Gaussian 09 GINC-KIMIK2063 CBGUSER 000084450 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8299.inp" -scrdir="/scratch/" chk=000084450.chk nprocshared=4 mem=3GB #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 000084450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 8 21 4 4 9 7 8 11 7 10 12 13 9 10 14 15 16 17 18 19 20 1.365 0.9694 1.2537 1.2538 1.4221 1.3948 1.395 1.4935 1.3947 1.3949 1.4914 1.0875 1.395 1.395 1.0877 1.0951 1.095 1.0958 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 7 7 8 7 7 10 5 5 6 1 1 5 4 4 8 6 6 9 5 5 5 15 15 16 6 6 6 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 3 9 9 8 11 11 10 12 12 6 13 13 5 9 9 8 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 111.5094 122.2111 118.8893 118.8997 120.0077 119.1829 120.8095 120.0074 119.9929 119.9997 119.9976 120.2308 119.7715 119.6783 120.3264 119.9953 120.8244 119.1827 119.993 119.999 118.4657 121.5352 110.6733 110.6765 111.6411 109.7323 106.9896 106.9918 110.0669 111.318 111.0263 108.5741 108.7919 106.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 7 7 12 12 7 7 7 10 10 10 1 1 5 5 4 4 8 8 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 5 9 8 10 8 10 6 13 6 13 1 9 1 9 15 16 17 15 16 17 5 13 5 13 9 14 9 14 18 19 20 18 19 20 4 10 4 10 6 14 6 14 0.0503 -179.9786 179.9903 0.0139 -0.0491 179.9745 -0.0142 179.878 179.9682 -0.1395 179.9855 0.0142 0.0034 -179.9679 119.0676 -119.0544 0.009 -60.9502 60.9279 179.9913 0.0095 -179.8833 -180.0 0.1072 -0.0047 179.8661 -179.9953 -0.1244 -94.0283 26.4079 145.4522 85.9622 -153.6016 -34.5573 0.0432 -179.9806 -179.9857 -0.0095 179.9813 0.1146 0.0047 -179.862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 21189 LenC2= 3881 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.09D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00853 0.00870 0.01398 0.01609 0.01650 0.01926 0.02134 0.02153 0.02155 0.02155 0.02156 0.02157 0.02158 0.06977 0.07089 0.07271 0.07308 0.09734 0.13831 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16047 0.16348 0.21702 0.23637 0.24551 0.24988 0.24998 0.25000 0.25002 0.25234 0.33139 0.33594 0.34119 0.34178 0.34204 0.34234 0.34258 0.34313 0.35006 0.35084 0.39537 0.41334 0.42467 0.43900 0.46021 0.46440 0.47553 0.51468 0.52555 0.56108 0.77276 0.81395 RFO step: Lambda=-1.59691911D-05 EMin= 8.52516419D-03 1 2 3 0.00221535 0.00000399 0.00000000 0.00000348 0.00000029 0.00000029 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 A32 A33 A34 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 2.63064 1.87532 2.45421 2.43592 2.80041 2.66276 2.70187 2.87193 2.68409 2.65855 2.86890 2.07341 2.69557 2.67467 2.06705 2.09633 2.09635 2.08238 2.09222 2.08676 2.08615 1.91898 2.15232 2.04432 2.08655 2.08187 2.11634 2.08496 2.05513 2.11495 2.11298 2.13640 2.06758 2.07921 2.10409 2.10607 2.07301 2.14809 2.03369 2.10140 2.11853 2.11614 2.04852 1.96082 1.96123 1.92610 1.88474 1.86276 1.86285 1.94002 1.94542 1.94413 1.87403 1.87172 1.88513 0.00156 3.14022 -3.13912 -0.00240 0.00225 3.13897 0.00353 -3.13789 3.13968 -0.00174 3.13807 -0.00064 0.00182 -3.13689 2.07925 -2.07425 0.00269 -1.06780 1.06189 3.13883 -0.00677 3.13466 3.11836 -0.02340 0.00726 -3.13479 -3.11789 0.02325 -1.62785 0.46216 2.56910 1.49673 -2.69645 -0.58951 -0.00097 -3.13751 3.13774 0.00120 -3.14152 0.00051 -0.00466 3.13737 0.00043 0.00001 -0.00017 -0.00142 -0.00018 -0.00013 0.00002 -0.00013 -0.00007 -0.00016 -0.00011 -0.00006 -0.00097 0.00027 -0.00019 -0.00012 -0.00013 -0.00014 -0.00006 -0.00017 -0.00016 0.00041 -0.00054 0.00049 0.00005 -0.00013 0.00000 0.00013 -0.00009 -0.00021 0.00030 0.00016 0.00001 -0.00017 -0.00002 0.00005 -0.00002 -0.00075 0.00040 0.00035 -0.00027 0.00034 -0.00007 -0.00004 -0.00006 0.00024 0.00006 -0.00011 -0.00010 -0.00008 0.00014 0.00012 -0.00005 -0.00004 -0.00010 0.00000 0.00001 -0.00005 -0.00004 0.00006 0.00008 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00005 0.00002 0.00007 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 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 0.00000 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 0.00000 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 0.00101 0.00021 -0.00005 -0.00179 -0.00036 -0.00054 -0.00010 -0.00059 -0.00015 -0.00052 -0.00055 -0.00015 -0.00226 0.00036 -0.00041 -0.00040 -0.00042 -0.00037 -0.00017 -0.00053 -0.00051 0.00216 -0.00214 0.00108 0.00107 -0.00070 0.00032 0.00038 -0.00036 -0.00096 0.00134 0.00107 -0.00003 -0.00103 -0.00041 0.00094 -0.00053 -0.00226 0.00041 0.00185 -0.00133 0.00269 -0.00136 -0.00026 -0.00038 0.00157 0.00025 -0.00067 -0.00055 -0.00070 0.00099 0.00081 -0.00057 -0.00049 -0.00012 0.00018 0.00036 0.00026 0.00090 0.00126 0.00189 -0.00037 0.00005 0.00025 0.00067 0.00123 0.00106 0.00062 0.00045 -0.00024 -0.00039 -0.00028 0.00038 0.00023 0.00034 -0.00025 -0.00067 0.00101 0.00059 0.00016 0.00054 -0.00108 -0.00069 0.00349 0.00296 0.00404 0.00477 0.00424 0.00532 -0.00067 -0.00132 -0.00049 -0.00115 -0.00006 -0.00043 0.00054 0.00017 0.00101 0.00021 -0.00005 -0.00179 -0.00036 -0.00054 -0.00010 -0.00059 -0.00015 -0.00052 -0.00055 -0.00015 -0.00226 0.00036 -0.00041 -0.00040 -0.00042 -0.00037 -0.00017 -0.00053 -0.00051 0.00216 -0.00214 0.00108 0.00107 -0.00070 0.00032 0.00038 -0.00036 -0.00096 0.00134 0.00107 -0.00003 -0.00103 -0.00041 0.00094 -0.00053 -0.00226 0.00041 0.00185 -0.00133 0.00269 -0.00136 -0.00026 -0.00038 0.00157 0.00025 -0.00067 -0.00055 -0.00069 0.00099 0.00080 -0.00057 -0.00049 -0.00012 0.00018 0.00036 0.00026 0.00090 0.00126 0.00189 -0.00037 0.00005 0.00025 0.00067 0.00123 0.00106 0.00062 0.00045 -0.00024 -0.00039 -0.00028 0.00038 0.00023 0.00034 -0.00025 -0.00067 0.00100 0.00059 0.00016 0.00054 -0.00108 -0.00069 0.00349 0.00296 0.00404 0.00477 0.00424 0.00532 -0.00067 -0.00132 -0.00050 -0.00115 -0.00006 -0.00043 0.00054 0.00017 2.63166 1.87553 2.45416 2.43414 2.80005 2.66223 2.70178 2.87134 2.68394 2.65803 2.86834 2.07326 2.69330 2.67503 2.06664 2.09593 2.09593 2.08201 2.09205 2.08623 2.08564 1.92114 2.15017 2.04540 2.08761 2.08118 2.11666 2.08534 2.05477 2.11399 2.11432 2.13747 2.06754 2.07818 2.10368 2.10702 2.07248 2.14583 2.03410 2.10325 2.11720 2.11883 2.04715 1.96056 1.96085 1.92767 1.88499 1.86209 1.86230 1.93933 1.94640 1.94494 1.87346 1.87123 1.88501 0.00175 3.14058 -3.13886 -0.00151 0.00351 3.14086 0.00317 -3.13784 3.13994 -0.00107 3.13930 0.00041 0.00244 -3.13645 2.07900 -2.07465 0.00241 -1.06742 1.06211 3.13917 -0.00702 3.13399 3.11936 -0.02282 0.00742 -3.13424 -3.11896 0.02256 -1.62436 0.46512 2.57314 1.50150 -2.69220 -0.58419 -0.00164 -3.13883 3.13724 0.00005 -3.14158 0.00008 -0.00412 3.13754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001416 0.000241 0.009554 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.984640e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 8 21 4 4 9 7 8 11 7 10 12 13 9 10 14 15 16 17 18 19 20 1.3921 0.9924 1.2987 1.289 1.4819 1.4091 1.4298 1.5198 1.4204 1.4068 1.5182 1.0972 1.4264 1.4154 1.0938 1.1093 1.1093 1.102 1.1072 1.1043 1.1039 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 2 2 3 7 7 8 7 7 10 5 5 6 1 1 5 4 4 8 6 6 9 5 5 5 15 15 16 6 6 6 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 3 9 9 8 11 11 10 12 12 6 13 13 5 9 9 8 10 10 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 109.9495 123.3186 117.1311 119.5503 119.2826 121.2571 119.4595 117.7505 121.1777 121.0649 122.4066 118.4634 119.1301 120.5557 120.6691 118.7749 123.0763 116.5218 120.4013 121.3829 121.2459 117.3713 112.3467 112.3704 110.3575 107.9876 106.7284 106.7337 111.1552 111.4641 111.3906 107.3739 107.2419 108.0103 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001 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 21 21 2 2 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 10 10 12 12 7 7 12 12 7 7 7 10 10 10 1 1 5 5 4 4 8 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 5 9 8 10 8 10 6 13 6 13 1 9 1 9 15 16 17 15 16 17 5 13 5 13 9 14 9 14 18 19 20 18 19 20 4 10 4 10 6 14 6 0.0894 179.9213 -179.8585 -0.1377 0.1289 179.8497 0.2024 -179.788 179.8906 -0.0998 179.798 -0.0369 0.1042 -179.7308 119.132 -118.846 0.1541 -61.1804 60.8417 179.8418 -0.3878 179.6026 178.6688 -1.3409 0.4159 -179.61 -178.6417 1.3323 -93.269 26.4798 147.1984 85.7563 -154.4949 -33.7764 -0.0556 -179.7659 179.7792 0.0689 -179.9957 0.0293 -0.2669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.065893 0.000000 2.454244 2.195320 0.000000 2.813231 1.253706 1.253766 0.000000 2.386386 4.721891 4.138480 3.722980 0.000000 4.154740 4.105206 4.721139 3.709719 2.415771 0.000000 3.659794 4.932210 4.950217 4.211982 1.394782 1.394743 0.000000 1.364991 3.576561 2.744685 2.449795 1.394999 2.789765 2.416115 0.000000 2.394160 2.305867 2.306040 1.422143 2.416124 2.416129 2.789936 1.394966 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13228 0.85939 0.95391 0.87927 1.19611 0.98811 1.29035 0.37321 0.17446 0.50620 1.13265 0.85891 0.98268 0.91696 1.31099 0.96152 1.05591 0.41338 0.21070 0.37159 1.13269 0.85884 0.98873 0.91880 1.21193 1.07599 1.02866 0.34494 0.25144 0.35868 1.15951 0.83051 0.89644 0.58623 1.02147 0.96480 0.98778 0.17767 0.05670 0.30732 1.17426 0.81397 0.75175 0.33422 0.90974 0.91921 0.80699 -0.26264 -0.06427 0.23724 1.17433 0.81400 0.75789 0.34104 0.92193 0.92086 0.77101 -0.27473 -0.19182 0.21062 1.17437 0.81390 0.75411 0.56200 0.94324 0.92741 0.75923 0.25241 0.21813 0.23210 1.17432 0.81384 0.77140 0.31712 0.91148 0.84682 0.82707 0.12087 0.02709 0.18247 1.17420 0.81389 0.76371 0.29060 0.80728 0.95384 0.88562 -0.05160 -0.15776 0.22816 1.17432 0.81395 0.75097 0.57751 0.93016 0.94997 0.76132 0.15659 0.22404 0.21466 1.17413 0.81431 0.72034 0.74411 0.93434 0.89663 0.93167 0.28708 0.16408 0.20228 1.17414 0.81430 0.72476 0.72014 0.91897 0.90539 0.93523 0.20746 0.18171 0.23101 0.51996 0.22635 0.50971 0.19277 0.51151 0.24728 0.51152 0.24722 0.51201 0.22874 0.51167 0.24595 0.51419 0.26217 0.51302 0.25353 0.49253 0.13364 -7.1597 -2.1350 -0.0476 7.4714 -80.1015 -59.6543 -70.0507 -0.1459 0.0734 -0.0539 -10.1660 10.2812 -0.1152 -0.1459 0.0734 -0.0539 -45.7838 -27.4923 -0.8618 -14.9189 -3.8568 0.3186 12.9530 0.1058 0.2267 0.3704 -1547.8697 -1001.3861 -81.2042 -2.5866 -3.4551 -11.4981 2.4078 2.2564 -2.3016 -459.1714 -257.0213 -195.7464 -0.5056 1.0236 1.9387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237951 0.000000 2.636025 2.277586 0.000000 2.945601 1.298713 1.289036 0.000000 2.450676 4.831085 4.322004 3.843360 0.000000 4.262065 4.114391 4.849705 3.778925 2.479532 0.000000 3.726149 4.968389 5.088617 4.285392 1.409072 1.420357 0.000000 1.392077 3.696642 2.897078 2.556965 1.429770 2.870004 2.449597 0.000000 2.449148 2.374456 2.396224 1.481912 2.458137 2.460970 2.805695 1.426434 0.000000 3.739727 2.708441 3.641732 2.464254 2.831125 1.406846 2.420219 2.466047 1.415377 0.000000 2.887586 6.208525 5.310874 5.104589 1.519759 3.872516 2.552933 2.547787 3.850291 4.350873 0.000000 5.780038 5.036542 6.182134 5.007273 3.868083 1.518155 2.560242 4.387982 3.855118 2.547195 5.110748 0.000000 4.605869 6.036088 6.167843 5.382464 2.159399 2.176813 1.097200 3.437324 3.902874 3.415376 2.741065 2.761598 0.000000 4.597228 2.288862 3.890266 2.604254 3.924277 2.184520 3.428091 3.437675 2.150194 1.093833 5.443953 2.781814 4.342023 0.000000 2.903267 6.510535 5.400236 5.352316 2.195970 4.534263 3.293956 2.892326 4.234343 4.884231 1.109330 5.795023 3.510411 5.954406 0.000000 2.900432 6.503782 5.394378 5.346523 2.196273 4.532468 3.292587 2.890410 4.230710 4.879819 1.109342 5.802002 3.508686 5.948293 1.794803 0.000000 3.973286 6.996505 6.314059 5.981886 2.165442 4.059239 2.639814 3.461513 4.623191 4.845332 1.101950 5.046591 2.362761 5.925719 1.774435 1.774507 0.000000 6.252876 5.373346 6.589485 5.413361 4.382231 2.178027 3.118423 4.886712 4.332151 3.053389 5.579512 1.107157 3.243527 3.172420 6.102303 6.406364 5.483196 0.000000 6.272521 6.007871 6.990204 5.875173 4.107871 2.179698 2.712877 4.903272 4.616731 3.428799 5.120880 1.104266 2.493677 3.791257 5.898120 5.769862 4.839575 1.781950 0.000000 6.276025 4.827999 6.287132 5.044728 4.616576 2.178534 3.418780 4.908038 4.121530 2.730339 5.945837 1.103942 3.734163 2.572195 6.674605 6.528403 5.964620 1.780180 1.786594 0.000000 0.992376 5.212904 3.600032 3.927005 2.475578 4.697420 3.875465 1.966055 3.272236 4.431802 2.343212 6.191903 4.576044 5.379707 2.218800 2.217615 3.439914 6.664481 6.544590 6.797154 0.000000 1.1736707 0.8468180 0.4950130 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 21189 LenC2= 3868 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.29D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.479865919765 -589.609179180895 -0.129313261130 -589.782842621123 -0.173663440228 -589.064383324304 0.718459296819 -589.767985417024 -0.703602092720 -589.841290493637 -0.073305076613 -589.842541955347 -0.001251461710 -589.843365191737 -0.000823236390 -589.843379451517 -0.000014259780 -589.843388760424 -0.000009308907 -589.843440689710 -0.000051929286 -589.843439079907 0.000001609804 -589.843440980490 -0.000001900584 -589.843440959621 0.000000020869 -589.843440993534 -0.000000033912 -589.843440994700 -0.000000001166 -589.843440994784 -0.000000000085 -589.843440994784 0.000000000000 -589.843440994790 -0.000000000006 -589.843440995 19 5.881622418184e+02 -2.777324696509e+03 9.003095887282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81683821e+00 -8.39990969e-01 -1.87430648e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021319504 -0.005024789 0.000118615 0.013690786 0.056270764 -0.000066037 0.032195515 -0.037795805 -0.000033387 -0.003543985 -0.005675286 0.000218227 -0.025938387 -0.000051522 -0.000679285 -0.002463860 0.012189826 0.002163064 0.003016730 -0.003937654 -0.000134653 0.000912217 -0.010023290 0.000089261 -0.011448564 0.006415614 -0.000732644 -0.005507984 0.008950985 -0.000062966 -0.000825561 -0.004522256 0.000082035 -0.004230004 0.006286758 0.003251854 -0.005133052 -0.001551541 0.000349408 0.007075192 0.000790699 0.000410329 0.001316038 -0.008412603 -0.005499322 0.001323933 -0.008465557 0.005524074 -0.002918053 0.000859442 -0.000002249 -0.003269483 0.005552093 -0.005830696 -0.006030543 -0.000523932 0.000294744 0.001731050 0.006083118 0.000531619 -0.011271492 -0.017415064 0.000008007 0.056270764 0.011651643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.858251777051 -589.858251996841 -0.000000219790 -589.858298399623 -0.000046402782 -589.858294017550 0.000004382073 -589.858298671345 -0.000004653795 -589.858298808575 -0.000000137230 -589.858298859419 -0.000000050845 -589.858298860466 -0.000000001047 -589.858298860620 -0.000000000154 -589.858298860617 0.000000000003 -589.858298861 10 5.871779578547e+02 -2.744999646033e+03 8.848007292295e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 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 -18.817217 -18.785125 -18.782584 -14.198809 -10.001769 -9.972552 -9.946009 -9.935858 -9.932153 -9.929012 -9.927035 -9.906630 -1.093867 -1.001077 -0.936488 -0.813790 -0.750609 -0.731491 -0.665749 -0.642091 -0.636610 -0.563430 -0.532828 -0.517497 -0.471426 -0.460345 -0.455950 -0.430801 -0.414200 -0.413701 -0.399099 -0.386425 -0.378965 -0.366498 -0.362977 -0.347703 -0.331203 -0.323634 -0.305528 -0.254114 -0.249112 -0.240980 -0.218712 -0.217481 -0.124143 -0.052940 -0.041083 0.007460 0.058122 0.077423 0.081350 0.089120 0.095628 0.118634 0.136120 0.137840 0.142948 0.149257 0.150341 0.165156 0.175025 0.187111 0.192499 0.216182 0.226243 0.241294 0.244841 0.250975 0.271512 0.276803 0.291495 0.308024 0.326720 0.331543 0.343775 0.350196 0.358924 0.369284 0.371659 0.392730 0.395468 0.408457 0.420940 0.430590 0.454243 0.463358 0.500079 0.512262 0.541487 0.545823 0.556361 0.575470 0.609959 0.614514 0.650515 0.688843 0.708443 0.712410 0.729090 0.735272 0.748973 0.756696 0.816156 0.841798 0.863627 0.882572 0.935702 0.946732 0.971365 0.990961 1.029966 1.042039 1.055437 1.081427 1.088795 1.102641 1.136815 1.140957 1.236292 1.269421 1.288249 1.365221 1.402411 1.577651 1.704846 1.776348 22.251962 22.526903 22.563303 22.604146 22.615531 22.647675 22.672328 22.767492 31.354323 41.466726 41.500111 41.573375 29.116088 29.116581 29.116930 22.047221 15.955908 15.954216 15.955136 15.955851 15.954082 15.955985 15.953220 15.956029 2.488680 2.571416 2.819790 1.605727 1.727071 1.614529 1.588609 1.604145 1.847181 1.646605 1.976670 1.539556 1.972440 1.812801 1.657232 1.781336 1.991085 1.011832 1.388514 0.945928 1.145466 1.468609 1.489543 1.418156 1.592139 1.957894 1.452747 1.915849 1.852603 2.405019 2.626142 1.636420 2.449738 1.609438 1.827617 1.613821 2.246568 1.880314 1.244550 1.153121 1.965054 1.055097 2.296706 1.261353 1.120447 1.158443 1.384469 1.210386 2.040545 2.380699 2.102632 1.457681 1.161353 1.379529 1.682147 1.379836 1.639040 1.378880 1.868465 1.441686 1.896506 2.154389 2.652920 1.474645 1.496805 2.091350 1.872156 1.808138 1.802897 2.438940 1.844624 2.282371 1.571646 2.214469 1.656613 2.416614 2.341144 2.100195 2.935972 2.493303 2.578797 3.134157 2.039240 2.609474 2.359917 2.346991 2.602147 2.329099 2.269991 2.644068 2.325448 2.631028 2.853609 3.124675 2.541259 3.056446 3.015285 2.787790 2.605800 2.817607 2.720191 2.792191 2.738818 2.808304 2.921672 2.794905 2.609686 2.663626 2.584159 3.262380 3.633474 4.896576 5.118113 5.317350 57.411419 57.414679 57.412993 57.394834 57.397213 57.388237 57.394235 57.384046 80.066360 105.851160 105.845521 105.838706 5.871779578547D+02 PT629.400S 2017-06-14T18:26:13.000+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 O O O N C C C C C C C C H H H H H H H H H -0.353294 -0.215293 -0.170694 0.011563 0.379529 0.554860 -0.636901 0.007519 0.292048 -0.553491 -0.868960 -0.813100 0.253690 0.297515 0.241202 0.241259 0.259252 0.242382 0.223644 0.233444 0.373827 0.00000 -9.97255 -9.94601 -9.93586 -9.93215 -9.92901 -9.92704 -9.90663 -1.09387 -1.00108 -0.93649 -0.81379 -0.75061 -0.73149 -0.66575 -0.64209 -0.63661 -0.56343 -0.53283 -0.51750 -0.47143 -0.46035 -0.45595 -0.43080 -0.41420 -0.41370 -0.39910 -0.38643 -0.37896 -0.36650 -0.36298 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-8.86291722e-01 -2.13583147e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2354 -2.2527 -0.0543 7.5782 -80.0402 -59.0062 -70.8593 -0.3023 0.1189 -0.1042 -10.0716 10.9624 -0.8908 -0.3023 0.1189 -0.1042 -50.0464 -32.1747 -1.2520 -18.7845 -3.8216 0.2113 12.4512 -0.3136 -0.1302 0.4822 -1603.2634 -1046.3931 -82.8738 -14.5162 -3.0035 -20.6654 1.4244 2.9801 -3.4633 -475.2570 -267.4138 -207.4580 -1.7885 1.8581 -0.4184 0 -589.8582989 9.878E-9 3.565E-4 -7.4879981,8.1502683,-0.6622702,-0.224786,0.0884153,-0.0775005 C01 [X(C8H9N1O3)] -2.8466378 -0.8862917 -0.0213583 @ -0.000067262 -0.000330686 -0.000031488 0.000352588 -0.000290587 -0.000043147 -0.000724792 0.001234777 -0.000057089 0.000245654 -0.001240278 0.000149004 -0.000094251 -0.000230136 0.000086922 0.000159708 0.000090778 -0.000180285 0.000206675 -0.000099001 -0.000068542 0.000669643 0.001283752 -0.000008009 -0.000526676 -0.000704199 0.000032010 -0.000375929 0.000578271 0.000014042 -0.000059097 0.000163610 0.000001363 -0.000070077 -0.000228524 0.000273736 0.000054150 0.000095674 -0.000002987 0.000098932 -0.000255867 -0.000011430 -0.000089904 0.000092707 0.000060568 -0.000079349 0.000103202 -0.000065581 0.000128158 -0.000174493 -0.000009912 -0.000010451 -0.000049449 0.000053174 0.000130348 0.000148521 -0.000059041 -0.000119888 -0.000057898 -0.000125233 0.000171820 -0.000130173 -0.000008073 158.09049999999996 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000084450 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-473.inp" -scrdir="/scratch/" chk=000084450-Freq.chk nprocshared=8 mem=31GB #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 000084450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001285 0.000357 0.143300 0.037625 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.817206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.1626818101 138 324 138 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 21 21 21 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237951 0.000000 2.636024 2.277586 0.000000 2.945602 1.298712 1.289035 0.000000 2.450676 4.831085 4.322003 3.843361 0.000000 4.262065 4.114390 4.849704 3.778925 2.479533 0.000000 3.726149 4.968389 5.088616 4.285392 1.409073 1.420357 0.000000 1.392076 3.696642 2.897078 2.556965 1.429770 2.870004 2.449597 0.000000 2.449148 2.374456 2.396224 1.481912 2.458137 2.460970 2.805694 1.426434 0.000000 3.739727 2.708441 3.641731 2.464254 2.831125 1.406846 2.420219 2.466048 1.415376 0.000000 2.887585 6.208525 5.310873 5.104590 1.519759 3.872517 2.552933 2.547787 3.850291 4.350874 0.000000 5.780038 5.036542 6.182133 5.007273 3.868084 1.518155 2.560243 4.387982 3.855118 2.547196 5.110749 0.000000 4.605869 6.036088 6.167842 5.382465 2.159399 2.176813 1.097201 3.437324 3.902874 3.415376 2.741066 2.761598 0.000000 4.597227 2.288862 3.890265 2.604253 3.924278 2.184520 3.428091 3.437675 2.150194 1.093833 5.443953 2.781814 4.342023 0.000000 2.903267 6.510535 5.400236 5.352316 2.195969 4.534263 3.293956 2.892325 4.234343 4.884230 1.109329 5.795023 3.510410 5.954405 0.000000 2.900432 6.503782 5.394378 5.346523 2.196272 4.532468 3.292587 2.890410 4.230709 4.879819 1.109342 5.802002 3.508686 5.948293 1.794802 0.000000 3.973286 6.996505 6.314058 5.981886 2.165441 4.059240 2.639814 3.461513 4.623191 4.845333 1.101950 5.046592 2.362762 5.925719 1.774434 1.774507 0.000000 6.252876 5.373346 6.589484 5.413361 4.382231 2.178027 3.118423 4.886712 4.332151 3.053389 5.579512 1.107157 3.243527 3.172420 6.102302 6.406363 5.483196 0.000000 6.272521 6.007871 6.990203 5.875173 4.107871 2.179698 2.712877 4.903272 4.616731 3.428799 5.120880 1.104266 2.493677 3.791257 5.898120 5.769862 4.839575 1.781950 0.000000 6.276025 4.827999 6.287131 5.044728 4.616577 2.178534 3.418781 4.908038 4.121530 2.730339 5.945838 1.103942 3.734164 2.572195 6.674605 6.528403 5.964620 1.780180 1.786594 0.000000 0.992376 5.212904 3.600031 3.927005 2.475578 4.697421 3.875465 1.966055 3.272236 4.431802 2.343212 6.191904 4.576045 5.379707 2.218801 2.217615 3.439914 6.664481 6.544590 6.797154 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,7,10,6,5,9,8,4,1,2,3/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s5s6;s1s5;s4s8;s6s9;s5;s6;s7;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1736706 0.8468181 0.4950130 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= 21189 LenC2= 3868 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.29D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.486529063835 -589.613614586095 -0.127085522260 -589.810838777178 -0.197224191083 -589.649044018659 0.161794758520 -589.837749200125 -0.188705181466 -589.847149384293 -0.009400184168 -589.856502760986 -0.009353376693 -589.858197325787 -0.001694564801 -589.858243341877 -0.000046016090 -589.858245141389 -0.000001799512 -589.858309543253 -0.000064401864 -589.858309418936 0.000000124316 -589.858309740544 -0.000000321608 -589.858309700427 0.000000040117 -589.858309815592 -0.000000115165 -589.858309826025 -0.000000010433 -589.858309826206 -0.000000000181 -589.858309826234 -0.000000000028 -589.858309826229 0.000000000005 -589.858309826 19 5.871779304970e+02 -2.744999670800e+03 8.848007486668e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 4160749568 MDV= 4114673249 LenX= 4114673249 LenY= 4114653764 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 4.37D+02 9.95D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 5.90D+02 5.86D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 1.15D+00 1.36D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 7.79D-04 4.03D-03. 47 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 6.06D-08 3.39D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 5.21D-12 5.98D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 2.32D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.660 -0.247 137.452 -0.242 -0.259 51.337 285.735 8.821 331.629 -0.312 0.067 77.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509S 2017-06-14T18:27:29.000+02:00 -18.81722 -18.78512 -18.78258 -14.19881 -10.00177 -9.97255 -9.94601 -9.93586 -9.93216 -9.92901 -9.92704 -9.90663 -1.09387 -1.00108 -0.93649 -0.81379 -0.75061 -0.73149 -0.66575 -0.64209 -0.63661 -0.56343 -0.53283 -0.51750 -0.47143 -0.46035 -0.45595 -0.43080 -0.41420 -0.41370 -0.39910 -0.38643 -0.37897 -0.36650 -0.36298 -0.34770 -0.33120 -0.32363 -0.30553 -0.25411 -0.24911 -0.24098 -0.21871 -0.21748 -0.12414 -0.05294 -0.04108 0.00746 0.05812 0.07742 0.08135 0.08912 0.09563 0.11863 0.13612 0.13784 0.14295 0.14926 0.15034 0.16516 0.17503 0.18711 0.19250 0.21618 0.22624 0.24130 0.24484 0.25098 0.27152 0.27682 0.29149 0.30802 0.32672 0.33155 0.34378 0.35020 0.35893 0.36928 0.37164 0.39273 0.39545 0.40845 0.42094 0.43059 0.45424 0.46336 0.50008 0.51226 0.54150 0.54582 0.55637 0.57548 0.60996 0.61451 0.65052 0.68884 0.70844 0.71241 0.72909 0.73528 0.74897 0.75670 0.81616 0.84180 0.86363 0.88257 0.93570 0.94674 0.97137 0.99096 1.02997 1.04204 1.05544 1.08143 1.08880 1.10264 1.13683 1.14097 1.23630 1.26943 1.28825 1.36522 1.40241 1.57766 1.70485 1.77636 22.25196 22.52690 22.56330 22.60414 22.61553 22.64767 22.67233 22.76749 31.35433 41.46673 41.50011 41.57338 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 O O O N C C C C C C C C H H H H H H H H H -0.358820 -0.225493 -0.178214 0.012621 0.378615 0.514612 -0.595530 0.014084 0.291318 -0.536495 -0.861808 -0.806572 0.242468 0.295454 0.240853 0.240943 0.256225 0.241229 0.223571 0.235003 0.375936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C 0.017116 -0.225493 -0.178214 0.012621 0.378615 0.514612 -0.353062 0.014084 0.291318 -0.241041 -0.123787 -0.106769 0.00000 -2.86490513e+00 8.25323487e-01 2.15318380e-02 1.39660304e+02 -2.47094960e-01 1.37452375e+02 -2.42483729e-01 -2.58732893e-01 5.13374359e+01 -14.4781 -6.6449 0.0006 0.0007 0.0009 9.8252 15.3492 25.0045 91.3531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9604 24.3587 91.3513 154.8431 169.8195 204.3531 207.9172 265.1196 332.3036 345.8695 354.1187 371.7338 394.9161 456.5944 474.2708 522.0631 563.0248 600.9528 681.7716 711.0402 736.5607 761.5381 880.7554 889.5829 938.8240 963.8466 990.1388 1017.4594 1045.2741 1054.0526 1118.5216 1154.4587 1192.8295 1239.7478 1265.9520 1297.3707 1353.6966 1392.7977 1401.4220 1401.9703 1414.9035 1467.7254 1472.6124 1477.0715 1478.6886 1497.3883 1592.5758 1630.6585 2954.0053 2978.0923 3022.9647 3060.2127 3087.7635 3091.8814 3124.0379 3168.1898 3534.2781 12.0150 1.0141 4.6462 2.8251 1.2502 5.6533 2.4759 2.7910 4.5612 4.7107 1.1900 8.2742 6.7136 5.7529 4.0938 4.3263 3.1054 3.9640 6.0289 10.6614 5.8767 5.4572 5.1438 1.3407 1.3474 4.6593 1.5861 1.4221 1.5055 1.5531 1.6808 2.3327 6.7542 2.3973 1.4205 4.9256 8.7805 2.4790 1.6196 1.2117 2.8581 1.7062 1.0648 1.1722 1.0455 1.8239 6.2434 6.7627 1.0405 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