.88881 0.81127 0.92104 0.14817 0.15804 0.04191 1.17438 0.81413 0.77514 0.53542 0.88693 0.88189 0.80435 0.13234 0.22112 0.20096 1.17436 0.81427 0.79344 0.22565 0.89500 0.78039 0.83378 0.19303 0.03949 0.17234 1.17436 0.81427 0.79297 0.22736 0.82127 0.86480 0.82259 0.11436 0.14204 0.15125 0.51770 0.22270 0.51692 0.22263 0.51890 0.23965 0.51890 0.23913 0.51928 0.23885 -3.2269 -0.3937 0.6017 3.3061 -88.7988 -100.8941 -86.5175 3.5574 -5.6781 3.2982 3.2713 -8.8239 5.5526 3.5574 -5.6781 3.2982 -45.3370 -27.8959 40.2754 -2.7518 -30.6497 -2.0682 -3.7855 -7.4324 13.8458 -2.4590 -3457.5223 -792.6000 -571.5250 122.9108 -109.7253 3.1106 41.0890 -22.3377 45.8042 -743.6403 -625.3700 -222.6499 27.0541 -1.5964 3.8219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1782063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.078645 0.000000 4.995222 4.619798 0.000000 2.685864 4.069468 2.311789 0.000000 2.766334 2.312314 4.070553 2.428549 0.000000 4.540063 2.310409 2.311152 2.425205 2.426019 0.000000 1.852277 4.985070 6.368600 4.119718 2.951374 5.291851 0.000000 2.824002 5.282024 7.053582 4.892526 3.527828 5.843759 1.410852 0.000000 2.822885 5.325212 7.074571 4.908822 3.562052 5.876296 1.410868 2.461889 0.000000 4.140251 5.860945 8.287001 6.179592 4.487737 6.847506 2.434160 1.413727 2.834275 0.000000 4.139614 5.900279 8.305156 6.192747 4.515017 6.875633 2.434304 2.834386 1.413846 2.451223 0.000000 4.660023 6.147689 8.846760 6.736466 4.909116 7.309833 2.808939 2.451072 2.451041 1.414325 1.414264 0.000000 1.800939 3.533626 3.537767 1.375742 1.370297 2.740668 2.834785 3.624817 3.644900 4.854370 4.869639 5.370411 0.000000 3.968607 1.379154 3.498821 2.690339 1.344177 1.352151 4.291464 4.773552 4.810567 5.645080 5.676768 6.047545 2.273814 0.000000 3.916275 3.500832 1.378212 1.341820 2.692381 1.354943 5.101618 5.777130 5.801070 6.964244 6.984409 7.495801 2.276762 2.239929 0.000000 2.947110 5.432210 6.821649 4.753625 3.693833 5.772607 2.179117 1.094445 3.450581 2.184621 3.928803 3.446360 3.647272 4.837652 5.625913 0.000000 2.945147 5.505504 6.859463 4.782818 3.750829 5.830052 2.179099 3.450571 1.094474 3.928720 2.184785 3.446385 3.682040 4.901356 5.668756 4.349763 0.000000 4.997885 6.400141 8.952812 6.922362 5.226213 7.480098 3.426947 2.174327 3.929337 1.095063 3.444527 2.181553 5.641650 6.287373 7.650103 2.512280 5.023777 0.000000 4.996868 6.463679 8.982396 6.943011 5.267523 7.525492 3.427074 3.929449 2.174435 3.444581 1.095063 2.181568 5.664778 6.337546 7.682437 5.023859 2.512465 4.351210 0.000000 5.755313 6.862505 9.860464 7.792661 5.862110 8.222297 3.904342 3.442548 3.442537 2.178650 2.178568 1.095405 6.420540 6.921754 8.497622 4.351340 4.351402 2.512372 2.512377 0.000000 1.0890104 0.2986968 0.2561323 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= 162 162 162 162 162 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 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= 5460 NPrTT= 28295 LenC2= 4826 LenP2D= 16200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.18D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1106.72369308251 -1106.35479408930 0.368898993205 -1106.83966623374 -0.484872144439 -1106.96800633935 -0.128340105606 -1106.97965050612 -0.011644166769 -1106.98986115559 -0.010210649471 -1106.99056055779 -0.000699402203 -1106.99073316946 -0.000172611673 -1106.99075381320 -0.000020643733 -1106.99075534022 -0.000001527026 -1106.99079216128 -0.000036821059 -1106.99079212379 0.000000037488 -1106.99079226738 -0.000000143583 -1106.99079238379 -0.000000116408 -1106.99079239733 -0.000000013549 -1106.99079239777 -0.000000000432 -1106.99079239778 -0.000000000016 -1106.99079239777 0.000000000010 -1106.99079240 18 1.103688628495e+03 -4.657619612859e+03 1.421191294277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26957145e+00 -1.54894385e-01 2.36730396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 9 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.004337055 0.026556917 -0.027806119 0.003360800 -0.023762141 0.003278756 0.017352036 0.013607564 0.009184229 0.016279091 0.015043850 0.005521604 0.004090668 -0.024389262 0.004325085 0.011263998 -0.004097010 0.007177557 -0.004096726 -0.011480209 0.004837205 0.007549268 0.008354452 0.010305900 -0.002982756 -0.004612562 -0.014382165 -0.000696527 0.002145462 0.009316848 -0.008572900 -0.004045471 -0.002991713 -0.010084360 -0.004693220 0.007487434 -0.024557206 0.007831511 -0.008449662 -0.004318949 0.014526712 -0.001019805 -0.008758718 -0.010248073 -0.008148245 0.005003832 0.004138054 -0.000285953 0.003173492 -0.001074634 -0.005004589 0.000422956 0.002069870 0.005843864 -0.003984720 -0.003622583 -0.003002258 -0.004780335 -0.002249229 0.003812024 0.027806119 0.010349338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.01035614789 -1107.01041867203 -0.000062524137 -1107.01041865229 0.000000019736 -1107.01041891456 -0.000000262266 -1107.01041901405 -0.000000099495 -1107.01041901475 -0.000000000701 -1107.01041901483 -0.000000000074 -1107.01041901487 -0.000000000040 -1107.01041901484 0.000000000022 -1107.01041901 9 1.102840423081e+03 -4.621976718650e+03 1.404007454702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -88.141001 -24.319245 -24.318845 -14.065311 -14.063445 -14.063259 -10.097418 -10.097111 -10.053248 -9.965266 -9.936503 -9.936448 -9.932311 -9.932061 -9.931876 -7.742275 -5.765434 -5.759462 -5.752446 -1.162527 -1.159787 -1.003535 -0.896078 -0.884843 -0.810835 -0.760751 -0.702375 -0.695824 -0.660832 -0.636797 -0.577832 -0.573098 -0.559704 -0.534042 -0.493181 -0.487971 -0.486402 -0.442604 -0.438265 -0.430603 -0.418215 -0.401729 -0.393777 -0.379839 -0.375769 -0.366068 -0.359383 -0.344992 -0.335197 -0.330032 -0.319499 -0.315288 -0.271845 -0.268887 -0.253864 -0.251824 -0.250775 -0.118590 -0.112565 -0.074871 -0.062558 -0.018841 -0.002704 0.017450 0.040545 0.065373 0.077326 0.096105 0.114214 0.120744 0.125545 0.131932 0.146254 0.156995 0.160247 0.188281 0.194815 0.196870 0.226827 0.236538 0.250104 0.252506 0.268517 0.278046 0.288510 0.298612 0.300346 0.306237 0.309359 0.320340 0.325873 0.338728 0.342654 0.343728 0.359865 0.361823 0.372201 0.382067 0.396450 0.399818 0.404489 0.428369 0.429986 0.441802 0.463131 0.475518 0.504076 0.523874 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22726 0.97895 1.00609 1.09471 0.86234 1.78870 1.79946 1.80632 0.21164 0.21039 0.20924 0.58499 0.71690 0.80509 0.22666 0.59643 0.77376 1.13103 0.86125 1.03454 0.90163 1.43879 1.16349 1.30813 0.48371 0.35443 0.44681 1.13103 0.86125 1.03457 0.90198 1.15610 1.39073 1.36359 0.34193 0.46792 0.47412 1.15973 0.83034 0.89101 0.72305 0.90517 1.08413 0.94996 -0.11845 0.26727 0.28423 1.15973 0.83031 0.89031 0.71923 1.09889 0.92912 0.91266 0.18062 0.00160 0.22098 1.15975 0.83034 0.89556 0.71796 1.05966 0.97022 0.90959 0.15253 0.10665 0.21850 1.17444 0.81399 0.74651 0.59100 0.81411 0.84081 0.91097 0.13721 0.10971 0.03636 1.17442 0.81407 0.75884 0.52196 0.86247 0.84524 0.89465 0.08247 0.21400 0.04474 1.17442 0.81408 0.75876 0.52276 0.85488 0.81821 0.92932 0.04157 0.08846 0.21314 1.17443 0.81416 0.75867 0.51532 0.85152 0.82448 0.92523 0.07583 0.10746 0.15756 1.17443 0.81416 0.75866 0.51518 0.85656 0.83726 0.90738 0.10795 0.19471 0.03782 1.17444 0.81417 0.75879 0.53190 0.87092 0.82794 0.89791 0.17407 0.15469 0.01508 1.17449 0.81422 0.78207 0.50006 0.89005 0.85106 0.78857 0.10386 0.17727 0.22804 1.17441 0.81429 0.79152 0.24693 0.91046 0.77852 0.79681 0.20325 0.06825 0.13908 1.17441 0.81431 0.79062 0.24853 0.79417 0.87141 0.82010 0.06792 0.18104 0.16594 0.51323 0.23198 0.51320 0.23164 0.51445 0.24821 0.51445 0.24817 0.51467 0.24834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F N N N C C C C C C C C C H H H H H 0.359978 -0.123820 -0.123227 0.023554 0.056552 -0.020757 -0.175114 -0.212880 -0.215593 -0.204659 -0.204105 -0.219903 -0.309697 0.076470 0.071566 0.254784 0.255154 0.237335 0.237377 0.236985 0.00000 -1.86428740e+00 7.02972941e-03 2.05996377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7385 0.0179 0.5236 4.7674 -94.4787 -97.6381 -86.3760 4.3407 -1.0198 7.7114 -1.6477 -4.8072 6.4549 4.3407 -1.0198 7.7114 -82.8135 -47.8073 21.7752 -8.9675 -37.4175 24.8664 -10.3041 -16.3280 5.8817 4.9472 -3972.8131 -800.3519 -486.4801 153.6104 153.1283 16.9508 134.7304 166.0921 134.6777 -794.1910 -668.6070 -217.8834 77.7190 69.3059 -2.4569 0 -1107.010419 2.729E-9 2.538E-5 -1.2250505,-3.5740305,4.799081,3.2272178,-0.7581855,5.7332712 C01 [X(C9H5F2N3S1)] -1.8642874 0.0070297 0.2059964 @ -0.000005556 -0.000024158 0.000011343 0.000003648 0.000000402 -0.000024069 -0.000016058 0.000000667 -0.000008658 -0.000074585 -0.000009201 -0.000008319 -0.000000611 -0.000044149 0.000004687 0.000005604 0.000043815 -0.000046890 0.000002762 0.000009267 0.000011816 -0.000009300 -0.000004873 -0.000001566 0.000015888 0.000017225 -0.000004693 0.000012128 0.000006594 0.000002249 -0.000015904 -0.000005208 0.000016882 0.000007427 -0.000004406 -0.000015309 0.000057287 0.000083217 -0.000021353 -0.000036764 -0.000000473 0.000022727 0.000055588 -0.000069311 0.000049340 0.000007323 -0.000005165 0.000004520 -0.000008072 0.000004687 0.000004163 0.000001550 -0.000007293 0.000002555 -0.000001106 0.000004796 -0.000000215 -0.000001248 0.000003567 0.000000788 220.1782063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000012862 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5F2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1782063999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7342.inp" -scrdir="/scratch/" chk=000012862-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 000012862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 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 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000083 0.000032 0.025375 0.009853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.613996e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.1184358110 168 392 168 57 57 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 0 220.1782063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.078645 0.000000 4.995223 4.619798 0.000000 2.685865 4.069467 2.311789 0.000000 2.766334 2.312314 4.070553 2.428548 0.000000 4.540064 2.310409 2.311151 2.425205 2.426019 0.000000 1.852277 4.985069 6.368601 4.119719 2.951374 5.291851 0.000000 2.824002 5.282024 7.053582 4.892526 3.527828 5.843759 1.410852 0.000000 2.822885 5.325212 7.074571 4.908823 3.562053 5.876297 1.410867 2.461888 0.000000 4.140251 5.860944 8.287001 6.179592 4.487737 6.847506 2.434160 1.413726 2.834275 0.000000 4.139614 5.900278 8.305156 6.192747 4.515017 6.875633 2.434303 2.834386 1.413845 2.451224 0.000000 4.660023 6.147688 8.846760 6.736466 4.909116 7.309833 2.808939 2.451072 2.451040 1.414325 1.414264 0.000000 1.800940 3.533626 3.537767 1.375742 1.370296 2.740669 2.834785 3.624816 3.644900 4.854369 4.869639 5.370410 0.000000 3.968608 1.379154 3.498821 2.690339 1.344177 1.352151 4.291464 4.773553 4.810568 5.645080 5.676768 6.047546 2.273814 0.000000 3.916275 3.500832 1.378212 1.341819 2.692381 1.354943 5.101618 5.777130 5.801070 6.964243 6.984409 7.495800 2.276762 2.239929 0.000000 2.947110 5.432210 6.821649 4.753625 3.693834 5.772608 2.179117 1.094444 3.450580 2.184620 3.928802 3.446359 3.647272 4.837652 5.625913 0.000000 2.945147 5.505504 6.859463 4.782819 3.750829 5.830052 2.179099 3.450571 1.094475 3.928721 2.184786 3.446385 3.682039 4.901356 5.668756 4.349762 0.000000 4.997885 6.400140 8.952812 6.922362 5.226214 7.480098 3.426947 2.174327 3.929337 1.095063 3.444527 2.181553 5.641650 6.287373 7.650103 2.512280 5.023777 0.000000 4.996868 6.463678 8.982396 6.943011 5.267523 7.525492 3.427074 3.929449 2.174435 3.444581 1.095064 2.181568 5.664778 6.337547 7.682437 5.023859 2.512465 4.351210 0.000000 5.755313 6.862504 9.860463 7.792660 5.862110 8.222297 3.904341 3.442548 3.442536 2.178650 2.178568 1.095405 6.420540 6.921754 8.497622 4.351339 4.351402 2.512372 2.512377 0.000000 C9H5F2N3S 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 0 220.1782063999999 AuxInfo=1/0/N:12,10,11,8,9,7,14,15,13,2,3,6,5,4,1/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:20SFFN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1s4s5;s2s5s6;s3s4s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.0890104 0.2986968 0.2561323 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= 5460 NPrTT= 28295 LenC2= 4826 LenP2D= 16200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.18D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1106.74836266701 -1106.71598976598 0.032372901032 -1106.99400141166 -0.278011645681 -1106.99241177189 0.001589639774 -1107.00823826343 -0.015826491547 -1107.01022374117 -0.001985477738 -1107.01037200132 -0.000148260153 -1107.01039510171 -0.000023100385 -1107.01039614224 -0.000001040528 -1107.01038327552 0.000012866716 -1107.01038340011 -0.000000124592 -1107.01038333972 0.000000060398 -1107.01038356496 -0.000000225248 -1107.01038356949 -0.000000004524 -1107.01038357000 -0.000000000512 -1107.01038357005 -0.000000000055 -1107.01038357008 -0.000000000028 -1107.01038357 17 1.102840670099e+03 -4.621977404305e+03 1.404007914825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189868. 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= 14196 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= 1.00D-14 1.59D-09 XBig12= 3.84D+02 9.21D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.00D-14 1.59D-09 XBig12= 1.14D+02 2.55D+00. 60 vectors produced by pass 2 Test12= 1.00D-14 1.59D-09 XBig12= 1.03D+00 1.71D-01. 60 vectors produced by pass 3 Test12= 1.00D-14 1.59D-09 XBig12= 2.11D-03 5.71D-03. 56 vectors produced by pass 4 Test12= 1.00D-14 1.59D-09 XBig12= 6.92D-07 1.16D-04. 15 vectors produced by pass 5 Test12= 1.00D-14 1.59D-09 XBig12= 9.34D-11 1.26D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 1.59D-09 XBig12= 2.68D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 314 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.818 12.884 114.998 -0.448 0.514 94.329 344.407 27.128 261.909 -1.169 1.240 187.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.600S 2017-04-21T07:29:33.000+02:00 -88.14100 -24.31924 -24.31884 -14.06530 -14.06343 -14.06326 -10.09742 -10.09710 -10.05324 -9.96527 -9.93650 -9.93644 -9.93230 -9.93205 -9.93187 -7.74227 -5.76543 -5.75946 -5.75244 -1.16252 -1.15978 -1.00353 -0.89607 -0.88484 -0.81084 -0.76075 -0.70237 -0.69582 -0.66083 -0.63679 -0.57783 -0.57309 -0.55970 -0.53404 -0.49318 -0.48796 -0.48641 -0.44260 -0.43826 -0.43060 -0.41821 -0.40173 -0.39377 -0.37983 -0.37576 -0.36606 -0.35938 -0.34498 -0.33519 -0.33003 -0.31950 -0.31529 -0.27184 -0.26888 -0.25386 -0.25183 -0.25077 -0.11859 -0.11256 -0.07487 -0.06256 -0.01884 -0.00270 0.01746 0.04055 0.06537 0.07733 0.09611 0.11422 0.12076 0.12556 0.13194 0.14632 0.15699 0.16025 0.18829 0.19488 0.19690 0.22684 0.23655 0.25012 0.25251 0.26865 0.27805 0.28852 0.29862 0.30035 0.30622 0.30938 0.32036 0.32590 0.33872 0.34266 0.34373 0.35987 0.36194 0.37219 0.38206 0.39646 0.39981 0.40451 0.42837 0.42998 0.44184 0.46315 0.47552 0.50409 0.52388 0.53481 0.55151 0.55669 0.57389 0.57908 0.58952 0.59469 0.60696 0.62254 0.65028 0.67467 0.68395 0.69809 0.71198 0.72424 0.75119 0.78801 0.82624 0.84206 0.87388 0.88795 0.88972 0.89851 0.90134 0.91037 0.93128 0.96301 0.99758 1.00842 1.04690 1.05149 1.09901 1.13380 1.22383 1.26774 1.27910 1.30631 1.35434 1.46042 1.84490 1.84975 5.09615 5.11434 5.17746 7.45242 22.27378 22.33662 22.33952 22.36798 22.49906 22.52622 22.61188 22.63186 22.74632 31.41962 31.43377 31.46479 52.91954 52.92265 191.71542 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 S F F N N N C C C C C C C C C H H H H H 0.359892 -0.123823 -0.123223 0.023510 0.056462 -0.020752 -0.174985 -0.212940 -0.215652 -0.204653 -0.204076 -0.219953 -0.309467 0.076448 0.071538 0.254793 0.255167 0.237338 0.237367 0.237009 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 S F F N N N C C C C C C C C C 0.359892 -0.123823 -0.123223 0.023510 0.056462 -0.020752 -0.174985 0.041853 0.039515 0.032684 0.033291 0.017056 -0.309467 0.076448 0.071538 0.00000 1.87569732e+00 -1.41216713e-02 1.52874359e-03 1.91818143e+02 1.28842498e+01 1.14998202e+02 -4.47800503e-01 5.13823611e-01 9.43285825e+01 -12.9284 -8.3025 -6.0434 -0.0011 0.0013 0.0018 9.8846 31.6327 47.2784 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 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