Gaussian 09 GINC-KIMIK2131 CBGUSER 000051463 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.9397999999999 0 1 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21879.inp" -scrdir="/scratch/" chk=000051463.chk nprocshared=8 mem=31GB #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 000051463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R22 R23 1 2 3 4 5 5 6 6 6 7 7 8 9 10 11 11 12 13 14 15 16 16 17 10 12 13 14 8 9 7 8 10 9 11 12 13 14 16 18 15 17 15 19 17 20 21 1.7095 1.7129 1.7131 1.7311 1.362 1.3622 1.4257 1.3915 1.4071 1.3914 1.4071 1.3939 1.3937 1.4014 1.4014 1.0843 1.3978 1.398 1.3968 1.0892 1.3966 1.0871 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 9 5 5 6 5 5 7 1 1 6 7 7 16 2 2 8 3 3 9 4 4 10 12 12 14 11 11 17 13 13 16 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 16 16 16 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 6 14 14 16 18 18 8 15 15 9 17 17 10 15 15 14 19 19 17 20 20 16 21 21 107.1723 105.9904 135.6275 118.3821 105.9907 135.6288 118.3805 110.4235 125.4587 124.1179 110.4232 125.4541 124.1227 117.7458 123.4564 118.7977 118.7917 122.399 118.8093 122.1563 121.3766 116.4671 122.168 121.3642 116.4678 121.4116 117.5759 121.0124 121.2228 119.081 119.6962 121.0251 119.4219 119.5531 121.2122 120.1013 118.6865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 1 1 6 6 7 7 18 18 2 2 8 8 3 3 9 9 4 4 10 10 11 11 20 20 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 8 8 9 9 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 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 1 14 1 14 5 13 5 13 16 18 16 18 2 15 2 15 3 17 3 17 4 15 4 15 17 20 17 20 14 19 14 19 16 21 16 21 12 19 12 19 13 21 13 21 -0.0071 179.9936 0.013 -179.9925 0.0089 -179.9888 179.9987 0.001 -0.0013 179.9981 -179.9932 0.0062 -0.0756 179.9917 179.9133 -0.0194 -0.0137 179.9918 179.9845 -0.0101 179.9975 -0.001 0.0 -179.9985 0.003 179.9977 -179.9962 -0.0016 0.0368 -179.9882 -179.9695 0.0055 -0.0053 -179.8997 179.9233 0.0289 0.0141 -179.9941 -179.9873 0.0044 -179.9947 0.0076 0.0107 -179.987 179.9843 -0.0205 0.0091 -179.9957 -179.9232 0.0745 -0.0249 179.9728 -0.0191 179.9857 179.9891 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 8001 NPrTT= 39146 LenC2= 6766 LenP2D= 21569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01923 0.01997 0.02026 0.02031 0.02040 0.02065 0.02077 0.02098 0.02100 0.02124 0.02125 0.02125 0.02127 0.02146 0.02147 0.02170 0.02171 0.02188 0.15332 0.16000 0.16003 0.16073 0.17036 0.22114 0.23527 0.24216 0.24961 0.25000 0.25000 0.25000 0.25000 0.25001 0.25074 0.26031 0.28550 0.32642 0.34371 0.34676 0.34923 0.35047 0.35154 0.35517 0.38385 0.39851 0.41674 0.41803 0.42116 0.44384 0.45268 0.45558 0.45670 0.45902 0.46392 0.46755 0.49043 0.49678 0.51459 RFO step: Lambda=-4.62752521D-06. 1 2 0.00072352 0.00000054 0.00000039 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41198 3.40301 3.41312 3.42024 2.66190 2.67298 2.76685 2.69890 2.66965 2.69908 2.67444 2.64629 2.64552 2.66644 2.66680 2.06356 2.65969 2.66268 2.67802 2.06519 2.68591 2.06839 2.06747 1.83189 1.85057 2.36104 2.07158 1.84051 2.36122 2.08146 1.94925 2.19344 2.14049 1.95256 2.19178 2.13884 2.09631 2.11334 2.07353 2.06368 2.10896 2.11055 2.11285 2.10804 2.06230 2.10823 2.11615 2.05880 2.10727 2.05297 2.12295 2.09552 2.09905 2.08861 2.12514 2.08846 2.06958 2.09845 2.08296 2.10178 0.00004 -3.14155 0.00001 3.14157 0.00007 -3.14155 -3.14154 0.00002 -0.00007 3.14152 3.14154 -0.00006 0.00001 -3.14146 3.14158 0.00012 -0.00005 3.14157 3.14157 0.00001 -3.14154 0.00002 0.00001 3.14158 0.00005 3.14154 -3.14154 -0.00004 -0.00003 -3.14158 3.14153 -0.00002 -0.00001 -3.14153 3.14145 -0.00006 -0.00002 3.14157 -3.14159 0.00000 3.14159 0.00001 0.00010 -3.14148 -3.14153 0.00004 0.00002 3.14159 -3.14157 0.00001 -0.00004 3.14153 0.00000 -3.14157 -3.14158 0.00003 -0.00010 0.00024 0.00023 -0.00049 -0.00036 -0.00022 -0.00048 -0.00023 -0.00010 -0.00063 0.00004 -0.00017 -0.00013 -0.00009 -0.00012 0.00000 -0.00016 -0.00028 0.00005 -0.00010 0.00001 -0.00008 -0.00008 0.00010 0.00000 0.00025 -0.00026 0.00016 -0.00020 0.00004 -0.00015 0.00007 0.00008 -0.00011 0.00019 -0.00008 -0.00049 0.00024 0.00025 0.00005 0.00002 -0.00007 -0.00008 -0.00017 0.00025 -0.00003 -0.00020 0.00023 0.00021 -0.00017 -0.00004 -0.00028 0.00001 0.00027 -0.00012 -0.00003 0.00015 -0.00013 0.00010 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00091 0.00100 0.00110 0.00057 0.00033 0.00041 -0.00011 -0.00016 -0.00022 -0.00034 -0.00006 -0.00042 -0.00037 -0.00042 -0.00013 -0.00011 -0.00009 -0.00021 -0.00015 -0.00019 -0.00011 -0.00005 -0.00015 -0.00043 -0.00009 0.00032 -0.00024 0.00014 -0.00017 0.00003 0.00023 0.00006 -0.00029 0.00014 0.00021 -0.00035 0.00000 -0.00036 0.00036 0.00016 -0.00029 0.00014 -0.00037 -0.00035 0.00072 -0.00028 -0.00031 0.00059 -0.00002 -0.00008 0.00010 -0.00066 0.00033 0.00033 -0.00010 0.00011 -0.00001 -0.00033 0.00013 0.00020 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00062 0.00032 0.00024 -0.00176 -0.00081 -0.00060 -0.00104 -0.00027 -0.00002 -0.00115 0.00018 -0.00010 -0.00005 0.00013 -0.00012 0.00011 -0.00025 -0.00045 0.00036 -0.00017 0.00026 -0.00017 -0.00013 0.00068 0.00006 0.00091 -0.00097 0.00048 -0.00061 0.00013 -0.00064 0.00024 0.00040 -0.00058 0.00083 -0.00025 -0.00200 0.00118 0.00082 0.00016 0.00032 -0.00048 -0.00011 -0.00050 0.00061 0.00005 -0.00058 0.00053 0.00079 -0.00069 -0.00011 -0.00076 -0.00050 0.00125 -0.00030 -0.00050 0.00080 -0.00027 0.00038 -0.00011 -0.00006 -0.00006 -0.00003 0.00002 -0.00013 -0.00006 -0.00008 -0.00002 0.00012 0.00012 0.00008 0.00008 0.00005 -0.00022 0.00011 -0.00016 0.00010 0.00005 0.00005 0.00000 -0.00009 -0.00004 -0.00002 0.00003 -0.00008 0.00009 -0.00008 0.00009 0.00001 -0.00004 0.00007 0.00003 -0.00001 -0.00018 0.00027 0.00009 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00016 -0.00018 -0.00007 -0.00004 -0.00003 0.00000 -0.00009 -0.00008 0.00008 0.00009 0.00001 -0.00003 -0.00001 -0.00004 0.00029 0.00132 0.00134 -0.00119 -0.00048 -0.00019 -0.00114 -0.00043 -0.00024 -0.00148 0.00012 -0.00051 -0.00043 -0.00029 -0.00025 0.00000 -0.00034 -0.00066 0.00021 -0.00036 0.00015 -0.00022 -0.00028 0.00025 -0.00002 0.00123 -0.00121 0.00061 -0.00078 0.00017 -0.00041 0.00030 0.00011 -0.00043 0.00104 -0.00060 -0.00200 0.00081 0.00118 0.00032 0.00002 -0.00034 -0.00048 -0.00085 0.00133 -0.00023 -0.00089 0.00112 0.00077 -0.00077 0.00000 -0.00142 -0.00017 0.00158 -0.00040 -0.00039 0.00079 -0.00061 0.00051 0.00010 -0.00005 -0.00004 -0.00003 0.00002 -0.00011 -0.00006 -0.00008 -0.00002 0.00011 0.00010 0.00008 0.00007 0.00003 -0.00019 0.00007 -0.00015 0.00009 0.00004 0.00004 0.00000 -0.00008 -0.00003 -0.00002 0.00003 -0.00008 0.00007 -0.00007 0.00008 0.00002 -0.00003 0.00007 0.00002 -0.00002 -0.00014 0.00021 0.00009 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00014 -0.00015 -0.00007 -0.00004 -0.00002 0.00001 -0.00006 -0.00005 0.00006 0.00006 0.00000 -0.00003 -0.00001 -0.00004 3.41227 3.40434 3.41446 3.41905 2.66142 2.67279 2.76571 2.69847 2.66941 2.69760 2.67456 2.64578 2.64509 2.66615 2.66655 2.06356 2.65935 2.66202 2.67823 2.06484 2.68606 2.06817 2.06719 1.83214 1.85055 2.36227 2.07037 1.84112 2.36044 2.08162 1.94884 2.19374 2.14060 1.95213 2.19282 2.13824 2.09432 2.11416 2.07471 2.06400 2.10898 2.11021 2.11236 2.10719 2.06363 2.10800 2.11526 2.05993 2.10804 2.05220 2.12295 2.09410 2.09889 2.09020 2.12475 2.08807 2.07037 2.09784 2.08347 2.10188 -0.00001 -3.14159 -0.00002 3.14159 -0.00004 3.14157 3.14157 0.00000 0.00004 -3.14157 -3.14157 0.00000 0.00004 3.14154 -3.14153 -0.00004 0.00004 -3.14157 -3.14157 0.00001 3.14156 -0.00001 0.00000 -3.14158 -0.00003 -3.14157 3.14158 0.00004 -0.00001 3.14157 -3.14159 0.00000 -0.00003 3.14152 -3.14152 0.00003 0.00000 -3.14159 3.14157 -0.00002 -3.14159 0.00002 -0.00005 3.14156 3.14159 0.00000 0.00000 -3.14159 3.14156 -0.00004 0.00001 -3.14159 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000627 0.000149 0.005064 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.354680e-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 1 2 3 4 5 5 6 6 6 7 7 8 9 10 11 11 12 13 14 15 16 16 17 10 12 13 14 8 9 7 8 10 9 11 12 13 14 16 18 15 17 15 19 17 20 21 1.8055 1.8008 1.8061 1.8099 1.4086 1.4145 1.4642 1.4282 1.4127 1.4283 1.4153 1.4004 1.3999 1.411 1.4112 1.092 1.4074 1.409 1.4171 1.0929 1.4213 1.0945 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 7 7 8 6 6 9 5 5 6 5 5 7 1 1 6 7 7 16 2 2 8 3 3 9 4 4 10 12 12 14 11 11 17 13 13 16 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 16 16 16 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 6 14 14 16 18 18 8 15 15 9 17 17 10 15 15 14 19 19 17 20 20 16 21 21 104.9595 106.0299 135.2775 118.6927 105.4532 135.2881 119.2587 111.684 125.6749 122.6412 111.8734 125.5799 122.5466 120.1099 121.0856 118.8045 118.2401 120.8343 120.9256 121.0572 120.7817 118.1611 120.7925 121.2467 117.9608 120.7376 117.6263 121.6361 120.0645 120.2669 119.6686 121.7618 119.6598 118.5784 120.2321 119.3448 120.4231 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 1 1 6 6 7 7 18 18 2 2 8 8 3 3 9 9 4 4 10 10 11 11 20 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 8 8 9 9 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 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 1 14 1 14 5 13 5 13 16 18 16 18 2 15 2 15 3 17 3 17 4 15 4 15 17 20 17 20 14 19 14 19 16 21 16 21 12 19 12 19 13 21 13 0.0022 -179.9973 0.0005 179.9986 0.004 180.0022 180.0031 0.0013 -0.004 -180.0044 -180.0032 -0.0037 0.0004 180.0077 -180.0006 0.0067 -0.0029 -180.001 -180.0014 0.0004 180.0028 0.0013 0.0008 -180.0007 0.0027 -180.003 180.0032 -0.0025 -0.0017 180.0007 -180.0038 -0.0014 -0.0006 180.0036 -180.0079 -0.0037 -0.001 -180.0016 180.0004 -0.0001 -180.0001 0.0008 0.0056 180.0065 180.0036 0.0024 0.0011 -180.0001 180.0015 0.0006 -0.0026 -180.0035 0.0001 180.0013 180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264691 0.000000 7.293575 5.672258 0.000000 3.246490 5.382043 8.850547 0.000000 4.924128 3.114386 3.114625 5.828166 0.000000 2.672463 4.036661 4.937878 4.029387 2.261401 0.000000 3.263096 4.937750 4.036796 5.351942 2.261447 1.425680 0.000000 3.961916 2.723703 4.455868 4.473715 1.362015 1.391465 2.249824 0.000000 4.592039 4.455785 2.723920 6.252395 1.362173 2.249752 1.391368 2.192291 0.000000 1.709509 4.556301 6.344959 2.736701 3.570899 1.407098 2.623053 2.403643 3.648639 0.000000 3.372667 6.344818 4.556400 6.115848 3.570948 2.623053 1.407086 3.648703 2.403529 3.437305 0.000000 4.552030 1.712910 5.513477 3.999303 2.449644 2.460676 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0.02011 0.69460 -0.41185 -0.19214 -0.00232 -0.36146 -0.58198 0.77186 -0.00130 -0.61693 -0.11585 0.00018 -0.25615 0.57956 0.00189 0.33322 0.00340 -0.00077 0.48396 0.05702 -3.05957 -1.36962 0.96878 0.85711 -0.05060 0.93292 -0.49895 -0.00615 -0.28541 0.00282 -0.13977 -0.00368 -0.86601 -0.10735 0.24168 0.87308 -0.00441 0.93645 0.59190 0.38288 0.16885 -0.66434 -0.82396 1.27941 0.82149 -0.04791 0.14429 -0.59540 0.80753 0.34310 -1.19206 -0.66199 -1.83997 0.18146 1.46999 0.39448 1.51101 -0.80151 2.57892 -0.92107 -2.40443 -0.40044 -0.00001 0.00002 0.00392 -0.00011 0.00006 0.01789 0.01610 -0.04777 0.02901 0.09586 0.02559 0.02661 -0.10991 -0.24741 0.08956 0.05620 -0.07871 0.05309 -0.02638 -0.07461 -0.02430 -0.10534 -0.01569 -0.01728 0.01221 -0.06571 0.06378 -0.02181 -0.05156 -0.02298 -0.05084 0.01795 0.01182 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97465 1.00908 1.09398 0.91169 1.80398 1.78270 1.80214 0.22637 0.22830 0.22735 0.94847 0.67582 0.91607 0.91491 0.50460 0.94377 0.74382 1.22403 0.97465 1.00931 1.09456 0.91455 1.80409 1.78201 1.80247 0.22651 0.22840 0.22735 0.94852 0.66672 0.91987 0.92854 0.49513 0.94759 0.74382 1.22403 0.97457 1.00941 1.09305 0.91493 1.79876 1.78751 1.80242 0.22707 0.22789 0.22740 0.87935 0.73720 0.91879 0.83204 0.60648 0.95041 0.74382 1.22403 0.97461 1.00956 1.09170 0.92229 1.78629 1.79968 1.80255 0.22818 0.22697 0.22749 0.71966 0.89121 0.91934 0.59308 0.84778 0.95834 1.13223 0.85937 0.94932 0.87719 1.00624 1.21144 1.26055 0.14955 0.31281 0.44034 1.17417 0.81376 0.75102 0.36283 0.92871 0.91271 0.84021 -0.19606 -0.20055 0.21820 1.17420 0.81379 0.75382 0.37848 0.90654 0.93832 0.83175 -0.13924 -0.12642 0.22477 1.17425 0.81372 0.76945 0.24467 0.80978 0.92750 0.87241 -0.08947 -0.08921 0.18056 1.17426 0.81371 0.77025 0.25531 0.91103 0.82725 0.86862 -0.22430 0.08954 0.18492 1.17425 0.81385 0.73114 0.73659 0.94676 0.80490 0.87204 0.09147 -0.03113 0.24624 1.17434 0.81402 0.75131 0.55192 0.92506 0.94365 0.75968 0.09507 0.15321 0.23000 1.17424 0.81396 0.73336 0.72477 0.95494 0.81335 0.86644 0.14837 -0.06721 0.25773 1.17425 0.81395 0.73509 0.71461 0.91337 0.85578 0.86482 0.07798 -0.02824 0.25751 1.17430 0.81392 0.73893 0.65350 0.82557 0.91895 0.86744 -0.08768 0.02417 0.24744 1.17431 0.81402 0.74852 0.51787 0.94073 0.90419 0.79569 0.11062 -0.01629 0.21123 1.17436 0.81411 0.75425 0.51817 0.92448 0.93566 0.76801 0.00368 0.09317 0.24370 1.17435 0.81404 0.75348 0.52099 0.95275 0.90498 0.77210 0.14555 -0.04762 0.22428 0.51644 0.21654 0.50883 0.21340 0.51760 0.24215 0.51428 0.22959 0.8540 1.6115 0.0001 1.8238 -116.8828 -123.1378 -125.5563 10.2852 -0.0028 0.0022 4.9761 -1.2788 -3.6973 10.2852 -0.0028 0.0022 110.2138 43.1436 -0.0407 36.5676 12.2030 -0.0013 23.3409 3.6564 -0.0100 -0.0021 -5030.2952 -2551.7478 -134.0555 356.7635 0.0398 255.9918 -0.0145 0.1067 -0.0449 -1278.1740 -933.5626 -476.6112 0.0248 0.0131 61.4738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468720 0.000000 7.535671 5.796164 0.000000 3.268331 5.546862 9.056744 0.000000 5.134654 3.175947 3.173025 5.989163 0.000000 2.795522 4.140632 5.058503 4.111555 2.347467 0.000000 3.400613 5.068382 4.142381 5.462573 2.355022 1.464155 0.000000 4.116773 2.793885 4.555175 4.587372 1.408618 1.428195 2.310488 0.000000 4.762710 4.563270 2.794792 6.389022 1.414480 2.301783 1.428294 2.239110 0.000000 1.805543 4.663178 6.471208 2.806658 3.659777 1.412717 2.660612 2.443949 3.705992 0.000000 3.486582 6.483534 4.679745 6.210408 3.673619 2.663052 1.415253 3.716618 2.453343 3.473676 0.000000 4.667940 1.800798 5.632193 4.090512 2.499190 2.481577 3.658740 1.400357 3.602886 2.862405 5.035648 0.000000 5.868247 5.639842 1.806145 7.759643 2.502982 3.650739 2.480186 3.601262 1.399948 5.026776 2.873674 4.919152 0.000000 2.807449 4.114404 7.261145 1.809915 4.179256 2.430565 3.866916 2.778318 4.640778 1.411020 4.843466 2.446972 6.030161 0.000000 4.135817 2.796063 6.916618 2.768179 3.744102 2.835197 4.262535 2.408793 4.611844 2.469207 5.490426 1.407449 5.996789 1.417148 0.000000 4.871998 7.270216 4.130140 7.606200 4.187647 3.863195 2.425797 4.644787 2.781076 4.840453 1.411210 6.033931 2.454027 6.175991 6.685576 0.000000 5.903096 6.924029 2.808513 8.288904 3.748458 4.254619 2.829289 4.611103 2.407275 5.483194 2.474535 5.997060 1.409031 6.682451 6.907687 1.421324 0.000000 2.840204 7.096312 5.771726 5.897662 4.540886 3.016883 2.186237 4.304272 3.451633 3.382700 1.091989 5.497011 3.965634 4.793218 5.689153 2.183551 3.464608 0.000000 4.983485 2.942367 7.805744 2.872783 4.659192 3.927837 5.353219 3.406734 5.639902 3.450617 6.580718 2.173883 7.007644 2.176196 1.092853 7.777303 7.969752 6.749347 0.000000 5.352748 8.353106 4.977972 8.315384 5.282051 4.804281 3.421754 5.693838 3.875359 5.629739 2.172156 7.070584 3.433928 7.011664 7.639459 1.094545 2.169462 2.514086 8.731985 0.000000 6.935201 7.806009 2.941947 9.381900 4.656426 5.345406 3.923312 5.634832 3.400770 6.575733 3.461532 7.003086 2.166396 7.774517 7.967092 2.189061 1.094061 4.363731 9.018968 2.498986 0.000000 0.4516935 0.2179983 0.1470354 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= 197 198 198 198 198 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 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= 8001 NPrTT= 39146 LenC2= 6723 LenP2D= 21304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.23D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2373.83605592951 -2373.87560016040 -0.039544230894 -2374.01323025913 -0.137630098724 -2373.99087977367 0.022350485452 -2374.06660500118 -0.075725227503 -2374.07534156075 -0.008736559570 -2374.07595070455 -0.000609143803 -2374.07601738042 -0.000066675875 -2374.07602063763 -0.000003257205 -2374.07617502044 -0.000154382810 -2374.07617513730 -0.000000116857 -2374.07617485316 0.000000284134 -2374.07617554678 -0.000000693622 -2374.07617555902 -0.000000012233 -2374.07617555971 -0.000000000688 -2374.07617555978 -0.000000000074 -2374.07617555973 0.000000000048 -2374.07617556 17 2.367774872106e+03 -8.803737679217e+03 2.467798197878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283782. IVT= 153832 IEndB= 153832 NGot= 4160749568 MDV= 3915162647 LenX= 3915162647 LenY= 3915118106 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35990519e-01 6.34032412e-01 5.64232091e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.004738738 0.048264934 0.000007493 0.000905449 -0.042255428 0.000016917 0.019611620 -0.039546071 0.000003926 -0.031997019 0.019120556 -0.000010993 0.010443465 -0.050166401 -0.000003778 -0.025013579 0.013218275 -0.000027396 0.011372323 0.033378046 -0.000001327 -0.017525122 -0.013501732 -0.000021184 0.023061709 -0.002593618 0.000025079 0.006461185 -0.029691635 0.000002804 -0.000697035 0.010360717 0.000003724 -0.001434121 0.032803747 -0.000014403 -0.013754402 0.029690545 -0.000020731 0.021213951 -0.003025222 0.000080807 -0.004260811 -0.014849383 -0.000042950 -0.007804102 0.010212958 -0.000013481 0.014553314 -0.004549354 0.000019232 -0.004988410 0.003290462 0.000000106 -0.002983700 -0.000813702 -0.000001305 0.002966286 0.003745423 -0.000003064 0.004607737 -0.003093118 0.000000524 0.050166401 0.016689628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2374.09894249737 -2374.09900864337 -0.000066146003 -2374.09899704719 0.000011596174 -2374.09901672546 -0.000019678263 -2374.09901748697 -0.000000761508 -2374.09901755150 -0.000000064540 -2374.09901756183 -0.000000010324 -2374.09901756277 -0.000000000943 -2374.09901756298 -0.000000000208 -2374.09901756296 0.000000000015 -2374.09901756294 0.000000000025 -2374.09901756 11 2.366403906193e+03 -8.729280817537e+03 2.431394310404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283782. IVT= 153832 IEndB= 153832 NGot= 4160749568 MDV= 3915162647 LenX= 3915162647 LenY= 3915118106 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.07540 0.07141 -0.00819 -0.04565 -0.01980 -0.04907 0.02535 0.01278 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97504 1.00934 1.09578 0.91797 1.80382 1.78091 1.80246 0.22672 0.22898 0.22759 0.94243 0.64588 0.91692 0.93561 0.54126 0.96124 0.74385 1.22400 0.97498 1.00962 1.09572 0.92152 1.80391 1.78055 1.80267 0.22682 0.22899 0.22759 0.94261 0.64163 0.91938 0.94676 0.52936 0.96361 0.74384 1.22400 0.97490 1.00974 1.09387 0.92199 1.79837 1.78624 1.80261 0.22746 0.22847 0.22766 0.86998 0.71460 0.91788 0.85495 0.63892 0.96771 0.74384 1.22400 0.97491 1.00979 1.09401 0.92448 1.78556 1.79899 1.80267 0.22861 0.22731 0.22768 0.70538 0.87876 0.91848 0.62323 0.86057 0.96998 1.13240 0.85922 0.95852 0.90553 0.98104 1.16937 1.26545 0.18318 0.31489 0.44900 1.17425 0.81382 0.74910 0.40954 0.91658 0.89361 0.82994 -0.18937 -0.23018 0.22641 1.17429 0.81384 0.75188 0.42572 0.88679 0.92271 0.82150 -0.13361 -0.13423 0.23123 1.17434 0.81379 0.76614 0.30496 0.80130 0.90412 0.86125 -0.10285 -0.07583 0.19062 1.17436 0.81376 0.76690 0.32255 0.89917 0.80506 0.85667 -0.24241 0.08637 0.19600 1.17438 0.81387 0.72666 0.78554 0.93359 0.76784 0.86049 0.05585 -0.02591 0.24314 1.17437 0.81404 0.75151 0.56379 0.92022 0.93747 0.75796 0.09625 0.14589 0.22825 1.17437 0.81396 0.73018 0.76563 0.94210 0.77743 0.85467 0.09122 -0.06360 0.25452 1.17439 0.81395 0.73225 0.75591 0.89382 0.82357 0.85154 0.03474 -0.02662 0.25448 1.17442 0.81394 0.73753 0.68546 0.80023 0.89788 0.85373 -0.08678 0.00116 0.24873 1.17435 0.81405 0.75028 0.53259 0.94019 0.89285 0.79033 0.12174 0.00587 0.21491 1.17440 0.81414 0.75464 0.52934 0.91712 0.92696 0.76283 -0.00062 0.09896 0.24553 1.17439 0.81408 0.75419 0.54172 0.95030 0.89212 0.76660 0.14662 -0.03417 0.22808 0.51141 0.21993 0.50514 0.21124 0.51369 0.24865 0.51011 0.23202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.020204 0.016446 -0.003190 0.001745 -0.218586 0.406305 0.239889 0.362171 0.321570 -0.335431 -0.389756 -0.340485 -0.308025 -0.126308 -0.237148 -0.223289 -0.233936 0.268667 0.283619 0.237662 0.257876 0.00000 3.85288007e-01 7.74774765e-01 9.67049386e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9793 1.9693 0.0002 2.1993 -117.1544 -124.5020 -126.6323 11.8633 -0.0003 0.0001 5.6085 -1.7391 -3.8694 11.8633 -0.0003 0.0001 115.4299 47.8894 0.0101 38.7665 15.1473 0.0078 24.3637 4.2378 0.0058 0.0009 -5217.7541 -2708.2191 -136.0006 409.0360 -0.0373 286.4516 0.0206 -0.0337 0.0218 -1339.6315 -972.8355 -506.1541 0.0082 -0.0114 72.2423 0 -2374.0990176 3.463E-9 2.836E-4 4.1697486,-1.2929533,-2.8767953,8.820105,-0.0002326,0.0000883 C01 [X(C12H4Cl4O1)] 0.385288 0.7747748 0.0000967 @ 0.000216336 -0.000096357 -0.000001549 -0.000028108 -0.000234931 -0.000001108 0.000147543 -0.000177528 -0.000001440 0.000378509 -0.000326611 -0.000001954 -0.000273211 0.000519744 0.000001125 0.000736912 0.000548783 -0.000000123 -0.000096294 -0.000982027 -0.000006781 0.000023988 -0.000209536 -0.000004100 -0.000152697 0.000097366 0.000003313 -0.000395516 -0.000480165 0.000009763 0.000034556 -0.000028684 -0.000002656 0.000108028 0.000734746 0.000005627 -0.000341938 0.000752276 0.000001963 -0.000099810 0.000504551 0.000001655 -0.000398160 -0.000295609 -0.000003022 0.000032034 0.000133393 -0.000000529 0.000117886 -0.000442548 0.000000873 0.000038345 0.000023076 0.000000336 0.000149072 -0.000061948 -0.000001921 -0.000114736 -0.000018109 0.000000858 -0.000082740 0.000040116 -0.000000330 301.9397999999999 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000051463 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H4Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22461.inp" -scrdir="/scratch/" chk=000051463-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 000051463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001035 0.000288 0.007834 0.001719 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.545022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.3835805596 210 472 210 76 76 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 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468720 0.000000 7.535672 5.796165 0.000000 3.268331 5.546861 9.056744 0.000000 5.134655 3.175947 3.173025 5.989163 0.000000 2.795523 4.140632 5.058502 4.111555 2.347466 0.000000 3.400613 5.068382 4.142382 5.462573 2.355022 1.464154 0.000000 4.116773 2.793885 4.555175 4.587371 1.408619 1.428195 2.310488 0.000000 4.762710 4.563270 2.794792 6.389023 1.414480 2.301782 1.428294 2.239110 0.000000 1.805544 4.663177 6.471208 2.806658 3.659776 1.412717 2.660612 2.443949 3.705991 0.000000 3.486582 6.483533 4.679745 6.210408 3.673619 2.663051 1.415252 3.716617 2.453343 3.473676 0.000000 4.667941 1.800797 5.632193 4.090513 2.499189 2.481577 3.658740 1.400356 3.602886 2.862405 5.035648 0.000000 5.868247 5.639841 1.806145 7.759642 2.502982 3.650739 2.480186 3.601262 1.399948 5.026776 2.873674 4.919151 0.000000 2.807450 4.114404 7.261145 1.809915 4.179255 2.430565 3.866916 2.778317 4.640778 1.411020 4.843465 2.446972 6.030160 0.000000 4.135817 2.796063 6.916618 2.768179 3.744103 2.835198 4.262535 2.408793 4.611845 2.469207 5.490426 1.407450 5.996789 1.417148 0.000000 4.871998 7.270216 4.130140 7.606201 4.187647 3.863195 2.425797 4.644788 2.781076 4.840454 1.411211 6.033931 2.454027 6.175991 6.685576 0.000000 5.903096 6.924029 2.808513 8.288904 3.748458 4.254619 2.829289 4.611103 2.407275 5.483193 2.474534 5.997060 1.409032 6.682451 6.907688 1.421323 0.000000 2.840204 7.096312 5.771726 5.897662 4.540886 3.016882 2.186237 4.304271 3.451632 3.382700 1.091989 5.497010 3.965634 4.793218 5.689152 2.183552 3.464608 0.000000 4.983485 2.942366 7.805744 2.872782 4.659192 3.927837 5.353219 3.406734 5.639902 3.450617 6.580717 2.173883 7.007643 2.176196 1.092852 7.777303 7.969752 6.749346 0.000000 5.352749 8.353106 4.977971 8.315384 5.282051 4.804281 3.421754 5.693838 3.875359 5.629739 2.172157 7.070584 3.433928 7.011664 7.639460 1.094544 2.169461 2.514086 8.731985 0.000000 6.935201 7.806009 2.941947 9.381900 4.656425 5.345405 3.923312 5.634832 3.400770 6.575733 3.461532 7.003085 2.166396 7.774517 7.967092 2.189061 1.094060 4.363731 9.018967 2.498986 0.000000 C12H4Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:16,11,17,15,7,13,14,12,6,10,9,8,3,4,2,1,5/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/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s7;s2s8;s3s9;s4s10;s12s14;s11;s13s16;s11;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4516935 0.2179982 0.1470354 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= 8001 NPrTT= 39146 LenC2= 6723 LenP2D= 21304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.23D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 198 198 198 198 198 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2373.89432045994 -2373.91785606812 -0.023535608177 -2374.03056959316 -0.112713525044 -2374.01717207484 0.013397518321 -2374.08513748452 -0.067965409676 -2374.09821868967 -0.013081205151 -2374.09887225358 -0.000653563916 -2374.09895188810 -0.000079634517 -2374.09895738483 -0.000005496730 -2374.09895846559 -0.000001080758 -2374.09906918073 -0.000110715147 -2374.09906946788 -0.000000287142 -2374.09906928022 0.000000187652 -2374.09906950914 -0.000000228917 -2374.09906951324 -0.000000004102 -2374.09906951367 -0.000000000423 -2374.09906951373 -0.000000000062 -2374.09906951373 0.000000000001 -2374.09906951 18 2.366403838335e+03 -8.729280632803e+03 2.431394144395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284118. IVT= 154168 IEndB= 154168 NGot= 4160749568 MDV= 3915162311 LenX= 3915162311 LenY= 3915117770 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= 22155 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250136637. 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= 22155 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= 1.54D-14 1.52D-09 XBig12= 6.02D+02 1.47D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.54D-14 1.52D-09 XBig12= 1.06D+02 1.88D+00. 63 vectors produced by pass 2 Test12= 1.54D-14 1.52D-09 XBig12= 1.31D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 1.54D-14 1.52D-09 XBig12= 2.47D-03 5.54D-03. 62 vectors produced by pass 4 Test12= 1.54D-14 1.52D-09 XBig12= 1.44D-06 1.27D-04. 24 vectors produced by pass 5 Test12= 1.54D-14 1.52D-09 XBig12= 2.33D-10 1.57D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.52D-09 XBig12= 4.43D-14 2.46D-08. 1 vectors produced by pass 7 Test12= 1.54D-14 1.52D-09 XBig12= 3.33D-16 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 341 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.549 4.485 213.957 -0.002 0.001 60.385 476.606 -13.055 459.204 -0.002 0.002 88.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT954.400S 2017-05-15T22:53:50.000+02:00 -100.73491 -100.72965 -100.72761 -100.72221 -18.85893 -10.00798 -10.00561 -10.00201 -10.00177 -10.00085 -9.99187 -9.96865 -9.95791 -9.95700 -9.94300 -9.93910 -9.93696 -9.21377 -9.20839 -9.20647 -9.20099 -7.03992 -7.03477 -7.03277 -7.02724 -7.02571 -7.02511 -7.02021 -7.01960 -7.01830 -7.01778 -7.01288 -7.01230 -1.05156 -0.86264 -0.83554 -0.82332 -0.80473 -0.79198 -0.77377 -0.73508 -0.71128 -0.68896 -0.68241 -0.62172 -0.59532 -0.57337 -0.54843 -0.51532 -0.49438 -0.48465 -0.44726 -0.44399 -0.44088 -0.43499 -0.42689 -0.41653 -0.39196 -0.38878 -0.38813 -0.36666 -0.36131 -0.35745 -0.33888 -0.33599 -0.32279 -0.31124 -0.30413 -0.29105 -0.28988 -0.28421 -0.28306 -0.27000 -0.24866 -0.23413 -0.22491 -0.10050 -0.07118 -0.06912 -0.05762 -0.04202 -0.03887 -0.03355 -0.00097 0.05677 0.05711 0.09312 0.09494 0.11896 0.12331 0.12984 0.13928 0.16478 0.16527 0.17725 0.19160 0.20558 0.21246 0.22939 0.23741 0.24248 0.25715 0.26717 0.28107 0.29476 0.29938 0.29977 0.30576 0.31733 0.32142 0.32624 0.34634 0.34771 0.34918 0.35506 0.36323 0.36522 0.37251 0.38094 0.38828 0.39318 0.40350 0.41340 0.42562 0.44782 0.44901 0.46083 0.48284 0.48886 0.50371 0.51013 0.51497 0.55037 0.55075 0.57084 0.59412 0.59490 0.61432 0.63244 0.63806 0.64295 0.66029 0.66284 0.67112 0.68043 0.68294 0.70371 0.70484 0.73856 0.76002 0.76535 0.76922 0.81684 0.82625 0.84258 0.85575 0.89424 0.89871 0.91940 0.93899 0.95919 0.98078 1.00140 1.00526 1.06278 1.08124 1.10518 1.11878 1.14607 1.15416 1.18579 1.20621 1.21840 1.27367 1.33349 1.41844 1.75154 5.83499 5.84878 5.85434 5.86084 5.87055 5.87432 5.88335 5.88888 5.89314 5.89529 5.90074 5.96311 8.73635 8.82201 8.84856 8.90276 22.19448 22.40402 22.49174 22.51379 22.52332 22.57517 22.60205 22.63848 22.65589 22.68766 22.74508 22.77428 41.50953 217.63204 217.72728 217.75945 217.81931 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 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.020068 0.016316 -0.003156 0.001789 -0.218567 0.406042 0.239848 0.362117 0.321563 -0.335136 -0.389801 -0.340113 -0.308017 -0.126328 -0.237295 -0.223289 -0.233937 0.268699 0.283646 0.237665 0.257888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl O C C C C C C C C C C C C 0.020068 0.016316 -0.003156 0.001789 -0.218567 0.406042 0.239848 0.362117 0.321563 -0.335136 -0.121103 -0.340113 -0.308017 -0.126328 0.046351 0.014376 0.023950 0.00000 -2.04768683e-01 -8.40827750e-01 9.67711346e-05 2.58549404e+02 4.48481594e+00 2.13957161e+02 -1.62606479e-03 1.20516091e-03 6.03851644e+01 -2.5067 -0.0039 -0.0035 -0.0025 2.5865 6.1040 49.8509 65.2635 91.0408 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 49.8504 65.2576 91.0398 100.2869 158.0326 164.2741 175.1702 190.9348 197.6377 284.1118 293.5463 300.6928 326.7678 358.8191 376.8231 396.2430 502.9723 503.5381 513.4299 535.6879 574.5970 604.2735 605.4380 631.6061 691.5892 720.1522 747.4219 747.6486 791.0782 821.9170 848.0405 874.2925 901.7091 905.3966 974.0915 1039.4739 1051.8277 1126.1582 1158.0041 1176.4615 1210.1773 1221.3074 1251.4203 1333.5674 1378.5774 1400.4280 1408.6622 1440.9277 1464.6894 1558.9554 1586.3338 1596.4828 1632.8195 3152.1217 3172.8588 3182.7658 3190.2713 20.4449 10.9701 11.7920 20.4087 9.0779 17.7882 23.1548 5.2917 24.1889 7.4283 15.0896 5.8241 17.9008 9.1647 10.8013 14.8423 7.7990 4.9968 9.5894 4.2533 4.4544 9.9708 8.3194 7.6461 9.1833 5.1329 12.5001 3.1203 1.7958 6.9966 1.4147 9.7425 1.3801 10.2329 1.3301 9.9216 2.2156 3.3233 1.7560 1.8364 2.5952 1.8949 3.7538 5.4986 3.6423 4.4335 7.6132 4.5819 3.2739 8.6907 7.8267 10.2653 10.1043 1.0877 1.0942 1.0927 1.0971 0.0299 0.0275 0.0576 0.1209 0.1336 0.2828 0.4186 0.1137 0.5567 0.3533 0.7661 0.3103 1.1262 0.6952 0.9037 1.3730 1.1625 0.7465 1.4894 0.7191 0.8665 2.1451 1.7967 1.7971 2.5879 1.5684 4.1143 1.0277 0.6621 2.7848 0.5994 4.3877 0.6611 4.9423 0.7436 6.3162 1.4442 2.4833 1.3873 1.4976 2.2394 1.6652 3.4636 5.7614 4.0784 5.1230 8.9008 5.6051 4.1381 12.4443 11.6042 15.4153 15.8720 6.3675 6.4899 6.5218 6.5787 0.0650 0.8944 0.5366 0.4848 1.3659 0.4188 0.2166 0.0320 0.2070 0.6779 0.4283 0.0255 0.9270 0.6417 0.5961 1.8429 8.7756 4.9917 14.1242 1.8951 2.3148 0.0183 15.2669 0.5705 31.5018 20.8596 45.0588 17.7464 44.2833 24.6027 20.8331 45.6495 0.3599 2.1042 0.9816 141.7770 28.4420 72.6310 0.3379 3.1648 73.8085 1.3865 26.5688 58.3271 33.3211 11.2003 48.0665 48.2774 34.6513 3.1821 42.8749 1.2891 8.9514 6.2797 2.2423 3.9287 4.6345 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 -0.28 0.00 0.00 0.44 0.00 0.00 0.44 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