Gaussian 09 GINC-KIMIK2022 CBGUSER 000005811 EM64L-G09RevD.01 14-Apr-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 186.97969999999992 0 1 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7895.inp" -scrdir="/scratch/" chk=000005811.chk nprocshared=4 mem=7GB #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 000005811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 10 8 9 11 15 11 6 7 11 9 12 8 13 10 10 14 1.7211 1.7212 1.3612 0.9811 1.2354 1.3949 1.3949 1.4543 1.3949 1.0879 1.3949 1.0872 1.3947 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 5 5 9 5 5 8 1 1 7 2 2 6 8 8 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 9 12 12 8 13 13 7 10 10 6 10 10 9 14 14 4 5 5 111.8393 119.998 119.9957 120.0063 119.997 120.3359 119.6671 119.9968 121.6115 118.3916 119.9539 120.04 120.006 119.9819 120.0167 120.0014 120.0008 120.0011 119.9982 122.1066 112.4746 125.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 1 1 7 7 2 2 6 6 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 4 5 9 12 9 12 8 13 8 13 3 4 3 4 2 10 2 10 1 10 1 10 9 14 9 14 8 14 8 14 -0.0234 -179.9652 0.0 -179.9884 179.9494 -0.039 0.0047 179.9979 -179.9446 0.0485 179.9365 -0.003 -0.1142 179.9464 -179.9828 -0.0047 0.0057 179.9838 -179.9571 -0.0047 0.0495 -179.9981 179.9523 -0.0348 0.0 -179.9871 179.9828 -0.0301 0.0047 179.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3063 LenP2D= 10522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.15D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01370 0.01918 0.02153 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02205 0.05996 0.13789 0.15668 0.16000 0.16024 0.16964 0.21767 0.23525 0.24886 0.24937 0.25000 0.25114 0.27865 0.29912 0.33466 0.35046 0.35119 0.35352 0.38275 0.42472 0.42774 0.46222 0.46439 0.46500 0.49158 0.51915 0.54728 0.84037 RFO step: Lambda=-5.43290352D-07. 1 2 0.00045515 0.00000018 0.00000082 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.43636 3.43490 2.64615 1.87924 2.36732 2.68020 2.67923 2.81838 2.65320 2.06615 2.65546 2.06311 2.66407 2.66523 2.06461 1.90501 2.11279 2.05138 2.11901 2.06645 2.08608 2.13066 2.06351 2.09656 2.12311 2.07956 2.06683 2.13679 2.08199 2.06689 2.13431 2.05253 2.11554 2.11512 2.13332 1.95935 2.19051 0.00057 3.14095 0.00003 -3.14157 -3.14159 0.00001 -0.00003 3.14159 3.14158 0.00001 -3.14103 -0.00070 0.00055 3.14088 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00002 -0.00001 3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14158 -0.00017 -0.00015 0.00012 0.00010 0.00013 0.00002 0.00006 0.00017 0.00012 0.00006 0.00012 0.00006 0.00008 0.00005 0.00009 0.00013 -0.00008 -0.00001 0.00009 0.00009 -0.00001 -0.00008 0.00006 -0.00001 -0.00006 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00007 0.00004 -0.00001 -0.00003 -0.00011 0.00014 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 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 -0.00063 -0.00060 -0.00021 0.00020 0.00043 0.00001 0.00003 0.00054 0.00029 0.00013 0.00028 0.00015 0.00017 0.00014 0.00022 0.00014 0.00014 -0.00026 0.00012 0.00009 -0.00011 0.00002 0.00007 -0.00016 0.00009 0.00021 0.00020 -0.00041 0.00021 0.00022 -0.00043 0.00054 -0.00026 -0.00028 0.00000 0.00026 -0.00027 -0.00055 0.00059 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00062 0.00056 -0.00061 0.00057 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00039 -0.00038 0.00016 -0.00005 -0.00021 -0.00007 0.00001 -0.00017 0.00001 0.00006 0.00002 0.00004 0.00001 -0.00004 0.00005 0.00054 -0.00041 0.00025 0.00017 0.00032 0.00014 -0.00047 0.00026 0.00019 -0.00044 -0.00007 0.00009 -0.00002 -0.00005 0.00010 -0.00005 -0.00010 0.00009 0.00001 -0.00025 0.00017 0.00008 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00001 0.00008 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 -0.00098 -0.00005 0.00015 0.00022 -0.00006 0.00003 0.00037 0.00030 0.00019 0.00030 0.00019 0.00018 0.00010 0.00027 0.00067 -0.00027 -0.00001 0.00029 0.00042 0.00003 -0.00045 0.00032 0.00003 -0.00035 0.00014 0.00029 -0.00042 0.00016 0.00032 -0.00048 0.00044 -0.00016 -0.00027 -0.00024 0.00043 -0.00019 -0.00058 0.00063 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00062 0.00063 -0.00061 0.00064 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 3.43534 3.43392 2.64610 1.87939 2.36754 2.68014 2.67927 2.81876 2.65351 2.06633 2.65576 2.06330 2.66425 2.66533 2.06488 1.90568 2.11252 2.05137 2.11930 2.06686 2.08611 2.13021 2.06384 2.09659 2.12276 2.07970 2.06712 2.13637 2.08215 2.06721 2.13383 2.05296 2.11538 2.11485 2.13308 1.95978 2.19032 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 3.14154 -0.00006 -0.00006 3.14152 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000066 0.001735 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.758283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 5 5 5 6 6 7 7 8 9 10 8 9 11 15 11 6 7 11 9 12 8 13 10 10 14 1.8184 1.8177 1.4003 0.9945 1.2527 1.4183 1.4178 1.4914 1.404 1.0934 1.4052 1.0918 1.4098 1.4104 1.0925 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 11 6 6 7 5 5 9 5 5 8 1 1 7 2 2 6 8 8 9 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 7 11 11 9 12 12 8 13 13 7 10 10 6 10 10 9 14 14 4 5 5 109.1488 121.0539 117.5357 121.4104 118.3986 119.5235 122.0778 118.2305 120.1242 121.6452 119.1503 118.4206 122.4291 119.289 118.4242 122.2867 117.6011 121.2115 121.1874 122.2302 112.2628 125.507 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 15 15 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 1 1 7 7 2 2 6 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 4 5 9 12 9 12 8 13 8 13 3 4 3 4 2 10 2 10 1 10 1 10 9 14 9 14 8 14 8 0.0329 179.9633 0.0015 -179.9986 180.0004 0.0004 -0.0019 -180.0002 -180.0008 0.0008 180.0324 -0.0398 0.0314 179.9591 179.9991 -0.0005 -0.0008 179.9995 180.001 0.0014 -0.0007 179.9997 179.9999 0.0005 -0.0004 -179.9999 -179.9997 -0.0002 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 0 186.97969999999992 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.397775 0.000000 5.133126 6.319129 0.000000 6.322177 5.394920 2.273008 0.000000 3.999753 4.000122 2.341204 2.392464 0.000000 4.510798 2.703263 3.635978 2.874748 1.394945 0.000000 2.702786 4.510916 2.672719 3.623554 1.394939 2.416086 0.000000 1.721055 4.000256 4.067444 4.803708 2.416017 2.789743 1.394882 0.000000 4.000400 1.721164 4.756110 4.267331 2.416030 1.394888 2.789753 2.415886 0.000000 2.703808 2.703734 4.927691 5.061198 2.789773 2.416037 2.415942 1.394723 1.394892 0.000000 5.167160 5.167525 1.361153 1.235429 1.454318 2.467659 2.467787 3.746793 3.746717 4.244091 0.000000 5.598644 2.846226 4.023418 2.596126 2.159213 1.087860 3.404224 3.877589 2.152045 3.399656 2.690624 0.000000 2.822291 5.597768 2.338403 3.947758 2.172026 3.411931 1.087196 2.137728 3.876639 3.390049 2.712680 4.317900 0.000000 2.853336 2.852993 5.986044 6.131202 3.877707 3.401970 3.401892 2.155521 2.155642 1.087935 5.332025 4.297127 4.284061 0.000000 6.083530 7.104567 0.981087 2.386616 3.207924 4.401351 3.653489 5.048315 5.613286 5.879231 1.951622 4.611114 3.267951 6.946260 0.000000 0.8023634 0.6796533 0.3679641 -9.98552 -9.98482 -9.94991 -9.94371 -9.93739 -9.93613 -9.20777 -9.20727 -7.03326 -7.03279 -7.01961 -7.01910 -7.01894 -7.01842 -1.04783 -0.95841 -0.86368 -0.83685 -0.79165 -0.72393 -0.69040 -0.64282 -0.57759 -0.55884 -0.50446 -0.47265 -0.45746 -0.43173 -0.42846 -0.42244 -0.41463 -0.38952 -0.36649 -0.36048 -0.34544 -0.34418 -0.30477 -0.29554 -0.29065 -0.28758 -0.25298 -0.24685 -0.23751 -0.10672 -0.06566 -0.01315 -0.01098 0.02618 0.03412 0.08938 0.11531 0.13514 0.14177 0.15257 0.15796 0.19365 0.21806 0.23544 0.24741 0.26426 0.26942 0.27096 0.30844 0.31407 0.33063 0.34199 0.34334 0.34676 0.37007 0.38468 0.38600 0.39986 0.41472 0.42424 0.43311 0.45418 0.46985 0.50247 0.52765 0.53435 0.57547 0.60781 0.61560 0.63635 0.64222 0.65120 0.65896 0.67349 0.68872 0.71332 0.73476 0.75235 0.78478 0.81688 0.83085 0.84464 0.87769 0.90565 0.94554 0.97287 1.01996 1.04809 1.09374 1.12005 1.14871 1.25260 1.28709 1.41867 1.56752 1.71042 5.84782 5.85895 5.87676 5.88437 5.88815 5.89666 8.80636 8.88001 22.21286 22.45308 22.49966 22.57448 22.64829 22.67017 22.77112 41.44886 41.53571 217.71560 217.80471 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 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0.03793 0.03637 0.00001 -0.05623 -0.03755 -0.00039 -0.06073 -0.00006 0.01230 -0.00011 0.01039 -0.00007 -0.02437 -0.00006 -0.00003 0.00004 -0.18401 -0.00189 0.67697 1.19967 -0.00172 -0.14271 0.05355 -0.34852 -0.78353 -0.52670 0.00790 -0.01617 0.00043 -0.58566 0.15455 0.61123 -0.00217 -0.17718 0.00032 0.05162 0.09457 -0.16016 0.00039 0.27905 0.00004 -0.04295 0.19899 0.01375 -0.00404 -0.67483 -0.34688 0.00040 -0.19205 0.13842 -0.06145 0.09292 0.10847 0.09320 -0.11836 -0.00117 -0.13883 -0.00001 -0.01824 0.00011 -0.28791 -0.53337 0.27930 -0.00025 1.43511 -0.94829 -0.49948 -0.32850 -0.22746 0.22551 0.97408 -0.25976 -0.62005 -0.78237 -0.31525 0.15411 0.09460 -0.29619 0.09724 -0.15821 0.34412 0.00007 0.00002 0.00472 -0.00481 0.00471 -0.01008 -0.05457 -0.01298 -0.03236 0.06142 -0.00847 -0.07157 -0.03050 0.02159 -0.02369 -0.00879 -0.00420 -0.01146 -0.00251 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97447 1.00975 1.09032 0.92349 1.79915 1.78728 1.80237 0.22706 0.22792 0.22748 0.88391 0.73408 0.91724 0.85001 0.60742 0.95695 0.74382 1.22404 0.97448 1.00973 1.09071 0.92340 1.79798 1.78842 1.80238 0.22713 0.22783 0.22747 0.86927 0.74851 0.91745 0.82545 0.63013 0.95635 1.13227 0.85947 0.94858 0.87383 1.06355 1.14936 1.26877 0.26676 0.35517 0.51132 1.13250 0.85919 0.97389 0.85215 1.23639 1.13661 1.01670 0.36535 0.29515 0.37009 1.17427 0.81393 0.76147 0.38227 0.90341 0.94025 0.80806 -0.07305 -0.24766 0.23262 1.17432 0.81396 0.75133 0.54748 0.91507 0.96154 0.76022 0.04498 0.19122 0.19704 1.17433 0.81395 0.75166 0.55007 0.91859 0.95998 0.75845 -0.00966 0.19007 0.20245 1.17435 0.81397 0.75285 0.59758 0.93585 0.83838 0.83258 -0.02772 -0.06248 0.25437 1.17435 0.81399 0.75386 0.59124 0.92581 0.84803 0.83352 -0.02930 -0.05912 0.25417 1.17434 0.81401 0.75360 0.50171 0.95959 0.89875 0.77687 0.18488 -0.08036 0.20358 1.17453 0.81388 0.80914 0.17057 0.93564 0.81229 0.74290 0.14496 0.09744 0.16860 0.50887 0.19331 0.50965 0.18782 0.51084 0.20917 0.47458 0.13154 -0.2930 1.5092 0.0012 1.5373 -70.6836 -79.9850 -77.2637 -7.4199 -0.0065 -0.0044 5.2938 -4.0076 -1.2862 -7.4199 -0.0065 -0.0044 -109.5495 -3.6242 -0.0045 -31.5670 31.5049 0.0259 -32.1768 -1.6403 0.0045 0.0135 -1604.2481 -1452.6898 -79.3350 -118.4101 -0.1259 2.3449 0.0104 0.0008 0.0106 -569.8202 -318.2579 -263.8271 -0.0075 -0.0089 4.7593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.549170 0.000000 5.316648 6.471916 0.000000 6.484608 5.468927 2.324049 0.000000 4.101383 4.102841 2.401572 2.442125 0.000000 4.632610 2.787864 3.700021 2.884520 1.418300 0.000000 2.787606 4.635122 2.762166 3.704224 1.417789 2.469063 0.000000 1.818446 4.085089 4.167099 4.862969 2.422711 2.814198 1.405210 0.000000 4.085936 1.817672 4.825699 4.286385 2.424250 1.404016 2.817487 2.412266 0.000000 2.781082 2.780941 5.048915 5.133237 2.832467 2.464933 2.467128 1.409767 1.410379 0.000000 5.323122 5.270851 1.400281 1.252732 1.491425 2.488317 2.537422 3.805653 3.774206 4.323308 0.000000 5.725862 2.948459 4.048193 2.556202 2.176081 1.093357 3.452422 3.907420 2.190245 3.462064 2.672463 0.000000 2.938555 5.726858 2.404869 4.014351 2.180763 3.455189 1.091751 2.185483 3.909207 3.459246 2.762600 4.347856 0.000000 2.918146 2.917877 6.114477 6.205042 3.925010 3.454381 3.456367 2.185722 2.186022 1.092543 5.415792 4.367200 4.362832 0.000000 6.293224 7.228261 0.994451 2.397611 3.260667 4.440815 3.753949 5.158030 5.666019 5.997264 1.965521 4.597682 3.363964 7.072970 0.000000 0.7618656 0.6513504 0.3511434 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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16894 LenC2= 3050 LenP2D= 10413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.84D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 127 127 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1338.77848446484 -1338.75755065454 0.020933810302 -1338.92412380182 -0.166573147278 -1338.80642331869 0.117700483130 -1339.00453671586 -0.198113397171 -1339.01953583362 -0.014999117765 -1339.02069935825 -0.001163524630 -1339.02080437518 -0.000105016927 -1339.02081595890 -0.000011583716 -1339.02100996243 -0.000194003531 -1339.02100981704 0.000000145386 -1339.02101014572 -0.000000328679 -1339.02101024763 -0.000000101913 -1339.02101027775 -0.000000030116 -1339.02101027881 -0.000000001060 -1339.02101027898 -0.000000000174 -1339.02101027898 0.000000000001 -1339.02101027896 0.000000000018 -1339.02101028 18 1.335322374636e+03 -4.606938094383e+03 1.211959404075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15259215e-01 5.93750499e-01 4.55282679e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 0.020795278 0.037352547 -0.000016466 0.022913906 -0.035650193 0.000007107 -0.002049689 0.029277238 -0.000008355 -0.016658052 -0.026853683 -0.000063423 0.009425906 0.005365193 -0.000090194 -0.002542524 -0.019073942 0.000004800 0.002441927 0.020629176 -0.000015529 -0.017372108 -0.029406167 0.000060698 -0.020209594 0.026605038 -0.000018912 0.018372862 0.000928035 0.000004835 0.000237739 -0.004801428 0.000147605 -0.004663855 -0.002727412 0.000000093 -0.005507588 0.000830376 0.000003647 0.004781683 0.000039458 -0.000007026 -0.009965891 -0.002514234 -0.000008880 0.037352547 0.014326438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.03343410500 -1339.03348215501 -0.000048050017 -1339.03348214245 0.000000012562 -1339.03348237517 -0.000000232716 -1339.03348249850 -0.000000123329 -1339.03348252404 -0.000000025547 -1339.03348252475 -0.000000000709 -1339.03348252483 -0.000000000075 -1339.03348252484 -0.000000000015 -1339.03348252 9 1.334535339205e+03 -4.573715374389e+03 1.195823604290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 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= 9045 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 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 -100.724076 -100.723583 -18.830124 -18.785381 -10.059652 -9.997850 -9.997739 -9.963751 -9.955928 -9.949232 -9.948717 -9.203033 -9.202537 -7.029006 -7.028528 -7.014994 -7.014557 -7.014496 -7.014044 -1.036207 -0.955951 -0.848955 -0.810763 -0.780517 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41.522238 217.647577 217.740173 137.016872 137.016871 29.116112 29.117061 15.956846 15.956273 15.956377 15.954253 15.954091 15.953603 15.953697 21.398168 21.398169 20.478883 20.478868 20.497723 20.497860 20.497725 20.497886 2.509438 2.847346 1.804492 2.557565 2.326076 2.087618 2.114252 1.723778 1.833803 1.912344 1.410110 1.553245 1.609599 2.128822 1.438863 2.143393 1.728925 1.250951 1.722294 1.961435 2.045054 1.744045 1.975661 2.280645 2.407716 2.424990 1.754464 2.475605 1.797804 1.801208 1.606014 2.743036 2.051904 2.759691 1.602640 1.900064 1.634706 1.685320 1.535446 2.047904 1.164579 1.629762 1.914333 1.842625 1.278910 1.215572 1.256308 1.281236 1.497500 1.409296 1.886277 1.576245 2.050658 1.392001 2.334779 1.594265 2.701017 2.292202 2.212314 1.552770 1.775524 2.677379 1.482242 2.631380 2.266741 2.790317 2.656755 2.225913 2.766983 2.711793 3.155149 2.718956 3.227456 3.039861 3.180998 2.856619 2.844973 2.692817 2.637448 3.003202 2.685413 2.833787 2.736955 2.905318 2.933331 3.034585 3.065466 3.202061 3.053176 3.298951 3.659841 2.783952 2.796463 3.009205 4.836193 5.188369 16.518488 16.516880 16.540689 16.559139 16.555993 16.530801 34.837612 34.889700 57.409865 57.406500 57.404224 57.402382 57.391927 57.399068 57.383136 105.853795 105.841471 561.875360 561.977022 1.334535339205D+03 PT403.600S 2017-04-14T00:45:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H 0.013248 0.015453 -0.429078 -0.238018 0.304426 -0.357179 -0.309876 -0.109742 -0.106553 -0.186978 0.130056 0.297819 0.302535 0.279998 0.393889 0.00000 -9.99785 -9.99774 -9.96375 -9.95593 -9.94923 -9.94872 -9.20303 -9.20254 -7.02901 -7.02853 -7.01499 -7.01456 -7.01450 -7.01404 -1.03621 -0.95595 -0.84896 -0.81076 -0.78052 -0.72317 -0.69475 -0.63891 -0.57593 -0.55640 -0.50152 -0.47497 -0.45405 -0.42968 -0.42209 -0.42101 -0.41387 -0.38291 -0.37395 -0.36153 -0.34922 -0.33291 -0.30199 -0.29270 -0.29227 -0.28588 -0.25738 -0.25444 -0.24446 -0.11621 -0.07431 -0.05250 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22401 0.97476 1.01015 1.09113 0.92929 1.79826 1.78657 1.80251 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0.13704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H -0.034877 -0.032088 -0.436953 -0.237674 0.282719 -0.337461 -0.306706 -0.053942 -0.054115 -0.206170 0.131737 0.300946 0.304013 0.287852 0.392718 0.00000 -2.60242668e-01 5.32734599e-01 5.33998553e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6615 1.3541 0.0001 1.5070 -70.8457 -81.7606 -77.9111 -6.8077 0.0006 -0.0006 5.9934 -4.9215 -1.0719 -6.8077 0.0006 -0.0006 -117.5975 -4.1222 -0.0065 -35.4837 29.3226 -0.0134 -34.0552 -1.8033 -0.0018 0.0027 -1666.0850 -1536.4388 -80.5195 -119.3841 0.1222 -1.8908 0.0188 0.0930 0.0211 -607.2542 -334.4424 -278.0896 -0.0038 0.0361 3.0419 0 -1339.0334825 8.239E-9 1.059E-4 4.4559709,-3.6590039,-0.796967,-5.0613767,0.0004109,-0.0004343 C01[X(C7H4Cl2O2)] -0.2602427 0.5327346 0.0000534 @ -0.000093734 -0.000136592 -0.000000144 -0.000084626 0.000130220 -0.000000366 -0.000072573 -0.000009847 0.000041047 -0.000099549 -0.000094388 0.000056700 0.000004502 -0.000038635 0.000041632 -0.000060204 0.000183000 0.000004307 -0.000005345 -0.000119973 0.000007350 0.000209861 0.000307880 -0.000004158 0.000251620 -0.000290926 -0.000002557 -0.000122172 -0.000013558 0.000001367 0.000109420 0.000047714 -0.000148091 0.000001283 -0.000072618 0.000000516 -0.000013706 0.000060452 -0.000000061 0.000086494 -0.000003188 -0.000000212 -0.000111272 0.000050460 0.000002671 186.97969999999992 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000005811 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.97969999999992 0 1 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29657.inp" -scrdir="/scratch/" chk=000005811-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.000356 0.000110 0.002456 0.000787 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.163671e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.3229100642 134 304 134 48 48 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.549170 0.000000 5.316649 6.471915 0.000000 6.484609 5.468927 2.324050 0.000000 4.101383 4.102840 2.401573 2.442125 0.000000 4.632611 2.787864 3.700021 2.884519 1.418300 0.000000 2.787606 4.635122 2.762166 3.704224 1.417789 2.469064 0.000000 1.818446 4.085089 4.167099 4.862969 2.422711 2.814199 1.405211 0.000000 4.085936 1.817672 4.825698 4.286384 2.424250 1.404016 2.817488 2.412266 0.000000 2.781083 2.780941 5.048915 5.133237 2.832467 2.464934 2.467129 1.409767 1.410379 0.000000 5.323122 5.270851 1.400281 1.252732 1.491425 2.488317 2.537421 3.805653 3.774206 4.323308 0.000000 5.725862 2.948458 4.048193 2.556202 2.176080 1.093357 3.452422 3.907420 2.190244 3.462063 2.672463 0.000000 2.938556 5.726858 2.404869 4.014351 2.180763 3.455189 1.091751 2.185483 3.909207 3.459246 2.762600 4.347856 0.000000 2.918146 2.917877 6.114477 6.205042 3.925010 3.454382 3.456368 2.185723 2.186023 1.092543 5.415792 4.367200 4.362832 0.000000 6.293225 7.228261 0.994452 2.397612 3.260668 4.440815 3.753949 5.158029 5.666019 5.997265 1.965521 4.597682 3.363963 7.072970 0.000000 C7H4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:6,7,10,5,9,8,11,2,1,3,4/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:15ClClOO1C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s1s7;s2s6;s8s9;s3s4s5;s6;s7;s10;s3;/rC:;;;;;;;;;;;;;;; 0.7618655 0.6513504 0.3511434 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= 3403 NPrTT= 16894 LenC2= 3050 LenP2D= 10413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.84D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1338.81186085872 -1338.75579704894 0.056063809780 -1338.92568005676 -0.169883007823 -1338.83446502703 0.091215029732 -1339.01400708258 -0.179542055550 -1339.03181187138 -0.017804788798 -1339.03313297133 -0.001321099948 -1339.03331749672 -0.000184525391 -1339.03334173502 -0.000024238303 -1339.03334274486 -0.000001009838 -1339.03350218628 -0.000159441423 -1339.03350218959 -0.000000003307 -1339.03350214227 0.000000047315 -1339.03350239049 -0.000000248219 -1339.03350239436 -0.000000003868 -1339.03350239453 -0.000000000169 -1339.03350239459 -0.000000000061 -1339.03350239460 -0.000000000012 -1339.03350239 18 1.334535466418e+03 -4.573715780330e+03 1.195823901453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145423. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.60D-15 2.08D-09 XBig12= 3.01D+02 9.85D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.60D-15 2.08D-09 XBig12= 9.44D+01 2.31D+00. 45 vectors produced by pass 2 Test12= 8.60D-15 2.08D-09 XBig12= 6.84D-01 1.85D-01. 45 vectors produced by pass 3 Test12= 8.60D-15 2.08D-09 XBig12= 1.24D-03 5.53D-03. 43 vectors produced by pass 4 Test12= 8.60D-15 2.08D-09 XBig12= 3.62D-07 1.01D-04. 13 vectors produced by pass 5 Test12= 8.60D-15 2.08D-09 XBig12= 7.00D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 8.60D-15 2.08D-09 XBig12= 2.34D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.693 0.351 132.582 -0.010 -0.004 37.159 243.614 8.461 280.529 -0.020 -0.003 52.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT399.700S 2017-04-14T00:46:57.000+02:00 -100.72408 -100.72357 -18.83012 -18.78538 -10.05965 -9.99785 -9.99774 -9.96375 -9.95593 -9.94923 -9.94871 -9.20303 -9.20252 -7.02900 -7.02851 -7.01500 -7.01456 -7.01448 -7.01403 -1.03620 -0.95595 -0.84896 -0.81076 -0.78052 -0.72316 -0.69475 -0.63891 -0.57593 -0.55639 -0.50153 -0.47497 -0.45405 -0.42968 -0.42209 -0.42101 -0.41387 -0.38291 -0.37395 -0.36153 -0.34922 -0.33291 -0.30199 -0.29269 -0.29227 -0.28588 -0.25738 -0.25443 -0.24445 -0.11621 -0.07430 -0.05249 -0.02498 -0.01263 0.02455 0.07302 0.10301 0.12323 0.13001 0.13723 0.15375 0.17681 0.20420 0.22874 0.23324 0.25049 0.25893 0.26970 0.30024 0.31080 0.32223 0.32809 0.33858 0.34369 0.35623 0.38015 0.38172 0.39140 0.40771 0.41871 0.42730 0.44276 0.45969 0.49920 0.51326 0.53145 0.56297 0.59454 0.60017 0.61446 0.62542 0.63512 0.65796 0.67691 0.68621 0.70905 0.72491 0.74878 0.77402 0.80838 0.82528 0.83004 0.86214 0.88975 0.94079 0.96057 0.99679 1.03990 1.08596 1.10968 1.13557 1.24355 1.27116 1.39458 1.56083 1.69926 5.85026 5.86061 5.87889 5.88733 5.89075 5.89856 8.75213 8.83044 22.20389 22.43771 22.48304 22.55729 22.62380 22.65405 22.73890 41.44024 41.52224 217.64759 217.74018 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O C C C C C C C H H H H -0.034864 -0.032047 -0.436952 -0.237673 0.282769 -0.337490 -0.306700 -0.053981 -0.054173 -0.206159 0.131738 0.300966 0.303997 0.287847 0.392720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C C C -0.034864 -0.032047 -0.044232 -0.237673 0.282769 -0.036524 -0.002703 -0.053981 -0.054173 0.081688 0.131738 0.00000 -2.98141454e-01 5.12391280e-01 5.34180388e-05 1.31693241e+02 3.50831918e-01 1.32582411e+02 -9.61411636e-03 -3.59492970e-03 3.71588059e+01 -7.1850 -0.0041 -0.0040 -0.0037 3.5890 5.4539 57.6513 115.6910 139.2283 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 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 57.6512 115.6889 139.2278 170.4783 185.2407 205.0909 319.8311 335.5327 395.0630 408.6587 462.6759 516.9190 524.5689 601.2704 601.8700 662.0240 735.5074 754.0749 823.7943 877.8764 918.4343 927.0837 980.6096 1035.8680 1097.0373 1102.3045 1159.9648 1249.3343 1316.1333 1382.9604 1409.0737 1429.1584 1565.0997 1596.2886 1646.8502 3179.3445 3186.7158 3196.4542 3535.6646 12.2662 9.8584 11.1315 21.1070 4.6832 4.6972 8.9800 16.9833 8.7471 7.8193 3.6576 5.3038 5.9107 4.6614 1.3260 2.5896 4.4462 11.1064 9.0638 1.4737 1.3901 1.4775 6.4107 3.4292 1.4591 1.6343 2.6745 1.1999 2.4884 11.1489 2.9842 3.6988 7.6424 7.4202 9.2106 1.0932 1.0938 1.0937 1.0643 0.0240 0.0777 0.1271 0.3614 0.0947 0.1164 0.5412 1.1265 0.8044 0.7694 0.4613 0.8350 0.9583 0.9929 0.2830 0.6687 1.4171 3.7210 3.6241 0.6692 0.6909 0.7482 3.6320 2.1680 1.0346 1.1700 2.1202 1.1034 2.5396 12.5632 3.4910 4.4511 11.0297 11.1401 14.7179 6.5105 6.5444 6.5838 7.8389 1.3950 0.0044 0.7657 0.2997 0.2773 0.0128 0.2762 1.2345 12.3818 4.6381 3.9062 0.5950 15.4290 61.6443 161.1518 0.4554 51.1618 107.8216 19.3939 26.1139 4.9884 19.1789 2.1977 196.8953 18.1383 10.1134 148.7033 3.4867 138.6801 2.9362 70.4852 22.1582 147.6400 7.7302 228.5156 4.9603 1.3173 4.1022 55.7899 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.60 0.00 0.00 -0.57 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.53 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 0.24 0.00 0.00 -0.33 0.00 0.00 -0.32 0.00 0.00 -0.33 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 -0.27 0.00 0.00 -0.05 0.00 0.00 0.48 0.24 0.03 0.00 -0.22 -0.01 0.00 -0.29 -0.29 0.00 0.31 -0.26 0.00 -0.01 0.16 0.00 -0.03 0.16 0.00 0.00 0.17 0.00 0.02 0.11 0.00 -0.04 0.10 0.00 -0.01 0.08 0.00 0.02 -0.10 0.00 -0.07 0.18 0.00 0.02 0.19 0.00 -0.01 0.06 0.00 -0.24 -0.54 0.00 0.36 -0.30 0.00 0.33 0.36 0.00 -0.22 -0.01 0.00 -0.25 0.01 0.00 -0.18 -0.02 0.00 -0.17 -0.05 0.00 -0.18 0.00 0.00 -0.17 -0.03 0.00 -0.17 -0.02 0.00 -0.22 -0.03 0.00 -0.21 -0.01 0.00 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