Gaussian 09 GINC-KIMIK2073 CBGUSER 000104087 EM64L-G09RevD.01 29-Jul-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 239.54899999999986 0 1 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13860.inp" -scrdir="/scratch/" chk=000104087.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 15 16 16 16 14 15 7 8 7 8 10 11 12 13 15 13 14 12 14 17 18 16 19 20 21 1.738 1.2472 1.2529 1.2528 1.2528 1.2529 1.424 1.4241 1.3948 1.395 1.4544 1.3949 1.3948 1.3948 1.3949 1.0856 1.0874 1.5248 1.0931 1.0931 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 12 12 13 7 7 13 8 8 12 9 9 11 9 9 10 1 1 10 2 2 9 15 15 15 19 19 20 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 16 16 16 5 10 10 6 11 11 13 15 15 13 14 14 12 14 14 11 17 17 10 18 18 10 11 11 9 16 16 19 20 21 20 21 21 122.3507 118.8246 118.8247 122.3594 118.8221 118.8185 120.0037 120.0244 119.9718 118.0782 121.9164 120.0054 118.1124 121.8808 120.0068 119.9976 119.9284 120.0739 119.9909 118.9326 121.0765 119.9861 120.0184 119.9955 121.4542 118.2756 120.2702 110.2877 110.2834 109.0291 111.3417 107.9021 107.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 4 4 6 6 13 13 15 15 12 12 15 15 12 12 13 13 7 7 14 14 7 7 13 13 8 8 14 14 8 8 12 12 2 2 2 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 14 13 14 12 14 12 14 11 17 11 17 10 18 10 18 2 16 2 16 9 18 9 18 1 11 1 11 9 17 9 17 1 10 1 10 19 20 21 19 20 21 -0.0021 179.9141 179.9781 -0.1056 -0.0002 179.998 179.9753 -0.0265 0.0095 179.9783 -179.8748 0.094 0.0 -179.9976 179.8844 -0.1132 179.9744 0.0057 0.0901 -179.8786 179.9131 -0.0893 -0.0047 179.9928 0.0417 -179.9147 179.9564 0.0 179.984 0.0153 -0.0142 -179.983 0.055 -179.9887 -179.9469 0.0095 -118.3035 118.3108 0.0013 61.6662 -61.7195 179.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 106 126 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= 6105 NPrTT= 31725 LenC2= 5444 LenP2D= 18333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.81D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00800 0.01308 0.01369 0.01373 0.01398 0.01897 0.01920 0.01935 0.02146 0.02155 0.02156 0.02157 0.02157 0.02157 0.06631 0.07216 0.09571 0.14045 0.15786 0.16000 0.16007 0.16081 0.17427 0.23325 0.23574 0.23843 0.25000 0.25000 0.25000 0.25000 0.25014 0.25343 0.26073 0.29410 0.31277 0.34293 0.34403 0.34456 0.34998 0.35165 0.35854 0.38371 0.41227 0.41982 0.43745 0.45012 0.45498 0.46460 0.50692 0.66528 0.78549 0.80464 0.82167 0.82721 0.82845 0.84585 RFO step: Lambda=-1.57197462D-06. 1 2 3 0.00098076 0.00000147 0.00000000 0.00000146 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.38159 2.38325 2.43773 2.44404 2.42043 2.41871 2.86226 2.85593 2.65819 2.66623 2.86244 2.65724 2.70603 2.66634 2.70018 2.06473 2.06774 2.87002 2.09076 2.09076 2.07792 2.16206 2.02935 2.09176 2.15809 2.02924 2.09585 2.06883 2.14395 2.07041 1.99488 2.16902 2.11929 1.99104 2.17230 2.11984 2.11086 2.13129 2.04103 2.11225 2.08672 2.08421 2.12578 2.12211 2.03529 2.08291 2.12897 2.07130 1.93997 1.93997 1.90615 1.87147 1.90273 1.90273 -0.00373 3.13801 3.13495 -0.00650 0.00000 3.14157 -3.14138 0.00020 -0.00016 3.14148 3.14149 -0.00004 -0.00005 -3.14159 3.14148 -0.00006 -3.14147 -0.00026 0.00019 3.14140 -3.14120 0.00033 0.00025 -3.14140 -0.00113 3.14122 3.14061 -0.00022 -3.14142 0.00012 0.00019 -3.14145 0.00078 -3.14158 -3.14083 0.00000 -2.10024 2.09983 -0.00020 1.04175 -1.04137 -3.14140 0.00004 0.00017 -0.00003 -0.00010 0.00021 0.00018 -0.00004 0.00005 -0.00003 -0.00006 -0.00023 -0.00024 0.00011 -0.00021 0.00031 0.00006 0.00009 0.00006 -0.00005 -0.00005 0.00012 -0.00003 -0.00004 0.00007 -0.00024 -0.00001 0.00025 0.00006 -0.00012 0.00006 -0.00010 0.00012 -0.00002 -0.00022 0.00036 -0.00013 0.00007 -0.00013 0.00006 0.00002 -0.00003 0.00001 -0.00019 0.00018 0.00001 0.00006 -0.00011 0.00005 -0.00002 -0.00003 -0.00012 0.00008 0.00005 0.00005 -0.00015 -0.00015 0.00008 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00016 0.00003 0.00021 0.00013 0.00030 0.00029 -0.00082 -0.00063 -0.00010 -0.00012 -0.00023 -0.00020 -0.00017 -0.00023 -0.00001 0.00005 0.00003 -0.00016 -0.00007 -0.00007 0.00005 -0.00054 0.00029 0.00025 -0.00069 0.00019 0.00051 0.00000 -0.00013 0.00012 0.00006 -0.00011 0.00006 -0.00026 0.00033 -0.00007 0.00005 -0.00002 -0.00003 -0.00005 0.00013 -0.00009 -0.00025 0.00025 0.00000 -0.00003 -0.00010 0.00013 -0.00006 -0.00007 -0.00012 -0.00011 0.00019 0.00018 -0.00007 -0.00008 0.00093 0.00093 -0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00010 -0.00007 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00010 0.00003 0.00010 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00001 -0.00008 -0.00001 -0.00006 0.00016 0.00005 -0.00021 0.00002 -0.00009 -0.00023 0.00022 -0.00021 -0.00025 0.00001 0.00001 0.00014 0.00014 0.00010 -0.00001 -0.00054 -0.00005 0.00050 -0.00005 0.00057 0.00004 0.00016 0.00055 -0.00008 -0.00008 0.00025 0.00045 -0.00029 -0.00015 0.00009 0.00011 -0.00020 0.00015 -0.00034 0.00018 -0.00009 0.00051 -0.00042 0.00024 0.00026 -0.00051 0.00018 -0.00083 0.00064 0.00014 -0.00040 0.00026 -0.00023 -0.00022 0.00045 0.00030 -0.00049 0.00019 0.00008 0.00005 -0.00087 0.00109 -0.00017 -0.00016 -0.00324 -0.00322 -0.00082 -0.00080 0.00224 0.00225 -0.00170 -0.00169 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00005 -0.00002 -0.00052 0.00041 -0.00050 0.00043 0.00016 0.00013 0.00014 0.00011 -0.00052 -0.00022 -0.00050 -0.00020 -0.00003 -0.00003 -0.00004 -0.00004 0.00045 0.00014 0.00045 0.00015 0.00121 -0.00025 0.00049 0.00025 -0.00120 -0.00047 -0.00007 0.00025 0.00000 -0.00011 0.00031 0.00030 -0.00068 -0.00049 -0.00001 -0.00013 -0.00077 -0.00025 0.00033 -0.00027 0.00056 0.00010 0.00019 0.00039 -0.00014 -0.00015 0.00029 -0.00010 0.00000 0.00010 -0.00060 0.00029 0.00030 0.00016 -0.00047 0.00031 -0.00003 0.00039 -0.00036 -0.00001 0.00059 -0.00058 0.00024 -0.00085 0.00061 0.00009 -0.00027 0.00017 -0.00048 0.00002 0.00045 0.00027 -0.00059 0.00032 0.00002 -0.00002 -0.00099 0.00098 0.00002 0.00003 -0.00331 -0.00330 0.00012 0.00013 0.00219 0.00220 -0.00171 -0.00170 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00056 0.00051 -0.00057 0.00050 0.00014 0.00011 0.00013 0.00010 -0.00042 -0.00019 -0.00041 -0.00018 -0.00004 -0.00005 -0.00005 -0.00006 0.00036 0.00013 0.00037 0.00014 0.00115 -0.00008 0.00054 0.00005 -0.00118 -0.00056 3.38152 2.38350 2.43773 2.44393 2.42074 2.41901 2.86158 2.85544 2.65818 2.66610 2.86167 2.65699 2.70635 2.66607 2.70074 2.06483 2.06793 2.87041 2.09062 2.09062 2.07821 2.16197 2.02935 2.09187 2.15749 2.02953 2.09616 2.06899 2.14348 2.07071 1.99484 2.16941 2.11893 1.99103 2.17289 2.11927 2.11110 2.13044 2.04164 2.11235 2.08645 2.08439 2.12531 2.12214 2.03574 2.08319 2.12837 2.07162 1.93999 1.93995 1.90516 1.87245 1.90275 1.90275 -0.00704 3.13471 3.13507 -0.00637 0.00218 -3.13942 3.14010 -0.00150 -0.00017 3.14148 3.14148 -0.00005 -0.00008 -3.14159 3.14145 -0.00006 3.14116 0.00025 -0.00038 -3.14129 -3.14107 0.00044 0.00038 -3.14130 -0.00155 3.14103 3.14021 -0.00039 -3.14146 0.00008 0.00014 -3.14151 0.00114 -3.14145 -3.14046 0.00014 -2.09909 2.09974 0.00034 1.04180 -1.04255 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000102 0.005812 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.613930e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 15 16 16 16 14 15 7 8 7 8 10 11 12 13 15 13 14 12 14 17 18 16 19 20 21 1.7895 1.2612 1.29 1.2933 1.2808 1.2799 1.5146 1.5113 1.4067 1.4109 1.5147 1.4062 1.432 1.411 1.4289 1.0926 1.0942 1.5187 1.1064 1.1064 1.0996 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 3 3 5 4 4 6 12 12 13 7 7 13 8 8 12 9 9 11 9 9 10 1 1 10 2 2 9 15 15 15 19 19 20 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 16 16 16 5 10 10 6 11 11 13 15 15 13 14 14 12 14 14 11 17 17 10 18 18 10 11 11 9 16 16 19 20 21 20 21 21 123.8771 116.2734 119.8492 123.6497 116.2668 120.0835 118.5353 122.8391 118.6256 114.298 124.2755 121.4265 114.0782 124.4637 121.4581 120.9435 122.1139 116.9426 121.0233 119.5601 119.4166 121.7985 121.5882 116.6133 119.3421 121.9809 118.677 111.1521 111.1522 109.2144 107.2274 109.0186 109.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 3 5 5 4 4 6 6 13 13 15 15 12 12 15 15 12 12 13 13 7 7 14 14 7 7 13 13 8 8 14 14 8 8 12 12 2 2 2 9 9 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 16 13 14 13 14 12 14 12 14 11 17 11 17 10 18 10 18 2 16 2 16 9 18 9 18 1 11 1 11 9 17 9 17 1 10 1 10 19 20 21 19 20 -0.2137 179.7946 179.6194 -0.3722 -0.0002 -180.0012 180.0124 0.0114 -0.0094 179.9937 179.9944 -0.0025 -0.003 -179.9998 179.9933 -0.0034 180.0071 -0.0151 0.0109 -180.0113 -179.9777 0.019 0.0143 -179.989 -0.0649 179.9787 179.944 -0.0124 -179.9899 0.0072 0.0111 -179.9919 0.0445 -179.9991 -179.9566 -0.0001 -120.3349 120.3111 -0.0116 59.688 -59.666 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.54899999999986 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.717354 0.000000 4.282861 4.847606 0.000000 4.282818 6.202859 7.027849 0.000000 2.532466 6.281758 2.195210 6.299153 0.000000 2.532005 7.072885 6.298676 2.195282 4.959870 0.000000 3.030852 5.064663 1.252870 6.017076 1.252793 5.100069 0.000000 3.030898 6.012525 6.017002 1.252790 5.100552 1.252851 4.928275 0.000000 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-0.13714 -0.66345 0.01906 -1.05734 0.39250 -0.07415 -0.36997 0.00345 -0.68272 0.00519 0.03317 0.15859 0.00262 0.37170 0.64417 0.00222 0.42208 0.34308 -0.00452 1.11789 0.01122 -0.00219 -0.48936 -0.01687 0.73299 -0.02056 -0.13538 0.91221 0.71254 0.14399 -0.00206 -1.29562 0.07932 0.12617 -0.00338 0.15374 0.37106 -0.00038 -0.22742 0.25372 -0.19486 0.17065 -0.07996 0.06395 -0.00115 0.06102 -0.00052 -0.00211 -0.03767 -0.00030 -0.40675 0.00021 0.05441 -0.00167 0.20630 -0.07088 -0.31836 0.23775 -0.69067 -1.13215 0.97891 -0.58121 0.12801 -0.43316 -0.43571 -0.91644 0.08941 -0.01269 -1.23439 -0.36251 -2.10414 0.50627 -0.83026 -0.62337 -1.03070 0.05679 0.72877 0.03373 -0.13847 -0.08636 -0.17797 0.08892 -0.00006 -0.00622 -0.00739 -0.02032 -0.04874 0.04455 -0.01348 -0.06246 -0.11667 0.05905 -0.06517 -0.06694 -0.00970 -0.00604 -0.00493 0.00611 -0.00794 -0.00978 0.00892 -0.00441 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74388 1.22393 0.97583 1.00760 1.11102 0.91051 1.78033 1.80747 1.79963 0.22882 0.22596 0.22744 0.64291 0.99477 0.88457 0.47079 0.87001 0.89829 1.13253 0.85914 0.97802 0.86503 1.30728 1.13013 0.93216 0.40092 0.24762 0.33960 1.13269 0.85885 0.98784 0.92124 1.28776 0.98806 1.04137 0.37795 0.22326 0.35574 1.13268 0.85887 0.98648 0.92048 1.18766 1.08655 1.04633 0.32548 0.27983 0.35989 1.13271 0.85880 0.98989 0.92485 0.89912 1.39147 1.02302 0.16733 0.41689 0.35645 1.13271 0.85880 0.99012 0.92556 0.90423 1.38629 1.02226 0.16264 0.42023 0.35564 1.15950 0.83052 0.89526 0.58483 0.98341 1.00220 0.99333 0.09185 0.14331 0.30466 1.15950 0.83052 0.89471 0.58830 0.97411 1.01160 0.99309 0.06792 0.16768 0.30513 1.17428 0.81380 0.75868 0.41672 0.93312 0.92992 0.79114 -0.11275 -0.44491 0.23294 1.17421 0.81385 0.76365 0.27513 0.91854 0.85357 0.86765 -0.25907 -0.20427 0.20758 1.17421 0.81384 0.76310 0.26727 0.94109 0.82925 0.87073 -0.31074 -0.13405 0.20136 1.17435 0.81379 0.75731 0.62617 0.93447 0.98006 0.71173 0.16742 0.19281 0.19115 1.17437 0.81384 0.76062 0.60760 0.92262 1.00128 0.69383 0.24115 0.21489 0.15902 1.17434 0.81378 0.73993 0.77737 0.84188 0.95740 0.80271 -0.01809 0.31686 0.24006 1.17457 0.81381 0.79434 0.31676 0.92623 0.88896 0.67334 0.06320 0.07600 0.16740 1.17415 0.81425 0.72697 0.71955 0.92256 0.90464 0.93008 0.22964 0.17703 0.19006 0.50782 0.16810 0.49920 0.15077 0.50892 0.24620 0.50895 0.24617 0.50656 0.21349 -3.2002 2.0195 -0.0007 3.7841 -104.6269 -124.0802 -92.9414 -8.3062 0.0038 0.0032 2.5892 -16.8641 14.2748 -8.3062 0.0038 0.0032 -55.5496 -21.6017 0.0219 -39.4905 42.3487 0.0303 -11.2733 -3.1946 -0.0271 0.0085 -2840.3389 -2455.8488 -93.2862 -115.7171 0.0755 7.2720 0.0810 0.0211 -0.0003 -935.3794 -471.4470 -334.6869 -0.0312 -0.0192 -1.7530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.54899999999986 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.862142 0.000000 4.527627 4.682925 0.000000 4.525262 6.224209 7.184818 0.000000 2.811282 6.303711 2.268615 6.664238 0.000000 2.811762 7.250481 6.668252 2.268357 5.468875 0.000000 3.239111 5.040336 1.289991 6.248102 1.280837 5.487542 0.000000 3.233426 6.130937 6.246480 1.293331 5.480938 1.279927 5.199890 0.000000 4.669433 2.399414 4.075811 4.066705 4.859521 4.856925 3.782126 3.775682 0.000000 2.820136 4.218249 2.384956 4.813756 2.421953 4.381780 1.514645 3.865368 2.452126 0.000000 2.814697 4.851043 4.814683 2.384689 4.376305 2.421042 3.866824 1.511293 2.451647 2.434212 0.000000 4.131267 3.686215 4.952501 2.662409 5.140901 3.631016 4.316820 2.452507 1.406652 2.807745 1.410967 0.000000 4.130689 2.812123 2.667201 4.947378 3.630570 5.140647 2.454421 4.311725 1.410906 1.406153 2.806304 2.421873 0.000000 1.789459 5.107897 3.720210 3.718962 2.959482 2.962289 2.605309 2.601862 2.879977 1.431967 1.428875 2.477259 2.475390 0.000000 6.183407 1.261163 4.931124 5.002151 6.145547 6.191925 4.961285 5.013825 1.514740 3.822473 3.858505 2.565931 2.516515 4.394023 0.000000 7.071504 2.434349 6.418494 4.810724 7.460704 6.477432 6.339374 5.209534 2.609394 5.061227 4.420945 3.010117 3.890112 5.320134 1.518750 0.000000 4.954854 4.076692 6.021666 2.201115 6.211208 3.833687 5.409340 2.555035 2.192380 3.899310 2.140477 1.092608 3.430809 3.440979 2.830288 2.678654 0.000000 4.984834 2.474611 2.254103 6.007740 3.880992 6.220789 2.602157 5.405513 2.170525 2.164705 3.900485 3.415234 1.094203 3.459485 2.702938 4.212253 4.344643 0.000000 7.026423 3.164035 6.803515 4.412512 7.659052 6.189024 6.607610 4.926857 2.905497 5.263287 4.319922 2.978223 4.230162 5.342186 2.177925 1.106383 2.457834 4.682625 0.000000 7.025820 3.163912 6.802377 4.412353 7.660678 6.188813 6.607524 4.926622 2.905343 5.263085 4.319698 2.978116 4.229953 5.341932 2.177927 1.106385 2.457912 4.682415 1.781357 0.000000 8.103142 2.548780 7.024233 5.868574 8.288921 7.576610 7.109439 6.307505 3.521802 5.937597 5.501192 4.091084 4.663223 6.332620 2.148232 1.099587 3.769060 4.771613 1.796127 1.796124 0.000000 0.5199486 0.4239934 0.2338929 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= 170 171 171 171 171 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 6105 NPrTT= 31725 LenC2= 5399 LenP2D= 18074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.24D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 171 171 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1251.72596648000 -1251.78306374136 -0.057097261355 -1249.42190000127 2.361163740090 -1251.78925210222 -2.367352100952 -1251.35369720629 0.435554895933 -1252.26350781025 -0.909810603963 -1252.25135456523 0.012153245022 -1252.24556015721 0.005794408014 -1252.27592241901 -0.030362261791 -1252.27704244129 -0.001120022284 -1252.27714016703 -0.000097725740 -1252.27715008361 -0.000009916583 -1252.27715392896 -0.000003845342 -1252.27715644536 -0.000002516407 -1252.27716370779 -0.000007262428 -1252.27716015538 0.000003552414 -1252.27716415906 -0.000004003683 -1252.27716381578 0.000000343281 -1252.27716436298 -0.000000547205 -1252.27716440037 -0.000000037383 -1252.27716440223 -0.000000001861 -1252.27716440310 -0.000000000871 -1252.27716440317 -0.000000000072 -1252.27716440320 -0.000000000032 -1252.27716440 24 1.249150836952e+03 -5.364749819858e+03 1.655003594433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25905199e+00 7.94513720e-01 -2.65924834e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.033383997 0.003948019 -0.000022285 -0.004247598 -0.027773693 0.000003762 -0.032078494 -0.042474424 0.000098058 -0.042152558 0.035583704 0.000020640 0.043998706 -0.009897667 -0.000048646 0.039930719 0.020148717 -0.000050501 0.007692284 -0.007354284 -0.000106077 0.007395335 0.005841743 0.000052202 0.011150302 0.007341724 -0.000103861 -0.028448312 0.012127042 0.000105346 -0.020814169 -0.017110302 -0.000002601 -0.002895306 0.005227335 -0.000015011 -0.000763170 -0.009010390 0.000010737 0.017728753 0.002921912 0.000026170 -0.034151740 0.012026331 0.000000749 0.001998967 -0.006808016 -0.000014807 0.001418902 0.006008830 0.000009512 -0.000385265 -0.005127399 -0.000003917 0.001784756 0.008825199 -0.003583555 0.001771580 0.008853234 0.003619352 -0.002317688 -0.003297614 0.000004732 0.043998706 0.015918254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1252.30995522236 -1252.30997946913 -0.000024246768 -1252.30996972843 0.000009740703 -1252.30997981987 -0.000010091437 -1252.30998099312 -0.000001173259 -1252.30998104395 -0.000000050828 -1252.30998106982 -0.000000025864 -1252.30998107514 -0.000000005326 -1252.30998107559 -0.000000000446 -1252.30998107564 -0.000000000056 -1252.30998107566 -0.000000000015 -1252.30998108 11 1.247720461361e+03 -5.292071794926e+03 1.619693466563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 402653184 MDV= 275631059 LenX= 275631059 LenY= 275598934 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= 15931 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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0.95369 -0.17006 0.50012 0.01920 0.66662 0.04189 -0.23825 0.02936 -0.02776 0.04865 0.06236 -0.01947 0.00001 0.00020 0.00066 0.00578 0.01359 0.00020 -0.00137 0.00683 0.00937 -0.00262 0.00402 0.00353 0.00126 0.00044 0.00143 -0.00028 0.00211 0.00128 -0.00118 0.00112 0.00001 0.00011 0.00012 0.00006 -0.00006 0.00005 0.00017 0.00029 0.00039 -0.00054 0.00200 0.00083 -0.00124 -0.00012 0.00060 0.00286 0.00037 -0.00009 0.00000 0.00002 -0.00212 -0.00239 0.00764 -0.00011 0.00014 -0.00578 0.00295 -0.00038 0.00180 0.00229 -0.00351 0.00282 -0.01398 -0.00666 0.01143 -0.00850 -0.03875 -0.00016 -0.02375 0.00008 0.00015 -0.00835 0.00459 -0.00031 -0.00002 -0.01348 -0.08617 0.00218 -0.08210 -0.13266 -0.00005 -0.00003 -0.01171 0.00001 -0.00002 -0.00018 -0.01699 0.00003 0.00214 -0.00591 -0.00790 -0.02333 -0.00005 0.00005 0.00008 0.00021 -0.06697 0.00021 0.11656 -0.18097 -0.00160 -0.58287 0.41717 -1.13938 -0.25695 -0.09969 -0.17927 -0.53847 -0.00095 1.24678 0.07111 0.06410 0.30779 0.59008 -0.18417 -0.00270 0.59834 -0.05811 -0.40792 -0.00217 0.68722 -0.58728 -0.00273 -0.00774 -0.03410 0.90135 -0.14471 -0.01236 0.43674 -0.00085 0.22667 0.69425 0.00226 0.70553 -0.71448 0.58078 0.00095 -1.10430 -0.13769 0.24154 -0.29288 0.00239 -0.19465 0.00116 0.01469 -0.36183 0.29940 -0.07911 0.04176 -0.01421 0.16571 -0.00055 -0.00024 0.01877 0.00108 -0.01374 0.20372 0.00350 0.13750 -0.00249 0.35139 -0.22978 -0.04906 0.08631 -0.73391 -1.00294 0.60028 -0.93224 0.52356 -0.11006 -0.07737 0.02409 -0.00065 -0.81985 -0.67680 -0.97903 -2.23287 0.18902 -0.88857 0.11141 -1.15330 -0.07407 0.38100 -0.06636 0.21108 -0.10487 -0.15498 0.10597 -0.00002 0.00366 -0.00725 -0.02452 -0.05289 0.02571 0.01446 -0.06210 -0.12000 -0.01388 -0.08373 -0.05399 -0.01843 -0.00488 -0.00978 0.00920 -0.01130 -0.00517 0.01132 -0.00507 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74388 1.22393 0.97574 1.00835 1.11158 0.90771 1.77957 1.80591 1.80087 0.22906 0.22598 0.22741 0.62976 0.97611 0.89936 0.49176 0.88643 0.91687 1.13257 0.85911 0.98053 0.86923 1.31762 1.10345 0.93515 0.41365 0.23792 0.34415 1.13278 0.85879 0.99388 0.93163 1.22093 1.02218 1.03984 0.35496 0.26052 0.36591 1.13277 0.85881 0.99233 0.93169 1.11392 1.12531 1.04601 0.30279 0.31960 0.37197 1.13279 0.85875 0.99648 0.92983 0.87395 1.38410 1.02080 0.17136 0.43452 0.35764 1.13280 0.85875 0.99682 0.93049 0.89772 1.36121 1.01929 0.18111 0.42233 0.35576 1.15967 0.83047 0.89514 0.64416 0.95676 0.97933 0.96847 0.07839 0.15727 0.30911 1.15967 0.83047 0.89436 0.64759 0.94989 0.98657 0.96830 0.05760 0.17784 0.30996 1.17436 0.81384 0.75427 0.47867 0.91405 0.91845 0.77734 -0.09383 -0.38763 0.23294 1.17438 0.81390 0.75976 0.38259 0.90161 0.81309 0.85216 -0.26155 -0.19510 0.22043 1.17437 0.81389 0.75960 0.37443 0.92284 0.78985 0.85606 -0.31613 -0.13503 0.21570 1.17438 0.81382 0.75566 0.64252 0.92089 0.97885 0.71387 0.14627 0.17197 0.20050 1.17440 0.81385 0.75977 0.62564 0.91286 0.99824 0.69366 0.19661 0.19385 0.17125 1.17445 0.81388 0.73481 0.79738 0.81334 0.92793 0.79678 -0.02625 0.26718 0.23720 1.17465 0.81384 0.79530 0.33703 0.90871 0.88219 0.66095 0.06587 0.05781 0.16900 1.17417 0.81428 0.72543 0.72733 0.92256 0.89896 0.92460 0.22259 0.17361 0.19564 0.50294 0.18409 0.49494 0.16058 0.50270 0.24964 0.50270 0.24963 0.50427 0.22134 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 O O O O O N N C C C C C C C C H H H H H 0.159709 -0.193383 -0.181406 -0.195203 -0.160227 -0.156281 0.021225 0.017747 0.417530 0.538753 0.544425 -0.518730 -0.540116 -0.536695 0.134654 -0.779184 0.312972 0.344487 0.247660 0.247674 0.274391 0.00000 -1.21909880e+00 8.68427571e-01 8.32840090e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0986 2.2073 0.0021 3.8045 -102.3983 -124.6892 -94.0268 -8.6720 0.0274 -0.0013 4.6398 -17.6511 13.0112 -8.6720 0.0274 -0.0013 -63.6293 -19.6336 -0.0563 -38.8789 43.2853 0.0660 -12.6149 -3.1439 -0.0552 -0.0488 -2876.7630 -2660.5956 -95.2016 -121.2618 -0.0405 -2.7693 0.0949 -0.3471 -0.0657 -983.3696 -489.0749 -365.0210 -0.2585 -0.0221 -3.0467 0 -1252.3099811 8.105E-9 1.42E-4 3.4495926,-13.1231362,9.6735436,-6.4473905,0.0203536,-0.0010021 C01 [X(C8H5Cl1N2O5)] -1.2190988 0.8684276 0.0008328 @ 0.000053808 -0.000110456 0.000019154 -0.000130838 -0.000132673 -0.000016742 0.000012357 0.000024487 0.000138052 0.000142495 -0.000005022 0.000010390 0.000207532 -0.000046101 0.000077508 0.000139873 0.000231404 0.000003410 -0.000285328 0.000033221 -0.000311072 -0.000365291 -0.000152129 -0.000023995 -0.000191524 -0.000110597 -0.000023570 -0.000121148 -0.000170658 0.000069301 -0.000212357 0.000185404 0.000001009 0.000314673 0.000018787 -0.000000544 0.000269982 0.000123361 -0.000003578 -0.000021787 -0.000065473 0.000025060 0.000389103 0.000185829 0.000045383 0.000068984 0.000322908 -0.000013797 -0.000108235 0.000001317 0.000001607 -0.000056523 -0.000069099 0.000003563 -0.000009649 -0.000075894 0.000003400 -0.000006360 -0.000080192 -0.000003823 -0.000089765 -0.000108425 -0.000000717 239.54899999999986 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000104087 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H5ClN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.54899999999986 0 1 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5155.inp" -scrdir="/scratch/" chk=000104087-Freq.chk nprocshared=4 mem=3GB #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 000104087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000391 0.000144 0.011101 0.002205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.3479401721 178 416 178 62 62 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 0 239.54899999999986 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.862142 0.000000 4.527626 4.682925 0.000000 4.525262 6.224209 7.184818 0.000000 2.811282 6.303711 2.268615 6.664237 0.000000 2.811762 7.250481 6.668251 2.268356 5.468875 0.000000 3.239111 5.040336 1.289991 6.248101 1.280837 5.487542 0.000000 3.233426 6.130937 6.246479 1.293331 5.480937 1.279926 5.199889 0.000000 4.669433 2.399414 4.075810 4.066705 4.859521 4.856925 3.782125 3.775682 0.000000 2.820136 4.218249 2.384956 4.813756 2.421953 4.381779 1.514645 3.865368 2.452126 0.000000 2.814698 4.851042 4.814683 2.384689 4.376304 2.421042 3.866823 1.511293 2.451647 2.434212 0.000000 4.131267 3.686215 4.952500 2.662409 5.140901 3.631015 4.316819 2.452506 1.406653 2.807745 1.410966 0.000000 4.130689 2.812123 2.667201 4.947377 3.630570 5.140646 2.454421 4.311725 1.410905 1.406153 2.806303 2.421872 0.000000 1.789458 5.107897 3.720210 3.718961 2.959482 2.962289 2.605310 2.601861 2.879977 1.431968 1.428875 2.477258 2.475391 0.000000 6.183407 1.261163 4.931124 5.002150 6.145546 6.191924 4.961285 5.013825 1.514740 3.822473 3.858505 2.565932 2.516514 4.394023 0.000000 7.071505 2.434349 6.418494 4.810725 7.460704 6.477432 6.339375 5.209534 2.609395 5.061228 4.420945 3.010118 3.890112 5.320134 1.518750 0.000000 4.954854 4.076691 6.021666 2.201115 6.211208 3.833687 5.409340 2.555035 2.192380 3.899310 2.140477 1.092608 3.430808 3.440979 2.830287 2.678654 0.000000 4.984834 2.474611 2.254104 6.007740 3.880992 6.220789 2.602157 5.405513 2.170524 2.164705 3.900484 3.415233 1.094203 3.459486 2.702938 4.212253 4.344643 0.000000 7.026424 3.164036 6.803515 4.412512 7.659052 6.189024 6.607611 4.926857 2.905498 5.263288 4.319922 2.978224 4.230162 5.342187 2.177925 1.106383 2.457834 4.682625 0.000000 7.025820 3.163912 6.802377 4.412354 7.660677 6.188813 6.607523 4.926622 2.905343 5.263085 4.319697 2.978116 4.229952 5.341932 2.177926 1.106385 2.457912 4.682414 1.781357 0.000000 8.103142 2.548780 7.024233 5.868574 8.288921 7.576609 7.109438 6.307505 3.521803 5.937597 5.501192 4.091085 4.663223 6.332620 2.148232 1.099587 3.769060 4.771613 1.796127 1.796124 0.000000 C8H5ClN2O5 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 0 239.54899999999986 AuxInfo=1/0/N:16,12,13,15,9,11,10,14,1,8,7,2,4,6,3,5/E:(2,3)(6,7)(10,11)(13,14,15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1,16.1/rA:21ClO1O1O1O1O1NNC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s3s5;s4s6;;s7;s8;s9s11;s9s10;s1s10s11;s2s9;s15;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5199487 0.4239934 0.2338929 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= 6105 NPrTT= 31725 LenC2= 5399 LenP2D= 18074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.24D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 170 171 171 171 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1251.71200168890 -1250.32334116197 1.388660526934 -1250.98620164517 -0.662860483209 -1248.59163477254 2.394566872633 -1251.84841909653 -3.256784323990 -1250.10363677758 1.744782318952 -1251.86636357372 -1.762726796146 -1252.17178576309 -0.305422189369 -1252.25555709606 -0.083771332967 -1252.26151270240 -0.005955606336 -1252.30591902131 -0.044406318910 -1252.30946497593 -0.003545954623 -1252.30978668173 -0.000321705798 -1252.30983662401 -0.000049942286 -1252.30983802554 -0.000001401524 -1252.30998396199 -0.000145936449 -1252.30998343349 0.000000528500 -1252.30998376918 -0.000000335696 -1252.30998350835 0.000000260833 -1252.30998428820 -0.000000779848 -1252.30998432254 -0.000000034344 -1252.30998432319 -0.000000000648 -1252.30998432388 -0.000000000693 -1252.30998432395 -0.000000000067 -1252.30998432398 -0.000000000030 -1252.30998432396 0.000000000024 -1252.30998432 26 1.247720458307e+03 -5.292071935094e+03 1.619693552290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780472. 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= 15931 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= 1.09D-14 1.52D-09 XBig12= 6.92D+02 1.23D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 1.39D+03 8.11D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 3.67D+00 4.22D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 1.27D-02 3.09D-02. 60 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 4.72D-06 2.45D-04. 24 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 9.13D-10 2.90D-06. 2 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 2.54D-13 7.73D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.52D-09 XBig12= 5.23D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 339 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.728 -3.572 165.745 -0.042 0.025 52.582 498.370 -37.641 373.379 -0.385 0.228 79.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT984.100S 2017-07-29T01:02:41.000+02:00 -100.75653 -18.83585 -18.83189 -18.83166 -18.82836 -18.79564 -14.24861 -14.24474 -10.05391 -10.03397 -10.03127 -10.02955 -9.98733 -9.98383 -9.98213 -9.93242 -9.23530 -7.06223 -7.04805 -7.04488 -1.14722 -1.14379 -0.99227 -0.99082 -0.98757 -0.88810 -0.82997 -0.80198 -0.76686 -0.71272 -0.69212 -0.67866 -0.62117 -0.57702 -0.54424 -0.51528 -0.50791 -0.50595 -0.50487 -0.49940 -0.49382 -0.46794 -0.46203 -0.45454 -0.43760 -0.41107 -0.40935 -0.40848 -0.39231 -0.37269 -0.36424 -0.33941 -0.32702 -0.31195 -0.29958 -0.29566 -0.29415 -0.28524 -0.27972 -0.27036 -0.25067 -0.24315 -0.17437 -0.16809 -0.14165 -0.08648 -0.07543 -0.05720 0.01265 0.03580 0.04576 0.06094 0.08590 0.10277 0.10816 0.11417 0.12277 0.13194 0.14013 0.15953 0.16356 0.18456 0.19512 0.20199 0.20502 0.20620 0.22878 0.22896 0.24959 0.26524 0.27005 0.27549 0.28296 0.28733 0.29119 0.30895 0.32372 0.33829 0.33913 0.35572 0.36071 0.37053 0.38419 0.40446 0.40757 0.44054 0.45894 0.46619 0.49095 0.49640 0.49943 0.50431 0.50635 0.51885 0.53774 0.55068 0.57846 0.59214 0.60883 0.61840 0.62011 0.63760 0.64287 0.68185 0.68422 0.69961 0.70008 0.71175 0.72499 0.73744 0.75665 0.76525 0.77988 0.82745 0.83456 0.85747 0.90455 0.91904 0.97476 0.97859 1.00576 1.01954 1.02926 1.04208 1.07338 1.08229 1.08444 1.17245 1.22453 1.28312 1.30412 1.37065 1.37693 1.52389 1.54681 1.62096 1.71421 1.75013 5.83166 5.86640 5.92808 8.84197 22.19313 22.45813 22.51837 22.53198 22.57884 22.62298 22.63806 22.71653 31.28236 31.32545 41.41699 41.42498 41.49575 41.52081 41.53769 217.75269 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 O O O O O N N C C C C C C C C H H H H H 0.159720 -0.193384 -0.181406 -0.195202 -0.160229 -0.156288 0.021225 0.017747 0.417525 0.538772 0.544445 -0.518755 -0.540104 -0.536721 0.134659 -0.779196 0.312972 0.344483 0.247664 0.247677 0.274393 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 Cl O O O O O N N C C C C C C C C 0.159720 -0.193384 -0.181406 -0.195202 -0.160229 -0.156288 0.021225 0.017747 0.417525 0.538772 0.544445 -0.205782 -0.195621 -0.536721 0.134659 -0.009461 0.00000 1.21254133e+00 8.77526108e-01 -1.04118352e-03 1.92728146e+02 -3.57174658e+00 1.65745065e+02 -4.24178670e-02 2.54533708e-02 5.25818257e+01 -67.7976 -59.3962 -2.0171 -0.0019 -0.0017 -0.0011 2.2732 3.1111 40.6571 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 -67.7949 -59.3917 40.6522 50.7885 109.1414 131.7807 162.0639 186.7600 193.5694 262.3962 285.3288 286.8633 302.2631 314.8578 347.1078 396.4415 460.3534 484.2616 492.7247 548.8305 607.8109 616.2512 627.8105 682.3325 683.4467 709.2287 732.7542 742.6902 827.5819 853.6969 960.9195 964.4203 998.7299 1030.2810 1035.1594 1103.1603 1109.0336 1172.7236 1179.1494 1181.8588 1255.5393 1347.9440 1367.4005 1376.4363 1384.1309 1417.5312 1443.4988 1449.0856 1461.4756 1554.5420 1595.3477 1620.7873 2986.1704 3067.4120 3133.7550 3171.6022 3184.0575 16.8808 15.9875 18.3738 4.5192 7.4659 6.2299 1.0590 4.2356 13.6352 21.8038 9.3393 8.2104 6.7095 13.1963 8.9735 15.2463 5.6849 4.9598 3.6882 6.7864 5.0441 6.1901 5.1813 3.6566 11.0815 9.3315 12.5279 5.7484 12.0285 8.9700 1.5070 1.9915 1.3867 6.9450 1.8622 2.8730 2.0463 6.8829 2.0026 13.4057 3.6824 3.2483 9.1689 1.7701 2.8251 8.3092 2.6892 1.3711 1.0482 8.6550 7.4602 8.4839 1.0388 1.0965 1.0987 1.0912 1.0912 0.0457 0.0332 0.0179 0.0069 0.0524 0.0637 0.0164 0.0870 0.3010 0.8845 0.4480 0.3981 0.3612 0.7708 0.6370 1.4118 0.7098 0.6853 0.5276 1.2044 1.0979 1.3850 1.2032 1.0030 3.0497 2.7655 3.9632 1.8682 4.8538 3.8517 0.8198 1.0913 0.8150 4.3434 1.1757 2.0600 1.4829 5.5772 1.6405 11.0325 3.4201 3.4773 10.1009 1.9759 3.1889 9.8373 3.3014 1.6963 1.3191 12.3232 11.1869 13.1310 5.4575 6.0784 6.3571 6.4671 6.5182 0.0008 0.0138 0.9688 6.3626 5.7627 3.5576 0.3218 0.4612 3.0823 0.2793 0.3991 0.0226 1.7135 0.8452 1.2507 1.2160 0.0823 3.5300 3.7658 35.1424 14.3945 3.1380 0.7849 0.3761 39.7968 0.0115 1.7050 5.2629 64.4119 10.0111 31.5711 26.5064 7.7238 49.5186 0.2564 36.6508 1.6058 441.7818 4.3030 33.9840 216.0539 1.2915 3.2186 24.7864 115.9814 22.5361 128.0900 3.0048 24.2394 34.9384 100.7354 80.3500 2.5122 7.1936 10.7395 24.9869 8.1311 17 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.35 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