Gaussian 09 GINC-KIMIK2030 CBGUSER 000191671 EM64L-G09RevD.01 19-Oct-2017 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 164.11979999999994 0 1 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28381.inp" -scrdir="/scratch/" chk=000191671.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 000191671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 2 5 10 13 5 6 7 8 9 14 12 16 11 15 10 13 17 12 18 19 1.2414 1.4336 1.361 1.1554 1.4167 1.4318 1.4268 1.4263 1.3743 1.0899 1.3759 1.0903 1.3742 1.0967 1.4247 1.4374 1.0967 1.4228 1.0904 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 5 6 2 2 4 4 4 9 4 4 12 5 5 11 6 6 10 2 2 9 8 8 12 7 7 11 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 10 10 6 7 7 4 8 8 9 14 14 12 16 16 11 15 15 10 13 13 9 17 17 12 18 18 11 19 19 119.1604 121.6979 119.1417 119.5022 118.274 122.2238 120.1328 119.2361 120.6311 118.8332 119.3825 121.7843 120.4539 118.6294 120.9167 119.5955 118.1776 122.2268 121.4217 120.8165 117.7618 120.9685 118.1378 120.8937 120.2778 120.6519 119.0703 120.7676 120.5188 118.7136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 3 3 13 13 9 9 17 17 -1 -2 180.2149 estimate D2E/DX2|estimate D2E/DX2 180.0146 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 1 1 10 10 1 1 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 14 14 4 4 16 16 5 5 15 15 6 6 13 13 8 8 18 18 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 12 12 12 12 4 8 4 8 9 17 9 17 2 8 2 8 9 14 9 14 12 16 12 16 11 15 11 15 10 13 10 13 11 19 11 19 12 18 12 18 2 17 2 17 7 19 7 19 -179.9705 0.0294 -0.0151 179.9847 179.9723 -0.0221 0.0182 -179.9762 0.0024 -179.9974 179.9997 -0.0001 0.0071 179.9915 -179.99 -0.0056 0.0021 -179.9971 179.9992 0.0001 179.9975 0.0001 -0.0026 179.9999 -0.0044 179.9826 -179.9884 -0.0013 -0.0012 -179.9999 179.9979 -0.0008 0.0035 -179.9984 -179.9992 -0.0011 -0.0086 179.9856 -179.996 -0.0018 -0.0016 179.9971 -179.9997 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3849 LenP2D= 13885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.52D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01548 0.01595 0.01656 0.01736 0.01762 0.01846 0.01946 0.01955 0.01968 0.02030 0.02074 0.02087 0.02103 0.02166 0.02200 0.02254 0.07554 0.15202 0.15950 0.16000 0.16000 0.16007 0.16031 0.19527 0.22002 0.22557 0.23616 0.24151 0.24504 0.25085 0.25777 0.33905 0.34046 0.34180 0.34627 0.34771 0.34802 0.34852 0.37262 0.39208 0.39368 0.40049 0.40519 0.41517 0.43634 0.47237 0.48160 0.49368 0.51426 0.58231 1.19337 RFO step: Lambda=-1.17749403D-06. 1 2 0.00030825 0.00000015 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.51085 2.71109 2.59359 2.25908 2.71882 2.70107 2.70859 2.67724 2.65653 2.06527 2.64090 2.07050 2.64776 2.06507 2.69113 2.71929 2.06020 2.69968 2.06883 2.06892 2.08614 2.11115 2.08589 2.09227 2.05090 2.14001 2.08801 2.06966 2.12552 2.07220 2.10573 2.10526 2.10758 2.07232 2.10329 2.07719 2.06387 2.14212 2.10881 2.11243 2.06195 2.11919 2.01142 2.15257 2.10321 2.09017 2.08980 2.10196 2.09332 2.08790 3.14309 3.14190 3.14149 -0.00012 0.00006 -3.14154 -3.14149 0.00010 -0.00006 3.14153 -0.00001 3.14159 3.14157 -0.00001 -0.00003 3.14159 3.14157 0.00000 0.00001 -3.14159 3.14159 -0.00001 -3.14157 0.00001 0.00001 3.14159 0.00003 -3.14157 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14157 -3.14156 0.00003 0.00000 -3.14159 -3.14159 0.00001 0.00033 -0.00025 0.00013 -0.00011 0.00020 0.00019 0.00013 0.00018 0.00007 0.00006 0.00010 0.00003 0.00000 -0.00002 0.00019 0.00005 -0.00012 0.00033 0.00004 0.00005 0.00005 0.00006 -0.00011 -0.00011 0.00016 -0.00006 0.00019 -0.00003 -0.00017 -0.00001 -0.00009 0.00010 -0.00006 0.00000 0.00006 0.00007 -0.00007 0.00000 -0.00005 -0.00005 0.00010 0.00009 0.00003 -0.00011 0.00005 0.00001 -0.00006 -0.00006 0.00008 -0.00002 -0.00006 -0.00002 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 0.00000 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 0.00009 -0.00011 -0.00004 -0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00006 0.00009 -0.00001 0.00000 0.00001 -0.00005 0.00006 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00050 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 0.00000 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 0.00045 -0.00073 0.00016 -0.00010 0.00042 0.00043 0.00026 0.00039 0.00016 0.00015 0.00020 0.00009 -0.00003 -0.00006 0.00038 0.00008 -0.00032 0.00072 0.00010 0.00014 0.00022 0.00013 -0.00035 -0.00042 0.00061 -0.00020 0.00063 0.00002 -0.00065 0.00002 -0.00058 0.00055 -0.00019 -0.00009 0.00028 0.00027 -0.00034 0.00007 -0.00016 -0.00017 0.00033 0.00027 0.00027 -0.00054 0.00019 0.00012 -0.00030 -0.00023 0.00043 -0.00020 -0.00004 -0.00113 0.00023 0.00026 -0.00014 -0.00012 -0.00024 -0.00023 0.00014 0.00016 0.00003 0.00001 0.00005 0.00002 0.00008 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00009 -0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00054 -0.00084 0.00012 -0.00014 0.00043 0.00041 0.00025 0.00039 0.00014 0.00015 0.00017 0.00008 -0.00005 -0.00006 0.00037 0.00007 -0.00032 0.00069 0.00009 0.00013 0.00019 0.00007 -0.00026 -0.00042 0.00062 -0.00019 0.00058 0.00008 -0.00066 0.00005 -0.00057 0.00052 -0.00020 -0.00007 0.00027 0.00027 -0.00034 0.00007 -0.00018 -0.00020 0.00038 0.00023 0.00030 -0.00053 0.00019 0.00011 -0.00029 -0.00021 0.00041 -0.00019 -0.00054 -0.00113 0.00024 0.00026 -0.00014 -0.00012 -0.00024 -0.00023 0.00014 0.00016 0.00003 0.00001 0.00005 0.00002 0.00008 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00009 -0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 2.51140 2.71025 2.59371 2.25894 2.71925 2.70148 2.70884 2.67763 2.65667 2.06542 2.64107 2.07058 2.64771 2.06501 2.69150 2.71936 2.05988 2.70037 2.06893 2.06905 2.08633 2.11122 2.08564 2.09185 2.05152 2.13982 2.08859 2.06973 2.12486 2.07225 2.10516 2.10578 2.10738 2.07225 2.10355 2.07746 2.06353 2.14219 2.10863 2.11223 2.06233 2.11942 2.01172 2.15204 2.10340 2.09028 2.08951 2.10175 2.09373 2.08770 3.14254 3.14077 -3.14146 0.00014 -0.00009 3.14152 3.14145 -0.00013 0.00008 -3.14150 0.00002 -3.14158 -3.14157 0.00001 0.00005 3.14159 -3.14155 -0.00001 -0.00001 3.14159 3.14159 0.00000 3.14157 -0.00001 -0.00001 -3.14159 -0.00006 3.14152 3.14159 -0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14157 -3.14159 -0.00001 0.00000 -3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000088 0.001245 0.000308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.816257e-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 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 2 5 10 13 5 6 7 8 9 14 12 16 11 15 10 13 17 12 18 19 1.3287 1.4346 1.3725 1.1955 1.4387 1.4293 1.4333 1.4167 1.4058 1.0929 1.3975 1.0957 1.4011 1.0928 1.4241 1.439 1.0902 1.4286 1.0948 1.0948 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 1 5 5 5 6 2 2 4 4 4 9 4 4 12 5 5 11 6 6 10 2 2 9 8 8 12 7 7 11 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 10 10 6 7 7 4 8 8 9 14 14 12 16 16 11 15 15 10 13 13 9 17 17 12 18 18 11 19 19 119.5273 120.9599 119.5128 119.8785 117.508 122.6135 119.6341 118.5827 121.7832 118.7281 120.6495 120.6224 120.7555 118.7351 120.5094 119.0143 118.2512 122.7345 120.8258 121.0334 118.1408 121.4207 115.246 123.3333 120.5053 119.758 119.7367 120.4337 119.9386 119.6277 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A31 3 13 9 17 -1 180.0856 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1 1 10 10 1 1 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 14 14 4 4 16 16 5 5 15 15 6 6 13 13 8 8 18 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 12 12 12 4 8 4 8 9 17 9 17 2 8 2 8 9 14 9 14 12 16 12 16 11 15 11 15 10 13 10 13 11 19 11 19 12 18 12 18 2 17 2 17 7 19 7 -180.0061 -0.0066 0.0033 180.0028 180.006 0.0059 -0.0035 -180.0037 -0.0005 -180.0 -180.0011 -0.0006 -0.002 179.9996 -180.0014 0.0002 0.0003 180.0002 179.9997 -0.0004 180.001 0.0003 0.0005 -180.0002 0.0018 180.0012 180.0002 -0.0004 0.0 -180.0001 180.0001 0.0 -0.0002 -180.0006 180.0006 0.0002 0.001 180.0011 -179.9984 0.0017 -0.0001 -180.0 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.241444 0.000000 5.747510 4.806214 0.000000 3.590847 2.470129 4.860118 0.000000 2.308849 1.433604 5.383943 1.416734 0.000000 4.082871 2.841521 3.500287 1.431807 2.460710 0.000000 4.749622 3.760495 5.991634 1.426832 2.440912 2.502925 0.000000 2.739829 2.467162 6.809727 2.469933 1.426297 3.772545 2.819472 0.000000 3.568129 2.424397 2.592776 2.415961 2.792431 1.374341 3.737174 4.218687 0.000000 2.273605 1.361050 3.493464 2.807841 2.409987 2.441319 4.233696 3.704352 1.424675 0.000000 4.112761 3.721728 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13256 0.85906 0.96983 0.95339 1.32639 0.91514 1.11487 0.42573 0.19942 0.39390 1.15933 0.83074 0.87073 0.61955 1.04161 0.97709 1.02579 0.11631 0.01971 0.34434 1.16037 0.82964 0.94861 0.74667 1.08187 0.82745 0.82872 0.14622 0.19794 0.21147 1.17432 0.81389 0.75979 0.38429 0.93460 0.91674 0.77778 -0.12092 -0.24854 0.21015 1.17430 0.81383 0.75947 0.36739 0.88531 0.87483 0.84039 -0.03454 -0.07232 0.20974 1.17429 0.81393 0.74790 0.57868 0.91198 0.95098 0.77709 0.05298 0.21420 0.23701 1.17435 0.81402 0.75458 0.54318 0.92822 0.94048 0.76156 0.06783 0.16367 0.23571 1.17435 0.81404 0.75453 0.53563 0.90270 0.97528 0.75021 0.06830 0.15650 0.21742 1.17425 0.81407 0.75461 0.37664 0.88861 0.93626 0.82973 -0.14069 -0.25704 0.22163 1.17425 0.81408 0.75292 0.52588 0.83866 0.94310 0.84202 0.17842 0.13933 0.20746 1.17439 0.81411 0.75720 0.53454 0.95457 0.91647 0.74786 0.12328 -0.05319 0.23319 1.17439 0.81409 0.75700 0.53272 0.94329 0.92987 0.74497 0.06668 0.04305 0.23135 1.17452 0.81359 0.78170 0.32084 0.95631 0.81092 0.80599 0.16007 0.24397 0.19967 0.51311 0.21039 0.50500 0.20040 0.51643 0.23688 0.50319 0.19251 0.51597 0.23879 0.51634 0.24284 4.5179 2.5554 -0.0009 5.1905 -81.9489 -75.0104 -76.5494 7.5184 0.0052 0.0005 -4.1127 2.8258 1.2868 7.5184 0.0052 0.0005 142.6553 43.1799 0.0100 0.5951 -24.5492 -0.0293 -9.2703 -4.4447 0.0066 0.0089 -2624.7691 -878.0600 -79.9067 122.5405 0.2733 18.4450 -0.0448 0.1313 -0.0510 -478.6991 -412.9573 -160.2463 -0.0363 0.0464 -8.6690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.328687 0.000000 5.859619 4.863436 0.000000 3.692820 2.483821 4.922447 0.000000 2.387991 1.434644 5.454875 1.438736 0.000000 4.188843 2.860166 3.568011 1.429345 2.482314 0.000000 4.843447 3.773395 6.068986 1.433326 2.455465 2.511143 0.000000 2.768674 2.451563 6.870226 2.494853 1.416736 3.789984 2.847743 0.000000 3.657239 2.439168 2.634443 2.439429 2.821798 1.405774 3.772828 4.238165 0.000000 2.350600 1.372469 3.537185 2.822703 2.425245 2.460881 4.254484 3.704337 1.424086 0.000000 4.169534 3.730829 7.691362 2.854119 2.428151 4.282963 2.452864 1.401134 5.087072 4.852918 0.000000 5.030640 4.248083 7.344879 2.460911 2.813490 3.781590 1.397503 2.456882 4.899456 5.073848 1.428609 0.000000 4.806132 3.727828 1.195456 3.770616 4.259802 2.476417 4.986203 5.675538 1.438988 2.455956 6.506723 6.216432 0.000000 5.281644 3.952957 3.571133 2.197757 3.477568 1.092894 2.771904 4.686352 2.176189 3.453731 4.948087 4.161687 2.720099 0.000000 2.389966 2.637166 7.414512 3.467364 2.160317 4.642058 3.939958 1.092789 4.836090 4.005416 2.193920 3.465018 6.238488 5.615024 0.000000 5.817638 4.659791 6.093965 2.182868 3.448451 2.741263 1.095663 3.943404 4.135642 4.908059 3.449967 2.169839 5.131483 2.549256 5.035552 0.000000 2.525633 2.085322 3.559040 3.911740 3.386172 3.465979 5.342332 4.536346 2.218751 1.090209 5.783764 6.118887 2.725469 4.380379 4.631563 5.991958 0.000000 4.820977 4.613092 8.770165 3.948839 3.423291 5.377741 3.438941 2.164351 6.154600 5.823867 1.094779 2.188837 7.581769 6.026711 2.535628 4.347958 6.695492 0.000000 6.097722 5.342795 8.231949 3.452543 3.908251 4.670490 2.163059 3.442233 5.881450 6.146785 2.187693 1.094823 7.141246 4.870904 4.368293 2.500147 7.201090 2.512875 0.000000 1.5781837 0.5938332 0.4314782 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3838 LenP2D= 13813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.95D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -568.361689975891 -568.220856176433 0.140833799458 -568.389555023741 -0.168698847308 -568.397604184117 -0.008049160375 -568.564281437612 -0.166677253495 -568.575216191256 -0.010934753644 -568.578565557539 -0.003349366284 -568.578971187597 -0.000405630057 -568.579047696735 -0.000076509138 -568.579055581869 -0.000007885134 -568.578992168757 0.000063413111 -568.578991582870 0.000000585888 -568.578992292903 -0.000000710033 -568.578992353976 -0.000000061073 -568.578992441423 -0.000000087447 -568.578992445640 -0.000000004217 -568.578992446638 -0.000000000998 -568.578992446710 -0.000000000072 -568.578992446714 -0.000000000004 -568.578992447 19 5.665212876647e+02 -2.701446677627e+03 8.774812921205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77747442e+00 1.00537496e+00 -3.70627406e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.026916538 -0.092586977 -0.000014253 -0.015578487 0.068470848 0.000070087 -0.087482650 0.019057223 0.000038505 -0.009531123 0.007861762 -0.000007893 0.012691161 0.000504644 -0.000026905 0.018054239 0.018422251 0.000011211 -0.011831870 0.005033523 0.000001370 -0.018984980 -0.023057227 -0.000009279 -0.016081656 -0.014948414 -0.000002770 -0.019078752 0.009053372 -0.000020452 0.013157404 0.011073438 0.000005250 0.016859412 0.002211798 0.000001294 0.084078725 -0.018740884 -0.000035460 -0.001948559 0.001643819 -0.000005230 -0.001186004 0.002049638 0.000001689 -0.000857065 0.003443286 -0.000000731 0.007313619 -0.000069544 -0.000005714 0.002508544 -0.001757604 -0.000000424 0.000981504 0.002335047 -0.000000297 0.092586977 0.024173439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -568.592013493540 -568.592307823821 -0.000294330282 -568.592193355414 0.000114468407 -568.592318923970 -0.000125568556 -568.592321780709 -0.000002856738 -568.592323957982 -0.000002177273 -568.592270712795 0.000053245188 -568.592270526958 0.000000185837 -568.592270775181 -0.000000248223 -568.592270767254 0.000000007927 -568.592270854703 -0.000000087450 -568.592270856277 -0.000000001573 -568.592270856797 -0.000000000520 -568.592270856822 -0.000000000025 -568.592270856814 0.000000000008 -568.592270857 15 5.658391472248e+02 -2.685106470459e+03 8.697729368869e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -18.764468 -14.154868 -14.035847 -9.984166 -9.982596 -9.976076 -9.968466 -9.963257 -9.953305 -9.943575 -9.942115 -9.941809 -9.938197 -1.027492 -0.860655 -0.847885 -0.804634 -0.764709 -0.730388 -0.713670 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1.637312 22.229899 22.410572 22.506189 22.539813 22.577189 22.601842 22.643499 22.650365 22.712083 22.743076 31.411768 31.466692 41.516683 29.119082 22.045809 22.048077 15.954991 15.953232 15.953236 15.947658 15.953718 15.953435 15.954453 15.955740 15.955757 15.954113 2.335646 2.047150 2.035672 1.637288 1.981227 1.672502 1.683415 1.645426 1.630092 1.529728 1.693769 1.381781 1.333140 1.360685 1.338244 1.546546 1.493712 2.017060 1.265863 1.495952 1.259045 1.068675 1.504057 1.470426 1.970313 1.537339 1.266565 1.256862 1.373141 2.416889 1.922063 1.748300 1.575823 1.618304 1.915386 1.751547 1.840476 1.749599 1.429146 1.790541 1.336750 2.172396 1.329671 1.357616 1.673111 1.558602 1.720936 1.517371 1.715978 1.297116 1.574585 1.384183 1.224668 1.278028 1.291163 1.506621 1.946329 1.393921 1.547016 1.642252 1.319501 1.824241 1.356561 2.116141 1.949187 1.608262 1.489304 1.723406 1.470575 2.490513 2.271635 2.011860 1.984845 1.538806 1.790057 1.796598 1.534449 1.785674 1.533280 2.824490 2.719715 1.986508 2.608706 1.952053 2.341515 2.999787 2.339479 1.963861 2.208878 2.496651 2.486066 2.225482 2.433425 2.311168 2.696451 3.385755 3.127360 2.710633 2.873213 2.774736 2.927048 2.911210 2.846102 3.034934 3.049088 3.141515 2.962542 2.610259 2.630482 2.842593 2.774147 3.759939 2.949278 3.459629 3.459480 5.089998 57.411856 57.411691 57.413732 57.400384 57.405634 57.405210 57.398068 57.396979 57.391986 57.380042 80.068594 80.059142 105.847004 5.658391472248D+02 PT635.700S 2017-10-19T23:05:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C H H H H H H -0.290276 -0.005210 0.021045 0.397884 0.181601 -0.459045 -0.383595 -0.348967 0.401945 -0.416110 -0.202429 -0.237417 -0.267581 0.276494 0.294605 0.246683 0.304308 0.245248 0.240817 0.00000 -9.97608 -9.96847 -9.96326 -9.95330 -9.94358 -9.94212 -9.94181 -9.93820 -1.02749 -0.86065 -0.84789 -0.80463 -0.76471 -0.73039 -0.71367 -0.63674 -0.62707 -0.57529 -0.53846 -0.52441 -0.49712 -0.46369 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13275 0.85894 0.98031 0.96722 1.31808 0.84066 1.12798 0.45545 0.21253 0.42481 1.15942 0.83073 0.86400 0.67684 1.02351 0.96003 1.01665 0.10778 0.04162 0.35657 1.16047 0.82959 0.95601 0.77124 1.05419 0.81747 0.82278 0.15517 0.21176 0.22499 1.17434 0.81391 0.75936 0.39641 0.93143 0.90777 0.77895 -0.12857 -0.24870 0.21307 1.17433 0.81385 0.76087 0.37349 0.88762 0.86715 0.83280 -0.04569 -0.07936 0.20848 1.17433 0.81395 0.74902 0.59274 0.90717 0.94494 0.76704 0.04955 0.21083 0.23685 1.17438 0.81404 0.75409 0.56047 0.91955 0.93668 0.75612 0.06551 0.15946 0.23905 1.17437 0.81404 0.75524 0.54851 0.89983 0.97423 0.74531 0.06581 0.15426 0.21737 1.17428 0.81410 0.75396 0.38579 0.88340 0.92798 0.82904 -0.14471 -0.24673 0.22785 1.17430 0.81406 0.75750 0.52620 0.83614 0.94960 0.82187 0.17038 0.13786 0.19995 1.17443 0.81413 0.75760 0.54761 0.94899 0.90996 0.73937 0.12472 -0.04938 0.23641 1.17442 0.81412 0.75710 0.54106 0.93486 0.92617 0.74189 0.06970 0.04279 0.23488 1.17457 0.81366 0.78461 0.34761 0.94449 0.79707 0.79297 0.14200 0.24954 0.20696 0.51108 0.21262 0.50492 0.19370 0.51391 0.24152 0.50547 0.18643 0.51390 0.24348 0.51439 0.24567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C H H H H H H -0.318720 -0.037155 -0.003670 0.402021 0.206457 -0.446408 -0.379352 -0.348976 0.395037 -0.387860 -0.203843 -0.236979 -0.253480 0.276300 0.301382 0.244573 0.308107 0.242626 0.239942 0.00000 1.78895417e+00 1.18040064e+00 -9.22969972e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5471 3.0003 -0.0002 5.4477 -81.7540 -75.8732 -77.0390 7.5504 0.0029 -0.0012 -3.5319 2.3488 1.1831 7.5504 0.0029 -0.0012 147.6211 47.3911 0.0037 1.3468 -24.0093 -0.0247 -8.8478 -4.1606 0.0083 0.0038 -2676.3820 -907.8376 -80.8059 124.0091 0.1940 21.6050 -0.0619 0.1209 -0.0544 -487.7890 -422.0813 -165.8243 -0.0286 0.0407 -8.1119 0 -568.5922709 3.651E-9 1.63E-4 -2.6258868,1.7463095,0.8795773,5.6135723,0.00217,-0.0009086 C01 [X(C10H6N2O1)] 1.7889542 1.1804006 -0.0000923 @ 0.000090360 -0.000321918 0.000007284 0.000289171 0.000281954 -0.000018047 0.000100909 -0.000044371 -0.000010012 0.000341799 0.000095612 0.000003532 -0.000656366 -0.000389403 0.000004528 -0.000255049 0.000004139 -0.000003063 -0.000039328 0.000152917 -0.000000580 0.000230275 0.000045506 0.000001038 -0.000158241 -0.000016082 -0.000005621 0.000042835 -0.000166535 0.000003259 -0.000001661 -0.000370343 0.000000102 -0.000001149 0.000317587 -0.000000445 -0.000134096 0.000132598 0.000018845 0.000076434 0.000080308 -0.000000326 -0.000038386 0.000012902 -0.000000447 -0.000035106 0.000025442 0.000000123 0.000029181 0.000139243 -0.000000075 0.000044608 0.000022525 -0.000000226 0.000073812 -0.000002078 0.000000129 164.11979999999994 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000191671 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H6N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28797.inp" -scrdir="/scratch/" chk=000191671-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 000191671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000634 0.000165 0.001655 0.000585 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.466704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.9021477699 142 336 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.328687 0.000000 5.859618 4.863436 0.000000 3.692820 2.483822 4.922446 0.000000 2.387991 1.434645 5.454875 1.438737 0.000000 4.188843 2.860166 3.568011 1.429344 2.482314 0.000000 4.843447 3.773396 6.068986 1.433326 2.455465 2.511143 0.000000 2.768673 2.451564 6.870225 2.494853 1.416736 3.789984 2.847742 0.000000 3.657239 2.439168 2.634443 2.439429 2.821799 1.405775 3.772828 4.238164 0.000000 2.350600 1.372468 3.537185 2.822702 2.425244 2.460881 4.254483 3.704336 1.424086 0.000000 4.169534 3.730830 7.691362 2.854120 2.428151 4.282963 2.452864 1.401134 5.087073 4.852918 0.000000 5.030639 4.248083 7.344878 2.460911 2.813489 3.781590 1.397502 2.456881 4.899456 5.073847 1.428608 0.000000 4.806132 3.727828 1.195455 3.770616 4.259802 2.476417 4.986203 5.675538 1.438988 2.455957 6.506723 6.216431 0.000000 5.281644 3.952957 3.571133 2.197757 3.477569 1.092894 2.771904 4.686352 2.176189 3.453732 4.948088 4.161686 2.720099 0.000000 2.389966 2.637166 7.414511 3.467364 2.160316 4.642058 3.939958 1.092789 4.836090 4.005415 2.193920 3.465017 6.238488 5.615024 0.000000 5.817637 4.659791 6.093964 2.182867 3.448451 2.741262 1.095662 3.943403 4.135641 4.908058 3.449967 2.169839 5.131482 2.549255 5.035551 0.000000 2.525634 2.085321 3.559040 3.911740 3.386172 3.465979 5.342332 4.536346 2.218751 1.090209 5.783765 6.118887 2.725469 4.380379 4.631563 5.991958 0.000000 4.820977 4.613092 8.770164 3.948839 3.423290 5.377740 3.438940 2.164351 6.154600 5.823867 1.094778 2.188837 7.581769 6.026711 2.535629 4.347958 6.695493 0.000000 6.097721 5.342795 8.231949 3.452542 3.908251 4.670489 2.163059 3.442233 5.881450 6.146784 2.187692 1.094823 7.141246 4.870903 4.368293 2.500147 7.201089 2.512874 0.000000 C10H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,11,7,8,6,13,10,9,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,13.1/rA:19O1NN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:s1;;;s2s4;s4;s4;s5;s6;s2s9;s8;s7s11;s3s9;s6;s8;s7;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.5781839 0.5938332 0.4314782 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= 4095 NPrTT= 21612 LenC2= 3838 LenP2D= 13813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.95D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -568.378073719705 -568.400980932354 -0.022907212650 -568.342386520172 0.058594412182 -567.973961286520 0.368425233652 -567.973909751672 0.000051534848 -567.166933346965 0.806976404707 -568.001657684146 -0.834724337181 -567.956738378831 0.044919305315 -568.579251971224 -0.622513592393 -568.550763179199 0.028488792025 -568.575745582589 -0.024982403391 -568.586068584325 -0.010323001735 -568.592050259648 -0.005981675324 -568.592256856176 -0.000206596527 -568.592268467918 -0.000011611743 -568.592269171479 -0.000000703561 -568.592269202567 -0.000000031087 -568.592269206571 -0.000000004005 -568.592269207123 -0.000000000552 -568.592269207180 -0.000000000057 -568.592269207184 -0.000000000004 -568.592269207195 -0.000000000011 -568.592269207 22 5.658391559356e+02 -2.685106548444e+03 8.697729755313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.19D-15 1.67D-09 XBig12= 8.51D+02 2.55D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.19D-15 1.67D-09 XBig12= 5.33D+02 3.98D+00. 57 vectors produced by pass 2 Test12= 7.19D-15 1.67D-09 XBig12= 3.06D+00 1.86D-01. 57 vectors produced by pass 3 Test12= 7.19D-15 1.67D-09 XBig12= 2.49D-03 7.54D-03. 50 vectors produced by pass 4 Test12= 7.19D-15 1.67D-09 XBig12= 5.66D-07 1.17D-04. 15 vectors produced by pass 5 Test12= 7.19D-15 1.67D-09 XBig12= 7.29D-11 9.73D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.67D-09 XBig12= 6.96D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.146 0.228 140.697 0.018 0.014 46.216 463.842 22.811 431.025 0.053 0.055 67.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT721.700S 2017-10-19T23:08:29.000+02:00 -18.76447 -14.15487 -14.03585 -9.98417 -9.98260 -9.97608 -9.96846 -9.96326 -9.95330 -9.94357 -9.94211 -9.94181 -9.93820 -1.02749 -0.86065 -0.84789 -0.80463 -0.76471 -0.73039 -0.71367 -0.63674 -0.62707 -0.57529 -0.53846 -0.52441 -0.49712 -0.46369 -0.44332 -0.43173 -0.42504 -0.42394 -0.41103 -0.38519 -0.36569 -0.35775 -0.35291 -0.33698 -0.31949 -0.31585 -0.30216 -0.26444 -0.25819 -0.21921 -0.20527 -0.12388 -0.09659 -0.05419 -0.03446 -0.02953 0.04928 0.05358 0.07475 0.09057 0.09302 0.10015 0.11092 0.11949 0.13269 0.13668 0.16596 0.18159 0.18994 0.19542 0.21418 0.22558 0.23579 0.24268 0.25672 0.25896 0.27155 0.28517 0.28621 0.29951 0.30612 0.31317 0.32442 0.33612 0.34863 0.35190 0.35905 0.36086 0.37556 0.37699 0.38403 0.39586 0.40114 0.41617 0.42299 0.43211 0.45393 0.45901 0.49122 0.51648 0.52669 0.55944 0.58174 0.58557 0.59471 0.60440 0.61968 0.63158 0.64148 0.65138 0.67985 0.72633 0.72699 0.76527 0.81968 0.83783 0.87575 0.90083 0.91341 0.92478 0.95155 0.96441 0.98538 1.01027 1.02952 1.06070 1.11127 1.11910 1.18882 1.25057 1.27181 1.32177 1.34605 1.41764 1.44899 1.63731 22.22990 22.41057 22.50619 22.53981 22.57719 22.60184 22.64350 22.65037 22.71208 22.74308 31.41177 31.46669 41.51668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C H H H H H H -0.318716 -0.037170 -0.003679 0.401980 0.206466 -0.446389 -0.379346 -0.348945 0.395029 -0.387864 -0.203843 -0.236975 -0.253463 0.276297 0.301371 0.244571 0.308112 0.242624 0.239940 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.318716 -0.037170 -0.003679 0.401980 0.206466 -0.170091 -0.134774 -0.047575 0.395029 -0.079752 0.038781 0.002965 -0.253463 0.00000 1.80720244e+00 -1.15229081e+00 9.19951527e-05 2.10145964e+02 2.28288955e-01 1.40696834e+02 1.84424046e-02 1.36709740e-02 4.62163219e+01 -0.0010 -0.0006 0.0002 4.4981 12.2558 12.6636 86.0229 129.1217 148.6785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.0012 129.1192 148.6784 191.5227 261.7400 304.5916 386.4419 407.6739 438.4917 440.7952 499.9944 531.9861 545.2335 613.8614 618.6996 622.1990 643.5329 744.4788 753.4522 776.7401 863.3050 867.6764 869.3861 899.4447 972.9599 980.3353 1004.9996 1023.3521 1077.6090 1127.7213 1163.1197 1170.1614 1219.1351 1253.7192 1276.7861 1322.5437 1354.9089 1415.2760 1427.2629 1454.8181 1499.4292 1562.9062 1580.6177 1622.4819 2187.7349 3137.7060 3151.5845 3168.5469 3175.3190 3186.7883 3211.8288 6.0633 9.4495 6.5681 4.2914 5.0471 6.7071 9.2118 4.7186 8.3568 3.8220 7.7278 3.6949 9.5787 6.7561 6.6688 4.4626 3.0474 5.2614 2.9230 1.4303 1.4374 5.1299 1.4242 1.5874 5.3365 1.3672 1.3251 2.1121 3.7016 2.1736 1.4169 1.2495 1.7718 2.1355 2.3765 2.5856 3.0510 3.6849 4.3905 2.5508 4.5394 5.1491 7.0531 6.8731 12.6281 1.0870 1.0913 1.0968 1.0937 1.0968 1.0940 0.0264 0.0928 0.0855 0.0927 0.2037 0.3666 0.8105 0.4621 0.9467 0.4375 1.1382 0.6161 1.6777 1.5000 1.5040 1.0179 0.7436 1.7181 0.9777 0.5084 0.6312 2.2755 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