Gaussian 09 GINC-KIMIK2033 CBGUSER 000231433 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24932.inp" -scrdir="/scratch/" chk=000231433.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 000231433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 9 3 8 22 23 5 6 7 8 10 9 11 12 13 9 14 16 15 17 14 18 15 19 20 21 1.2091 1.3339 1.3101 1.0237 1.0145 1.4417 1.4325 1.3978 1.4764 1.3685 1.4941 1.3687 1.4337 1.4331 1.524 1.4346 1.0881 1.4334 1.0895 1.3766 1.0878 1.3786 1.0896 1.0908 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 2 2 22 5 5 6 4 4 8 4 4 9 4 4 12 2 2 5 1 1 6 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 22 23 23 6 7 7 8 10 10 9 11 11 12 13 13 5 9 9 6 8 8 14 16 16 15 17 17 14 18 18 15 19 19 12 20 20 13 21 21 121.2012 123.1129 114.335 116.9653 112.8182 123.6114 123.5703 106.5416 118.7733 134.6849 106.5718 119.3166 134.1116 116.251 115.9725 127.7765 123.2062 129.2865 107.504 128.8398 124.59 106.5642 118.4017 121.8575 119.7407 118.1682 121.9906 119.8412 120.1866 118.8332 120.9803 120.5448 118.7208 120.7344 122.7759 117.3256 119.8985 122.4276 117.6432 119.9293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 3 3 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 2 2 5 5 5 5 16 16 6 6 17 17 7 7 18 18 7 7 19 19 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 8 8 22 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 22 23 5 9 23 8 10 8 10 9 11 9 11 12 13 12 13 2 9 2 9 14 16 14 16 1 8 1 8 15 17 15 17 14 18 14 18 15 19 15 19 1 6 1 6 12 20 12 20 13 21 13 21 10 20 10 20 11 21 11 21 -13.3208 -166.0846 -174.4467 6.2881 -152.1043 0.0296 179.9043 -179.9024 -0.0277 0.063 -179.9321 179.9951 -0.0001 -0.0233 179.9463 -179.9481 0.0215 -179.5121 -0.1084 0.6425 -179.9538 0.0564 -179.8822 179.8874 -0.0512 179.003 -0.1264 -1.0029 179.8677 -0.0228 179.9571 179.9836 -0.0364 0.0439 -179.9833 -179.9215 0.0513 -0.0196 -179.997 179.9458 -0.0315 0.325 179.5014 -179.0304 0.146 -0.0368 179.9911 179.9031 -0.0689 0.0248 179.9991 -179.9557 0.0187 -0.0155 179.9558 -179.9878 -0.0164 -0.0027 -179.9765 179.9741 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5283 LenP2D= 18588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.89D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00971 0.00984 0.01251 0.01601 0.01674 0.01726 0.01778 0.01831 0.01904 0.01937 0.01944 0.02031 0.02037 0.02086 0.02132 0.02206 0.02260 0.02380 0.04120 0.08511 0.14232 0.15963 0.16000 0.16000 0.16000 0.16002 0.16003 0.16085 0.22062 0.22183 0.23319 0.23761 0.24577 0.24907 0.24963 0.25002 0.25312 0.26523 0.31564 0.33017 0.33858 0.34729 0.34768 0.34868 0.34877 0.35032 0.35079 0.35832 0.37718 0.38095 0.39096 0.40071 0.40495 0.43717 0.44210 0.45127 0.46420 0.48149 0.48707 0.50183 0.57631 0.68322 0.82399 RFO step: Lambda=-3.18644866D-06. 1 2 3 0.00161029 0.00000308 0.00000000 0.00000987 0.00000962 0.00000962 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.42188 2.55245 2.53027 1.95516 1.92038 2.70868 2.70079 2.68571 2.78475 2.64072 2.81890 2.64228 2.71791 2.71369 2.83931 2.71809 2.06764 2.70897 2.06845 2.65409 2.07085 2.66189 2.07221 2.07107 2.07037 2.05327 2.10928 2.01991 2.15398 1.96106 2.16498 2.15714 1.85661 2.06806 2.35852 1.86580 2.08665 2.33073 2.03246 2.02327 2.22746 2.18224 2.21307 1.88787 2.24710 2.18264 1.85344 2.06885 2.11643 2.09791 2.06010 2.11591 2.10717 2.08964 2.09582 2.09773 2.10642 2.08863 2.08813 2.14238 2.06439 2.07642 2.13278 2.07352 2.07689 0.00322 3.13871 -3.13993 -0.00261 3.13501 -0.00118 3.14053 3.14156 0.00008 -0.00021 -3.14081 3.14025 -0.00035 -0.00018 3.14078 -3.14050 0.00046 3.14007 0.00208 -0.00167 -3.13966 0.00010 3.14125 -3.14134 -0.00018 -3.14107 0.00148 -0.00067 -3.14131 0.00002 3.14124 -3.14025 0.00096 0.00010 -3.14157 -3.14078 0.00074 -0.00026 3.14145 3.14062 -0.00086 0.00239 -3.14012 3.14029 -0.00221 -0.00018 3.14123 -3.14134 0.00006 0.00017 3.14155 -3.14105 0.00034 0.00008 -3.14133 -3.14144 0.00034 -0.00005 -3.14143 3.14144 0.00005 0.00032 0.00026 0.00056 0.00008 0.00013 -0.00004 -0.00011 0.00013 -0.00003 0.00018 0.00011 0.00028 0.00010 0.00015 0.00022 0.00019 0.00008 0.00014 0.00008 0.00014 0.00011 0.00011 0.00010 0.00005 0.00006 0.00089 -0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00003 0.00009 -0.00001 -0.00007 0.00002 0.00000 -0.00003 0.00005 0.00009 -0.00014 -0.00022 0.00031 -0.00008 -0.00020 0.00025 -0.00005 0.00002 0.00003 -0.00005 0.00005 0.00004 -0.00008 -0.00004 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00007 0.00000 0.00007 -0.00004 0.00002 -0.00007 0.00002 0.00006 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00007 0.00003 -0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00006 0.00003 -0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00001 0.00001 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00073 0.00081 0.00063 0.00002 0.00005 -0.00051 -0.00067 0.00044 -0.00041 0.00063 0.00015 0.00060 -0.00019 -0.00016 0.00084 -0.00016 0.00010 -0.00012 0.00008 0.00062 0.00013 0.00060 0.00012 0.00006 0.00006 0.00062 -0.00019 -0.00019 0.00023 0.00008 0.00005 -0.00013 0.00039 -0.00003 -0.00036 0.00012 0.00021 -0.00033 0.00012 0.00015 -0.00027 -0.00006 0.00041 -0.00037 -0.00041 0.00055 -0.00026 0.00002 -0.00011 0.00009 -0.00006 0.00003 0.00003 -0.00013 0.00018 -0.00005 -0.00006 0.00011 -0.00005 -0.00002 0.00013 -0.00011 -0.00011 0.00013 -0.00002 -0.00186 0.00009 -0.00134 0.00158 0.00208 0.00087 -0.00009 0.00103 0.00007 0.00032 0.00010 0.00016 -0.00006 -0.00031 -0.00012 -0.00013 0.00006 0.00076 -0.00170 0.00196 -0.00050 0.00020 0.00048 -0.00110 -0.00083 -0.00053 -0.00136 -0.00026 -0.00109 0.00005 0.00022 -0.00025 -0.00007 0.00027 0.00015 0.00005 -0.00006 -0.00005 -0.00006 0.00017 0.00015 -0.00140 -0.00061 0.00111 0.00190 -0.00024 0.00001 -0.00051 -0.00026 -0.00003 0.00008 -0.00021 -0.00009 -0.00001 -0.00025 0.00011 -0.00014 0.00003 -0.00008 0.00005 -0.00007 -0.00060 -0.00032 -0.00024 -0.00002 0.00024 0.00029 0.00031 -0.00016 0.00026 -0.00023 0.00032 -0.00004 0.00038 0.00048 0.00005 0.00058 0.00013 0.00046 0.00014 -0.00024 0.00017 -0.00030 0.00015 0.00007 0.00010 0.00120 0.00044 0.00049 -0.00091 0.00005 -0.00003 -0.00001 -0.00017 0.00003 0.00014 -0.00001 -0.00019 0.00020 0.00005 0.00015 -0.00020 -0.00037 0.00015 0.00022 -0.00005 0.00014 -0.00008 0.00003 0.00030 -0.00033 0.00025 0.00025 -0.00049 0.00001 -0.00033 0.00032 -0.00006 -0.00016 0.00022 -0.00008 -0.00026 0.00035 -0.00013 -0.00022 0.00035 -0.00102 0.00334 -0.00017 0.00105 0.00471 0.00028 0.00092 -0.00033 0.00031 -0.00012 -0.00027 0.00049 0.00034 0.00003 0.00023 -0.00065 -0.00045 0.00071 -0.00033 -0.00010 -0.00113 -0.00045 -0.00023 0.00043 0.00065 0.00010 -0.00009 0.00029 0.00010 -0.00001 -0.00013 -0.00021 -0.00033 -0.00022 -0.00002 -0.00045 -0.00024 0.00025 0.00007 0.00047 0.00030 -0.00098 -0.00080 0.00007 0.00026 0.00027 0.00022 0.00006 0.00000 -0.00019 -0.00011 -0.00006 0.00001 0.00008 0.00013 -0.00013 -0.00007 0.00006 -0.00001 0.00024 0.00016 0.00014 0.00049 0.00039 0.00000 0.00029 -0.00021 -0.00035 0.00028 -0.00015 0.00040 0.00046 0.00056 0.00019 0.00032 0.00089 0.00042 0.00023 0.00034 0.00022 0.00038 0.00030 0.00030 0.00026 0.00013 0.00016 0.00182 0.00029 0.00035 -0.00063 0.00013 0.00001 -0.00014 0.00023 0.00000 -0.00023 0.00011 0.00002 -0.00013 0.00017 0.00030 -0.00047 -0.00042 0.00057 -0.00015 -0.00042 0.00073 -0.00031 0.00005 0.00019 -0.00023 0.00018 0.00028 -0.00046 -0.00013 -0.00015 0.00027 -0.00012 -0.00005 0.00017 -0.00010 -0.00014 0.00024 -0.00024 -0.00010 0.00034 -0.00288 0.00342 -0.00151 0.00263 0.00680 0.00115 0.00083 0.00070 0.00038 0.00021 -0.00017 0.00065 0.00027 -0.00028 0.00011 -0.00078 -0.00039 0.00146 -0.00203 0.00186 -0.00163 -0.00024 0.00025 -0.00067 -0.00018 -0.00043 -0.00145 0.00003 -0.00099 0.00004 0.00010 -0.00046 -0.00041 0.00005 0.00014 -0.00039 -0.00030 0.00020 0.00001 0.00064 0.00045 -0.00239 -0.00142 0.00119 0.00215 0.00003 0.00022 -0.00045 -0.00026 -0.00022 -0.00003 -0.00027 -0.00008 0.00007 -0.00012 -0.00002 -0.00021 0.00009 -0.00010 0.00028 0.00009 2.42202 2.55294 2.53066 1.95516 1.92067 2.70847 2.70044 2.68599 2.78459 2.64112 2.81935 2.64285 2.71811 2.71401 2.84019 2.71851 2.06787 2.70931 2.06867 2.65447 2.07115 2.66219 2.07247 2.07120 2.07053 2.05508 2.10957 2.02026 2.15335 1.96119 2.16500 2.15700 1.85684 2.06806 2.35829 1.86591 2.08667 2.33060 2.03263 2.02356 2.22699 2.18183 2.21364 1.88772 2.24669 2.18337 1.85313 2.06889 2.11662 2.09767 2.06028 2.11619 2.10671 2.08952 2.09567 2.09800 2.10631 2.08858 2.08830 2.14228 2.06425 2.07665 2.13254 2.07342 2.07722 0.00034 -3.14106 -3.14145 0.00002 -3.14138 -0.00003 3.14137 -3.14093 0.00046 -0.00001 -3.14098 3.14090 -0.00008 -0.00045 3.14089 -3.14128 0.00007 3.14153 0.00005 0.00019 -3.14129 -0.00015 3.14150 3.14118 -0.00036 -3.14149 0.00004 -0.00064 3.14089 0.00006 3.14133 -3.14072 0.00055 0.00014 -3.14143 -3.14117 0.00044 -0.00005 3.14146 3.14126 -0.00041 0.00000 -3.14153 3.14148 -0.00005 -0.00015 3.14145 3.14139 -0.00020 -0.00005 3.14152 -3.14132 0.00025 0.00015 -3.14144 -3.14146 0.00013 0.00005 -3.14153 -3.14147 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000893 0.000128 0.008319 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.067214e-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 R22 R23 R24 R25 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 9 3 8 22 23 5 6 7 8 10 9 11 12 13 9 14 16 15 17 14 18 15 19 20 21 1.2816 1.3507 1.339 1.0346 1.0162 1.4334 1.4292 1.4212 1.4736 1.3974 1.4917 1.3982 1.4383 1.436 1.5025 1.4384 1.0942 1.4335 1.0946 1.4045 1.0958 1.4086 1.0966 1.096 1.0956 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 3 2 2 22 5 5 6 4 4 8 4 4 9 4 4 12 2 2 5 1 1 6 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 22 23 23 6 7 7 8 10 10 9 11 11 12 13 13 5 9 9 6 8 8 14 16 16 15 17 17 14 18 18 15 19 19 12 20 20 13 21 21 117.6436 120.8527 115.7323 123.414 112.3603 124.0445 123.5952 106.3761 118.4909 135.133 106.9024 119.5564 133.5411 116.4513 115.9246 127.624 125.0333 126.7994 108.1669 128.7496 125.0562 106.1941 118.5361 121.2626 120.2013 118.0352 121.2326 120.7322 119.7276 120.0815 120.1909 120.6892 119.6696 119.6412 122.7495 118.2806 118.9699 122.1993 118.8039 118.9968 -DE/DX = 0.0009|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 3 3 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 2 2 5 5 5 5 16 16 6 6 17 17 7 7 18 18 7 7 19 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 8 8 22 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 22 23 5 9 23 8 10 8 10 9 11 9 11 12 13 12 13 2 9 2 9 14 16 14 16 1 8 1 8 15 17 15 17 14 18 14 18 15 19 15 19 1 6 1 6 12 20 12 20 13 21 13 21 10 20 10 20 11 21 11 0.1843 -180.1652 -179.9049 -0.1498 -180.3771 -0.0674 179.9393 -180.0021 0.0047 -0.0121 -179.955 179.9229 -0.02 -0.0102 179.9536 -179.9377 0.0262 179.9128 0.1191 -0.0957 -179.8893 0.0056 179.9806 180.0148 -0.0102 -179.9698 0.085 -0.0384 180.0164 0.0012 179.9796 -179.9234 0.0551 0.0055 -179.9987 -179.9535 0.0424 -0.0146 179.9918 179.9445 -0.0491 0.1367 -179.9155 179.9256 -0.1265 -0.0102 179.979 180.0144 0.0037 0.0097 179.9978 -179.9689 0.0193 0.0045 -179.9847 -179.9914 0.0195 -0.0026 -179.9908 -180.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040062 0.000000 2.897021 1.333929 0.000000 3.526833 3.594916 4.626977 0.000000 3.580852 2.452446 3.677988 1.441653 0.000000 2.441398 3.702568 4.378799 1.432450 2.394159 0.000000 4.837126 4.885728 5.989230 1.397761 2.502605 2.493982 0.000000 2.424249 1.310078 2.303538 2.338806 1.476374 2.419373 3.687831 0.000000 1.209149 2.562702 2.969104 2.346306 2.419884 1.494113 3.696963 1.524026 0.000000 4.915640 3.158634 4.486650 2.418804 1.368540 3.661122 2.874354 2.625683 3.779034 0.000000 3.205392 5.042288 5.604296 2.417645 3.666876 1.368653 2.875640 3.777844 2.636732 4.825039 0.000000 5.916373 5.258557 6.508123 2.404574 2.831215 3.757943 1.433703 4.272854 4.717898 2.468119 4.302713 0.000000 5.248855 5.987547 6.951202 2.400400 3.763847 2.819045 1.433077 4.707278 4.279437 4.300436 2.464626 2.574189 0.000000 5.928408 4.563671 5.882579 2.744866 2.408087 4.172173 2.436262 3.858293 4.729321 1.434649 5.053970 1.376620 3.797018 0.000000 4.596907 6.035690 6.781915 2.746711 4.182842 2.404153 2.441795 4.727016 3.870089 5.057366 1.433377 3.802194 1.378606 4.871129 0.000000 5.402064 3.049910 4.344220 3.426249 2.151450 4.544680 3.961759 2.983678 4.374151 1.088085 5.788301 3.437421 5.388519 2.188816 6.118334 0.000000 3.141786 5.541655 5.872023 3.424863 4.547815 2.154081 3.964577 4.372570 2.989523 5.787461 1.089469 5.392179 3.437481 6.115403 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-0.20388 0.22397 1.17430 0.81382 0.75793 0.39868 0.93026 0.92899 0.77407 -0.35179 -0.15385 0.19698 1.17424 0.81394 0.74991 0.43092 0.87862 0.88878 0.85182 -0.05035 0.34170 0.24302 1.17453 0.81366 0.78943 0.32394 0.90872 0.89810 0.70612 0.14402 0.24828 0.16683 1.17433 0.81403 0.75067 0.55966 0.92366 0.94966 0.75985 0.18575 0.11536 0.22886 1.17436 0.81399 0.75388 0.56981 0.92087 0.96388 0.73878 0.13280 0.16438 0.21709 1.17434 0.81403 0.75237 0.53151 0.94781 0.91325 0.76979 0.20760 0.07736 0.24943 1.17438 0.81399 0.75668 0.53837 0.94793 0.92465 0.74533 0.18948 0.09223 0.23870 1.17440 0.81412 0.75660 0.50466 0.91463 0.94794 0.75214 -0.04044 0.13674 0.24505 1.17438 0.81413 0.75560 0.50632 0.91693 0.94334 0.75902 0.01629 0.08490 0.24541 0.51641 0.20992 0.51581 0.20900 0.51872 0.23849 0.51788 0.23723 0.51823 0.25536 0.51774 0.25117 0.48324 0.16993 0.50032 0.17850 0.5935 -0.7340 0.4731 1.0559 -64.4331 -81.1820 -89.7953 5.2771 -3.1811 -0.5273 14.0371 -2.7119 -11.3252 5.2771 -3.1811 -0.5273 -58.6857 -8.8891 -8.8377 28.6988 -16.4453 10.8670 -7.3451 2.1886 -3.8701 3.0089 -1642.5285 -1270.4673 -97.8770 57.4432 -53.2987 6.2547 -5.6328 25.1043 -5.4384 -602.8889 -429.9259 -274.5964 -14.2212 7.7615 -14.4139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040772 0.000000 2.753767 1.350700 0.000000 3.597692 3.621062 4.600792 0.000000 3.643978 2.495946 3.698666 1.433370 0.000000 2.502176 3.697958 4.293344 1.429195 2.378196 0.000000 4.926716 4.942827 5.997053 1.421217 2.520978 2.512024 0.000000 2.472259 1.338963 2.301179 2.327482 1.473624 2.394326 3.702573 0.000000 1.281605 2.541750 2.865674 2.346793 2.410336 1.491696 3.719740 1.502496 0.000000 5.005616 3.234558 4.572586 2.432746 1.397410 3.673012 2.896052 2.653923 3.797907 0.000000 3.257116 5.060168 5.520979 2.443186 3.682280 1.398237 2.905489 3.780688 2.655909 4.865598 0.000000 6.016080 5.340104 6.564365 2.430938 2.866069 3.778764 1.438258 4.303373 4.746846 2.495415 4.337551 0.000000 5.327801 6.032792 6.927218 2.422093 3.778549 2.841631 1.436022 4.715815 4.301385 4.324666 2.488211 2.579238 0.000000 6.025054 4.640479 5.960723 2.768277 2.437618 4.192216 2.458561 3.885241 4.753348 1.438351 5.099855 1.404485 3.824121 0.000000 4.653106 6.067840 6.720706 2.777096 4.203927 2.427811 2.472071 4.733461 3.887694 5.100402 1.433527 3.837146 1.408610 4.922191 0.000000 5.480671 3.124178 4.459451 3.440255 2.176438 4.553723 3.989823 3.011465 4.386907 1.094150 5.828384 3.475341 5.418770 2.202125 6.163907 0.000000 3.156571 5.533045 5.745543 3.446999 4.555210 2.177226 3.999937 4.362121 2.996909 5.823633 1.094578 5.431963 3.475004 6.161468 2.203817 6.729858 0.000000 7.032282 6.430166 7.660086 3.434962 3.961595 4.697178 2.202149 5.397424 5.777784 3.482130 5.038913 1.095848 2.870428 2.172886 4.262538 4.369063 6.121869 0.000000 6.419598 7.046167 7.989743 3.426104 4.698441 3.937846 2.196259 5.748529 5.396478 5.026712 3.473079 2.862915 1.096566 4.248016 2.171287 6.107793 4.368085 2.720241 0.000000 7.053733 5.390445 6.737549 3.864227 3.420505 5.287421 3.448046 4.809583 5.794241 2.182598 6.179777 2.159814 4.728301 1.095963 5.918660 2.508083 7.248168 2.486424 4.982121 0.000000 5.419646 7.102122 7.676033 3.872677 5.299001 3.416365 3.457297 5.776671 4.814008 6.178447 2.183749 4.734429 2.163500 5.914267 1.095593 7.248826 2.520829 4.988406 2.482040 6.867642 0.000000 1.956105 2.080427 1.034626 4.599992 3.993770 3.976108 6.021145 2.520200 2.484412 5.085847 5.041977 6.794498 6.763744 6.390878 6.351890 5.162418 5.090976 7.881786 7.853600 7.267663 7.225490 0.000000 3.702602 2.012209 1.016223 5.526117 4.501236 5.299778 6.897352 3.199978 3.881530 5.187622 6.537074 7.352154 7.889436 6.615381 7.727562 4.877866 6.748755 8.442353 8.939131 7.291398 8.689986 1.805865 0.000000 1.0067192 0.5712092 0.3644319 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5276 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.88D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -645.752475226507 -645.735568634865 0.016906591642 -645.862265509790 -0.126696874925 -645.906908242892 -0.044642733103 -645.935711915412 -0.028803672519 -645.943125700443 -0.007413785031 -645.944495544146 -0.001369843703 -645.944561582518 -0.000066038372 -645.944578879736 -0.000017297218 -645.944579784653 -0.000000904917 -645.944574969566 0.000004815087 -645.944575020589 -0.000000051023 -645.944575083919 -0.000000063330 -645.944575149867 -0.000000065948 -645.944575158938 -0.000000009071 -645.944575159375 -0.000000000437 -645.944575159427 -0.000000000053 -645.944575159430 -0.000000000003 -645.944575159423 0.000000000007 -645.944575159 19 6.435400029954e+02 -3.293332484002e+03 1.109693221075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33508728e-01 -2.88796078e-01 1.86134955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.069393503 0.064479939 0.003524433 -0.000663088 -0.017880978 -0.003091198 -0.020025580 0.007170806 0.011014542 -0.019559341 0.000011462 0.000540532 -0.006486203 0.028198482 0.002081277 -0.009321565 -0.027115185 0.000559189 0.009535186 -0.001742209 -0.000607285 0.026208200 0.007541611 -0.001232390 0.054867022 -0.060137872 -0.004662253 0.005895365 -0.018612394 -0.000370758 0.011030606 0.018079064 0.000006309 0.015214184 0.014156845 -0.000241597 0.008957361 -0.019005117 -0.000362106 -0.011348726 -0.016578778 0.000065831 -0.007304011 0.020491208 0.000301488 -0.003145888 -0.002782938 0.000095569 -0.001967141 0.003306279 0.000092071 0.005540405 -0.002545303 -0.000146187 0.005025063 0.000910091 -0.000109956 0.002506891 -0.003041149 -0.000092891 0.003150331 0.002334044 -0.000103349 0.004742236 0.006975193 -0.003351689 -0.003457806 -0.004213103 -0.003909582 0.069393503 0.017960720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.957410226251 -645.957827020837 -0.000416794586 -645.957720009712 0.000107011125 -645.957842283046 -0.000122273334 -645.957846197922 -0.000003914877 -645.957847372201 -0.000001174279 -645.957885185316 -0.000037813115 -645.957885311400 -0.000000126084 -645.957885143918 0.000000167482 -645.957885360164 -0.000000216246 -645.957885366489 -0.000000006325 -645.957885366764 -0.000000000275 -645.957885366799 -0.000000000035 -645.957885366800 0.000000000000 -645.957885367 14 6.428523785968e+02 -3.280571091056e+03 1.103714632027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760938 -14.059251 -14.051237 -9.989607 -9.941101 -9.927836 -9.925937 -9.925469 -9.922959 -9.922609 -9.921309 -9.917599 -9.916494 -9.916187 -9.916056 -0.956883 -0.933071 -0.823462 -0.768387 -0.754288 -0.724068 -0.685565 -0.664158 -0.625839 -0.586635 -0.560654 -0.542438 -0.517963 -0.499475 -0.476291 -0.467802 -0.446585 -0.419926 -0.407703 -0.399339 -0.398095 -0.379787 -0.369678 -0.358136 -0.357257 -0.340622 -0.333638 -0.313430 -0.304186 -0.302583 -0.272755 -0.266768 -0.234409 -0.223789 -0.200256 -0.191904 -0.113287 -0.090275 -0.049931 0.001615 0.010481 0.061440 0.084881 0.099259 0.104289 0.111144 0.120703 0.122465 0.134243 0.138669 0.152451 0.158719 0.173055 0.188040 0.199212 0.210759 0.219204 0.223208 0.235976 0.248764 0.253562 0.255748 0.282332 0.284899 0.286830 0.302886 0.312138 0.320909 0.324424 0.331804 0.333967 0.334544 0.338317 0.354356 0.362849 0.370842 0.389382 0.390894 0.396532 0.397295 0.413120 0.415364 0.419363 0.431921 0.435525 0.441058 0.458201 0.463657 0.475180 0.484729 0.502247 0.515046 0.515851 0.528893 0.553343 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85918 0.97087 0.87918 1.16203 1.21014 0.99484 0.30888 0.35163 0.38210 1.15991 0.83012 0.90526 0.75609 0.88035 1.16173 0.81165 -0.04673 0.22949 0.25097 1.15915 0.83137 0.83369 0.73533 0.93174 1.00895 1.16468 0.16018 0.23800 0.49299 1.17428 0.81360 0.74701 0.53523 0.93436 0.92366 0.77380 -0.03257 0.08928 0.23337 1.17432 0.81377 0.75551 0.41118 0.90305 0.93778 0.77713 -0.24081 -0.17543 0.20577 1.17431 0.81374 0.75241 0.44198 0.90476 0.93298 0.78548 -0.22120 -0.20724 0.22501 1.17433 0.81384 0.75741 0.41476 0.92095 0.92513 0.77179 -0.34040 -0.15948 0.19941 1.17425 0.81396 0.74990 0.43300 0.87437 0.88319 0.85714 -0.07042 0.29976 0.25093 1.17459 0.81371 0.78548 0.34972 0.89348 0.88751 0.70145 0.12683 0.25979 0.18590 1.17437 0.81405 0.75114 0.56919 0.91922 0.93897 0.75307 0.17632 0.11834 0.23301 1.17440 0.81401 0.75493 0.57682 0.91677 0.95567 0.73078 0.13309 0.16286 0.21869 1.17438 0.81405 0.75151 0.55458 0.94012 0.90582 0.76333 0.20115 0.07424 0.25327 1.17442 0.81401 0.75607 0.56053 0.94311 0.91527 0.73775 0.18590 0.08602 0.24247 1.17443 0.81415 0.75657 0.51558 0.90787 0.94035 0.74804 -0.03459 0.13373 0.24947 1.17442 0.81415 0.75568 0.51779 0.91362 0.93331 0.75412 0.01386 0.08978 0.24979 0.51364 0.21747 0.51286 0.21143 0.51468 0.24494 0.51458 0.24392 0.51558 0.26042 0.51508 0.25586 0.46727 0.15999 0.49583 0.17554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C H H H H H H H H -0.251374 0.061159 -0.556065 -0.192019 0.437729 0.397783 0.522263 -0.266087 -0.178453 -0.447688 -0.438009 -0.432458 -0.415550 -0.205609 -0.216525 0.268897 0.275708 0.240374 0.241502 0.223998 0.229053 0.372739 0.328632 0.00000 3.84052117e-01 -3.56099570e-01 -1.88534285e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9762 -0.9051 -0.0479 1.3321 -64.5643 -81.2544 -90.5627 5.5441 -0.6472 -0.1248 14.2295 -2.4606 -11.7689 5.5441 -0.6472 -0.1248 -54.6771 -6.7354 -11.1608 32.6546 -16.3717 -1.8984 -5.8802 2.9818 -4.5981 1.0645 -1644.6233 -1280.4013 -100.0759 75.7290 8.9847 17.6248 -4.0962 35.5792 -4.3637 -615.0740 -440.0552 -279.4214 -4.6154 11.6705 -8.5022 0 -645.9578854 9.284E-9 1.337E-4 10.5792765,-1.8294091,-8.7498674,4.1219325,-0.4812082,-0.0927911 C01 [X(C12H8N2O1)] 0.3840521 -0.3560996 -0.0188534 @ -0.000115789 0.000357857 -0.000044786 -0.000133648 0.000027365 0.000093074 -0.000259688 -0.000238288 -0.000129304 -0.000197310 0.000028194 -0.000032907 -0.000052733 0.000250801 0.000143681 0.000004062 -0.000278787 -0.000086459 -0.000127339 0.000009471 -0.000029976 0.000505770 -0.000078358 -0.000357020 0.000085886 -0.000193693 0.000288507 -0.000130023 -0.000027321 0.000046452 -0.000008908 0.000082157 -0.000001448 0.000084117 0.000022914 0.000013238 0.000090724 -0.000024487 -0.000000186 0.000100582 -0.000112417 -0.000001900 0.000114946 0.000105092 0.000003442 -0.000022980 -0.000090586 -0.000013080 0.000023716 0.000097018 0.000000641 0.000111364 0.000009435 -0.000001937 0.000095484 -0.000025250 -0.000003405 -0.000016371 -0.000058043 -0.000010141 0.000009621 0.000064463 0.000003370 -0.000019813 0.000086696 0.000065487 -0.000141673 -0.000014233 0.000054658 188.1411999999999 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000231433 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25439.inp" -scrdir="/scratch/" chk=000231433-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 000231433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000527 0.000135 0.007608 0.002238 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.849433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.0461695302 166 392 166 51 51 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.040772 0.000000 2.753767 1.350700 0.000000 3.597692 3.621062 4.600791 0.000000 3.643978 2.495946 3.698665 1.433370 0.000000 2.502176 3.697959 4.293344 1.429194 2.378196 0.000000 4.926716 4.942827 5.997053 1.421218 2.520978 2.512024 0.000000 2.472259 1.338962 2.301178 2.327483 1.473624 2.394326 3.702573 0.000000 1.281605 2.541751 2.865674 2.346793 2.410336 1.491696 3.719741 1.502496 0.000000 5.005617 3.234558 4.572586 2.432746 1.397410 3.673011 2.896052 2.653923 3.797907 0.000000 3.257115 5.060169 5.520978 2.443186 3.682280 1.398236 2.905489 3.780689 2.655909 4.865597 0.000000 6.016080 5.340104 6.564365 2.430939 2.866069 3.778763 1.438258 4.303374 4.746846 2.495415 4.337551 0.000000 5.327802 6.032793 6.927218 2.422094 3.778550 2.841631 1.436023 4.715817 4.301385 4.324666 2.488211 2.579239 0.000000 6.025054 4.640479 5.960723 2.768278 2.437618 4.192216 2.458561 3.885241 4.753348 1.438351 5.099856 1.404485 3.824122 0.000000 4.653105 6.067840 6.720706 2.777096 4.203927 2.427811 2.472071 4.733462 3.887694 5.100402 1.433527 3.837147 1.408610 4.922191 0.000000 5.480671 3.124178 4.459451 3.440255 2.176438 4.553723 3.989824 3.011465 4.386907 1.094151 5.828384 3.475341 5.418771 2.202125 6.163908 0.000000 3.156570 5.533045 5.745542 3.446998 4.555210 2.177226 3.999936 4.362121 2.996909 5.823632 1.094577 5.431962 3.475005 6.161468 2.203817 6.729858 0.000000 7.032282 6.430167 7.660086 3.434962 3.961595 4.697178 2.202150 5.397424 5.777785 3.482131 5.038913 1.095848 2.870429 2.172886 4.262539 4.369064 6.121869 0.000000 6.419599 7.046167 7.989743 3.426105 4.698441 3.937846 2.196259 5.748530 5.396478 5.026712 3.473079 2.862915 1.096565 4.248017 2.171287 6.107794 4.368085 2.720242 0.000000 7.053734 5.390446 6.737549 3.864228 3.420505 5.287421 3.448046 4.809583 5.794241 2.182599 6.179777 2.159815 4.728302 1.095964 5.918661 2.508084 7.248168 2.486424 4.982121 0.000000 5.419646 7.102123 7.676033 3.872678 5.299001 3.416365 3.457298 5.776672 4.814009 6.178448 2.183750 4.734429 2.163500 5.914267 1.095593 7.248826 2.520830 4.988406 2.482040 6.867643 0.000000 1.956105 2.080427 1.034626 4.599991 3.993770 3.976108 6.021145 2.520200 2.484412 5.085846 5.041977 6.794498 6.763744 6.390878 6.351890 5.162418 5.090975 7.881786 7.853600 7.267663 7.225490 0.000000 3.702602 2.012208 1.016222 5.526116 4.501235 5.299777 6.897352 3.199978 3.881529 5.187621 6.537073 7.352154 7.889436 6.615381 7.727562 4.877866 6.748754 8.442353 8.939131 7.291398 8.689986 1.805865 0.000000 C12H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:14,15,12,13,10,11,7,5,6,4,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23O1N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s10;s11;s12;s13;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0067191 0.5712092 0.3644318 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= 5671 NPrTT= 29742 LenC2= 5276 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.88D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -645.775293427062 -645.702778765118 0.072514661944 -645.868063797406 -0.165285032288 -645.910419013769 -0.042355216364 -645.946734629878 -0.036315616109 -645.955730839125 -0.008996209247 -645.957679856045 -0.001949016919 -645.957806243577 -0.000126387532 -645.957863785813 -0.000057542236 -645.957866603377 -0.000002817564 -645.957894033800 -0.000027430424 -645.957893960129 0.000000073671 -645.957894188600 -0.000000228471 -645.957894217848 -0.000000029248 -645.957894255448 -0.000000037600 -645.957894258316 -0.000000002868 -645.957894258450 -0.000000000134 -645.957894258465 -0.000000000015 -645.957894258466 0.000000000000 -645.957894258 19 6.428523068404e+02 -3.280570871305e+03 1.103714500676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.15D-15 1.39D-09 XBig12= 9.90D+02 2.16D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.15D-15 1.39D-09 XBig12= 2.07D+02 2.11D+00. 69 vectors produced by pass 2 Test12= 8.15D-15 1.39D-09 XBig12= 1.65D+00 1.56D-01. 69 vectors produced by pass 3 Test12= 8.15D-15 1.39D-09 XBig12= 9.16D-04 2.40D-03. 61 vectors produced by pass 4 Test12= 8.15D-15 1.39D-09 XBig12= 3.26D-07 5.08D-05. 16 vectors produced by pass 5 Test12= 8.15D-15 1.39D-09 XBig12= 3.12D-11 4.91D-07. 2 vectors produced by pass 6 Test12= 8.15D-15 1.39D-09 XBig12= 6.12D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.976 -3.061 185.104 -0.002 0.003 54.272 567.731 -3.295 445.891 0.005 0.016 81.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.100S Wed Jan 3 12:16:21 2018 -18.76094 -14.05925 -14.05124 -9.98961 -9.94110 -9.92784 -9.92594 -9.92547 -9.92296 -9.92261 -9.92131 -9.91760 -9.91650 -9.91619 -9.91606 -0.95688 -0.93307 -0.82346 -0.76839 -0.75429 -0.72407 -0.68557 -0.66416 -0.62584 -0.58664 -0.56065 -0.54244 -0.51796 -0.49948 -0.47629 -0.46780 -0.44659 -0.41993 -0.40770 -0.39934 -0.39810 -0.37979 -0.36968 -0.35814 -0.35726 -0.34062 -0.33364 -0.31343 -0.30419 -0.30258 -0.27275 -0.26677 -0.23441 -0.22379 -0.20026 -0.19190 -0.11329 -0.09028 -0.04993 0.00161 0.01048 0.06144 0.08488 0.09926 0.10428 0.11114 0.12070 0.12246 0.13424 0.13867 0.15245 0.15872 0.17305 0.18804 0.19921 0.21076 0.21920 0.22321 0.23597 0.24876 0.25355 0.25575 0.28233 0.28489 0.28682 0.30288 0.31213 0.32089 0.32442 0.33181 0.33397 0.33453 0.33831 0.35435 0.36285 0.37084 0.38937 0.39090 0.39653 0.39730 0.41312 0.41536 0.41936 0.43192 0.43552 0.44107 0.45820 0.46364 0.47518 0.48472 0.50224 0.51505 0.51585 0.52889 0.55335 0.57810 0.59349 0.60031 0.61676 0.62075 0.62090 0.63612 0.66822 0.68633 0.70844 0.72556 0.75607 0.77120 0.77282 0.80431 0.82733 0.87326 0.87661 0.90914 0.94209 0.95011 0.98443 0.99473 0.99637 1.01473 1.03602 1.07750 1.09682 1.12346 1.14801 1.16032 1.16597 1.20309 1.21418 1.22681 1.25022 1.26198 1.42030 1.42657 1.45225 1.69782 22.23596 22.47968 22.51774 22.58173 22.59338 22.60631 22.63766 22.69289 22.70382 22.71712 22.76513 22.81250 31.37395 31.49673 41.55226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C H H H H H H H H -0.251380 0.061154 -0.556068 -0.192030 0.437851 0.397714 0.522267 -0.266118 -0.178441 -0.447703 -0.438017 -0.432453 -0.415550 -0.205618 -0.216527 0.268907 0.275714 0.240375 0.241501 0.224000 0.229052 0.372738 0.328631 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 O N N C C C C C C C C C C C C -0.251380 0.061154 0.145301 -0.192030 0.437851 0.397714 0.522267 -0.266118 -0.178441 -0.178795 -0.162303 -0.192078 -0.174049 0.018382 0.012525 0.00000 3.77225921e-01 3.63731643e-01 4.71254224e-03 2.33975994e+02 -3.06107169e+00 1.85103583e+02 -2.03138770e-03 3.43093062e-03 5.42720764e+01 -7.8904 -6.7065 -1.3793 -0.0009 -0.0009 -0.0008 89.9065 129.2352 174.0793 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 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|A|A|A|A|A|A 89.9061 129.2335 174.0785 190.1355 230.1931 304.3037 305.8857 344.7453 371.0624 440.2339 446.2680 462.8376 477.5570 527.1056 563.6883 576.1023 580.0548 622.7443 638.5908 684.4957 743.2196 783.7743 787.9234 793.0649 836.3779 861.9576 897.2263 904.1666 921.6498 942.3603 985.1912 994.7322 1008.9764 1035.3947 1069.4564 1102.8605 1171.3930 1186.4586 1207.5739 1231.8840 1242.5025 1268.2946 1322.5219 1361.6683 1399.2728 1421.9423 1460.6275 1462.2967 1491.0709 1515.0484 1558.5178 1610.0701 1614.7284 1627.1504 1633.8609 3128.4960 3129.2075 3147.4408 3149.1438 3164.5434 3166.0549 3298.7430 3641.2803 5.7649 6.6835 3.9949 4.5077 4.1664 8.6669 5.1257 5.0901 3.9174 6.2124 4.3469 3.2116 6.0819 6.2496 6.6883 1.4056 7.3135 2.8115 3.5449 6.8361 1.5235 1.3896 1.6309 5.2506 2.5025 2.9602 5.5952 6.8907 1.4599 1.4741 1.3726 1.3892 3.3801 2.1710 2.9181 2.6441 1.2132 1.2321 2.7241 1.8894 2.1334 2.9183 2.2791 2.7292 3.8376 1.9602 6.7419 3.8803 3.8489 5.0189 4.1839 6.9869 7.6561 1.8027 4.1994 1.0871 1.0863 1.0923 1.0934 1.0979 1.0972 1.0564 1.0935 0.0275 0.0658 0.0713 0.0960 0.1301 0.4729 0.2826 0.3564 0.3178 0.7094 0.5101 0.4053 0.8172 1.0230 1.2521 0.2749 1.4498 0.6424 0.8517 1.8871 0.4958 0.5030 0.5965 1.9457 1.0314 1.2958 2.6538 3.3190 0.7306 0.7713 0.7849 0.8099 2.0274 1.3713 1.9664 1.8948 0.9808 1.0219 2.3405 1.6894 1.9406 2.7658 2.3486 2.9814 4.4270 2.3351 8.4744 4.8886 5.0418 6.7875 5.9876 10.6714 11.7613 2.8121 6.6049 6.2690 6.2674 6.3755 6.3886 6.4781 6.4801 6.7732 8.5426 5.5972 0.8538 4.7251 6.7926 0.8080 9.5473 0.1387 0.6108 0.0018 6.7940 5.0275 0.0910 3.8216 1.8756 1.0088 184.1424 4.7614 35.3493 0.3967 0.0445 33.6285 78.4558 28.7806 0.6218 56.4021 51.8771 35.2313 8.7707 0.9303 0.0268 0.9647 2.6456 14.0543 35.9134 59.8092 8.2966 1.0534 13.6448 100.6710 23.9493 10.9779 27.7201 30.3959 1.3117 5.2238 1.1201 26.6382 25.7486 17.1911 111.0094 440.7091 10.7649 5.6422 4.2900 1.9021 3.1571 1.5747 10.5627 25.1833 30.5163 13.2432 48.0462 96.0332 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.26 0.00 0.00 0.19 0.00 0.00 0.32 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.32 0.00 0.00 -0.08 0.00 0.00 0.31 0.00 0.00 0.16 0.00 0.00 0.59 0.00 0.00 0.37 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 0.24 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.21 0.00 0.00 0.35 0.00 0.00 -0.04 0.00 0.00 0.33 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 0.04 0.00 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