Gaussian 09 GINC-KIMIK2064 CBGUSER 000224585 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.4613999999999 0 1 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15590.inp" -scrdir="/scratch/" chk=000224585.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 6 6 7 8 9 10 12 12 13 13 14 8 9 11 10 18 7 14 7 8 12 9 10 11 11 13 15 14 16 17 1.7062 1.7003 1.706 1.359 0.9977 1.3885 1.3277 1.4263 1.4238 1.433 1.4376 1.3874 1.3765 1.4324 1.3705 1.0925 1.4356 1.0892 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 7 8 5 5 6 1 1 6 2 2 7 4 4 8 3 3 9 6 6 13 12 12 14 5 5 13 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 14 8 12 12 6 9 9 6 10 10 7 11 11 8 11 11 9 10 10 13 15 15 14 16 16 13 17 17 113.3476 118.3203 119.0522 117.5025 123.4454 122.2507 118.1984 119.551 120.3947 119.0324 120.573 119.5586 120.2119 120.2294 116.4913 123.1975 120.3112 121.1776 118.5391 120.2833 119.6219 119.2832 121.0949 119.2251 121.6498 119.1251 123.0795 116.9674 119.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 1 1 6 6 2 2 7 7 4 4 8 8 6 6 15 15 12 12 16 16 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 10 10 7 7 14 14 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 11 6 9 13 17 5 9 5 9 1 10 1 10 13 15 13 15 2 11 2 11 4 11 4 11 3 10 3 10 3 9 3 9 14 16 14 16 5 17 5 17 -179.9921 0.0089 0.001 -179.9995 -0.002 179.9993 179.9994 0.0 0.0007 -179.9987 179.9972 -0.001 -0.0042 179.9976 -0.0016 179.9983 179.9998 -0.0004 0.0063 -179.9952 -179.9943 0.0043 0.0007 179.9997 179.9989 -0.0021 -0.0105 179.9911 179.9909 -0.0075 0.0069 -179.9946 -179.992 0.0064 0.0007 179.9997 -179.9991 -0.0001 0.0012 179.9998 -179.9979 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 5460 NPrTT= 26868 LenC2= 4814 LenP2D= 15819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.34D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01667 0.01699 0.01748 0.01864 0.01875 0.01898 0.01944 0.02005 0.02023 0.02031 0.02066 0.02147 0.02178 0.02234 0.02294 0.14202 0.16000 0.16002 0.16022 0.16976 0.22114 0.23379 0.24913 0.24971 0.25000 0.25000 0.25000 0.25216 0.28660 0.31067 0.33878 0.34524 0.34919 0.35184 0.35797 0.36532 0.38660 0.39712 0.39881 0.41165 0.44245 0.45717 0.46808 0.48195 0.49882 0.52503 0.55065 0.58056 RFO step: Lambda=-1.43687750D-05. 1 2 3 0.00145444 0.00000175 0.00000000 0.00000138 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42268 3.39366 3.43814 2.62202 1.88077 2.61230 2.54291 2.74883 2.69720 2.70990 2.71863 2.64411 2.63302 2.71465 2.63465 2.06648 2.70419 2.06715 2.07115 1.92499 2.06216 2.08669 2.04350 2.15299 2.13828 2.07754 2.06736 2.10342 2.06007 2.11969 2.08114 2.10801 2.09404 2.08538 2.13032 2.06748 2.12359 2.02849 2.13110 2.08881 2.07673 2.11764 2.07808 2.11457 2.09053 2.15555 2.02509 2.10255 -3.14158 0.00002 0.00000 -3.14159 -0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00002 -3.14157 -3.14158 0.00002 -0.00002 3.14157 3.14158 -0.00002 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -0.00080 -0.00014 -0.00174 0.00008 -0.00036 0.00000 0.00047 -0.00034 -0.00006 0.00037 -0.00015 -0.00092 0.00118 -0.00024 -0.00002 -0.00005 -0.00001 0.00000 -0.00004 0.00010 -0.00017 -0.00005 0.00022 -0.00007 0.00017 -0.00010 -0.00032 -0.00015 0.00046 -0.00002 -0.00011 0.00013 -0.00056 0.00103 -0.00046 -0.00067 0.00054 0.00013 -0.00004 0.00010 -0.00006 0.00015 -0.00009 -0.00007 -0.00009 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00021 -0.00041 0.00002 -0.00013 0.00013 -0.00007 -0.00009 0.00012 0.00009 0.00011 0.00008 0.00014 0.00026 0.00002 0.00001 0.00012 0.00003 -0.00001 0.00000 0.00002 0.00011 0.00004 -0.00014 -0.00004 -0.00016 0.00020 0.00016 0.00017 -0.00033 0.00025 -0.00012 -0.00013 -0.00037 0.00003 0.00034 -0.00022 0.00040 -0.00018 0.00002 -0.00001 -0.00001 -0.00006 0.00009 -0.00002 0.00003 0.00006 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 -0.00138 0.00090 -0.00316 0.00056 -0.00105 0.00022 0.00143 -0.00102 -0.00030 0.00059 -0.00035 -0.00186 0.00199 -0.00042 -0.00009 -0.00047 -0.00010 0.00001 -0.00002 0.00041 -0.00092 -0.00029 0.00121 -0.00008 0.00096 -0.00088 -0.00173 -0.00097 0.00270 -0.00110 0.00033 0.00077 -0.00080 0.00346 -0.00266 -0.00146 0.00047 0.00099 -0.00021 0.00058 -0.00037 0.00078 -0.00057 -0.00021 -0.00061 0.00000 0.00061 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00090 -0.00160 0.00049 -0.00314 0.00043 -0.00092 0.00015 0.00134 -0.00090 -0.00022 0.00070 -0.00026 -0.00172 0.00225 -0.00040 -0.00008 -0.00034 -0.00007 0.00001 -0.00001 0.00043 -0.00081 -0.00026 0.00107 -0.00012 0.00080 -0.00068 -0.00157 -0.00080 0.00237 -0.00085 0.00022 0.00064 -0.00118 0.00350 -0.00232 -0.00167 0.00087 0.00081 -0.00019 0.00057 -0.00038 0.00072 -0.00048 -0.00024 -0.00058 0.00006 0.00052 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 3.42358 3.39206 3.43863 2.61889 1.88120 2.61138 2.54306 2.75016 2.69630 2.70968 2.71933 2.64385 2.63130 2.71690 2.63425 2.06640 2.70385 2.06708 2.07116 1.92497 2.06258 2.08588 2.04325 2.15406 2.13816 2.07834 2.06668 2.10185 2.05928 2.12206 2.08028 2.10823 2.09467 2.08420 2.13382 2.06516 2.12192 2.02935 2.13191 2.08862 2.07730 2.11726 2.07880 2.11409 2.09030 2.15497 2.02515 2.10307 -3.14158 0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001743 0.000326 0.007861 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122507e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 6 6 6 7 8 9 10 12 12 13 13 14 8 9 11 10 18 7 14 7 8 12 9 10 11 11 13 15 14 16 17 1.8112 1.7958 1.8194 1.3875 0.9953 1.3824 1.3457 1.4546 1.4273 1.434 1.4386 1.3992 1.3933 1.4365 1.3942 1.0935 1.431 1.0939 1.096 -DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0017|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 7 7 7 8 5 5 6 1 1 6 2 2 7 4 4 8 3 3 9 6 6 13 12 12 14 5 5 13 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 18 14 8 12 12 6 9 9 6 10 10 7 11 11 8 11 11 9 10 10 13 15 15 14 16 16 13 17 17 110.2937 118.1528 119.5586 117.0839 123.3575 122.5145 119.0344 118.4511 120.5171 118.0335 121.4494 119.2403 120.7803 119.9794 119.4833 122.0585 118.4581 121.673 116.2237 122.1033 119.68 118.9881 121.3319 119.0651 121.1561 119.7788 123.5037 116.029 120.4672 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 18 18 14 14 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 1 1 6 6 2 2 7 7 4 4 8 8 6 6 15 15 12 12 16 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 10 10 7 7 14 14 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 8 11 6 9 13 17 5 9 5 9 1 10 1 10 13 15 13 15 2 11 2 11 4 11 4 11 3 10 3 10 3 9 3 9 14 16 14 16 5 17 5 -179.9991 0.0009 0.0001 180.0004 -0.0004 180.0001 179.9999 -0.0004 0.0001 -180.0002 -179.9997 0.0004 0.0001 -179.9999 0.0 -180.0 180.0002 0.0002 -0.0009 179.9994 179.9994 -0.0003 0.0004 -179.9996 -179.9997 0.0003 0.0012 -179.9987 -179.9991 0.001 -0.001 179.999 179.9991 -0.001 -0.0003 -180.0 -180.0003 0.0 0.0005 -180.0 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.4613999999999 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.232930 0.000000 5.359285 3.115270 0.000000 2.835107 5.127713 3.013320 0.000000 5.184540 2.943616 5.112903 5.568595 0.000000 2.719649 4.034503 4.539920 3.653889 2.464905 0.000000 4.033493 2.714725 4.024963 4.180353 1.388454 1.426321 0.000000 1.706220 4.527092 3.994976 2.335417 3.744685 1.423768 2.456378 0.000000 4.532629 1.700338 2.690059 3.694604 2.425080 2.474637 1.437637 2.826756 0.000000 2.670930 4.006562 2.701323 1.359046 4.210388 2.441640 2.822582 1.387438 2.436159 0.000000 4.009783 2.672304 1.706002 2.455702 3.686205 2.834560 2.440081 2.445966 1.376458 1.432391 0.000000 3.089175 5.156254 5.972006 4.851251 2.830629 1.432996 2.444498 2.515856 3.765983 3.772984 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0.11530 -0.18938 -0.05944 -0.00269 -0.13468 -0.67168 0.00000 -0.01301 -0.01374 0.00000 0.00001 0.00285 -0.00686 0.02705 -0.00985 0.01284 -0.00826 -0.01364 -0.00412 -0.00249 -0.00375 0.00261 -0.00232 0.00156 0.00881 0.00259 -0.00378 0.00252 -0.03355 0.00257 -0.00141 -0.00281 0.00006 0.00004 0.00003 0.00024 0.00013 -0.00099 -0.00056 0.00024 0.00134 -0.00002 0.00008 0.00015 0.00013 0.00028 0.00193 0.00123 0.00079 -0.00033 -0.00166 0.00000 0.00034 0.00007 0.00000 -0.00044 0.00000 -0.00018 0.00432 -0.00398 0.00546 -0.01177 -0.00312 0.00591 0.00912 -0.02618 -0.02216 -0.05243 0.00296 -0.03491 -0.08385 -0.01943 0.03787 0.04326 -0.02564 0.01213 -0.00002 0.01121 -0.03717 -0.00001 -0.02498 0.00000 0.00144 0.09394 0.00004 -0.00001 -0.06405 -0.00503 0.00000 -0.02177 0.00001 0.00002 0.01758 0.00001 0.00000 -0.00004 0.00024 0.11914 0.63236 -0.00059 -1.21905 0.04353 0.37427 -0.00002 0.10393 0.10660 0.83888 -0.33853 -0.10908 -0.31023 0.19022 0.40358 -0.07439 -0.00006 -0.13634 0.00003 -0.28774 -0.30557 0.00004 -0.16949 0.12337 0.00001 -0.18171 0.11853 -0.00022 -0.24126 0.19904 0.04434 0.00005 -0.13436 -0.21794 -0.00008 -0.15588 -0.00002 -0.03896 -0.19668 0.15311 0.01311 0.21410 -0.00006 -0.08000 -0.21955 0.05930 0.14181 -0.00003 -0.04988 0.14021 -0.00125 0.19741 0.08462 -0.00004 0.53769 -0.00012 0.04877 -0.00030 -1.07186 0.00927 0.86779 -0.06541 -1.01607 -0.85903 -0.40674 -0.94790 -0.16756 0.29046 -0.27703 0.60768 0.87039 0.31598 -0.12339 0.09273 -0.07949 0.52193 -0.02101 -0.22265 -0.13384 0.03654 0.48622 0.00003 0.12692 0.00706 -0.00001 -0.00006 -0.02791 0.00205 0.08141 0.11736 -0.15723 -0.04816 0.04087 -0.00159 -0.01632 0.02827 0.00421 -0.03950 0.00291 -0.06222 0.00755 0.02203 -0.00785 0.00489 -0.03257 -0.00896 0.00838 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22404 0.97455 1.00927 1.09307 0.91442 1.80413 1.78254 1.80223 0.22643 0.22836 0.22738 0.94986 0.67338 0.91677 0.90774 0.50331 0.94574 0.74382 1.22403 0.97468 1.00905 1.09756 0.90568 1.80475 1.78214 1.80184 0.22632 0.22840 0.22734 0.95921 0.66845 0.91256 0.90084 0.49155 0.93578 0.74382 1.22403 0.97466 1.00935 1.09139 0.92525 1.78734 1.79871 1.80272 0.22788 0.22697 0.22733 0.73542 0.87950 0.92345 0.58344 0.81746 0.95023 1.13225 0.85947 0.94772 0.88677 0.98701 1.18345 1.30464 0.18982 0.38443 0.51219 1.15975 0.83028 0.89019 0.74074 0.92919 1.17279 0.82568 -0.11218 0.26572 0.27907 1.17429 0.81385 0.75533 0.37483 0.92253 0.91530 0.79503 -0.22799 -0.48119 0.20435 1.17429 0.81383 0.75634 0.38145 0.88166 0.90321 0.82018 -0.01555 0.05928 0.21089 1.17421 0.81388 0.73144 0.73253 0.94878 0.80204 0.89246 0.41247 -0.04550 0.27916 1.17429 0.81383 0.74086 0.66075 0.95109 0.81725 0.85147 0.18014 -0.07389 0.23913 1.17432 0.81391 0.77007 0.21726 0.83828 0.89011 0.84486 -0.07860 -0.23980 0.16990 1.17422 0.81393 0.73200 0.67516 0.83998 0.90084 0.90225 0.00502 0.09882 0.27409 1.17436 0.81402 0.75766 0.51407 0.91831 0.96492 0.74197 -0.00638 0.20793 0.22689 1.17438 0.81411 0.75734 0.51161 0.95332 0.91843 0.75309 0.09533 -0.03968 0.23746 1.17441 0.81415 0.77089 0.50473 0.91751 0.92360 0.74679 0.14395 0.16375 0.21506 0.51222 0.21574 0.51531 0.24744 0.51514 0.23690 0.46938 0.15997 0.1224 -1.2860 -0.0001 1.2918 -81.4638 -107.7033 -101.7772 -6.1015 0.0004 0.0008 15.5176 -10.7218 -4.7958 -6.1015 0.0004 0.0008 81.6364 -33.3627 -0.0115 38.8863 -15.1642 -0.0060 23.1859 -8.0651 -0.0043 -0.0025 -2020.3875 -2159.9498 -107.3752 108.3783 0.0736 42.1950 0.0627 0.0925 0.0670 -778.6610 -447.0436 -389.2300 0.0250 0.0353 36.1843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.4613999999999 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.450753 0.000000 5.511707 3.267664 0.000000 2.959268 5.247034 3.011701 0.000000 5.305772 3.008195 5.242368 5.645350 0.000000 2.818346 4.141572 4.646490 3.724720 2.487677 0.000000 4.168437 2.796202 4.149600 4.263270 1.382371 1.454616 0.000000 1.811207 4.640024 4.079758 2.407068 3.770274 1.427296 2.490278 0.000000 4.655059 1.795845 2.813123 3.747018 2.431261 2.485863 1.438638 2.844196 0.000000 2.760500 4.132400 2.771925 1.387515 4.257835 2.465536 2.875797 1.399201 2.476381 0.000000 4.099164 2.779828 1.819385 2.470780 3.702344 2.828781 2.452411 2.436593 1.393335 1.436532 0.000000 3.156418 5.257500 6.080084 4.925887 2.852721 1.434017 2.464092 2.518819 3.776274 3.794321 4.261640 0.000000 4.549361 5.343959 6.855015 6.151819 2.446297 2.445428 2.787900 3.773570 4.226520 4.910212 5.064417 1.394197 0.000000 5.428416 4.348816 6.452523 6.409921 1.345650 2.799443 2.340317 4.224685 3.653562 5.052500 4.792537 2.435153 1.430995 0.000000 2.696959 6.249287 6.697248 5.059916 3.946242 2.184526 3.459348 2.758868 4.663223 4.151519 4.913121 1.093533 2.173745 3.440725 0.000000 5.170938 6.382362 7.940595 7.088202 3.416662 3.448339 3.880562 4.683414 5.319153 5.904279 6.142519 2.172199 1.093886 2.190708 2.528775 0.000000 6.498544 4.865237 7.317460 7.479221 2.075187 3.895246 3.316746 5.319810 4.505498 6.110847 5.741885 3.431743 2.199876 1.096006 4.356794 2.530006 0.000000 3.954239 5.142467 2.392166 0.995261 6.063320 4.432562 4.707410 3.239109 3.898965 1.968161 2.511304 5.730576 6.877818 6.973351 5.964858 7.863033 8.007726 0.000000 0.5615200 0.4745015 0.2571781 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 26868 LenC2= 4796 LenP2D= 15694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1854.44340657417 -1854.47311492283 -0.029708348661 -1854.58674409012 -0.113629167282 -1854.59115714321 -0.004413053092 -1854.61676729174 -0.025610148529 -1854.61733229073 -0.000564998990 -1854.61749672160 -0.000164430875 -1854.61751186133 -0.000015139731 -1854.61751296023 -0.000001098891 -1854.61751331979 -0.000000359567 -1854.61742026841 0.000093051383 -1854.61742062103 -0.000000352624 -1854.61742060115 0.000000019887 -1854.61742062702 -0.000000025875 -1854.61742062745 -0.000000000430 -1854.61742062761 -0.000000000162 -1854.61742062764 -0.000000000027 -1854.61742062769 -0.000000000046 -1854.61742063 18 1.849408776414e+03 -6.721806730263e+03 1.849724329208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 402653184 MDV= 291858902 LenX= 291858902 LenY= 291828877 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81370015e-02 -5.05948241e-01 -3.44077308e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.001216696 -0.050751849 0.000002474 0.002277249 0.049275534 -0.000004782 -0.049391265 0.020795133 0.000003981 -0.028258356 -0.008354476 0.000001294 -0.012664775 0.007573434 -0.000003842 -0.001234452 -0.008362497 0.000005551 0.005132509 0.014197598 -0.000003098 0.011636460 0.038553855 -0.000006145 0.015831140 -0.031519038 0.000003905 0.006373410 0.007746662 0.000002242 0.030119897 -0.029885322 -0.000004416 -0.013184687 -0.011451551 0.000000849 0.015799878 0.012334014 -0.000002021 0.012549473 -0.007016389 0.000002141 -0.000490509 -0.000758720 -0.000000192 0.002947157 -0.001798578 -0.000000469 -0.001287936 -0.000052260 0.000000262 0.005061501 -0.000525552 0.000002266 0.050751849 0.016660270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1854.63431457125 -1854.63441336863 -0.000098797380 -1854.63439339234 0.000019976293 -1854.63442034461 -0.000026952277 -1854.63442145526 -0.000001110651 -1854.63433736308 0.000084092183 -1854.63433755053 -0.000000187446 -1854.63433720639 0.000000344141 -1854.63433767921 -0.000000472820 -1854.63433769248 -0.000000013271 -1854.63433769311 -0.000000000635 -1854.63433769316 -0.000000000051 -1854.63433769316 0.000000000003 -1854.63433769315 0.000000000015 -1854.63433769 14 1.848555618388e+03 -6.671169673065e+03 1.824843522194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 402653184 MDV= 291858902 LenX= 291858902 LenY= 291828877 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.11287 0.00002 0.58731 0.00001 0.18352 -0.00002 -0.85022 0.26544 0.85554 0.04930 0.78826 0.75678 -0.48142 -1.19150 -0.41119 0.21660 0.31857 0.33257 -1.28074 0.00070 0.38156 0.06586 -0.06798 -0.49255 -0.10269 -0.23234 -0.12870 0.05220 0.44761 0.00000 -0.12981 0.00001 -0.03433 0.00001 -0.03037 -0.00888 0.07738 0.14440 -0.19411 -0.02983 0.07108 -0.00360 -0.01729 0.02872 0.01330 -0.03813 0.00671 -0.05392 0.00278 0.02195 -0.00575 -0.00292 -0.03983 -0.00541 0.01482 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97494 1.00961 1.09454 0.92164 1.80381 1.78089 1.80248 0.22681 0.22905 0.22765 0.94146 0.64489 0.91650 0.93241 0.54461 0.96400 0.74385 1.22399 0.97507 1.00932 1.09959 0.91215 1.80455 1.78031 1.80218 0.22663 0.22905 0.22757 0.95297 0.63820 0.91375 0.92381 0.52738 0.95328 0.74385 1.22399 0.97508 1.00962 1.09372 0.93044 1.78537 1.79862 1.80300 0.22854 0.22738 0.22760 0.70360 0.87317 0.92337 0.61522 0.85628 0.96904 1.13231 0.85941 0.95201 0.89507 0.97655 1.17312 1.30447 0.19696 0.37767 0.51354 1.15979 0.83025 0.89258 0.75146 0.92350 1.16528 0.82606 -0.10792 0.26164 0.27916 1.17432 0.81387 0.75562 0.39221 0.92118 0.90348 0.79315 -0.21691 -0.44383 0.21001 1.17432 0.81384 0.75753 0.39014 0.88382 0.89250 0.81724 -0.02358 0.08205 0.21439 1.17435 0.81389 0.72730 0.78155 0.93542 0.75850 0.87844 0.33270 -0.03190 0.27235 1.17443 0.81386 0.73659 0.71818 0.93554 0.78154 0.83698 0.14120 -0.06666 0.23628 1.17437 0.81395 0.76883 0.25569 0.83471 0.88128 0.83772 -0.07577 -0.22481 0.17976 1.17438 0.81394 0.72940 0.72469 0.79774 0.87951 0.88837 0.01283 0.01533 0.27211 1.17439 0.81404 0.75826 0.53051 0.91066 0.96318 0.73512 -0.00270 0.20322 0.22608 1.17440 0.81413 0.75761 0.51733 0.94715 0.91565 0.74913 0.09546 -0.04015 0.23920 1.17443 0.81415 0.77184 0.50470 0.91238 0.92385 0.74337 0.14011 0.15879 0.21668 0.51080 0.21380 0.51249 0.25011 0.51511 0.23325 0.47178 0.16220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O N C C C C C C C C C H H H H 0.016873 0.056343 0.012113 -0.381106 0.018208 0.696895 -0.002253 -0.642614 -0.307925 0.554294 -0.308304 -0.312766 -0.169912 -0.360311 0.275401 0.237402 0.251637 0.366025 0.00000 3.50532794e-01 -4.80081902e-01 2.23444673e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8910 -1.2202 0.0000 1.5109 -82.2505 -109.0504 -102.4233 -6.4343 -0.0006 0.0009 15.6576 -11.1424 -4.5153 -6.4343 -0.0006 0.0009 95.2862 -31.0032 -0.0107 43.1565 -12.8632 -0.0043 25.0026 -7.6519 -0.0043 -0.0013 -2105.9028 -2268.7404 -108.4735 100.0833 0.0349 43.4648 0.0739 0.0652 0.0755 -816.8719 -463.9643 -409.9533 0.0245 0.0263 37.4046 0 -1854.6343377 6.471E-9 6.087E-4 11.6410542,-8.2840681,-3.3569861,-4.7837599,-0.0004489,0.0006636 C01 [X(C9H4Cl3N1O1)] 0.3505328 -0.4800819 0.0000022 @ 0.000062036 -0.000015440 0.000000046 -0.000025663 -0.000807825 -0.000000341 0.000279632 0.000235788 0.000000298 0.001866537 0.000307614 -0.000000569 -0.000282778 -0.000373000 -0.000000219 -0.000015346 -0.001079334 0.000000356 0.000589541 0.000734338 -0.000000422 -0.000001227 0.000798208 -0.000000083 -0.001286383 0.000540629 0.000000181 -0.002173261 -0.001818870 -0.000000039 0.001014600 0.001223133 0.000000199 0.000145149 0.000107051 0.000000055 -0.000375778 -0.000003805 -0.000000571 0.000198310 0.000033535 0.000001037 0.000083109 0.000028848 0.000000144 -0.000007596 0.000009012 -0.000000010 -0.000021026 0.000027690 -0.000000190 -0.000049857 0.000052430 0.000000129 244.4613999999999 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000224585 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H4Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.4613999999999 0 1 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23402.inp" -scrdir="/scratch/" chk=000224585-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 000224585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002214 0.000604 0.007776 0.001969 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.538670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.1361684921 172 388 172 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.4613999999999 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.450753 0.000000 5.511707 3.267664 0.000000 2.959268 5.247034 3.011701 0.000000 5.305772 3.008196 5.242369 5.645351 0.000000 2.818346 4.141573 4.646490 3.724720 2.487677 0.000000 4.168436 2.796203 4.149600 4.263270 1.382371 1.454616 0.000000 1.811207 4.640024 4.079758 2.407068 3.770274 1.427296 2.490277 0.000000 4.655058 1.795846 2.813123 3.747017 2.431261 2.485863 1.438638 2.844195 0.000000 2.760500 4.132400 2.771925 1.387516 4.257835 2.465535 2.875796 1.399201 2.476381 0.000000 4.099164 2.779829 1.819385 2.470780 3.702345 2.828781 2.452411 2.436592 1.393335 1.436532 0.000000 3.156417 5.257500 6.080083 4.925887 2.852722 1.434016 2.464092 2.518819 3.776274 3.794321 4.261640 0.000000 4.549360 5.343960 6.855016 6.151820 2.446298 2.445429 2.787901 3.773571 4.226521 4.910212 5.064418 1.394197 0.000000 5.428416 4.348816 6.452523 6.409921 1.345650 2.799444 2.340318 4.224685 3.653562 5.052500 4.792537 2.435153 1.430996 0.000000 2.696959 6.249288 6.697248 5.059916 3.946242 2.184526 3.459347 2.758868 4.663223 4.151519 4.913121 1.093533 2.173745 3.440725 0.000000 5.170938 6.382363 7.940594 7.088202 3.416662 3.448339 3.880562 4.683414 5.319152 5.904279 6.142519 2.172199 1.093885 2.190708 2.528774 0.000000 6.498544 4.865238 7.317460 7.479221 2.075187 3.895247 3.316747 5.319810 4.505499 6.110847 5.741885 3.431743 2.199876 1.096006 4.356793 2.530005 0.000000 3.954239 5.142467 2.392166 0.995261 6.063320 4.432562 4.707410 3.239109 3.898965 1.968161 2.511304 5.730575 6.877818 6.973351 5.964858 7.863033 8.007727 0.000000 C9H4Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.4613999999999 AuxInfo=1/0/N:13,12,14,6,8,9,11,7,10,1,2,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2/rA:18ClClClON2C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5s6;s1s6;s2s7;s4s8;s3s9s10;s6;s12;s5s13;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;; 0.5615200 0.4745014 0.2571781 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= 5460 NPrTT= 26868 LenC2= 4796 LenP2D= 15694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1854.47332134174 -1854.38876274770 0.084558594041 -1854.50274713708 -0.113984389385 -1854.45823796278 0.044509174304 -1854.62613190421 -0.167893941433 -1854.63093720164 -0.004805297426 -1854.63362748137 -0.002690279737 -1854.63405897448 -0.000431493101 -1854.63408608844 -0.000027113963 -1854.63409317820 -0.000007089763 -1854.63409385809 -0.000000679890 -1854.63430851498 -0.000214656891 -1854.63430874005 -0.000000225066 -1854.63430853932 0.000000200729 -1854.63430879379 -0.000000254474 -1854.63430879689 -0.000000003094 -1854.63430879707 -0.000000000182 -1854.63430879716 -0.000000000093 -1854.63430879716 0.000000000004 -1854.63430880 19 1.848555787606e+03 -6.671170202431e+03 1.824843937536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 939524096 MDV= 828729538 LenX= 828729538 LenY= 828699513 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= 14878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279384. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.20D-14 1.75D-09 XBig12= 5.63D+02 1.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.20D-14 1.75D-09 XBig12= 1.35D+02 1.75D+00. 54 vectors produced by pass 2 Test12= 1.20D-14 1.75D-09 XBig12= 1.33D+00 2.02D-01. 54 vectors produced by pass 3 Test12= 1.20D-14 1.75D-09 XBig12= 2.32D-03 4.81D-03. 53 vectors produced by pass 4 Test12= 1.20D-14 1.75D-09 XBig12= 1.11D-06 1.54D-04. 19 vectors produced by pass 5 Test12= 1.20D-14 1.75D-09 XBig12= 1.18D-10 1.37D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.75D-09 XBig12= 2.12D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 290 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.779 -13.326 179.505 0.002 -0.012 48.934 417.270 -29.274 402.848 0.004 -0.031 71.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT773.400S Sat Dec 2 05:58:54 2017 -100.74837 -100.72341 -100.72165 -18.82593 -14.02179 -10.01819 -10.00656 -9.99818 -9.99023 -9.97924 -9.96226 -9.95822 -9.94417 -9.93795 -9.22706 -9.20216 -9.20036 -7.05294 -7.03913 -7.03858 -7.02832 -7.02689 -7.01412 -7.01350 -7.01248 -7.01112 -1.01177 -0.89559 -0.85002 -0.82415 -0.80021 -0.76616 -0.75016 -0.71060 -0.67934 -0.61483 -0.60731 -0.56165 -0.54369 -0.50765 -0.49335 -0.46062 -0.43336 -0.42774 -0.42213 -0.41848 -0.39633 -0.37856 -0.37637 -0.36031 -0.35415 -0.34341 -0.32131 -0.31765 -0.31566 -0.28515 -0.28306 -0.27818 -0.27806 -0.24303 -0.22416 -0.21711 -0.11088 -0.07887 -0.07500 -0.04448 -0.03027 0.00406 0.01409 0.03224 0.09762 0.10128 0.11592 0.12926 0.13868 0.16160 0.18106 0.19576 0.20098 0.21225 0.22725 0.23445 0.25915 0.26666 0.28641 0.29695 0.30136 0.30271 0.32128 0.33252 0.33480 0.34320 0.34324 0.36042 0.36640 0.38047 0.39039 0.39252 0.39900 0.41327 0.41853 0.42829 0.43897 0.46429 0.47873 0.49647 0.52999 0.54888 0.55715 0.56923 0.58044 0.59394 0.60885 0.62631 0.64305 0.64511 0.64820 0.66925 0.68733 0.70458 0.71201 0.72725 0.74896 0.75767 0.76475 0.80102 0.82367 0.85440 0.88114 0.91435 0.93396 0.97261 0.98071 0.99964 1.01286 1.05222 1.09269 1.09655 1.11821 1.13828 1.20420 1.21874 1.26455 1.38175 1.45022 1.71381 5.82857 5.84180 5.86471 5.86549 5.87339 5.89652 5.90061 5.92263 5.95257 8.73755 8.84703 8.90544 22.19992 22.43095 22.50798 22.53488 22.56611 22.62131 22.67723 22.69857 22.75945 31.52213 41.49010 217.63329 217.75696 217.82134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O N C C C C C C C C C H H H H 0.016946 0.056408 0.012047 -0.381102 0.018218 0.697073 -0.002145 -0.642835 -0.308134 0.554218 -0.308072 -0.312813 -0.169936 -0.360344 0.275383 0.237424 0.251635 0.366027 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 Cl Cl Cl O N C C C C C C C C C 0.016946 0.056408 0.012047 -0.015075 0.018218 0.697073 -0.002145 -0.642835 -0.308134 0.554218 -0.308072 -0.037429 0.067488 -0.108708 0.00000 5.66625240e-01 1.79742539e-01 -1.99226890e-06 1.98778932e+02 -1.33259873e+01 1.79504534e+02 1.51691566e-03 -1.20795511e-02 4.89340996e+01 -9.4247 -5.1386 -0.0040 -0.0034 -0.0034 5.8381 65.6074 94.4919 122.4736 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 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 65.6043 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