Gaussian 09 GINC-KIMIK2062 CBGUSER 000030900 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.07339999999988 0 1 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23845.inp" -scrdir="/scratch/" chk=000030900.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 000030900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 8 14 7 11 11 6 11 17 8 15 16 9 10 18 19 12 20 13 21 14 22 14 23 1.781 1.7207 1.7822 1.7629 1.2244 1.4447 1.3771 1.0155 1.5194 1.0954 1.0954 1.3948 1.3949 1.0943 1.0937 1.3949 1.0872 1.3948 1.0873 1.395 1.087 1.395 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 11 5 5 5 8 8 15 3 3 9 1 1 1 6 6 18 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 2 2 12 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 17 17 8 15 16 15 16 16 9 10 10 6 18 19 18 19 19 12 20 20 13 21 21 4 5 5 14 22 22 14 23 23 12 13 13 101.5108 123.576 118.2086 118.2139 112.5909 107.237 108.7763 110.7334 109.517 107.8425 119.9961 120.0008 120.0031 111.3333 107.3205 107.7066 111.176 110.594 108.566 119.9982 121.0455 118.9563 120.004 121.0428 118.9532 123.2457 109.912 126.8422 120.0042 119.197 120.7988 119.9971 119.208 120.7948 120.0012 120.0054 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 11 11 7 7 11 11 11 17 17 17 6 6 17 17 5 5 5 15 15 15 16 16 16 3 3 10 10 3 3 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 11 11 6 6 6 6 6 6 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 4 5 8 15 16 8 15 16 3 4 3 4 1 18 19 1 18 19 1 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 12 90.0034 -89.9886 -0.1382 179.9969 90.0045 -147.9521 -31.5722 -89.544 32.4994 148.8793 179.8574 -0.0014 -0.5941 179.547 60.1933 -59.4145 179.8999 -59.8513 -179.459 59.8553 -178.6518 61.7405 -58.9452 -179.9837 -0.0206 0.0083 179.9714 179.992 0.0313 0.0 -179.9607 -0.0163 179.987 -179.9802 0.0231 -0.0003 -179.9907 179.9612 -0.0292 -179.9765 0.016 0.0202 -179.9873 179.9848 -0.0078 -0.0249 179.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 31693 LenC2= 5512 LenP2D= 17413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.80D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00508 0.00582 0.00791 0.01351 0.01919 0.02016 0.02114 0.02152 0.02156 0.02156 0.02162 0.02167 0.02180 0.02200 0.04430 0.04793 0.05616 0.05870 0.06321 0.09549 0.12718 0.12979 0.14281 0.15730 0.16000 0.16003 0.16012 0.16073 0.16149 0.17666 0.21445 0.21996 0.22290 0.22949 0.23494 0.23967 0.24697 0.25015 0.25850 0.26370 0.27598 0.30488 0.31252 0.34192 0.34250 0.34355 0.34396 0.34588 0.35135 0.35170 0.35285 0.35696 0.39377 0.42355 0.42707 0.45181 0.46388 0.46521 0.46571 0.48116 0.50416 0.87219 RFO step: Lambda=-3.65013048D-08. 1 2 3 0.00231491 0.00000272 0.00000000 0.00000173 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.58962 3.44720 3.47269 3.59490 2.36725 2.77786 2.60073 1.93406 2.88874 2.09021 2.08931 2.67177 2.67278 2.07709 2.07839 2.66996 2.06411 2.67102 2.06804 2.66151 2.06637 2.66123 2.06651 1.76479 2.13012 2.05503 2.09581 1.96452 1.92098 1.87039 1.91776 1.90017 1.88783 2.11990 2.05820 2.10391 1.91673 1.83983 1.83719 1.96551 1.95213 1.94439 2.09000 2.10119 2.09192 2.09462 2.09745 2.09111 2.16888 1.91943 2.19435 2.07668 2.10172 2.10476 2.07146 2.10494 2.10674 2.07734 2.07630 2.12954 0.96753 -2.22564 -0.28692 2.88809 2.04430 -2.09322 -0.04422 -1.02570 1.11998 -3.11421 3.07434 -0.03323 -0.14048 3.03512 1.09921 -0.94532 3.13231 -1.04826 -3.09279 0.98483 -3.11282 1.12584 -1.07973 3.09492 -0.06068 0.00624 3.13383 -3.08088 0.06549 0.00963 -3.12718 -0.01572 3.13283 3.13980 0.00517 -0.01552 3.13682 3.12130 -0.00954 -3.13131 0.00976 0.00332 -3.13880 -3.13622 0.00590 -0.00539 3.13673 -0.00007 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 0.00003 0.00011 -0.00007 0.00007 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00007 0.00014 -0.00010 0.00001 -0.00011 0.00013 -0.00011 -0.00011 0.00015 0.00005 0.00017 -0.00019 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00007 0.00006 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00054 -0.00080 0.00011 0.00028 0.00357 0.00345 0.00352 0.00274 0.00263 0.00270 -0.00032 -0.00014 0.00053 0.00071 -0.00017 -0.00019 -0.00021 -0.00019 -0.00021 -0.00023 -0.00027 -0.00030 -0.00031 -0.00015 -0.00014 0.00013 0.00014 0.00022 0.00012 -0.00004 -0.00014 -0.00012 0.00002 -0.00013 0.00001 -0.00005 -0.00007 0.00005 0.00002 0.00018 0.00004 0.00004 -0.00010 -0.00009 0.00005 -0.00007 0.00008 -0.00022 0.00000 0.00003 0.00018 -0.00003 0.00001 -0.00005 -0.00001 0.00008 0.00001 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00007 -0.00007 -0.00001 0.00001 -0.00007 -0.00003 0.00003 0.00005 0.00000 0.00003 -0.00006 0.00004 0.00007 -0.00001 0.00011 -0.00004 0.00000 -0.00011 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00009 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00019 -0.00011 0.00016 0.00011 -0.00004 -0.00004 -0.00010 0.00007 0.00008 0.00002 0.00009 0.00005 -0.00003 -0.00008 -0.00028 -0.00029 -0.00010 -0.00022 -0.00023 -0.00005 -0.00027 -0.00028 -0.00010 -0.00001 0.00002 -0.00010 -0.00006 -0.00010 0.00001 -0.00001 0.00009 0.00014 0.00000 0.00011 -0.00004 0.00008 0.00008 -0.00003 -0.00002 -0.00020 -0.00008 -0.00006 0.00007 0.00010 -0.00003 0.00009 -0.00004 -0.00030 0.00003 0.00014 0.00010 0.00004 0.00003 -0.00003 0.00000 0.00006 0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00016 0.00022 -0.00017 0.00000 -0.00010 0.00007 -0.00014 -0.00008 0.00020 0.00005 0.00019 -0.00025 0.00005 0.00004 0.00003 0.00012 -0.00005 -0.00007 -0.00005 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00011 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00073 -0.00091 0.00027 0.00040 0.00353 0.00341 0.00343 0.00282 0.00270 0.00272 -0.00022 -0.00009 0.00050 0.00063 -0.00045 -0.00048 -0.00031 -0.00041 -0.00045 -0.00028 -0.00055 -0.00058 -0.00041 -0.00016 -0.00012 0.00003 0.00007 0.00012 0.00012 -0.00005 -0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00004 3.58932 3.44723 3.47283 3.59500 2.36729 2.77790 2.60070 1.93406 2.88881 2.09024 2.08926 2.67174 2.67279 2.07709 2.07840 2.66996 2.06409 2.67102 2.06803 2.66151 2.06638 2.66123 2.06651 1.76495 2.13034 2.05486 2.09581 1.96443 1.92104 1.87025 1.91768 1.90037 1.88788 2.12010 2.05795 2.10396 1.91677 1.83986 1.83731 1.96546 1.95206 1.94434 2.08995 2.10120 2.09196 2.09461 2.09745 2.09112 2.16881 1.91938 2.19446 2.07670 2.10173 2.10473 2.07143 2.10496 2.10675 2.07732 2.07630 2.12956 0.96679 -2.22655 -0.28664 2.88849 2.04782 -2.08981 -0.04079 -1.02288 1.12268 -3.11149 3.07412 -0.03332 -0.13999 3.03575 1.09876 -0.94580 3.13199 -1.04867 -3.09324 0.98455 -3.11337 1.12526 -1.08014 3.09476 -0.06080 0.00627 3.13390 -3.08076 0.06562 0.00958 -3.12723 -0.01571 3.13284 3.13978 0.00514 -0.01550 3.13683 3.12133 -0.00953 -3.13133 0.00972 0.00329 -3.13884 -3.13621 0.00592 -0.00536 3.13676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.009182 0.002315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.170623e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 8 14 7 11 11 6 11 17 8 15 16 9 10 18 19 12 20 13 21 14 22 14 23 1.8995 1.8242 1.8377 1.9023 1.2527 1.47 1.3762 1.0235 1.5287 1.1061 1.1056 1.4138 1.4144 1.0991 1.0998 1.4129 1.0923 1.4134 1.0944 1.4084 1.0935 1.4083 1.0936 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 11 5 5 5 8 8 15 3 3 9 1 1 1 6 6 18 7 7 12 7 7 13 3 3 4 9 9 14 10 10 14 2 2 12 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 11 17 17 8 15 16 15 16 16 9 10 10 6 18 19 18 19 19 12 20 20 13 21 21 4 5 5 14 22 22 14 23 23 12 13 13 101.1153 122.047 117.7446 120.081 112.559 110.0639 107.1653 109.8794 108.872 108.1647 121.4616 117.9264 120.5453 109.8203 105.4142 105.2633 112.6153 111.849 111.4053 119.7479 120.3893 119.858 120.0131 120.1748 119.8116 124.2675 109.9751 125.7268 118.985 120.42 120.5938 118.6856 120.6039 120.7075 119.0231 118.9633 122.0136 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 7 7 11 11 11 17 17 17 6 6 17 17 5 5 5 15 15 15 16 16 16 3 3 10 10 3 3 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 11 11 6 6 6 6 6 6 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 4 5 8 15 16 8 15 16 3 4 3 4 1 18 19 1 18 19 1 18 19 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 2 13 2 13 2 12 2 55.4352 -127.5198 -16.4391 165.4754 117.1295 -119.9325 -2.5337 -58.768 64.17 -178.4312 176.147 -1.9041 -8.0491 173.8998 62.9802 -54.1626 179.4679 -60.0611 -177.2038 56.4266 -178.3514 64.5058 -61.8637 177.326 -3.4765 0.3577 179.5552 -176.5216 3.7525 0.5517 -179.1742 -0.9007 179.4979 179.8975 0.2961 -0.8895 179.7266 178.8374 -0.5465 -179.4107 0.5593 0.19 -179.84 -179.6919 0.3381 -0.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.07339999999988 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.568778 0.000000 5.101580 6.292766 0.000000 4.780114 6.329046 2.640740 0.000000 3.121278 8.235812 2.580250 2.327518 0.000000 2.729367 9.208685 3.986844 2.918793 1.444706 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0.11479 0.02264 0.01190 0.30818 -0.24704 -0.79313 0.09878 -0.06053 0.08055 -0.15652 -0.02110 0.01993 0.75014 -0.78156 -0.40990 -0.13002 0.20091 0.04621 -0.15062 0.38713 -0.68542 -0.73423 0.36058 0.06346 -0.08130 2.05898 0.84316 0.38494 -1.55767 1.23918 -0.62407 -0.58291 -0.85034 -0.41217 0.22573 0.06496 0.98459 0.06604 0.34120 0.50718 0.37005 0.57618 -0.28027 -0.78730 0.39475 1.04132 -0.76463 -0.53148 -2.74689 1.47987 -0.48251 -0.18579 -0.28715 0.29905 0.12348 -0.57357 -0.41765 -0.83778 -0.25907 -0.70129 -0.76043 0.05664 -0.06634 0.02096 -0.07085 -0.28470 -0.02108 -1.00195 -0.92906 -0.08407 0.64910 -1.84810 0.30816 -0.04726 -0.07798 -1.03308 -0.28584 -2.02091 2.08394 -0.60811 -2.43660 -0.18014 2.51091 0.20115 -0.07405 -0.02945 0.09036 -0.00142 -0.00321 -0.09342 -0.00947 0.02095 -0.00689 -0.04867 -0.00520 -0.26288 -0.07340 -0.00297 0.01622 -0.09957 0.14327 0.00517 -0.01958 -0.00282 0.07044 -0.00475 0.00297 -0.01052 -0.00102 -0.05415 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 S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 S 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22407 0.97350 1.01253 1.07994 0.92172 1.80015 1.80063 1.78800 0.22773 0.22769 0.22834 0.88836 0.89428 0.73818 0.90723 0.93331 0.62709 0.74381 1.22405 0.97432 1.01000 1.08819 0.92271 1.78627 1.80302 1.79969 0.22810 0.22687 0.22763 0.72004 0.93179 0.88389 0.59040 0.93611 0.89951 0.74100 1.22741 0.97691 1.00776 1.07338 0.83070 1.79081 1.81000 1.79802 0.21133 0.20878 0.21049 0.61351 0.85190 0.70017 0.29102 0.90175 0.55199 1.13247 0.85921 0.97371 0.83466 1.25266 1.06228 1.08645 0.38178 0.37271 0.22035 1.15910 0.83125 0.82279 0.67135 0.95251 1.19591 0.98679 0.06960 0.47550 0.16876 1.17426 0.81431 0.73551 0.59306 0.85972 0.90520 0.89835 0.10379 0.08579 0.19656 1.17433 0.81401 0.74598 0.57926 0.84546 0.94090 0.83132 0.03616 0.04709 0.18100 1.17433 0.81416 0.73532 0.74209 0.94122 0.91105 0.80033 0.23727 0.14855 0.08357 1.17439 0.81402 0.76018 0.50069 0.89464 0.94943 0.77641 -0.03491 0.18597 0.17045 1.17439 0.81402 0.76019 0.50130 0.90432 0.93379 0.78230 0.03178 0.08589 0.20299 1.17444 0.81427 0.79583 0.30856 0.87931 0.77997 0.89299 0.11698 0.19100 0.10510 1.17435 0.81407 0.75497 0.49310 0.90977 0.92194 0.80287 0.07524 0.02903 0.21010 1.17435 0.81407 0.75501 0.49320 0.89718 0.94009 0.79733 0.00829 0.12589 0.17984 1.17438 0.81399 0.75627 0.60582 0.80813 0.96364 0.82791 -0.01929 0.02427 0.20217 0.51577 0.23928 0.51079 0.22982 0.49441 0.16949 0.51127 0.19578 0.51340 0.21600 0.51646 0.22469 0.51629 0.22370 0.51516 0.22724 0.51515 0.22692 -1.9093 1.3930 0.0527 2.3640 -100.3755 -95.7084 -106.0012 -5.8740 6.7028 0.1431 0.3195 4.9867 -5.3062 -5.8740 6.7028 0.1431 -7.0049 25.8146 -22.4900 29.5124 55.6151 -41.2756 -7.4794 7.3848 -8.2608 -11.8301 -7679.9394 -571.5896 -526.3392 -216.4435 347.2936 -80.4139 -18.0386 157.6397 -12.0925 -1300.7527 -1269.0700 -188.3709 18.3774 56.3175 -19.9695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.07339999999988 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.244590 0.000000 5.458734 6.456672 0.000000 5.292775 6.702054 2.805659 0.000000 3.212707 8.476440 2.702163 2.340231 0.000000 2.813224 9.483684 4.131406 2.897025 1.469982 0.000000 6.957567 4.621144 1.837668 3.084722 4.107960 5.367604 0.000000 1.899547 10.236977 5.045602 3.957843 2.494346 1.528656 6.242511 0.000000 7.751539 4.108952 2.843952 3.030725 4.675860 5.728945 1.413838 6.770986 0.000000 7.609774 4.106602 2.795003 4.253567 5.106576 6.391516 1.414376 7.039955 2.456007 0.000000 4.500710 7.142997 1.902338 1.252695 1.376247 2.490348 2.888565 3.552622 3.322914 4.013239 0.000000 9.017960 2.793601 4.153667 4.172430 6.006725 6.992411 2.444896 7.958230 1.412882 2.833726 4.637416 0.000000 8.904593 2.792641 4.122366 5.142192 6.355850 7.555178 2.449124 8.199757 2.839948 1.413442 5.163509 2.463680 0.000000 9.514171 1.824180 4.632859 5.082859 6.711249 7.790926 2.796967 8.584428 2.430722 2.427327 5.391555 1.408411 1.408263 0.000000 2.986084 10.278478 4.685495 3.660485 2.121296 1.106093 6.064389 2.170286 6.366387 7.171053 3.210078 7.679718 8.367829 8.564626 0.000000 3.798442 9.077434 4.393220 2.415814 2.083875 1.105614 5.306275 2.156969 5.419675 6.395067 2.529414 6.582516 7.418579 7.475022 1.791175 0.000000 2.864660 8.888811 2.700424 3.236921 1.023459 2.146873 4.361531 2.811189 5.154412 5.214740 2.086506 6.506185 6.559721 7.086843 2.547478 3.002444 0.000000 2.434401 9.670020 4.934686 3.830636 2.754263 2.199351 5.913440 1.099149 6.504080 6.549096 3.517205 7.586524 7.637858 8.079532 3.104309 2.557617 3.097125 0.000000 2.432674 11.067250 6.069754 4.683501 3.451947 2.190399 7.210967 1.099839 7.624035 8.046592 4.463928 8.776022 9.157947 9.462517 2.510912 2.529639 3.826614 1.816638 0.000000 7.547782 4.967471 2.992508 2.613493 4.360815 5.269271 2.180471 6.472030 1.092278 3.446330 3.052593 2.173922 3.932224 3.422646 5.784960 4.876143 4.951692 6.356253 7.244888 0.000000 7.280783 4.968135 2.906351 4.750148 5.140038 6.473754 2.180387 6.954729 3.446707 1.094359 4.271424 3.927990 2.175645 3.421804 7.257901 6.641542 5.056560 6.430144 8.006464 4.349808 0.000000 9.733296 2.924001 5.024308 4.635019 6.656383 7.508035 3.439396 8.544524 2.180931 3.927165 5.285725 1.093478 3.451362 2.178748 8.141887 6.973657 7.248787 8.218972 9.280092 2.510348 5.021406 0.000000 9.545050 2.924538 4.977413 6.116968 7.204464 8.414079 3.443989 8.936583 3.933474 2.183455 6.084872 3.452234 1.093552 2.179883 9.260559 8.323082 7.331755 8.300280 9.908225 5.025748 2.514259 4.350863 0.000000 1.4544805 0.1419964 0.1385652 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= 165 165 165 166 166 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 31693 LenC2= 5422 LenP2D= 17009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 161 161 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1795.34436513388 -1795.09108540956 0.253279724324 -1795.51947277445 -0.428387364892 -1795.52327849064 -0.003805716184 -1795.58834650941 -0.065068018775 -1795.63604290218 -0.047696392767 -1795.63717293300 -0.001130030819 -1795.63724873124 -0.000075798241 -1795.63726306666 -0.000014335424 -1795.63726791869 -0.000004852028 -1795.63752723621 -0.000259317515 -1795.63752735437 -0.000000118163 -1795.63752712259 0.000000231780 -1795.63752747650 -0.000000353911 -1795.63752749150 -0.000000015005 -1795.63752749181 -0.000000000303 -1795.63752749189 -0.000000000084 -1795.63752749185 0.000000000040 -1795.63752749 18 1.790763653706e+03 -6.476146640163e+03 1.774711953365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.51169401e-01 5.48029351e-01 2.07360064e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016876240 -0.013385992 0.034133783 0.040930503 -0.008343769 -0.016487421 0.007932003 0.007404433 0.053388529 0.008757594 -0.008530684 -0.048376847 0.004890775 0.004636783 0.005029182 -0.001358472 0.002848974 -0.001692764 0.002090676 -0.000873254 -0.002677333 0.009637584 0.005095684 -0.031788869 -0.000609993 0.009379192 -0.000080909 -0.003221723 -0.008479896 0.002815385 -0.027846724 0.004128414 0.006019845 0.006313353 0.010938165 -0.003253456 0.002997285 -0.012562480 0.000403305 -0.026866113 0.005456375 0.010726980 -0.006690614 0.003193737 -0.000472894 0.002204074 0.000321224 -0.006517613 -0.002296660 -0.000690125 0.005153587 0.004052048 -0.001305569 -0.001519616 -0.003919114 0.000810080 -0.003954536 -0.003279661 0.003794495 0.000653197 -0.004101718 -0.002327400 0.001610279 0.004141890 0.002882899 -0.002125934 0.003119246 -0.004391285 -0.000985878 0.053388529 0.013639950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1795.65931188100 -1795.65935088388 -0.000039002879 -1795.65935065781 0.000000226067 -1795.65932236869 0.000028289129 -1795.65932193698 0.000000431703 -1795.65932254815 -0.000000611168 -1795.65932268864 -0.000000140492 -1795.65932273234 -0.000000043701 -1795.65932273279 -0.000000000452 -1795.65932273294 -0.000000000149 -1795.65932273291 0.000000000033 -1795.65932273 11 1.789667916871e+03 -6.403354847221e+03 1.738919330792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -100.705891 -100.705305 -88.106307 -18.769758 -14.055916 -10.039656 -9.979034 -9.973828 -9.970547 -9.953395 -9.929446 -9.928486 -9.926961 -9.925913 -9.184540 -9.184324 -7.707817 -7.010139 -7.010081 -6.996964 -6.996402 -6.996386 -6.995995 -5.730948 -5.725888 -5.717362 -0.982862 -0.878954 -0.817003 -0.788029 -0.774421 -0.723571 -0.698308 -0.697533 -0.647376 -0.597586 -0.572042 -0.562291 -0.541863 -0.493865 -0.463531 -0.439530 -0.434775 -0.429282 -0.421411 -0.409021 -0.396687 -0.394207 -0.379796 -0.373120 -0.364198 -0.350931 -0.349400 -0.330570 -0.315307 -0.296971 -0.276394 -0.271216 -0.271002 -0.250834 -0.246935 -0.243541 -0.233066 -0.211659 -0.061576 -0.055612 -0.049176 -0.036861 -0.018305 -0.008973 0.007864 0.065669 0.082531 0.084201 0.086614 0.109261 0.127109 0.132452 0.139165 0.142592 0.154517 0.161770 0.164626 0.193238 0.202754 0.210647 0.221318 0.224888 0.250890 0.261726 0.268956 0.281420 0.292816 0.297306 0.315067 0.321026 0.329618 0.335095 0.344943 0.356502 0.367285 0.375172 0.380199 0.389174 0.394300 0.398833 0.404257 0.415799 0.423651 0.427398 0.467482 0.475198 0.492967 0.502992 0.508571 0.544571 0.558338 0.587650 0.589560 0.601247 0.605321 0.628194 0.648930 0.658312 0.683105 0.689141 0.703370 0.709927 0.723894 0.726010 0.759185 0.777742 0.791344 0.821152 0.830034 0.853538 0.889237 0.911874 0.917731 0.934587 0.940908 0.961974 0.981595 1.014953 1.033658 1.065333 1.088153 1.093889 1.115569 1.155060 1.196837 1.207423 1.308146 1.363724 1.438923 1.628559 5.116559 5.145318 5.211207 5.872507 5.884669 5.894803 5.903394 5.907154 5.907661 7.444167 8.624099 8.797899 22.257328 22.360592 22.454989 22.490451 22.552133 22.571992 22.610762 22.661152 22.756522 31.443391 41.509469 191.702715 217.494773 217.697180 137.017156 137.016899 121.095953 29.117307 22.045999 15.958975 15.958018 15.956796 15.958438 15.956245 15.955181 15.955101 15.954924 15.955089 21.398306 21.398071 18.392085 20.480000 20.479064 20.496999 20.497885 20.497501 20.497586 17.451984 17.460400 17.472086 2.529752 2.068683 1.821254 2.377639 2.283439 2.210507 1.626765 2.113206 2.179956 1.828030 1.473790 1.626591 1.593936 1.289570 1.405856 1.609920 1.402213 1.553905 1.401798 1.487790 1.377806 1.508734 1.889869 1.533819 1.629757 1.537763 1.718073 1.380237 1.881875 1.778965 2.325851 2.369714 2.324369 1.912026 1.691572 1.684095 2.154039 1.826747 1.704842 1.418069 2.410955 2.219060 2.513793 2.202048 2.571861 1.615814 1.705790 1.151770 1.330479 1.298316 1.483192 1.314992 1.278789 1.307437 1.385291 1.408358 1.399322 1.171400 0.932929 1.471935 1.405992 1.251386 1.235068 1.693498 1.445950 1.746418 1.441749 1.793323 1.331847 1.400458 2.116483 1.546507 1.847877 1.861757 1.653060 1.777336 2.084085 1.677964 2.110521 2.070152 1.867089 2.108425 2.094349 1.935828 2.332793 2.091228 2.441357 2.620593 2.893907 2.358323 2.606685 2.752856 3.018007 2.735480 2.765193 2.787832 2.485203 2.321470 3.159972 3.164371 2.857787 2.621207 2.759574 2.692340 2.718893 2.697914 2.889672 2.778045 2.929055 3.022110 2.777266 3.113101 2.944106 3.054066 3.023128 2.910003 3.062286 2.907103 3.030251 2.830274 2.878527 3.232785 2.840328 2.532615 2.825144 2.779479 2.683300 3.644860 2.985170 5.093239 13.861591 13.854872 13.889762 16.519159 16.521390 16.540988 16.515230 16.557497 16.568236 29.780753 34.751246 34.851900 57.407275 57.397353 57.408347 57.406195 57.407863 57.380578 57.394199 57.394658 57.382554 80.073433 105.846985 495.272902 561.687748 561.909426 1.789667916871D+03 PT2463.800S Mon May 1 13:58:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O N C C C C C C C C C H H H H H H H H H -0.016573 0.003601 0.203062 -0.176290 -0.333553 -0.366564 -0.195509 -0.587889 -0.191285 -0.190960 -0.058464 -0.185435 -0.185249 -0.157284 0.244950 0.259390 0.336103 0.292952 0.270595 0.258854 0.260009 0.257607 0.257931 0.00000 -10.03966 -9.97903 -9.97383 -9.97055 -9.95339 -9.92945 -9.92849 -9.92696 -9.92591 -9.18454 -9.18432 -7.70782 -7.01014 -7.01008 -6.99696 -6.99640 -6.99639 -6.99599 -5.73095 -5.72589 -5.71736 -0.98286 -0.87895 -0.81700 -0.78803 -0.77442 -0.72357 -0.69831 -0.69753 -0.64738 -0.59759 -0.57204 -0.56229 -0.54186 -0.49386 -0.46353 -0.43953 -0.43478 -0.42928 -0.42141 -0.40902 -0.39669 -0.39421 -0.37980 -0.37312 -0.36420 -0.35093 -0.34940 -0.33057 -0.31531 -0.29697 -0.27639 -0.27122 -0.27100 -0.25083 -0.24693 -0.24354 -0.23307 -0.21166 -0.06158 -0.05561 -0.04918 -0.03686 -0.01830 -0.00897 0.00786 0.06567 0.08253 0.08420 0.08661 0.10926 0.12711 0.13245 0.13917 0.14259 0.15452 0.16177 0.16463 0.19324 0.20275 0.21065 0.22132 0.22489 0.25089 0.26173 0.26896 0.28142 0.29282 0.29731 0.31507 0.32103 0.32962 0.33510 0.34494 0.35650 0.36729 0.37517 0.38020 0.38917 0.39430 0.39883 0.40426 0.41580 0.42365 0.42740 0.46748 0.47520 0.49297 0.50299 0.50857 0.54457 0.55834 0.58765 0.58956 0.60125 0.60532 0.62819 0.64893 0.65831 0.68310 0.68914 0.70337 0.70993 0.72389 0.72601 0.75918 0.77774 0.79134 0.82115 0.83003 0.85354 0.88924 0.91187 0.91773 0.93459 0.94091 0.96197 0.98160 1.01495 1.03366 1.06533 1.08815 1.09389 1.11557 1.15506 1.19684 1.20742 1.30815 1.36372 1.43892 1.62856 5.11656 5.14532 5.21121 5.87251 5.88467 5.89480 5.90339 5.90715 5.90766 7.44417 8.62410 8.79790 22.25733 22.36059 22.45499 22.49045 22.55213 22.57199 22.61076 22.66115 22.75652 31.44339 41.50947 191.70271 217.49477 217.69718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 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-0.56457 -0.30940 -0.52668 0.98649 2.90439 -1.25921 0.47317 -0.00807 0.26627 -0.04269 0.03614 -0.16814 -0.02320 -0.55700 0.18486 -1.13406 -0.58817 0.24541 -0.37688 -0.02778 -0.26516 -0.23441 -0.22283 0.89757 -1.13362 0.01860 0.49434 0.75002 -1.68289 0.08428 0.49940 0.48626 -0.18294 2.13332 -1.58077 1.12972 -2.61665 -0.15951 2.38305 -0.04344 -0.03544 0.03480 0.12162 0.00286 -0.00052 0.00658 -0.09014 -0.03129 0.02624 -0.05850 -0.00188 -0.26062 -0.07765 0.00098 0.00593 -0.08835 -0.14124 0.00471 -0.01848 -0.01212 -0.07530 -0.00507 -0.00715 -0.01273 -0.00039 -0.05347 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 S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 S 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97392 1.01259 1.08092 0.93081 1.79799 1.80012 1.78924 0.22817 0.22805 0.22874 0.85738 0.88407 0.74737 0.89424 0.93978 0.70623 0.74383 1.22402 0.97456 1.01047 1.08793 0.92847 1.78455 1.80302 1.79996 0.22877 0.22736 0.22792 0.69119 0.92595 0.88365 0.61884 0.96915 0.92610 0.74106 1.22732 0.97819 1.00732 1.07940 0.86346 1.79002 1.80973 1.79546 0.21186 0.20925 0.21156 0.59598 0.84225 0.65752 0.34072 0.91678 0.59341 1.13254 0.85916 0.97737 0.85207 1.24163 1.06926 1.06362 0.39222 0.37475 0.24476 1.15914 0.83122 0.82435 0.68816 0.94281 1.15718 1.01611 0.05181 0.42777 0.22553 1.17429 0.81432 0.73368 0.61167 0.85773 0.90072 0.88800 0.08763 0.09212 0.17735 1.17443 0.81408 0.74572 0.59864 0.82083 0.91254 0.83755 0.03923 0.05004 0.15960 1.17448 0.81412 0.73751 0.76023 0.89888 0.90457 0.77698 0.19957 0.16380 0.12114 1.17442 0.81407 0.76090 0.51060 0.89240 0.91256 0.79785 -0.01384 0.17637 0.12701 1.17441 0.81408 0.75732 0.52829 0.89302 0.89827 0.81352 0.00265 0.12679 0.23116 1.17460 0.81429 0.78907 0.36750 0.85661 0.76311 0.84778 0.08886 0.18259 0.10809 1.17438 0.81410 0.75495 0.51769 0.89362 0.89683 0.82587 0.03241 0.08174 0.22092 1.17439 0.81412 0.75515 0.50868 0.89934 0.90681 0.80984 0.05989 0.12611 0.14226 1.17452 0.81400 0.75343 0.63591 0.75999 0.93202 0.83667 -0.00552 0.02586 0.16682 0.50982 0.23643 0.50311 0.23285 0.48581 0.17867 0.50814 0.20876 0.50875 0.21906 0.51114 0.21743 0.51284 0.23038 0.51079 0.23039 0.51090 0.23007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O N C C C C C C C C C H H H H H H H H H -0.067493 -0.055752 0.128686 -0.207395 -0.324088 -0.337503 -0.152676 -0.551283 -0.152336 -0.239534 0.007502 -0.212517 -0.196592 -0.093694 0.253752 0.264039 0.335525 0.283100 0.272192 0.271435 0.256781 0.258814 0.259037 0.00000 -1.18481352e+00 9.27434024e-02 -1.07769018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0115 0.2357 -0.2739 3.0331 -105.8718 -98.9205 -103.8220 -6.1379 8.9582 -2.5017 -3.0003 3.9509 -0.9506 -6.1379 8.9582 -2.5017 -17.7216 21.7001 -25.7521 29.3097 46.3510 -42.0007 -10.0065 1.1744 -6.3257 -13.4803 -8820.2342 -514.2496 -583.1325 -244.1541 348.1406 -55.8543 40.5222 109.9493 53.5051 -1432.8695 -1385.3696 -181.4181 -12.7371 42.2572 -0.1353 0 -1795.6593227 6.548E-9 2.08E-5 -2.2306788,2.9374196,-0.7067408,-4.5633889,6.6601999,-1.8599428 C01 [X(C9H9Cl2N1O1S1)] -1.1848135 0.0927434 -0.107769 @ 0.000034299 0.000025259 -0.000051332 0.000017144 -0.000002573 -0.000005918 -0.000008009 -0.000015340 0.000029161 0.000024718 0.000011713 0.000000344 0.000026194 0.000031941 0.000002683 -0.000008389 0.000015419 -0.000023623 0.000045669 0.000026758 -0.000038085 -0.000065872 -0.000039873 0.000069613 -0.000007779 -0.000004851 0.000006356 -0.000017511 -0.000008260 0.000012939 -0.000037558 -0.000016942 -0.000013443 0.000010301 -0.000006787 -0.000002164 0.000010395 -0.000006362 -0.000002002 -0.000034690 0.000002244 0.000009618 -0.000001340 -0.000004871 0.000008115 0.000010210 -0.000009934 0.000024099 -0.000003244 -0.000001514 -0.000015895 -0.000000295 0.000006753 -0.000005910 0.000003027 0.000004268 -0.000009409 0.000002462 -0.000004943 0.000003720 -0.000001011 0.000001773 -0.000000522 0.000002230 -0.000003883 0.000002779 -0.000000950 0.000000005 -0.000001125 241.07339999999988 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000030900 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9Cl2NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.07339999999988 0 1 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21174.inp" -scrdir="/scratch/" chk=000030900-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000037 0.090612 0.027577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.148515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.1083078065 182 408 182 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.07339999999988 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.244589 0.000000 5.458734 6.456672 0.000000 5.292775 6.702054 2.805659 0.000000 3.212708 8.476439 2.702163 2.340231 0.000000 2.813225 9.483683 4.131406 2.897025 1.469982 0.000000 6.957567 4.621144 1.837668 3.084722 4.107960 5.367604 0.000000 1.899547 10.236977 5.045602 3.957843 2.494346 1.528657 6.242510 0.000000 7.751539 4.108951 2.843953 3.030725 4.675860 5.728945 1.413838 6.770986 0.000000 7.609775 4.106602 2.795003 4.253566 5.106575 6.391516 1.414376 7.039955 2.456006 0.000000 4.500710 7.142997 1.902338 1.252696 1.376247 2.490348 2.888565 3.552622 3.322915 4.013238 0.000000 9.017960 2.793600 4.153668 4.172430 6.006724 6.992411 2.444897 7.958230 1.412882 2.833726 4.637416 0.000000 8.904594 2.792640 4.122366 5.142192 6.355850 7.555178 2.449124 8.199757 2.839948 1.413442 5.163509 2.463680 0.000000 9.514170 1.824180 4.632859 5.082858 6.711249 7.790926 2.796967 8.584427 2.430721 2.427327 5.391555 1.408410 1.408263 0.000000 2.986083 10.278478 4.685494 3.660485 2.121296 1.106093 6.064388 2.170286 6.366387 7.171052 3.210078 7.679718 8.367829 8.564625 0.000000 3.798442 9.077434 4.393220 2.415814 2.083875 1.105614 5.306274 2.156969 5.419675 6.395067 2.529415 6.582516 7.418579 7.475022 1.791175 0.000000 2.864659 8.888811 2.700424 3.236922 1.023459 2.146873 4.361531 2.811188 5.154413 5.214740 2.086506 6.506186 6.559722 7.086844 2.547477 3.002444 0.000000 2.434401 9.670019 4.934685 3.830635 2.754263 2.199351 5.913440 1.099148 6.504080 6.549096 3.517204 7.586524 7.637858 8.079531 3.104309 2.557617 3.097124 0.000000 2.432674 11.067250 6.069753 4.683501 3.451947 2.190399 7.210966 1.099839 7.624035 8.046592 4.463928 8.776022 9.157947 9.462517 2.510912 2.529639 3.826614 1.816637 0.000000 7.547781 4.967471 2.992509 2.613492 4.360815 5.269270 2.180471 6.472030 1.092279 3.446329 3.052593 2.173922 3.932224 3.422646 5.784960 4.876142 4.951692 6.356253 7.244887 0.000000 7.280783 4.968135 2.906351 4.750148 5.140037 6.473753 2.180387 6.954729 3.446706 1.094359 4.271424 3.927989 2.175646 3.421804 7.257900 6.641541 5.056560 6.430144 8.006464 4.349807 0.000000 9.733296 2.924001 5.024309 4.635019 6.656382 7.508034 3.439396 8.544524 2.180931 3.927165 5.285725 1.093479 3.451362 2.178748 8.141887 6.973657 7.248788 8.218972 9.280092 2.510349 5.021407 0.000000 9.545050 2.924538 4.977413 6.116968 7.204464 8.414079 3.443989 8.936583 3.933474 2.183455 6.084872 3.452234 1.093552 2.179883 9.260558 8.323082 7.331755 8.300279 9.908225 5.025748 2.514258 4.350863 0.000000 C9H9Cl2NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.07339999999988 AuxInfo=1/0/N:12,13,9,10,8,6,14,7,11,1,2,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:23ClClSO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s3;s1s6;s7;s7;s3s4s5;s9;s10;s2s12s13;s6;s6;s5;s8;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4544808 0.1419964 0.1385652 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= 6555 NPrTT= 31693 LenC2= 5422 LenP2D= 17009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1795.38541748251 -1795.00132389199 0.384093590519 -1795.52493313666 -0.523609244666 -1795.56248720248 -0.037554065821 -1795.64854771962 -0.086060517142 -1795.65724697608 -0.008699256463 -1795.65910746583 -0.001860489747 -1795.65916506577 -0.000057599940 -1795.65917517571 -0.000010109940 -1795.65927871335 -0.000103537641 -1795.65927327657 0.000005436785 -1795.65927949957 -0.000006223005 -1795.65927952326 -0.000000023684 -1795.65927965234 -0.000000129088 -1795.65927966219 -0.000000009852 -1795.65927966255 -0.000000000356 -1795.65927966256 -0.000000000004 -1795.65927966257 -0.000000000013 -1795.65927966 18 1.789668018471e+03 -6.403355099576e+03 1.738919493636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854495. IVT= 120812 IEndB= 120812 NGot= 4160749568 MDV= 4021959226 LenX= 4021959226 LenY= 4021925661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740784. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 3.65D+02 1.12D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D+02 2.30D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 7.68D-01 1.25D-01. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 9.36D-04 4.05D-03. 59 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 2.82D-07 4.04D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.76D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 7.10D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.164 6.897 128.639 -19.897 1.750 82.705 355.209 31.434 281.689 -53.728 -3.439 141.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT680.400S Mon May 1 13:59:54 2017 -100.70589 -100.70531 -88.10630 -18.76976 -14.05590 -10.03965 -9.97904 -9.97383 -9.97054 -9.95339 -9.92945 -9.92849 -9.92696 -9.92591 -9.18454 -9.18433 -7.70781 -7.01014 -7.01008 -6.99697 -6.99640 -6.99639 -6.99600 -5.73094 -5.72588 -5.71736 -0.98286 -0.87895 -0.81700 -0.78803 -0.77442 -0.72357 -0.69831 -0.69753 -0.64738 -0.59758 -0.57204 -0.56228 -0.54186 -0.49386 -0.46353 -0.43953 -0.43477 -0.42928 -0.42141 -0.40902 -0.39669 -0.39421 -0.37979 -0.37312 -0.36420 -0.35093 -0.34940 -0.33057 -0.31531 -0.29697 -0.27640 -0.27121 -0.27100 -0.25083 -0.24693 -0.24354 -0.23306 -0.21166 -0.06158 -0.05561 -0.04917 -0.03686 -0.01830 -0.00897 0.00786 0.06568 0.08254 0.08422 0.08663 0.10926 0.12711 0.13246 0.13916 0.14259 0.15453 0.16177 0.16464 0.19324 0.20275 0.21065 0.22134 0.22497 0.25092 0.26174 0.26893 0.28141 0.29280 0.29730 0.31507 0.32104 0.32962 0.33510 0.34495 0.35648 0.36729 0.37520 0.38021 0.38920 0.39437 0.39887 0.40426 0.41581 0.42365 0.42739 0.46750 0.47522 0.49298 0.50301 0.50858 0.54458 0.55834 0.58767 0.58957 0.60126 0.60534 0.62823 0.64895 0.65832 0.68311 0.68913 0.70337 0.70994 0.72389 0.72602 0.75922 0.77774 0.79138 0.82115 0.83004 0.85353 0.88927 0.91188 0.91773 0.93459 0.94090 0.96198 0.98160 1.01494 1.03368 1.06537 1.08814 1.09386 1.11557 1.15505 1.19686 1.20742 1.30814 1.36376 1.43893 1.62855 5.11657 5.14535 5.21124 5.87252 5.88460 5.89480 5.90350 5.90714 5.90766 7.44419 8.62410 8.79790 22.25733 22.36060 22.45498 22.49045 22.55213 22.57199 22.61076 22.66115 22.75652 31.44341 41.50947 191.70272 217.49477 217.69718 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl S O N C C C C C C C C C H H H H H H H H H -0.067481 -0.055798 0.128619 -0.207446 -0.324145 -0.337485 -0.152573 -0.551269 -0.152294 -0.239628 0.007606 -0.212590 -0.196571 -0.093618 0.253751 0.264013 0.335517 0.283089 0.272187 0.271431 0.256813 0.258846 0.259026 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 S O N C C C C C C C C C -0.067481 -0.055798 0.128619 -0.207446 0.011371 0.180280 -0.152573 0.004007 0.119138 0.017185 0.007606 0.046256 0.062455 -0.093618 0.00000 -1.17999910e+00 1.76742869e-01 -1.86716932e-02 2.29163505e+02 6.89683984e+00 1.28638711e+02 -1.98973459e+01 1.74958697e+00 8.27050631e+01 -9.3026 -5.1759 -0.6446 -0.0034 -0.0028 -0.0021 16.9281 31.6828 41.8248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3197 31.5641 41.7352 51.3619 70.4683 95.6534 124.6543 190.0392 217.0417 232.9353 285.8549 316.7251 328.9226 368.8992 408.4288 434.9720 450.3441 489.8157 521.3141 593.1649 603.3720 619.2676 628.1833 696.3072 715.3602 758.2954 817.1296 821.6044 841.6495 943.4196 958.3633 981.8863 990.3847 1005.5482 1067.6502 1070.8911 1084.6492 1104.2605 1152.7053 1182.4744 1188.5522 1233.9334 1286.5430 1297.1642 1361.4290 1364.5483 1380.8328 1440.2960 1448.9029 1456.3482 1477.8309 1575.9049 1579.7873 1666.8044 3004.5695 3061.9530 3072.1177 3153.1906 3155.8802 3165.8439 3175.8879 3188.8004 3531.7209 15.3603 4.4693 8.4977 7.9805 9.7246 3.8156 7.8688 10.0644 8.4040 4.8656 5.9179 4.8726 4.4395 4.9831 2.9078 8.6813 2.8481 3.8577 7.1007 2.5160 2.9449 7.0139 2.4386 3.9114 7.2683 3.7644 1.3343 1.3622 2.1787 1.3367 1.3699 2.3868 5.1064 1.7243 7.0140 1.9111 3.2661 1.3649 1.4573 1.1612 1.8533 1.2208 1.2359 1.1698 4.6682 1.3183 3.9937 1.1015 1.0953 2.1045 1.6248 6.2951 7.8751 9.4700 1.0603 1.0755 1.0830 1.0892 1.1120 1.0898 1.0970 1.0970 1.0778 0.0019 0.0026 0.0087 0.0124 0.0285 0.0206 0.0720 0.2142 0.2332 0.1555 0.2849 0.2880 0.2830 0.3995 0.2858 0.9677 0.3403 0.5453 1.1370 0.5216 0.6317 1.5848 0.5670 1.1173 2.1915 1.2753 0.5249 0.5418 0.9093 0.7010 0.7413 1.3558 2.9510 1.0273 4.7105 1.2913 2.2639 0.9806 1.1409 0.9566 1.5426 1.0952 1.2053 1.1598 5.0979 1.4462 4.4865 1.3462 1.3548 2.6298 2.0907 9.2111 11.5799 15.5013 5.6394 5.9412 6.0223 6.3803 6.5250 6.4355 6.5191 6.5723 7.9204 0.0062 0.7674 2.8139 4.7691 5.1489 2.7894 1.9429 0.2599 1.7100 13.0693 0.4415 5.7409 15.7336 14.6311 0.2698 12.2803 8.7746 26.2212 21.1336 50.2477 88.8045 1.2366 27.4292 0.5368 5.3409 32.7747 27.1333 50.7001 55.4941 0.5702 0.6616 82.3179 67.5041 17.3336 5.8937 62.0026 5.3545 7.8988 93.0717 20.3651 128.5167 112.3374 1.2184 32.2712 1.3364 4.9643 9.5133 7.4956 51.3037 139.0631 263.6862 14.3292 2.1576 165.6938 41.2355 5.5958 16.4475 1.7934 12.7798 1.4322 3.5577 0.6756 56.4587 17 17 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.22 0.08 0.33 0.13 0.07 0.24 0.00 -0.09 -0.27 0.03 -0.08 -0.27 0.01 -0.01 -0.14 0.02 0.03 -0.09 0.03 -0.03 -0.14 -0.17 -0.03 0.06 -0.02 -0.02 -0.08 0.11 -0.01 -0.09 0.01 -0.06 -0.22 0.01 0.01 0.04 0.14 0.02 0.03 0.09 0.03 0.09 0.15 0.15 -0.03 0.05 -0.04 -0.25 -0.02 0.02 -0.06 -0.31 -0.15 0.00 -0.16 0.00 0.10 -0.08 -0.04 -0.12 0.15 -0.02 -0.14 -0.03 0.01 0.09 0.20 0.04 0.07 -0.01 0.02 0.07 -0.06 0.05 -0.05 -0.01 -0.01 0.08 0.09 -0.07 -0.09 0.03 0.03 -0.04 0.08 0.03 -0.17 -0.01 -0.03 0.08 0.07 -0.08 -0.12 0.04 -0.09 0.22 -0.07 0.05 -0.10 0.04 -0.02 -0.03 0.03 -0.06 0.19 -0.09 0.07 -0.14 -0.04 0.01 0.01 0.08 0.16 -0.20 0.12 -0.03 -0.28 -0.01 0.07 0.03 0.06 -0.22 -0.08 0.10 -0.08 -0.22 0.09 -0.15 0.36 -0.11 0.10 -0.21 0.07 -0.11 0.30 -0.14 0.13 -0.27 -0.07 0.18 -0.07 -0.08 0.16 -0.09 0.02 -0.12 0.07 0.06 -0.25 -0.22 0.01 -0.05 0.13 0.08 -0.01 0.07 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