Gaussian 09 GINC-KIMIK2023 CBGUSER 000167428 EM64L-G09RevD.01 9-Sep-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 245.0653999999999 0 1 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13267.inp" -scrdir="/scratch/" chk=000167428.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167428 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 14 14 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 14.0030740 14.0030740 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 2 2 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 6 6 6 7 8 8 8 8 10 10 10 11 11 11 13 14 14 14 9 12 13 7 9 12 13 22 12 9 10 11 15 16 17 18 19 20 21 14 23 1.7719 1.7717 1.6936 1.7154 1.2284 1.3838 1.2907 1.3678 1.4086 1.0166 1.316 1.5208 1.5304 1.5305 1.0988 1.0958 1.0952 1.0956 1.0956 1.0951 1.0958 1.5159 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 9 7 12 12 13 5 9 9 9 10 10 11 3 3 5 8 8 8 16 16 17 8 8 8 19 19 20 3 3 6 4 4 6 1 1 1 2 2 13 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 9 13 22 22 12 10 11 15 11 15 15 5 8 8 16 17 18 17 18 18 19 20 21 20 21 21 6 7 7 6 14 14 2 13 23 13 23 23 85.6149 110.1721 127.0182 114.639 118.3428 111.7504 111.6474 111.6571 109.0143 111.0697 106.5856 106.5864 117.6842 118.6677 123.6481 111.3478 110.8443 110.8819 108.0172 107.6469 107.958 110.8821 110.8422 111.3437 107.9664 107.6445 108.0176 116.7154 114.7785 128.5061 126.5858 121.0808 112.3335 111.0844 108.0657 108.49 108.0536 108.4936 112.6812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 7 7 13 13 22 22 12 12 22 22 5 5 10 10 11 11 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 4 4 4 6 6 6 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 12 12 7 9 9 12 12 12 12 13 13 13 13 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 5 8 6 7 12 3 8 3 7 3 7 4 14 4 14 3 6 3 5 3 5 3 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 23 1 2 23 -0.0118 179.9205 179.9257 0.0064 -0.0082 0.0139 -179.9148 -179.9065 -0.0002 0.0678 179.9742 -0.0008 -179.9905 -179.9743 0.036 -0.0004 -179.9083 -117.4156 62.5124 117.5719 -62.5001 0.0747 -179.9972 -62.8075 176.917 57.0254 62.531 -57.7445 -177.6361 178.2488 57.9733 -61.9183 -57.0202 -176.9211 62.807 177.6467 57.7458 -62.5261 61.9295 -57.9715 -178.2433 -60.1649 60.1209 179.9761 119.8255 -119.8887 -0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 5477 LenP2D= 17201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.09D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00221 0.00334 0.00375 0.00744 0.01588 0.01701 0.01823 0.02292 0.02659 0.03815 0.04073 0.04263 0.04992 0.05470 0.05543 0.05654 0.05698 0.05862 0.07484 0.09495 0.10019 0.13345 0.14993 0.15944 0.16005 0.16048 0.16062 0.16128 0.16333 0.17107 0.17985 0.19264 0.21513 0.21910 0.23769 0.24599 0.24865 0.25208 0.26683 0.27860 0.28262 0.29240 0.29449 0.30376 0.32462 0.34079 0.34113 0.34153 0.34163 0.34242 0.34439 0.34514 0.35162 0.38438 0.44188 0.45028 0.46663 0.50326 0.51940 0.61487 0.88438 0.96447 RFO step: Lambda=-1.82941137D-08. 1 2 0.00082287 0.00000048 0.00000036 0.00000003 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 A38 A39 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 3.53240 3.56378 3.51507 3.48426 2.36678 2.65487 2.50586 2.64073 2.64275 1.93747 2.51181 2.85382 2.92401 2.93878 2.09760 2.08489 2.08751 2.08373 2.08819 2.08713 2.08723 2.90763 2.07016 1.46474 2.00990 2.21125 2.04651 2.02419 1.96274 1.93574 1.93659 1.87385 1.94318 1.89151 1.88017 1.97655 2.10781 2.19883 1.93297 1.90980 1.94426 1.89852 1.87645 1.90086 1.95417 1.91275 1.92816 1.88727 1.88969 1.89020 2.07688 2.01078 2.19548 2.21434 2.07794 1.99060 1.91955 1.91582 1.87021 1.96501 1.86696 1.92343 0.00669 -3.13412 3.13254 0.00017 0.01220 -0.01209 3.12867 2.94229 -0.20959 -0.14346 2.98785 -0.05764 3.05690 3.02873 -0.13992 -0.00656 -3.13822 -3.05701 0.08547 1.05686 -2.08385 -0.99347 2.14901 -1.09884 3.09157 0.98874 1.06673 -1.02605 -3.12888 3.13155 1.03878 -1.06406 -1.01469 -3.10882 1.09299 3.10340 1.00928 -1.07210 1.03177 -1.06236 3.13945 1.74887 -2.38975 -0.30696 -1.36797 0.77660 2.85939 0.00001 -0.00004 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00025 0.00018 -0.00011 -0.00019 -0.00003 0.00006 0.00000 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00007 0.00001 0.00005 0.00000 -0.00004 0.00014 -0.00011 -0.00006 -0.00002 -0.00006 0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00005 -0.00006 0.00001 0.00004 -0.00007 0.00012 0.00007 -0.00013 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00094 0.00093 0.00118 0.00116 -0.00009 -0.00015 -0.00031 -0.00038 0.00001 0.00003 0.00080 0.00078 0.00084 0.00083 0.00084 0.00082 -0.00006 -0.00004 -0.00003 -0.00014 -0.00013 -0.00012 -0.00014 -0.00013 -0.00012 0.00003 0.00003 0.00003 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 -0.00080 -0.00076 -0.00089 -0.00074 -0.00070 -0.00083 -0.00003 -0.00005 0.00009 -0.00007 -0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00008 -0.00008 -0.00009 -0.00009 -0.00029 0.00022 0.00022 0.00094 0.00094 0.00105 0.00104 0.00017 -0.00001 0.00007 -0.00011 0.00023 0.00023 -0.00090 -0.00090 -0.00094 -0.00093 -0.00096 -0.00095 0.00003 0.00004 0.00003 0.00010 0.00011 0.00010 0.00013 0.00013 0.00012 -0.00006 -0.00004 -0.00005 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00011 -0.00009 0.00008 0.00006 0.00008 -0.00028 0.00013 -0.00002 -0.00026 -0.00006 0.00006 -0.00003 -0.00002 0.00005 0.00001 0.00008 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 0.00001 0.00003 0.00002 0.00002 0.00010 -0.00014 -0.00009 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00007 -0.00007 0.00008 -0.00006 -0.00002 0.00004 -0.00009 0.00014 0.00006 -0.00010 -0.00004 -0.00009 -0.00010 -0.00010 -0.00009 -0.00032 0.00025 0.00026 0.00189 0.00187 0.00222 0.00220 0.00008 -0.00017 -0.00024 -0.00049 0.00024 0.00026 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00013 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00089 -0.00087 -0.00098 -0.00067 -0.00064 -0.00076 3.53212 3.56391 3.51505 3.48400 2.36673 2.65493 2.50583 2.64071 2.64280 1.93748 2.51189 2.85382 2.92402 2.93875 2.09760 2.08489 2.08752 2.08372 2.08820 2.08714 2.08724 2.90772 2.07017 1.46477 2.00991 2.21126 2.04661 2.02406 1.96265 1.93571 1.93659 1.87386 1.94319 1.89150 1.88019 1.97653 2.10781 2.19885 1.93295 1.90979 1.94425 1.89852 1.87648 1.90088 1.95419 1.91278 1.92820 1.88725 1.88967 1.89017 2.07688 2.01085 2.19542 2.21442 2.07788 1.99058 1.91959 1.91573 1.87034 1.96507 1.86686 1.92339 0.00659 -3.13422 3.13244 0.00008 0.01188 -0.01184 3.12893 2.94418 -0.20772 -0.14123 2.99006 -0.05756 3.05673 3.02848 -0.14041 -0.00633 -3.13796 -3.05711 0.08536 1.05676 -2.08395 -0.99359 2.14888 -1.09886 3.09157 0.98873 1.06669 -1.02607 -3.12890 3.13153 1.03878 -1.06406 -1.01472 -3.10884 1.09297 3.10341 1.00929 -1.07209 1.03177 -1.06235 3.13946 1.74798 -2.39062 -0.30794 -1.36863 0.77596 2.85863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.004004 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.959612e-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 6 6 6 7 8 8 8 8 10 10 10 11 11 11 13 14 14 14 9 12 13 7 9 12 13 22 12 9 10 11 15 16 17 18 19 20 21 14 23 1.8693 1.8859 1.8601 1.8438 1.2524 1.4049 1.326 1.3974 1.3985 1.0253 1.3292 1.5102 1.5473 1.5551 1.11 1.1033 1.1047 1.1027 1.105 1.1045 1.1045 1.5387 1.0955 -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 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 A38 A39 9 7 12 12 13 5 9 9 9 10 10 11 3 3 5 8 8 8 16 16 17 8 8 8 19 19 20 3 3 6 4 4 6 1 1 1 2 2 13 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 9 13 22 22 12 10 11 15 11 15 15 5 8 8 16 17 18 17 18 18 19 20 21 20 21 21 6 7 7 6 14 14 2 13 23 13 23 23 83.9234 115.1587 126.695 117.2564 115.9777 112.4568 110.9099 110.9586 107.3634 111.3358 108.3756 107.7258 113.2478 120.7686 125.9836 110.7508 109.4237 111.3981 108.7773 107.5127 108.9115 111.9659 109.5928 110.4756 108.1328 108.2713 108.3003 118.9967 115.2091 125.7918 126.8724 119.057 114.0531 109.9822 109.7682 107.1549 112.5871 106.9688 110.2044 -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 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 12 12 9 9 9 7 7 13 13 22 22 12 12 22 22 5 5 10 10 11 11 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 4 4 4 6 6 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 9 9 12 12 7 9 9 12 12 12 12 13 13 13 13 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 8 6 7 12 3 8 3 7 3 7 4 14 4 14 3 6 3 5 3 5 3 5 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 23 1 2 0.3832 -179.5718 179.4813 0.0095 0.699 -0.6928 179.2594 168.5806 -12.0085 -8.2196 171.1913 -3.3025 175.1476 173.5333 -8.0166 -0.376 -179.8065 -175.1539 4.8971 60.5534 -119.3955 -56.9219 123.1292 -62.9589 177.1339 56.6505 61.1189 -58.7883 -179.2717 179.4247 59.5175 -60.9659 -58.1377 -178.1225 62.6235 177.812 57.8272 -61.4268 59.1162 -60.8686 179.8774 100.2029 -136.9225 -17.5876 -78.3787 44.4958 -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 0 245.0653999999999 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.921919 0.000000 6.149953 6.149366 0.000000 3.077105 3.076325 4.656351 0.000000 6.776600 6.775907 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0.21209 -0.05640 0.09553 0.00127 0.43973 -0.00333 0.23132 -1.32140 -0.00007 0.06827 -0.12868 0.18141 0.10987 0.08325 -0.00004 -0.00653 -0.00008 0.01608 0.00003 0.00002 -0.00042 -0.02193 -0.00001 0.02030 0.02987 0.00001 0.00628 0.00714 -0.00169 0.00833 0.00029 0.00000 -0.00023 0.00100 -0.00310 0.00341 0.00209 0.00362 0.00613 0.00000 0.00003 0.00003 0.00008 0.00001 0.00043 -0.00007 0.00001 -0.00056 0.00398 0.00130 0.00035 0.00040 0.00018 0.00027 0.00019 0.00094 0.00108 -0.00039 0.00038 0.00147 0.00195 -0.00189 -0.00122 -0.00013 -0.00033 0.00000 -0.00962 -0.00980 0.00157 -0.03430 -0.00693 -0.00870 0.00000 -0.00305 -0.00623 0.00001 0.02308 0.00907 0.01736 0.00035 0.04733 0.02272 -0.00003 -0.02341 -0.06756 0.00059 0.00395 0.00656 0.00002 0.04919 0.00002 -0.00001 0.01132 -0.00008 -0.00004 0.11018 -0.07758 -0.00017 0.00038 -0.22281 0.00015 -0.05955 0.09723 0.00003 -0.06327 0.00002 -0.00003 -0.16268 -0.11373 -0.00028 0.00181 0.76217 0.33074 0.19268 0.74642 -0.00030 -0.38616 -0.98567 0.01420 -0.15330 -0.36430 -0.05106 0.00016 -0.00040 0.19291 -1.31011 -0.41471 -0.00081 0.00205 0.71655 -0.03339 0.00595 0.55107 0.00643 -0.55360 -0.91170 -0.00666 0.99616 0.00105 -1.59302 -0.00014 -0.93079 -1.51623 0.05610 0.00513 0.13154 -0.10055 0.45631 0.00406 0.12908 0.21993 -0.16128 0.12123 0.00074 -0.23737 -0.00111 0.10840 -0.10998 0.21824 -0.00097 -0.54350 0.00044 0.00056 0.43619 -0.21722 -0.00075 -1.37868 0.38784 0.00025 0.72304 -0.66694 -0.00287 -1.23533 -0.34559 -0.39885 0.30306 1.48150 -0.01022 -1.10771 -0.00556 -1.13454 -0.87255 -0.53213 0.18489 -0.32625 -0.00609 -1.56666 0.01174 -0.54488 2.56116 0.00017 -0.18390 0.29415 -0.46054 -0.06573 0.13674 0.00014 0.03969 0.01799 -0.22594 -0.00044 0.00025 0.16089 0.15543 -0.00001 -0.09205 -0.07976 -0.00009 -0.06313 -0.07178 0.02232 -0.17853 0.00917 -0.00001 -0.00518 -0.02090 0.01553 0.01047 0.02140 -0.01788 -0.01536 -0.00002 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74385 1.22400 0.97436 1.01143 1.09236 0.90971 1.79716 1.78851 1.80220 0.22760 0.22829 0.22703 0.85432 0.74463 0.92061 0.82434 0.60329 0.90597 0.74385 1.22400 0.97436 1.01143 1.09236 0.90968 1.79717 1.78773 1.80297 0.22760 0.22835 0.22697 0.85445 0.73479 0.93039 0.82446 0.58579 0.92315 0.74103 1.22736 0.97749 1.00654 1.09172 0.82152 1.79350 1.80589 1.80012 0.21060 0.20892 0.20891 0.64882 0.80538 0.74283 0.26111 0.81181 0.49159 1.13254 0.85910 0.98527 0.84106 1.32924 0.99018 1.05732 0.39743 0.33308 0.17691 1.15995 0.82999 0.90922 0.77598 0.89045 0.88981 1.09079 0.03836 0.25001 0.17641 1.15910 0.83114 0.82843 0.70311 0.96894 1.17520 0.99787 0.09239 0.46636 0.14996 1.15991 0.83010 0.90471 0.75422 0.90632 0.89933 1.06667 0.03401 0.26402 0.17867 1.17428 0.81411 0.72593 0.56423 0.82952 0.88428 0.92432 0.02807 0.01860 0.13827 1.17442 0.81378 0.78449 0.48985 0.95171 0.82098 0.84427 -0.09686 0.29859 0.11331 1.17422 0.81432 0.72770 0.68249 0.91115 0.88009 0.93047 0.19617 0.14912 0.22173 1.17422 0.81432 0.72770 0.68249 0.91113 0.87627 0.93436 0.19615 0.14179 0.22918 1.17429 0.81409 0.78546 0.35906 0.87793 0.88063 0.88065 -0.00992 0.24323 0.16091 1.17446 0.81415 0.78820 0.17055 0.86684 0.76902 0.87442 0.02598 0.16002 0.00971 1.17436 0.81389 0.71495 0.96779 0.86234 0.77291 0.97638 0.16440 0.10035 0.30492 0.52054 0.26064 0.51104 0.24471 0.51439 0.26239 0.51472 0.26551 0.51472 0.26547 0.51443 0.26232 0.51105 0.24471 0.49513 0.17782 0.51417 0.16514 -2.9168 -0.3219 7.0642 7.6494 -100.9699 -103.2690 -107.0243 -0.2560 5.6234 0.1715 2.7845 0.4854 -3.2699 -0.2560 5.6234 0.1715 -222.4715 2.4367 -23.8576 -42.9535 -0.7075 15.2979 -37.2787 -0.5509 -17.8514 -0.2577 -6965.4074 -576.8565 -486.9898 1.1045 -24.6690 2.2816 -1.3039 11.7449 -2.7062 -1256.2867 -1253.4091 -182.4050 -0.0848 -16.8571 -2.0973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.0653999999999 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075711 0.000000 5.852431 5.267556 0.000000 3.563574 3.906345 4.794954 0.000000 6.539123 6.638268 2.676842 4.330871 0.000000 3.366393 3.084848 2.801843 2.371991 3.621192 0.000000 5.246206 5.440140 2.693320 2.957570 1.404896 2.427368 0.000000 8.358379 8.094239 2.935076 6.651019 2.528290 5.319818 3.757325 0.000000 6.923724 6.723136 1.860093 5.160101 1.326042 3.852094 2.305668 1.510179 0.000000 9.265892 9.197105 4.281543 7.174758 2.867810 6.286915 4.270524 1.547318 2.518489 0.000000 8.625215 8.601408 3.389651 7.505267 3.589892 5.909282 4.661543 1.555137 2.525708 2.561957 0.000000 4.580455 4.407596 1.843790 2.988006 2.273127 1.397413 1.329191 3.967941 2.476570 4.889758 4.669597 0.000000 2.794123 2.855339 4.144948 1.252447 4.397284 1.398485 3.019537 6.442224 4.936699 7.219158 7.137676 2.498816 0.000000 1.869268 1.885871 5.213846 2.409970 5.875148 2.465211 4.516893 7.775053 6.290951 8.662839 8.336571 3.814487 1.538650 0.000000 8.829393 8.176369 3.103136 7.064993 3.222362 5.639967 4.329746 1.110002 2.124445 2.170064 2.168336 4.363456 6.797544 8.081118 0.000000 9.060665 9.356827 4.607877 7.058555 2.824325 6.330925 4.178329 2.195699 2.804938 1.103276 2.826521 4.955853 7.176931 8.627246 3.095664 0.000000 10.294660 10.157611 5.100576 8.268464 3.962549 7.301714 5.361285 2.179751 3.468658 1.104663 2.787907 5.909508 8.283013 9.707405 2.491986 1.795023 0.000000 9.327685 9.104305 4.528857 6.871642 2.802047 6.254029 4.135251 2.203413 2.764936 1.102660 3.528993 4.885660 7.051861 8.541782 2.530180 1.779110 1.796026 0.000000 8.232761 8.064390 2.983894 7.474969 3.999463 5.610375 4.826962 2.219261 2.794029 3.533776 1.105021 4.524201 6.931365 7.989032 2.524952 3.851594 3.797967 4.392120 0.000000 9.723720 9.628430 4.386497 8.557201 4.510915 6.983008 5.677059 2.188655 3.476248 2.784838 1.104460 5.731649 8.214405 9.420748 2.500529 3.151093 2.554283 3.799717 1.789013 0.000000 8.375024 8.745607 3.758648 7.397541 3.570531 5.936474 4.582725 2.200027 2.806467 2.827325 1.104514 4.724655 7.084964 8.281439 3.093953 2.643657 3.162831 3.841672 1.790622 1.790495 0.000000 3.271812 2.573617 2.853714 3.231677 4.341371 1.025265 3.305715 5.667573 4.299471 6.809242 6.084043 2.077552 2.064707 2.526480 5.893520 6.920046 7.760803 6.868214 5.603032 7.138770 6.176623 0.000000 2.429452 2.441820 6.150314 2.546909 6.552629 3.375631 5.162778 8.597669 7.098104 9.381612 9.260310 4.643103 2.175273 1.095483 8.894387 9.331443 10.446724 9.163655 8.972461 10.340744 9.198090 3.560822 0.000000 1.1075156 0.1885794 0.1801611 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= 171 172 172 172 172 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 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 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= 5483 LenP2D= 17126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.18D-03 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1828.46943948617 -1827.51001167925 0.959427806920 -1828.32193530650 -0.811923627249 -1828.81514811599 -0.493212809488 -1828.80596970882 0.009178407168 -1828.81956916820 -0.013599459377 -1828.82576029368 -0.006191125480 -1828.82590752518 -0.000147231504 -1828.82595086098 -0.000043335793 -1828.82595573621 -0.000004875234 -1828.82604487067 -0.000089134463 -1828.82604501031 -0.000000139639 -1828.82604484406 0.000000166249 -1828.82604514575 -0.000000301685 -1828.82604517396 -0.000000028208 -1828.82604517556 -0.000000001608 -1828.82604517566 -0.000000000090 -1828.82604517566 -0.000000000003 -1828.82604517568 -0.000000000025 -1828.82604518 19 1.824239536898e+03 -6.697109578403e+03 1.857186492478e+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= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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. -1.14755979e+00 -1.26629211e-01 2.77925492e+00 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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020120027 -0.033207141 -0.005437219 0.020164399 0.033653913 -0.002397370 -0.000532369 -0.003634450 0.079810373 -0.007238458 0.001285828 -0.028344480 0.009232660 0.001491945 -0.033989139 0.027027871 0.000012695 -0.001371578 0.024173877 0.001338828 -0.029331265 -0.000485137 0.000074376 0.000495061 -0.091589990 -0.000353418 0.007613844 0.001305995 -0.006504831 -0.004543322 0.001356798 0.006832369 -0.003960328 0.022177757 0.001160987 -0.024018180 -0.008935832 -0.000749536 0.014595297 -0.022374047 -0.000770103 0.016554736 0.003213419 -0.000315976 0.006894992 0.001059461 0.000815928 -0.005251315 -0.005766110 0.000948238 0.002304667 0.002001760 -0.006146837 0.001691024 0.001990189 0.005971023 0.002234025 -0.005821875 -0.001153086 0.002248931 0.001036613 -0.000316354 -0.005340456 0.005779475 -0.000185384 0.004038344 0.002103519 -0.000249014 0.005503358 0.091589990 0.018969753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1828.86772649170 -1828.86774000933 -0.000013517623 -1828.86773966984 0.000000339483 -1828.86774009463 -0.000000424790 -1828.86774014244 -0.000000047809 -1828.86774014882 -0.000000006377 -1828.86774014961 -0.000000000788 -1828.86774014964 -0.000000000031 -1828.86774014966 -0.000000000018 -1828.86774015 9 1.822908113085e+03 -6.658297037121e+03 1.838665947258e+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= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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. (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 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 -100.738054 -100.733118 -88.145136 -18.788440 -14.092407 -14.051693 -14.050277 -10.057575 -10.047616 -10.028841 -9.989800 -9.942942 -9.905677 -9.894556 -9.216627 -9.211589 -7.746329 -7.042533 -7.038046 -7.028704 -7.028544 -7.023631 -7.022984 -5.767583 -5.764377 -5.757841 -1.004762 -0.971304 -0.910784 -0.842142 -0.790935 -0.774350 -0.754579 -0.724731 -0.675833 -0.631773 -0.612656 -0.600662 -0.561553 -0.521440 -0.489715 -0.462696 -0.452129 -0.440492 -0.434641 -0.417483 -0.406854 -0.399743 -0.391740 -0.380478 -0.365191 -0.350945 -0.332084 -0.324359 -0.316831 -0.316194 -0.308580 -0.305646 -0.295602 -0.288683 -0.273724 -0.271721 -0.250466 -0.238137 -0.227860 -0.115691 -0.088702 -0.073597 -0.059948 -0.028428 0.003623 0.012335 0.049097 0.076843 0.093586 0.102661 0.107103 0.117234 0.120893 0.137339 0.150746 0.160076 0.168382 0.171404 0.180448 0.181863 0.205485 0.214160 0.232202 0.240768 0.250558 0.260562 0.272032 0.277768 0.284141 0.286904 0.303058 0.321032 0.329587 0.330445 0.341265 0.345400 0.365352 0.384003 0.395275 0.398399 0.407279 0.431879 0.437870 0.453239 0.464280 0.498019 0.503835 0.527772 0.533496 0.542996 0.559676 0.568759 0.577537 0.583448 0.598729 0.611926 0.632917 0.639610 0.658841 0.676330 0.682558 0.696427 0.728968 0.753133 0.759785 0.778213 0.800002 0.838709 0.859960 0.869381 0.897764 0.917275 0.946835 0.954975 0.974692 1.000535 1.029562 1.043228 1.060578 1.086883 1.091177 1.119308 1.134935 1.138038 1.225413 1.306544 1.366613 1.395073 1.505723 1.630474 5.068859 5.080239 5.176336 5.841285 5.862368 5.865397 5.872732 5.876701 5.892191 7.420305 8.607292 8.659520 22.357312 22.383573 22.419197 22.511134 22.567362 22.613475 22.655243 31.420250 31.438661 31.525342 41.496656 191.682986 217.482304 217.532007 137.017017 137.017029 121.095863 29.116793 22.044612 22.046430 22.046750 15.957660 15.957522 15.955690 15.954113 15.958889 15.957174 15.956863 21.398423 21.398551 18.392554 20.479629 20.479001 20.497630 20.497891 20.497930 20.498656 17.455627 17.459622 17.470722 2.440945 1.998175 2.145838 2.361778 1.913249 3.164104 2.191159 1.723999 2.288881 1.410962 1.924081 1.637720 1.567389 1.729453 1.723172 1.526381 1.691722 1.449577 1.435444 1.520421 1.602436 1.753279 2.285257 1.550297 1.359088 1.058147 1.310652 1.556365 2.008406 1.275337 1.782075 2.239201 2.343850 2.549291 1.924618 1.875123 2.346259 1.839911 2.341370 2.317734 2.822871 2.085470 2.064030 2.206230 2.592137 2.533709 1.864644 1.456642 1.392820 1.279127 1.171980 2.141959 2.010786 1.189120 1.070703 1.345249 1.199533 1.541253 1.144503 1.296573 1.463232 1.526147 1.617730 1.363876 1.749481 1.402401 1.512140 1.742288 1.569170 1.760371 1.677013 1.712416 1.894434 1.204514 2.595714 1.825903 2.014173 1.989761 2.278764 2.329850 2.105594 2.722794 2.247151 2.351822 2.659593 2.993381 3.080247 2.346337 2.506934 2.467192 2.866724 2.619543 2.618738 2.399900 2.298464 2.297131 2.430232 2.442560 2.402440 2.917455 2.980393 3.191674 2.801576 2.776590 2.736533 2.679348 2.632224 2.725784 2.599905 3.018883 2.891450 3.219321 3.016851 3.109198 2.996276 3.136380 3.083361 2.902807 2.877896 2.630005 2.646004 2.653965 2.651618 2.872783 3.048308 3.557560 3.325369 3.539846 3.987944 5.074988 13.841608 13.888669 13.866669 16.521208 16.522080 16.549626 16.523016 16.521105 16.575289 29.796422 34.763477 34.761440 57.408479 57.401471 57.411186 57.382517 57.401320 57.395973 57.379429 80.083830 80.081549 80.044203 105.846013 495.293790 561.706766 561.760695 1.822908113085D+03 PT5350.900S Sat Sep 9 19:00:31 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 N N C C C C C C C H H H H H H H H H 0.120345 0.120487 0.344852 -0.102127 -0.010963 -0.372510 0.002030 -0.101603 -0.194536 -0.687478 -0.687610 -0.166339 0.346649 -0.852296 0.218817 0.244248 0.223217 0.219774 0.219808 0.223251 0.244245 0.327048 0.320691 0.00000 -14.05169 -14.05028 -10.05757 -10.04762 -10.02884 -9.98980 -9.94294 -9.90568 -9.89456 -9.21663 -9.21159 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74387 1.22398 0.97468 1.01150 1.09361 0.91906 1.80256 1.79312 1.79089 0.22754 0.22819 0.22843 0.91863 0.79963 0.77033 0.95620 0.75964 0.70612 0.74386 1.22398 0.97462 1.01156 1.09033 0.92219 1.80277 1.79863 1.78531 0.22752 0.22770 0.22905 0.92077 0.87007 0.69724 0.97715 0.87900 0.60677 0.74110 1.22726 0.97894 1.00643 1.09003 0.86874 1.79140 1.80057 1.80245 0.21154 0.21009 0.21002 0.61274 0.73086 0.75218 0.35173 0.67060 0.73824 1.13260 0.85906 0.98715 0.85669 1.32092 1.02882 1.00401 0.41537 0.21668 0.32440 1.16001 0.83000 0.90824 0.79423 0.87404 1.00803 0.96076 0.02913 0.23084 0.24992 1.15911 0.83117 0.82634 0.71131 0.95496 1.04261 1.13451 0.05993 0.21676 0.39089 1.16001 0.83002 0.91024 0.77150 0.88794 0.99507 0.95853 0.04731 0.20897 0.23987 1.17432 0.81413 0.72606 0.57632 0.82248 0.87922 0.92209 0.04730 0.01606 0.12988 1.17470 0.81378 0.78344 0.52562 0.92108 0.78486 0.78365 -0.08182 0.18184 0.22185 1.17425 0.81432 0.72681 0.69801 0.90001 0.89087 0.91543 0.18546 0.16071 0.19998 1.17427 0.81434 0.72661 0.69313 0.92074 0.85773 0.92063 0.20761 0.13134 0.21658 1.17452 0.81413 0.78337 0.41095 0.84526 0.84760 0.84149 0.00158 0.19033 0.19537 1.17451 0.81421 0.79082 0.20462 0.86607 0.84259 0.78150 0.00601 0.03875 0.13627 1.17471 0.81368 0.72786 0.99550 0.95585 0.82427 0.69692 0.22737 0.21360 0.09959 0.51081 0.25704 0.50807 0.26307 0.51044 0.28212 0.50920 0.25395 0.51074 0.26995 0.51018 0.26405 0.50859 0.26088 0.48237 0.17075 0.50121 0.13213 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 N N C C C C C C C H H H H H H H H H 0.052030 0.011463 0.205080 -0.145706 -0.045210 -0.327591 -0.009476 -0.107868 -0.109011 -0.665841 -0.662984 -0.104603 0.344648 -0.729355 0.232144 0.228854 0.207440 0.236843 0.219313 0.225765 0.230529 0.346880 0.366657 0.00000 -8.50874715e-01 1.36502486e+00 1.03519230e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1627 3.4695 2.6312 4.8619 -88.7700 -111.3213 -105.4307 -2.3387 -0.1555 -3.5205 13.0707 -9.4806 -3.5900 -2.3387 -0.1555 -3.5205 -142.3689 -27.8136 -103.9256 -36.3740 -23.6709 -22.9638 -33.9506 -10.2343 -26.0973 -2.6142 -6056.9680 -747.4247 -680.1253 -340.7849 -209.1715 -198.5749 -110.3730 -181.2361 -98.0051 -1224.9525 -1206.7606 -231.1776 -61.4722 -60.0754 -68.3489 0 -1828.8677401 7.668E-9 1.549E-5 9.7177206,-7.0486272,-2.6690934,-1.738747,-0.1155746,-2.6174282 C01 [X(C7H9Cl2N3O1S1)] -0.8508747 1.3650249 1.0351923 @ -0.000000247 0.000007446 -0.000005601 -0.000003083 -0.000016605 -0.000035775 -0.000002513 0.000010748 -0.000007956 0.000003539 0.000035923 0.000014566 0.000000259 0.000017584 -0.000004375 -0.000038237 0.000024465 -0.000009549 -0.000002379 -0.000024367 0.000021466 -0.000011320 0.000024307 -0.000007426 0.000004477 -0.000010601 -0.000001042 0.000000166 -0.000012608 -0.000004659 0.000005500 -0.000025624 0.000008037 0.000022266 0.000006047 -0.000000832 0.000008888 -0.000049534 -0.000036635 0.000005999 0.000017958 0.000049497 0.000000808 -0.000008505 0.000004395 0.000000420 0.000001322 -0.000000665 0.000001021 0.000002001 0.000000518 0.000001288 0.000002801 0.000001135 -0.000001627 0.000003067 0.000001477 0.000000212 0.000003030 0.000000455 -0.000002060 0.000003976 0.000000437 0.000005128 -0.000012733 0.000015788 0.000001496 -0.000000097 -0.000003254 245.0653999999999 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000167428 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9Cl2N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.0653999999999 0 1 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14938.inp" -scrdir="/scratch/" chk=000167428-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 000167428 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000101 0.000031 0.104955 0.032460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.502221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.8551763315 182 408 182 65 65 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 0 245.0653999999999 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.075711 0.000000 5.852432 5.267556 0.000000 3.563574 3.906345 4.794955 0.000000 6.539124 6.638268 2.676843 4.330872 0.000000 3.366393 3.084848 2.801843 2.371992 3.621193 0.000000 5.246207 5.440140 2.693320 2.957571 1.404896 2.427369 0.000000 8.358379 8.094239 2.935076 6.651020 2.528289 5.319818 3.757324 0.000000 6.923724 6.723137 1.860094 5.160102 1.326042 3.852095 2.305667 1.510178 0.000000 9.265893 9.197105 4.281544 7.174759 2.867810 6.286916 4.270524 1.547318 2.518489 0.000000 8.625215 8.601408 3.389650 7.505267 3.589891 5.909282 4.661542 1.555137 2.525707 2.561958 0.000000 4.580455 4.407596 1.843790 2.988007 2.273127 1.397413 1.329191 3.967941 2.476570 4.889759 4.669596 0.000000 2.794123 2.855338 4.144949 1.252448 4.397285 1.398485 3.019538 6.442224 4.936699 7.219158 7.137676 2.498817 0.000000 1.869269 1.885871 5.213846 2.409970 5.875148 2.465210 4.516893 7.775052 6.290952 8.662838 8.336571 3.814487 1.538650 0.000000 8.829393 8.176369 3.103136 7.064994 3.222362 5.639967 4.329746 1.110002 2.124445 2.170064 2.168336 4.363456 6.797545 8.081118 0.000000 9.060665 9.356828 4.607877 7.058556 2.824325 6.330925 4.178329 2.195699 2.804937 1.103277 2.826521 4.955853 7.176931 8.627246 3.095665 0.000000 10.294660 10.157611 5.100576 8.268464 3.962548 7.301713 5.361284 2.179750 3.468657 1.104663 2.787908 5.909508 8.283012 9.707404 2.491986 1.795023 0.000000 9.327685 9.104305 4.528857 6.871642 2.802047 6.254029 4.135250 2.203412 2.764936 1.102659 3.528993 4.885660 7.051861 8.541782 2.530180 1.779111 1.796026 0.000000 8.232761 8.064391 2.983895 7.474969 3.999463 5.610375 4.826962 2.219262 2.794029 3.533776 1.105021 4.524201 6.931366 7.989032 2.524952 3.851594 3.797967 4.392119 0.000000 9.723720 9.628430 4.386496 8.557202 4.510915 6.983008 5.677058 2.188655 3.476248 2.784838 1.104461 5.731649 8.214404 9.420747 2.500528 3.151093 2.554283 3.799717 1.789012 0.000000 8.375024 8.745606 3.758648 7.397541 3.570530 5.936473 4.582725 2.200027 2.806466 2.827325 1.104515 4.724655 7.084964 8.281438 3.093953 2.643657 3.162831 3.841671 1.790621 1.790496 0.000000 3.271812 2.573618 2.853714 3.231677 4.341371 1.025264 3.305715 5.667573 4.299471 6.809243 6.084043 2.077552 2.064706 2.526480 5.893520 6.920046 7.760802 6.868214 5.603032 7.138770 6.176623 0.000000 2.429452 2.441819 6.150314 2.546909 6.552629 3.375631 5.162779 8.597669 7.098104 9.381613 9.260309 4.643103 2.175273 1.095483 8.894387 9.331444 10.446723 9.163655 8.972461 10.340744 9.198090 3.560822 0.000000 C7H9Cl2N3OS 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 0 245.0653999999999 AuxInfo=1/0/N:10,11,8,14,13,9,12,1,2,6,5,7,4,3/E:(1,2)(8,9)/CRV:5.3,6.3,7.3,11.2,12.2,13.1/rA:23ClClSO1N2NN2CC3CCC3C3CHHHHHHHHH/rB:;;;;;s5;;s3s5s8;s8;s8;s3s6s7;s4s6;s1s2s13;s8;s10;s10;s10;s11;s11;s11;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1075154 0.1885793 0.1801611 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= 5483 LenP2D= 17126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.18D-03 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1828.53184255862 -1827.47531428648 1.056528272138 -1828.37243048304 -0.897116196556 -1828.85676106422 -0.484330581181 -1828.84650534587 0.010255718346 -1828.85394749335 -0.007442147473 -1828.86660854657 -0.012661053227 -1828.86780071193 -0.001192165361 -1828.86784499297 -0.000044281034 -1828.86785143949 -0.000006446521 -1828.86771777231 0.000133667180 -1828.86771595586 0.000001816452 -1828.86771821317 -0.000002257316 -1828.86771817305 0.000000040123 -1828.86771825652 -0.000000083466 -1828.86771825919 -0.000000002669 -1828.86771825959 -0.000000000408 -1828.86771825963 -0.000000000038 -1828.86771825966 -0.000000000028 -1828.86771826 19 1.822908100130e+03 -6.658296752813e+03 1.838665758092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 939523680 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= 1.06D-14 1.39D-09 XBig12= 3.42D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.06D-14 1.39D-09 XBig12= 2.62D+02 3.00D+00. 69 vectors produced by pass 2 Test12= 1.06D-14 1.39D-09 XBig12= 1.64D+00 1.51D-01. 69 vectors produced by pass 3 Test12= 1.06D-14 1.39D-09 XBig12= 1.66D-03 4.68D-03. 55 vectors produced by pass 4 Test12= 1.06D-14 1.39D-09 XBig12= 7.14D-07 6.45D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.39D-09 XBig12= 7.37D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.39D-09 XBig12= 1.28D-14 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.178 3.655 132.238 -0.085 0.892 94.802 305.853 6.595 345.012 1.717 -0.058 166.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922S Sat Sep 9 19:04:35 2017 -100.73805 -100.73311 -88.14516 -18.78844 -14.09241 -14.05169 -14.05028 -10.05758 -10.04761 -10.02885 -9.98980 -9.94294 -9.90567 -9.89456 -9.21662 -9.21158 -7.74635 -7.04253 -7.03804 -7.02870 -7.02854 -7.02362 -7.02298 -5.76760 -5.76439 -5.75786 -1.00476 -0.97130 -0.91078 -0.84214 -0.79093 -0.77435 -0.75458 -0.72473 -0.67583 -0.63177 -0.61266 -0.60066 -0.56155 -0.52144 -0.48971 -0.46270 -0.45213 -0.44049 -0.43464 -0.41749 -0.40686 -0.39974 -0.39174 -0.38048 -0.36519 -0.35095 -0.33209 -0.32436 -0.31683 -0.31620 -0.30858 -0.30564 -0.29560 -0.28867 -0.27373 -0.27174 -0.25047 -0.23814 -0.22786 -0.11569 -0.08870 -0.07360 -0.05995 -0.02843 0.00362 0.01233 0.04910 0.07685 0.09359 0.10265 0.10710 0.11723 0.12090 0.13734 0.15074 0.16007 0.16833 0.17142 0.18044 0.18186 0.20548 0.21417 0.23222 0.24074 0.25058 0.26054 0.27202 0.27776 0.28415 0.28694 0.30305 0.32100 0.32957 0.33045 0.34126 0.34535 0.36535 0.38399 0.39529 0.39840 0.40729 0.43187 0.43782 0.45323 0.46427 0.49801 0.50385 0.52777 0.53349 0.54289 0.55967 0.56877 0.57754 0.58346 0.59870 0.61193 0.63291 0.63960 0.65882 0.67632 0.68253 0.69643 0.72894 0.75313 0.75972 0.77819 0.80001 0.83873 0.86004 0.86938 0.89776 0.91725 0.94682 0.95496 0.97471 1.00055 1.02954 1.04321 1.06058 1.08689 1.09118 1.11930 1.13494 1.13803 1.22542 1.30654 1.36660 1.39511 1.50575 1.63047 5.06882 5.08021 5.17632 5.84127 5.86234 5.86541 5.87270 5.87670 5.89220 7.42029 8.60729 8.65952 22.35731 22.38356 22.41920 22.51113 22.56737 22.61348 22.65525 31.42025 31.43866 31.52534 41.49665 191.68296 217.48231 217.53201 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 N N C C C C C C C H H H H H H H H H 0.052019 0.011459 0.205349 -0.145703 -0.045173 -0.327668 -0.009491 -0.107733 -0.109212 -0.665897 -0.662926 -0.104678 0.344657 -0.729366 0.232125 0.228847 0.207449 0.236846 0.219301 0.225743 0.230509 0.346874 0.366668 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 N N C C C C C C C 0.052019 0.011459 0.205349 -0.145703 -0.045173 0.019206 -0.009491 0.124392 -0.109212 0.007245 0.012627 -0.104678 0.344657 -0.362698 0.00000 -6.86855770e-01 -1.78385805e+00 7.09737878e-02 2.04177633e+02 3.65507457e+00 1.32238075e+02 -8.54069360e-02 8.91839666e-01 9.48023983e+01 -27.9364 -6.6807 -3.6927 -3.2312 0.0031 0.0034 0.0040 16.9079 33.2063 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 -23.8871 15.7818 33.1865 38.0139 69.5264 109.2660 137.0325 168.1320 200.1260 205.0140 234.0912 243.1615 270.4351 289.9292 325.2413 380.2544 393.3637 434.0828 474.2453 535.8482 573.3541 584.1478 595.6303 623.9880 653.2395 680.8383 709.5380 745.2633 814.9901 864.3366 890.2286 922.8787 958.8861 987.1999 1015.7185 1094.4749 1121.7868 1139.4182 1175.6130 1183.9718 1187.1920 1224.9643 1282.0059 1319.7458 1381.5875 1397.9754 1457.4477 1461.2469 1466.8982 1477.9069 1490.1090 1496.1920 1503.3678 1643.7219 2973.3093 2985.0238 2997.4811 3084.6199 3090.9277 3097.9054 3106.9137 3165.5420 3497.2952 3.2188 11.3911 14.5668 6.5261 7.4734 5.6337 7.3350 6.4635 1.7395 1.6807 5.0509 1.7914 4.8261 2.7062 5.5568 6.3931 5.8175 4.0948 7.3521 7.7363 11.2687 3.1346 8.1763 4.0260 1.8053 5.4020 6.4080 9.4558 8.3914 3.1529 7.1386 1.1760 1.4501 4.8646 3.5830 1.7938 2.5805 4.1617 2.2249 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