Gaussian 09 GINC-KIMIK2025 CBGUSER 000290001 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 327.1409999999998 0 1 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29095.inp" -scrdir="/scratch/" chk=000290001.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290001 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 14 21 8 9 12 16 10 7 8 10 22 9 11 23 24 13 12 14 25 26 27 15 28 15 29 17 18 19 30 20 31 21 32 21 33 1.7247 1.7237 1.8344 1.7502 1.4477 1.3799 1.1975 1.5101 1.5361 1.536 1.1239 1.4083 1.3926 1.1074 1.1031 1.3874 1.5319 1.4026 1.0895 1.1061 1.1041 1.4034 1.0899 1.3957 1.0904 1.3989 1.4136 1.4011 1.0841 1.3879 1.09 1.3932 1.091 1.4045 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 12 7 7 7 8 8 10 6 6 9 3 3 3 6 6 23 3 3 7 5 5 6 7 7 14 4 4 4 10 10 26 9 9 15 1 1 11 13 13 14 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 8 10 22 10 22 22 9 11 11 6 23 24 23 24 24 7 13 13 6 12 12 14 25 25 10 26 27 26 27 27 15 28 28 11 15 15 14 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 94.4048 117.5457 109.1977 112.8198 106.9299 109.484 109.4252 108.9142 115.0132 125.3054 119.6492 107.1483 108.2915 108.8039 112.5021 112.3551 107.6229 112.1057 125.562 122.3323 124.563 123.2614 112.172 117.7306 121.6123 120.6438 103.7782 109.8633 109.1503 110.769 112.6926 110.3722 118.3385 121.4064 120.2548 118.4011 118.8112 122.7875 119.1609 120.2793 120.5591 125.9335 111.8484 122.2175 118.4364 122.0738 119.4898 118.7353 119.3571 121.9074 119.4155 120.0625 120.522 119.1423 120.6172 120.2406 119.1721 118.775 122.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 9 8 8 16 16 16 12 12 8 8 10 10 22 22 7 7 7 10 10 10 22 22 22 7 7 8 8 22 22 6 6 11 11 6 6 9 9 3 3 7 7 5 5 5 6 6 6 7 7 25 25 9 9 28 28 1 1 11 11 4 4 18 18 4 4 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 9 9 12 12 12 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 23 24 7 13 10 26 27 17 18 9 11 9 11 9 11 3 23 24 3 23 24 3 23 24 5 12 5 12 5 12 3 13 3 13 14 25 14 25 15 28 15 28 4 26 27 4 26 27 1 15 1 15 14 29 14 29 13 29 13 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 2 20 2 20 2 19 2 19 12.4587 -109.1311 134.164 -6.376 173.7426 176.2162 57.74 -63.4098 1.4154 -178.855 11.555 -170.5278 133.5391 -48.5437 -106.7458 71.1714 -15.0554 103.8487 -134.5035 -139.0289 -20.1248 101.5229 101.6723 -139.4237 -17.7759 -19.26 160.0746 102.5627 -78.1027 -137.824 41.5107 -2.0607 177.8251 179.8951 -0.2191 -177.5451 3.7729 0.283 -178.3989 179.813 -0.3621 -0.0569 179.768 -17.6539 100.1959 -135.6005 163.0013 -79.1488 45.0548 179.7821 -0.0852 -1.5226 178.6101 0.2543 179.9607 -179.5727 0.1338 179.945 0.2394 -0.1882 -179.8938 179.6719 -0.3705 -0.0314 179.9263 -179.6832 0.4673 0.0579 -179.7915 -0.0347 179.9715 -179.9935 0.0127 -0.0176 -179.9681 179.8278 -0.1227 -179.9485 0.0756 0.0453 -179.9306 179.9754 -0.0487 -0.074 179.902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 10313 LenP2D= 31956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00343 0.00457 0.00496 0.01328 0.01432 0.01676 0.01905 0.01999 0.02072 0.02076 0.02080 0.02091 0.02102 0.02108 0.02111 0.02129 0.02131 0.02135 0.02154 0.02166 0.02174 0.02316 0.03092 0.04454 0.04521 0.05045 0.05635 0.06430 0.06821 0.07334 0.10289 0.10968 0.11610 0.13557 0.13828 0.15450 0.15829 0.15998 0.16001 0.16007 0.16023 0.16077 0.17052 0.20607 0.21967 0.22045 0.22513 0.22766 0.23213 0.23686 0.24119 0.24691 0.24985 0.25001 0.25040 0.25356 0.26246 0.27152 0.27857 0.29686 0.30238 0.30437 0.31282 0.31695 0.32660 0.32927 0.33115 0.33276 0.33359 0.33658 0.34665 0.34721 0.34788 0.34816 0.34832 0.35073 0.35823 0.39411 0.40007 0.41292 0.42031 0.42231 0.44419 0.45272 0.45707 0.46024 0.46237 0.46578 0.47328 0.49210 0.52788 0.92454 RFO step: Lambda=-1.87304183D-08. 1 2 0.00039160 0.00000052 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.44569 3.44726 3.59666 3.45115 2.73310 2.66183 2.36062 2.90358 2.92819 2.91979 2.10013 2.68242 2.66300 2.08149 2.07853 2.66214 2.89392 2.66557 2.06815 2.10423 2.10608 2.67429 2.06760 2.66075 2.06650 2.67656 2.67651 2.67408 2.06712 2.65993 2.06656 2.65506 2.06669 2.66717 2.06642 1.55824 2.05135 1.86178 1.97125 1.88096 1.93290 1.91108 1.90438 1.98304 2.20710 2.09155 1.86101 1.88804 1.88301 1.92439 1.97233 1.93139 1.98065 2.18805 2.11447 2.13670 2.15847 1.98796 2.06731 2.12446 2.09130 1.91559 1.94998 1.94615 1.90195 1.88023 1.86779 2.08059 2.11244 2.09012 2.07189 2.07755 2.13374 2.07868 2.10311 2.10133 2.17685 2.00354 2.10279 2.08555 2.12526 2.07237 2.09418 2.07416 2.11485 2.08355 2.09786 2.10178 2.07847 2.10187 2.10284 2.08157 2.07979 2.12183 0.47773 -1.59192 2.60125 -0.25410 2.89470 -3.09403 1.07737 -1.01196 -0.01895 3.12291 0.41975 -2.78093 2.54718 -0.65350 -1.63112 1.45139 -0.57602 1.46970 -2.64187 -2.72751 -0.68179 1.48982 1.45486 -2.78261 -0.61100 -1.35964 1.79273 0.72726 -2.40355 2.83207 -0.29875 -0.05332 3.08141 -3.14013 -0.00540 -3.07519 0.08288 0.00399 -3.12113 3.13404 -0.01736 0.00016 3.13195 0.11257 2.25307 -2.00949 -3.03995 -0.89945 1.12117 -3.13551 0.00262 -0.01007 3.12806 0.00630 3.13562 -3.12562 0.00371 3.13029 0.00096 -0.00782 -3.13716 3.13994 -0.00424 -0.00194 3.13708 -3.14021 0.00014 0.00163 -3.14120 0.00077 -3.14157 -3.13832 0.00252 -0.00016 3.14068 -3.14048 0.00035 -3.14106 0.00071 0.00128 -3.14013 3.14075 -0.00102 -0.00008 3.14133 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00006 0.00004 0.00003 0.00057 0.00062 0.00062 -0.00073 -0.00065 -0.00001 -0.00005 -0.00003 -0.00007 -0.00003 -0.00007 0.00004 0.00006 0.00006 0.00007 0.00009 0.00009 0.00012 0.00013 0.00013 -0.00001 -0.00005 -0.00003 -0.00007 -0.00007 -0.00011 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00018 0.00017 0.00012 0.00022 0.00022 0.00016 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00007 0.00004 -0.00002 -0.00005 -0.00009 -0.00008 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00009 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00007 0.00000 0.00004 -0.00008 0.00013 -0.00005 -0.00005 -0.00003 0.00002 0.00001 -0.00007 -0.00004 -0.00007 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00006 -0.00001 0.00013 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00012 -0.00006 -0.00007 -0.00001 0.00001 0.00000 -0.00007 -0.00002 -0.00008 0.00016 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00010 -0.00007 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00006 0.00015 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00014 0.00000 0.00004 -0.00010 -0.00008 0.00099 0.00108 0.00114 -0.00130 -0.00094 0.00011 0.00016 0.00027 0.00032 0.00019 0.00024 -0.00016 -0.00014 -0.00001 -0.00026 -0.00024 -0.00011 -0.00020 -0.00018 -0.00006 -0.00023 -0.00030 -0.00013 -0.00020 -0.00018 -0.00025 0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00004 0.00001 0.00009 0.00003 0.00001 0.00005 0.00002 0.00039 0.00034 0.00034 0.00046 0.00041 0.00042 0.00001 0.00003 -0.00007 -0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00036 0.00026 -0.00003 -0.00013 -0.00034 -0.00030 0.00001 0.00005 0.00003 -0.00003 0.00012 0.00006 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00002 0.00000 0.00000 3.44571 3.44728 3.59671 3.45121 2.73311 2.66182 2.36064 2.90356 2.92822 2.91972 2.10013 2.68242 2.66303 2.08148 2.07852 2.66213 2.89399 2.66554 2.06813 2.10425 2.10606 2.67428 2.06760 2.66075 2.06650 2.67655 2.67650 2.67408 2.06713 2.65994 2.06656 2.65507 2.06669 2.66716 2.06642 1.55822 2.05133 1.86178 1.97127 1.88095 1.93302 1.91102 1.90431 1.98303 2.20712 2.09155 1.86095 1.88802 1.88293 1.92455 1.97231 1.93141 1.98063 2.18805 2.11448 2.13680 2.15840 1.98793 2.06729 2.12448 2.09130 1.91556 1.94999 1.94612 1.90189 1.88038 1.86775 2.08058 2.11245 2.09011 2.07191 2.07752 2.13376 2.07868 2.10309 2.10135 2.17681 2.00356 2.10281 2.08554 2.12525 2.07239 2.09417 2.07418 2.11484 2.08354 2.09786 2.10179 2.07847 2.10187 2.10285 2.08156 2.07978 2.12185 0.47787 -1.59192 2.60129 -0.25419 2.89461 -3.09304 1.07845 -1.01082 -0.02025 3.12198 0.41986 -2.78078 2.54745 -0.65318 -1.63093 1.45162 -0.57618 1.46956 -2.64188 -2.72777 -0.68203 1.48972 1.45465 -2.78280 -0.61105 -1.35988 1.79242 0.72713 -2.40376 2.83189 -0.29900 -0.05331 3.08141 -3.14017 -0.00544 -3.07523 0.08292 0.00400 -3.12104 3.13407 -0.01735 0.00020 3.13197 0.11296 2.25341 -2.00915 -3.03949 -0.89904 1.12159 -3.13550 0.00264 -0.01014 3.12801 0.00629 3.13560 -3.12560 0.00371 3.13028 0.00096 -0.00785 -3.13717 3.14029 -0.00398 -0.00197 3.13695 -3.14056 -0.00017 0.00164 -3.14115 0.00080 3.14158 -3.13820 0.00258 -0.00014 3.14067 -3.14050 0.00031 -3.14106 0.00071 0.00134 -3.14007 3.14073 -0.00104 -0.00008 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.002121 0.000391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.403684e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 14 21 8 9 12 16 10 7 8 10 22 9 11 23 24 13 12 14 25 26 27 15 28 15 29 17 18 19 30 20 31 21 32 21 33 1.8234 1.8242 1.9033 1.8263 1.4463 1.4086 1.2492 1.5365 1.5495 1.5451 1.1113 1.4195 1.4092 1.1015 1.0999 1.4087 1.5314 1.4106 1.0944 1.1135 1.1145 1.4152 1.0941 1.408 1.0935 1.4164 1.4164 1.4151 1.0939 1.4076 1.0936 1.405 1.0936 1.4114 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 12 7 7 7 8 8 10 6 6 9 3 3 3 6 6 23 3 3 7 5 5 6 7 7 14 4 4 4 10 10 26 9 9 15 1 1 11 13 13 14 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 8 10 22 10 22 22 9 11 11 6 23 24 23 24 24 7 13 13 6 12 12 14 25 25 10 26 27 26 27 27 15 28 28 11 15 15 14 29 29 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 19 20 20 89.2808 117.5334 106.672 112.9444 107.7708 110.7468 109.4967 109.1131 113.6201 126.4577 119.8372 106.6282 108.1769 107.8886 110.2593 113.0062 110.6605 113.4828 125.3659 121.15 122.4237 123.6713 113.9019 118.4481 121.7228 119.8224 109.7553 111.7254 111.5061 108.9735 107.7292 107.0167 119.2091 121.0337 119.7549 118.7107 119.0346 122.2544 119.0993 120.4994 120.3975 124.7244 114.7946 120.481 119.4932 121.7686 118.738 119.9875 118.8407 121.1718 119.3784 120.1983 120.4233 119.0878 120.4284 120.4838 119.2649 119.163 121.5721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 9 8 8 16 16 16 12 12 8 8 10 10 22 22 7 7 7 10 10 10 22 22 22 7 7 8 8 22 22 6 6 11 11 6 6 9 9 3 3 7 7 5 5 5 6 6 6 7 7 25 25 9 9 28 28 1 1 11 11 4 4 18 18 4 4 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 9 9 12 12 12 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 23 24 7 13 10 26 27 17 18 9 11 9 11 9 11 3 23 24 3 23 24 3 23 24 5 12 5 12 5 12 3 13 3 13 14 25 14 25 15 28 15 28 4 26 27 4 26 27 1 15 1 15 14 29 14 29 13 29 13 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 2 20 2 20 2 19 2 27.3721 -91.2101 149.0407 -14.5586 165.8539 -177.275 61.7287 -57.9812 -1.0856 178.9296 24.0499 -159.3358 145.9427 -37.443 -93.456 83.1583 -33.0033 84.2077 -151.3679 -156.2747 -39.0638 85.3607 83.3571 -159.4319 -35.0075 -77.9019 102.7156 41.669 -137.7135 162.2654 -17.1171 -3.0553 176.5517 -179.9163 -0.3093 -176.1953 4.7486 0.2283 -178.8277 179.567 -0.9946 0.0091 179.4474 6.4499 129.0914 -115.1354 -174.1764 -51.5349 64.2383 -179.6516 0.1499 -0.5771 179.2244 0.3608 179.658 -179.0848 0.2124 179.3527 0.0547 -0.4482 -179.7462 179.905 -0.2428 -0.111 179.7412 -179.921 0.0078 0.0935 -179.9776 0.0442 180.0012 -179.8125 0.1445 -0.009 179.9475 -179.9362 0.0203 -179.9695 0.0406 0.0736 -179.9163 179.9517 -0.0583 -0.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 327.1409999999998 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.036041 0.000000 6.207400 11.348758 0.000000 7.574086 5.846828 5.947433 0.000000 5.251421 8.388853 4.505841 2.591296 0.000000 5.269892 9.276921 2.717797 3.722854 2.424937 0.000000 3.975455 10.595713 2.627079 4.882429 2.857328 1.510148 0.000000 6.453341 9.523911 1.834432 4.230284 3.336354 1.536101 2.483091 0.000000 4.466766 11.663075 1.750173 5.957103 3.945990 2.462195 1.408316 2.630858 0.000000 5.610409 8.111521 3.963224 2.344996 1.197460 1.536045 2.537571 2.508594 3.663330 0.000000 2.691360 10.964359 3.951451 5.307722 3.078058 2.578933 1.392641 3.821209 2.421414 3.104509 0.000000 6.893917 6.746380 4.937335 1.447735 2.406816 2.546007 3.866786 3.187652 4.958408 1.531890 4.432087 0.000000 3.995280 12.948820 2.795041 7.177029 4.941692 3.772401 2.449107 4.000228 1.387376 4.864564 2.839505 6.239166 0.000000 1.724729 12.328148 4.483851 6.642408 4.262670 3.825283 2.392641 4.846170 2.742053 4.442254 1.402643 5.820894 2.413808 0.000000 2.691281 13.258728 4.062461 7.476335 5.071832 4.310582 2.807112 4.944232 2.396409 5.182877 2.456783 6.606592 1.403397 1.395733 0.000000 8.804501 4.475256 7.116816 1.379891 3.955381 4.921674 6.171353 5.327251 7.248644 3.653642 6.584348 2.418211 8.501783 7.941254 8.810687 0.000000 9.490751 3.995503 7.541551 2.475199 4.941476 5.359553 6.727526 5.710083 7.794823 4.362313 7.202237 2.874460 9.101222 8.598741 9.462184 1.398895 0.000000 9.533836 3.985499 8.128075 2.313952 4.620648 6.033337 7.164693 6.402251 8.220522 4.634265 7.487290 3.656539 9.412201 8.778895 9.665217 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97430 1.00993 1.08633 0.92634 1.80192 1.78511 1.80207 0.22703 0.22816 0.22761 0.91696 0.70559 0.91235 0.91999 0.56932 0.95720 0.74381 1.22406 0.97422 1.01013 1.08560 0.92540 1.78349 1.80242 1.80323 0.22826 0.22763 0.22696 0.68547 0.91632 0.93331 0.53069 0.96589 0.94833 0.74101 1.22739 0.97736 1.00744 1.07618 0.85496 1.78977 1.79695 1.81095 0.21199 0.21088 0.20879 0.59429 0.68466 0.86237 0.28973 0.49491 0.89166 1.13230 0.85933 0.94556 0.90287 0.98974 1.31071 1.14742 0.17275 0.45383 0.32117 1.13249 0.85913 0.98249 0.83773 1.34236 0.97923 1.07456 0.39414 0.29127 0.19076 1.17424 0.81392 0.72043 0.63176 0.88715 0.85887 0.91616 0.03024 0.05481 0.17264 1.17432 0.81383 0.75353 0.33581 0.87857 0.92372 0.81088 -0.13302 -0.31837 0.15113 1.17427 0.81416 0.71571 0.81262 0.84946 0.85865 0.96473 0.16231 0.10379 0.31378 1.17431 0.81379 0.74115 0.71147 0.94968 0.86365 0.82391 0.09380 0.05249 0.25686 1.17456 0.81376 0.78823 0.35413 0.92652 0.71798 0.84275 0.05733 0.13899 0.05403 1.17431 0.81396 0.74906 0.53240 0.91419 0.93818 0.78977 0.06692 0.15427 0.20914 1.17433 0.81404 0.74380 0.66550 0.82442 0.96219 0.83756 0.09444 0.18694 0.11739 1.17431 0.81408 0.74966 0.51515 0.91715 0.93158 0.79360 0.05370 0.06739 0.21294 1.17435 0.81397 0.75052 0.61312 0.94334 0.80848 0.85295 0.02465 -0.05579 0.24724 1.17436 0.81407 0.75272 0.52411 0.93430 0.90731 0.78530 0.13992 -0.02792 0.22235 1.17441 0.81404 0.77925 0.26694 0.77410 0.82466 0.95873 -0.06451 0.18807 -0.08633 1.17427 0.81417 0.74770 0.50269 0.92790 0.81690 0.91642 0.03048 0.28063 0.12053 1.17433 0.81409 0.75230 0.54294 0.92180 0.78366 0.93167 0.04065 0.22775 0.17612 1.17435 0.81405 0.75059 0.52312 0.91557 0.77957 0.93351 0.00390 0.21436 0.09199 1.17437 0.81408 0.75483 0.49928 0.93417 0.77443 0.91838 0.04172 0.22528 0.04056 1.17434 0.81402 0.75174 0.60794 0.79387 0.85888 0.95523 -0.05725 0.24778 0.02417 0.50413 0.23778 0.50897 0.19868 0.51054 0.21861 0.51365 0.22015 0.50820 0.25372 0.51335 0.24025 0.51525 0.23127 0.51324 0.22813 0.52027 0.22475 0.51120 0.21781 0.51362 0.23337 0.51305 0.22924 -0.1853 -1.8979 3.3549 3.8590 -158.0534 -147.7856 -138.9001 2.9990 -0.3565 0.2564 -9.8071 0.4608 9.3463 2.9990 -0.3565 0.2564 -175.8252 -17.0777 -20.5829 22.8989 -40.6545 -43.9556 49.4354 -4.2586 -7.9901 -15.1787 -16731.4173 -1994.9483 -550.1222 51.4209 -169.3790 -147.0008 175.7124 -161.1968 164.5055 -3211.2142 -2709.3692 -433.1149 37.3926 -51.0739 -36.8732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.1409999999998 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.809896 0.000000 6.429509 12.176663 0.000000 6.556720 6.030181 6.556679 0.000000 6.084695 8.751767 4.555098 2.735103 0.000000 5.419920 9.439202 2.776932 3.831006 2.453061 0.000000 4.099264 10.190205 2.723260 4.666865 3.225884 1.536507 0.000000 6.545165 10.611362 1.903270 4.907594 2.926995 1.549529 2.475479 0.000000 4.610746 11.575165 1.826270 6.017246 4.242498 2.474576 1.419478 2.621152 0.000000 5.685195 8.334309 4.149179 2.436021 1.249189 1.545085 2.568875 2.546474 3.756742 0.000000 2.790247 9.796208 4.063001 4.612221 3.696715 2.630588 1.409197 3.818379 2.447698 3.099394 0.000000 5.989142 6.895631 5.343260 1.446292 2.454975 2.578731 3.532294 3.798682 4.852928 1.531399 3.697332 0.000000 4.111030 12.507369 2.880625 7.087299 5.377180 3.802956 2.463383 4.004271 1.408742 4.968393 2.849378 5.990317 0.000000 1.823379 10.885116 4.607262 5.934484 4.943329 3.884464 2.422662 4.851164 2.787396 4.476396 1.410557 5.089047 2.433778 0.000000 2.792712 12.188632 4.169595 7.052689 5.674870 4.361089 2.833684 4.950056 2.435779 5.263542 2.468201 6.089443 1.415172 1.408008 0.000000 7.302425 4.625849 7.773274 1.408578 4.140216 5.011434 5.827790 6.150169 7.207357 3.751291 5.638343 2.441172 8.238624 6.904812 8.106523 0.000000 7.575111 4.113808 8.075549 2.502619 5.090827 5.356412 6.170275 6.578954 7.521963 4.401631 5.976434 2.886478 8.534391 7.206874 8.395067 1.416372 0.000000 8.127164 4.108208 8.934605 2.379799 4.893711 6.203433 6.970126 7.252379 8.350707 4.807256 6.697408 3.705446 9.344047 7.900289 9.143900 1.416350 2.459133 0.000000 8.617376 2.794211 9.462510 3.769457 6.444377 6.760823 7.542794 7.975012 8.895252 5.809769 7.265870 4.300288 9.868040 8.428863 9.657650 2.445807 1.415061 2.831504 0.000000 9.102208 2.798050 10.199856 3.686006 6.284865 7.444842 8.204800 8.533710 9.600721 6.118059 7.864721 4.884113 10.570505 9.023999 10.309935 2.445438 2.838329 1.407573 2.458169 0.000000 9.310038 1.824210 10.416875 4.206567 6.931021 7.664914 8.435988 8.831729 9.824105 6.519648 8.095585 5.102472 10.788355 9.243348 10.524645 2.801640 2.434564 2.430009 1.404999 1.411405 0.000000 5.757450 9.116059 3.171423 4.001544 3.312673 1.111342 2.153667 2.187603 2.992110 2.178727 3.078912 2.578930 4.255373 4.297796 4.789283 4.956645 5.005331 6.274334 6.356934 7.393055 7.409606 0.000000 6.747002 10.840546 2.478637 4.939963 2.512925 2.190043 2.924466 1.101475 3.075159 2.641730 4.127529 4.088428 4.339118 5.118139 5.229128 6.277929 6.923327 7.220862 8.322328 8.565934 9.033591 3.080723 0.000000 7.504697 10.572342 2.473519 5.150052 3.490055 2.223300 3.415400 1.099909 3.553744 3.043104 4.740254 4.036276 4.932516 5.826881 5.929708 6.279547 6.601319 7.401413 7.946924 8.618010 8.839335 2.430851 1.810516 0.000000 2.904386 8.791885 4.913780 3.822384 3.497493 2.915042 2.192134 4.305157 3.451910 2.876145 1.094418 3.102476 3.943415 2.173215 3.450235 4.734656 5.098555 5.745171 6.342237 6.868404 7.108885 3.269437 4.563741 5.132529 0.000000 5.229033 6.896217 5.462216 2.126949 3.202766 2.757060 3.313975 4.215625 4.683019 2.166548 3.172975 1.113509 5.661308 4.482602 5.578333 2.775663 2.874880 4.092844 4.230728 5.133216 5.169641 2.566314 4.649502 4.565553 2.465984 0.000000 6.868371 6.845442 5.423994 2.125013 3.117065 2.837753 4.060587 3.837008 5.242901 2.150983 4.463958 1.114490 6.477102 5.854743 6.738017 2.746263 2.834848 4.062132 4.184084 5.092914 5.122672 2.501602 4.285033 3.768432 4.003653 1.791185 0.000000 4.968994 13.565833 3.079746 8.103768 6.250038 4.658045 3.458425 4.574602 2.184245 5.898846 3.943456 6.982489 1.094129 3.426058 2.176401 9.277281 9.563399 10.388976 10.903250 11.628374 11.843841 5.078071 4.881111 5.421894 5.037394 6.696331 7.401005 0.000000 2.919792 13.033624 5.061340 8.044613 6.697717 5.454201 3.927127 5.994677 3.432192 6.332893 3.453898 7.127767 2.183898 2.176353 1.093545 9.062332 9.335398 10.061974 10.556699 11.199076 11.408127 5.857441 6.238952 6.970692 4.343256 6.565867 7.798107 2.513198 0.000000 7.213793 4.959230 7.405810 2.803920 5.022441 4.784745 5.596473 6.038355 6.886554 4.112441 5.489699 2.602879 7.900729 6.714136 7.824483 2.198656 1.093874 3.460220 2.165048 3.932009 3.418439 4.255027 6.536902 6.024926 4.721441 2.385767 2.354601 8.899680 8.772754 0.000000 8.176343 4.982099 8.937903 2.554797 4.604716 6.296730 7.021245 7.228520 8.363998 4.799265 6.764061 3.998152 9.339893 7.937539 9.150324 2.167083 3.440070 1.093575 3.924838 2.184182 3.432091 6.551585 7.031699 7.446617 5.851598 4.516054 4.494426 10.365989 10.055988 4.354393 0.000000 9.045629 2.923363 9.886714 4.673922 7.259321 7.273659 8.032381 8.501571 9.337770 6.499609 7.762697 4.969066 10.281985 8.876486 10.071704 3.439865 2.180666 3.925123 1.093647 3.446938 2.174000 6.724538 8.960790 8.415127 6.884200 4.764803 4.717860 11.295257 10.946712 2.491140 5.018484 0.000000 9.850854 2.928257 11.108562 4.555468 7.008663 8.372601 9.108795 9.412718 10.501728 6.982738 8.734991 5.846386 11.451220 9.858055 11.157744 3.439834 3.931804 2.176253 3.446217 1.093501 2.180298 8.391664 9.358745 9.512143 7.726576 6.136308 6.096739 12.509946 12.023775 5.025422 2.527439 4.345916 0.000000 0.4011118 0.0855229 0.0748274 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13203 NPrTT= 65454 LenC2= 10413 LenP2D= 32143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.08D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2083.87772652578 -2083.88817067644 -0.010444150657 -2084.14239346912 -0.254222792682 -2084.08611495140 0.056278517723 -2084.22879617174 -0.142681220336 -2084.23057823150 -0.001782059766 -2084.23084401549 -0.000265783992 -2084.23095344116 -0.000109425663 -2084.23095683964 -0.000003398484 -2084.23117114979 -0.000214310149 -2084.23117108249 0.000000067297 -2084.23117120979 -0.000000127294 -2084.23117161615 -0.000000406360 -2084.23117164770 -0.000000031549 -2084.23117164883 -0.000000001133 -2084.23117164891 -0.000000000076 -2084.23117164892 -0.000000000016 -2084.23117165 17 2.078194826768e+03 -8.598588150695e+03 2.595447619342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29031832e-02 -7.46679225e-01 1.31991419e+00 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 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013531823 0.045017803 -0.007146493 0.047421809 0.003467041 0.005768439 -0.012980868 -0.047871427 0.005518476 -0.009525530 -0.000600653 0.000553943 -0.010784280 0.030431400 -0.068747127 -0.003104724 0.016170560 0.011344847 -0.000023708 0.001918673 -0.001800650 0.020141315 -0.007396357 -0.000478549 0.008699687 0.012915296 0.000285065 0.006830643 -0.028215115 0.075360694 0.000935899 0.000144707 0.000061505 0.007977837 0.001657607 -0.015192763 -0.011891245 -0.001922563 -0.002622483 0.008881663 -0.020290374 0.004301357 -0.006544939 -0.004017874 -0.000890648 0.001237422 0.002174699 -0.014613293 -0.002145337 -0.000415517 0.002675958 -0.001593969 -0.000380022 0.001436600 0.001116181 -0.000944473 0.007049392 0.005899978 0.001500436 -0.005931238 -0.023833816 -0.001608091 -0.003871528 0.003258362 -0.002942779 -0.006947809 -0.001707344 0.002007812 0.000608006 -0.001521439 0.000552328 -0.000894020 0.001253221 0.002413620 0.000130607 -0.003612773 0.000420081 0.005000137 -0.004284998 -0.002404640 0.005340526 -0.001878137 -0.001949716 -0.000411733 -0.002023183 0.001264443 -0.000619852 -0.003975280 -0.001313033 0.005081722 -0.001785706 0.000005076 -0.001046212 0.001569596 -0.000110651 0.001597339 0.001525486 0.000321704 -0.000900217 0.075360694 0.015158625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2084.25800205777 -2084.25803641442 -0.000034356641 -2084.25803573299 0.000000681426 -2084.25803665810 -0.000000925112 -2084.25803667598 -0.000000017875 -2084.25803668732 -0.000000011340 -2084.25803668779 -0.000000000478 -2084.25803668785 -0.000000000060 -2084.25803668790 -0.000000000049 -2084.25803669 9 2.076875738012e+03 -8.563005111319e+03 2.578280735477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072430. IVT= 221404 IEndB= 221404 NGot= 939524096 MDV= 381138527 LenX= 381138527 LenY= 381071522 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711243 -100.706265 -88.107650 -18.816769 -18.790017 -10.024301 -9.993960 -9.987130 -9.978982 -9.972179 -9.958456 -9.958010 -9.952333 -9.951258 -9.938979 -9.935569 -9.934882 -9.933970 -9.932796 -9.931862 -9.925900 -9.190244 -9.185272 -7.708731 -7.016068 -7.011076 -7.002208 -7.001928 -6.997228 -6.996997 -5.731761 -5.727433 -5.717775 -1.003859 -0.983217 -0.834417 -0.817186 -0.801455 -0.770648 -0.757652 -0.733014 -0.714520 -0.703220 -0.686606 -0.668153 -0.653776 -0.590260 -0.587959 -0.571798 -0.551001 -0.544056 -0.512001 -0.509191 -0.476350 -0.465317 -0.463234 -0.450323 -0.447367 -0.438216 -0.430678 -0.417365 -0.410920 -0.403014 -0.396992 -0.395844 -0.375171 -0.373163 -0.363422 -0.360009 -0.354313 -0.352318 -0.345071 -0.340205 -0.332140 -0.321769 -0.311976 -0.307665 -0.306632 -0.277218 -0.272711 -0.272442 -0.255805 -0.253252 -0.250655 -0.231794 -0.209595 -0.199140 -0.099709 -0.067731 -0.061194 -0.057249 -0.046913 -0.031088 -0.019810 -0.019026 0.019275 0.027502 0.047245 0.067231 0.080084 0.082512 0.086114 0.103462 0.112833 0.115588 0.118391 0.124472 0.136228 0.138869 0.142452 0.148642 0.152354 0.160927 0.181836 0.187055 0.189245 0.192410 0.203397 0.206756 0.215275 0.227267 0.233511 0.240882 0.248249 0.255024 0.259634 0.270946 0.276710 0.285713 0.295538 0.308616 0.311226 0.318013 0.319266 0.329317 0.335971 0.338233 0.343305 0.349714 0.350913 0.355198 0.362158 0.365994 0.370875 0.377202 0.382330 0.383198 0.387140 0.390948 0.394575 0.399085 0.404562 0.410292 0.418221 0.421389 0.427862 0.440051 0.446513 0.451991 0.463752 0.474245 0.486578 0.496996 0.498694 0.511561 0.527869 0.533964 0.553401 0.571165 0.589531 0.594837 0.603986 0.604583 0.612794 0.616881 0.623619 0.632812 0.645741 0.675206 0.682733 0.684629 0.696758 0.710515 0.721676 0.735851 0.752006 0.777381 0.780771 0.785827 0.800681 0.827478 0.844324 0.850276 0.880236 0.889400 0.908197 0.918857 0.926769 0.934365 0.954514 0.959184 0.965146 0.979178 1.004452 1.014079 1.025579 1.033076 1.056367 1.093500 1.095429 1.123391 1.126802 1.158923 1.160176 1.174994 1.219841 1.226105 1.260781 1.295022 1.335506 1.403245 1.420514 1.450660 1.677497 1.782578 5.109852 5.131776 5.206133 5.868263 5.871682 5.899682 5.902514 5.902864 5.906305 7.468572 8.799720 8.811635 22.245271 22.275459 22.444728 22.488748 22.506895 22.541170 22.548710 22.562242 22.573061 22.600154 22.637190 22.659963 22.666869 22.671787 22.750760 22.767048 41.515515 41.541023 191.730409 217.700975 217.714569 137.016883 137.016904 121.096018 29.115670 29.116449 15.955039 15.956323 15.957101 15.956314 15.956637 15.953739 15.955862 15.956719 15.954358 15.953632 15.954940 15.955115 15.954944 15.954869 15.955228 15.954567 21.398125 21.398097 18.392746 20.479037 20.479047 20.497647 20.497593 20.497636 20.497542 17.453712 17.459433 17.473309 2.500984 2.687350 1.624018 1.854404 2.093548 2.293706 1.979875 1.906226 1.767382 1.643664 1.805713 2.015473 2.056663 1.684083 1.501614 1.664287 1.638318 1.668868 1.432378 1.599083 1.157005 1.472689 1.171511 1.456647 1.611443 1.478974 1.489143 1.413278 1.346382 1.468425 1.634238 1.772972 1.482474 1.230882 1.343934 1.406287 1.906950 1.490576 1.605514 1.759323 1.693231 1.673409 1.709791 1.969035 2.002266 2.387788 2.385061 2.082850 1.778185 1.368196 1.158525 2.252625 1.866324 1.823064 2.082915 1.405562 1.402774 1.620403 1.700623 2.153397 2.514075 2.648486 2.144417 2.035269 1.390448 1.698558 1.630580 1.710735 1.536312 1.479485 1.480404 1.231121 1.513584 1.604396 1.378818 1.363731 1.561453 1.423002 1.451029 1.379179 1.299380 1.329834 1.584274 1.376469 1.225416 1.354196 1.507743 1.802115 1.323126 1.550251 1.401279 1.335511 1.530876 1.383551 1.426892 1.547372 1.272817 1.663773 1.538819 1.643205 1.361016 1.777960 2.011371 1.526792 1.869476 1.753365 1.838725 1.848809 1.803474 1.995653 1.899483 1.654992 2.027747 1.912493 1.787346 2.089466 1.864598 2.030347 2.100474 2.506934 1.833946 2.020384 2.062701 2.134426 2.134314 1.994366 1.808676 1.880001 2.333936 1.867570 2.697726 2.595303 2.168763 2.453510 2.265795 2.424413 2.931374 3.172085 2.234938 2.404155 2.414563 2.677088 2.518252 2.687740 2.511897 2.484651 3.226948 3.086001 2.567223 2.636129 2.714328 2.640495 2.587195 2.823334 2.657461 2.883218 2.546723 2.759549 2.681636 2.665837 2.736243 2.854197 2.837686 2.818876 3.063437 2.965369 2.965159 3.030360 2.986567 3.014209 3.034527 2.899339 3.042649 3.029308 2.838965 3.145596 3.151335 3.317610 2.856028 2.731257 2.640756 2.747367 3.102494 2.894042 2.696731 2.708802 2.823121 3.023905 3.077280 3.064918 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31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97465 1.01024 1.08837 0.92973 1.80310 1.78219 1.80221 0.22724 0.22891 0.22788 0.92825 0.66171 0.91076 0.96457 0.57373 0.97383 0.74383 1.22402 0.97456 1.01045 1.08746 0.92876 1.78611 1.79963 1.80182 0.22867 0.22805 0.22738 0.71078 0.87823 0.91156 0.65060 0.92385 0.94318 0.74106 1.22732 0.97832 1.00707 1.08185 0.87138 1.79398 1.79172 1.80931 0.21163 0.21199 0.20936 0.64247 0.61279 0.83685 0.47199 0.40779 0.87215 1.13232 0.85934 0.94591 0.90700 1.01141 1.26722 1.15527 0.20384 0.41887 0.33729 1.13257 0.85907 0.98506 0.85632 1.29409 0.99515 1.06818 0.40906 0.34183 0.19210 1.17428 0.81398 0.72213 0.63522 0.87778 0.85634 0.91233 0.06870 0.05954 0.14919 1.17438 0.81391 0.75429 0.35783 0.87760 0.90490 0.80276 -0.24983 -0.23163 0.18894 1.17435 0.81417 0.71741 0.81840 0.77858 0.89561 0.96035 0.12806 0.13579 0.30661 1.17441 0.81386 0.73619 0.72836 0.93646 0.84321 0.80202 0.07350 0.03842 0.26012 1.17465 0.81374 0.78854 0.38344 0.88527 0.70154 0.85867 0.08880 0.14603 0.02226 1.17433 0.81398 0.74792 0.54985 0.93295 0.90844 0.79044 0.15973 0.04810 0.22434 1.17434 0.81407 0.74229 0.65894 0.82398 0.93960 0.85422 0.08643 0.17464 0.14099 1.17435 0.81410 0.75106 0.54225 0.93777 0.90470 0.77850 0.14303 -0.00891 0.23095 1.17448 0.81397 0.74709 0.65396 0.94922 0.75257 0.83565 -0.01723 -0.03892 0.24824 1.17439 0.81410 0.75405 0.53373 0.92186 0.91892 0.77277 0.05458 0.05991 0.22456 1.17446 0.81407 0.77730 0.29198 0.78326 0.81003 0.94042 -0.04048 0.16217 -0.07436 1.17432 0.81418 0.74819 0.51973 0.90970 0.82079 0.90785 0.08783 0.24874 0.08299 1.17435 0.81411 0.75161 0.55175 0.88587 0.79819 0.94158 0.05299 0.20813 0.17947 1.17438 0.81407 0.75185 0.53702 0.88189 0.78928 0.94312 -0.00001 0.19357 0.12122 1.17439 0.81411 0.75556 0.51401 0.91065 0.78804 0.91420 0.10336 0.20349 0.00470 1.17448 0.81403 0.74807 0.64575 0.77519 0.82956 0.93554 0.00153 0.21116 -0.01723 0.51036 0.23402 0.50583 0.17712 0.51023 0.22704 0.51204 0.23292 0.50752 0.24880 0.50507 0.25498 0.51286 0.23406 0.51071 0.22855 0.51622 0.23321 0.50951 0.22347 0.51141 0.23372 0.51099 0.22936 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 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.055208 -0.058920 0.220992 -0.238459 -0.133434 -0.269502 0.606845 -0.729327 -0.406551 0.137057 -0.350082 -0.409481 -0.267807 -0.119032 -0.228871 0.361143 -0.314332 -0.358063 -0.206394 -0.182522 -0.118062 0.255626 0.317055 0.262728 0.255041 0.243678 0.239950 0.253084 0.260744 0.250569 0.267019 0.254867 0.259650 0.00000 -4.72746843e-01 -7.02605049e-01 1.18251804e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2016 -1.7858 3.0057 3.6969 -152.0613 -148.5739 -144.3702 -3.7204 -4.1717 -4.6415 -3.7261 -0.2388 3.9649 -3.7204 -4.1717 -4.6415 -215.2264 -95.2509 -55.1558 0.9230 -30.2992 -54.8323 36.8780 -6.8756 -20.5428 -14.0529 -14213.7325 -2982.8311 -670.7742 -1273.7525 -390.4985 -988.2980 -32.0930 -28.4901 -27.4246 -3052.9339 -2379.0057 -636.0047 -49.9336 -13.4406 -297.7148 0 -2084.2580367 5.577E-9 1.29E-5 -2.7702904,-0.177534,2.9478245,-2.7660263,-3.1015791,-3.4508692 C01 [X(C16H12Cl2O2S1)] -0.4727468 -0.702605 1.182518 @ -0.000004499 -0.000000615 -0.000002423 -0.000000087 0.000003869 0.000002198 -0.000007468 -0.000018566 0.000008326 0.000000462 0.000028745 -0.000016487 0.000026956 0.000007471 -0.000025638 0.000016353 0.000015081 -0.000020807 0.000004287 -0.000019712 0.000007640 0.000018274 0.000005240 -0.000015500 -0.000002063 0.000024684 -0.000004701 -0.000069214 -0.000019074 0.000029360 0.000001131 0.000024040 -0.000002800 0.000014299 -0.000023674 0.000030959 -0.000001839 -0.000009191 0.000000213 0.000012921 -0.000012558 -0.000003384 0.000000922 -0.000000229 -0.000003821 0.000016774 -0.000022111 -0.000001533 -0.000005149 0.000007653 0.000003791 -0.000008127 -0.000005396 0.000000958 -0.000000169 0.000003387 0.000002038 0.000003182 0.000008686 0.000004124 -0.000003568 0.000002523 -0.000001139 0.000004326 -0.000004464 0.000001644 -0.000004885 -0.000014912 0.000003761 -0.000002795 0.000001423 0.000004033 -0.000008368 -0.000003786 -0.000003160 -0.000005976 0.000001105 0.000002349 0.000008504 0.000017361 0.000000035 0.000000773 -0.000000308 -0.000002262 -0.000003714 -0.000004216 -0.000002614 -0.000000981 0.000000953 0.000000713 0.000002652 0.000000998 0.000001259 -0.000002113 0.000004615 0.000001880 -0.000000799 0.000000977 0.000000987 327.1409999999998 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000290001 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.1409999999998 0 1 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30211.inp" -scrdir="/scratch/" chk=000290001-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 000290001 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000138 0.000041 0.099908 0.029993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.388184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.5906448209 258 588 258 87 87 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 33 33 33 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 0 0 0 0 0 0 0 0 0 0 327.1409999999998 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.809895 0.000000 6.429509 12.176663 0.000000 6.556720 6.030181 6.556679 0.000000 6.084695 8.751766 4.555097 2.735103 0.000000 5.419920 9.439202 2.776931 3.831007 2.453061 0.000000 4.099265 10.190206 2.723259 4.666865 3.225884 1.536507 0.000000 6.545166 10.611361 1.903270 4.907594 2.926995 1.549529 2.475478 0.000000 4.610746 11.575165 1.826269 6.017247 4.242498 2.474576 1.419478 2.621152 0.000000 5.685196 8.334309 4.149178 2.436021 1.249188 1.545085 2.568876 2.546474 3.756743 0.000000 2.790247 9.796208 4.063000 4.612222 3.696715 2.630587 1.409197 3.818379 2.447698 3.099395 0.000000 5.989142 6.895631 5.343259 1.446292 2.454975 2.578732 3.532294 3.798682 4.852928 1.531398 3.697332 0.000000 4.111030 12.507369 2.880625 7.087299 5.377181 3.802956 2.463383 4.004272 1.408741 4.968394 2.849378 5.990317 0.000000 1.823379 10.885115 4.607262 5.934484 4.943330 3.884465 2.422662 4.851164 2.787396 4.476397 1.410557 5.089048 2.433779 0.000000 2.792713 12.188632 4.169594 7.052689 5.674870 4.361088 2.833684 4.950056 2.435779 5.263543 2.468200 6.089443 1.415172 1.408009 0.000000 7.302425 4.625849 7.773274 1.408577 4.140215 5.011434 5.827791 6.150169 7.207358 3.751291 5.638343 2.441172 8.238624 6.904812 8.106523 0.000000 7.575110 4.113808 8.075548 2.502618 5.090826 5.356412 6.170275 6.578954 7.521962 4.401631 5.976434 2.886477 8.534390 7.206874 8.395067 1.416372 0.000000 8.127163 4.108208 8.934604 2.379799 4.893711 6.203433 6.970127 7.252379 8.350707 4.807256 6.697409 3.705446 9.344047 7.900289 9.143900 1.416350 2.459132 0.000000 8.617376 2.794210 9.462510 3.769457 6.444377 6.760824 7.542795 7.975012 8.895252 5.809769 7.265871 4.300288 9.868041 8.428864 9.657651 2.445808 1.415061 2.831504 0.000000 9.102208 2.798050 10.199856 3.686006 6.284865 7.444843 8.204801 8.533710 9.600721 6.118059 7.864722 4.884113 10.570506 9.023999 10.309935 2.445438 2.838329 1.407573 2.458169 0.000000 9.310038 1.824209 10.416875 4.206567 6.931020 7.664914 8.435989 8.831728 9.824105 6.519648 8.095585 5.102472 10.788355 9.243348 10.524646 2.801640 2.434565 2.430009 1.404999 1.411405 0.000000 5.757451 9.116059 3.171422 4.001544 3.312672 1.111341 2.153667 2.187602 2.992110 2.178728 3.078912 2.578931 4.255373 4.297796 4.789283 4.956646 5.005331 6.274334 6.356935 7.393056 7.409607 0.000000 6.747001 10.840546 2.478637 4.939963 2.512925 2.190043 2.924465 1.101475 3.075160 2.641730 4.127529 4.088427 4.339118 5.118140 5.229127 6.277928 6.923326 7.220861 8.322328 8.565934 9.033591 3.080722 0.000000 7.504697 10.572342 2.473519 5.150052 3.490055 2.223299 3.415399 1.099909 3.553744 3.043104 4.740253 4.036277 4.932515 5.826881 5.929708 6.279548 6.601319 7.401413 7.946924 8.618011 8.839336 2.430851 1.810516 0.000000 2.904386 8.791885 4.913780 3.822385 3.497494 2.915042 2.192134 4.305157 3.451910 2.876147 1.094418 3.102477 3.943415 2.173215 3.450235 4.734657 5.098555 5.745172 6.342238 6.868405 7.108886 3.269438 4.563741 5.132529 0.000000 5.229032 6.896217 5.462216 2.126949 3.202766 2.757060 3.313976 4.215624 4.683019 2.166548 3.172975 1.113509 5.661308 4.482602 5.578333 2.775664 2.874880 4.092844 4.230728 5.133216 5.169641 2.566314 4.649501 4.565553 2.465984 0.000000 6.868371 6.845441 5.423994 2.125013 3.117065 2.837754 4.060587 3.837008 5.242901 2.150983 4.463958 1.114490 6.477102 5.854744 6.738017 2.746264 2.834847 4.062132 4.184084 5.092915 5.122672 2.501602 4.285032 3.768432 4.003654 1.791185 0.000000 4.968995 13.565833 3.079746 8.103768 6.250038 4.658044 3.458424 4.574602 2.184245 5.898847 3.943456 6.982489 1.094128 3.426058 2.176400 9.277281 9.563398 10.388976 10.903250 11.628374 11.843841 5.078071 4.881111 5.421893 5.037394 6.696331 7.401005 0.000000 2.919792 13.033624 5.061340 8.044613 6.697717 5.454200 3.927126 5.994677 3.432192 6.332894 3.453898 7.127767 2.183898 2.176353 1.093545 9.062331 9.335398 10.061973 10.556699 11.199076 11.408127 5.857440 6.238952 6.970691 4.343255 6.565866 7.798107 2.513198 0.000000 7.213792 4.959230 7.405809 2.803919 5.022441 4.784745 5.596473 6.038354 6.886554 4.112440 5.489699 2.602879 7.900728 6.714135 7.824483 2.198656 1.093874 3.460220 2.165049 3.932009 3.418439 4.255027 6.536901 6.024926 4.721441 2.385766 2.354601 8.899680 8.772753 0.000000 8.176343 4.982099 8.937903 2.554797 4.604716 6.296731 7.021246 7.228520 8.363998 4.799265 6.764062 3.998152 9.339893 7.937539 9.150324 2.167082 3.440070 1.093576 3.924839 2.184183 3.432092 6.551585 7.031698 7.446617 5.851599 4.516054 4.494426 10.365989 10.055987 4.354394 0.000000 9.045629 2.923363 9.886714 4.673921 7.259321 7.273659 8.032382 8.501571 9.337770 6.499609 7.762698 4.969066 10.281986 8.876486 10.071704 3.439865 2.180666 3.925122 1.093646 3.446938 2.174000 6.724539 8.960789 8.415128 6.884201 4.764803 4.717860 11.295257 10.946712 2.491140 5.018484 0.000000 9.850854 2.928257 11.108562 4.555468 7.008663 8.372602 9.108795 9.412718 10.501728 6.982738 8.734992 5.846386 11.451220 9.858055 11.157744 3.439834 3.931804 2.176253 3.446217 1.093501 2.180299 8.391664 9.358744 9.512144 7.726577 6.136309 6.096739 12.509946 12.023775 5.025423 2.527439 4.345916 0.000000 C16H12Cl2O2S 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 0 0 0 0 0 0 0 0 0 0 327.1409999999998 AuxInfo=1/0/N:19,20,15,17,18,13,11,12,8,21,14,16,7,6,10,9,2,1,5,4,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:33ClClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s3s6;s3s7;s5s6;s7;s4s10;s9;s1s11;s13s14;s4;s16;s16;s17;s18;s2s19s20;s6;s8;s8;s11;s12;s12;s13;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4011118 0.0855229 0.0748274 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= 13203 NPrTT= 65454 LenC2= 10413 LenP2D= 32143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.08D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2083.92606405931 -2083.89635677281 0.029707286498 -2084.15153337838 -0.255176605572 -2084.09620743399 0.055325944388 -2084.25520966255 -0.159002228562 -2084.25741487742 -0.002205214866 -2084.25782707552 -0.000412198101 -2084.25798476499 -0.000157689470 -2084.25799222195 -0.000007456964 -2084.25796539159 0.000026830366 -2084.25796496104 0.000000430550 -2084.25796550397 -0.000000542937 -2084.25796583007 -0.000000326094 -2084.25796590346 -0.000000073388 -2084.25796590632 -0.000000002865 -2084.25796590652 -0.000000000197 -2084.25796590650 0.000000000022 -2084.25796590655 -0.000000000055 -2084.25796591 18 2.076876535871e+03 -8.563007370074e+03 2.578282223475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072850. IVT= 221824 IEndB= 221824 NGot= 939524096 MDV= 381138107 LenX= 381138107 LenY= 381071102 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= 33411 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566861126. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.88D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.34D+02 1.73D+00. 99 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.23D-01 1.28D-01. 99 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 9.91D-04 4.43D-03. 89 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.95D-07 3.95D-05. 21 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.98D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.30D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 509 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.737 -19.457 204.392 -5.385 3.277 144.831 483.687 -50.351 376.718 -13.530 6.494 302.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2722.300S 2018-04-12T21:39:12.000+02:00 -100.71121 -100.70626 -88.10763 -18.81676 -18.79001 -10.02429 -9.99396 -9.98712 -9.97897 -9.97217 -9.95845 -9.95800 -9.95232 -9.95124 -9.93897 -9.93556 -9.93487 -9.93396 -9.93279 -9.93185 -9.92589 -9.19021 -9.18527 -7.70872 -7.01604 -7.01107 -7.00218 -7.00190 -6.99722 -6.99699 -5.73175 -5.72742 -5.71776 -1.00385 -0.98321 -0.83441 -0.81718 -0.80145 -0.77064 -0.75764 -0.73301 -0.71452 -0.70322 -0.68660 -0.66815 -0.65377 -0.59025 -0.58795 -0.57179 -0.55100 -0.54405 -0.51200 -0.50919 -0.47634 -0.46531 -0.46323 -0.45032 -0.44736 -0.43821 -0.43067 -0.41736 -0.41092 -0.40301 -0.39699 -0.39584 -0.37516 -0.37315 -0.36341 -0.36000 -0.35431 -0.35231 -0.34507 -0.34020 -0.33213 -0.32177 -0.31197 -0.30766 -0.30663 -0.27721 -0.27271 -0.27244 -0.25580 -0.25325 -0.25065 -0.23178 -0.20959 -0.19913 -0.09971 -0.06773 -0.06119 -0.05724 -0.04691 -0.03106 -0.01979 -0.01902 0.01930 0.02752 0.04726 0.06725 0.08009 0.08252 0.08612 0.10347 0.11285 0.11559 0.11840 0.12448 0.13623 0.13886 0.14246 0.14865 0.15237 0.16093 0.18183 0.18707 0.18926 0.19242 0.20341 0.20680 0.21528 0.22728 0.23353 0.24092 0.24828 0.25505 0.25965 0.27106 0.27672 0.28572 0.29557 0.30862 0.31128 0.31800 0.31927 0.32932 0.33598 0.33826 0.34331 0.34976 0.35094 0.35521 0.36219 0.36603 0.37087 0.37723 0.38235 0.38324 0.38718 0.39097 0.39462 0.39914 0.40462 0.41031 0.41825 0.42146 0.42787 0.44010 0.44653 0.45202 0.46380 0.47427 0.48660 0.49705 0.49870 0.51157 0.52793 0.53400 0.55343 0.57120 0.58954 0.59485 0.60400 0.60460 0.61281 0.61690 0.62364 0.63284 0.64573 0.67522 0.68272 0.68465 0.69686 0.71048 0.72168 0.73584 0.75203 0.77743 0.78081 0.78589 0.80073 0.82750 0.84434 0.85031 0.88025 0.88941 0.90822 0.91886 0.92678 0.93439 0.95454 0.95920 0.96516 0.97920 1.00446 1.01409 1.02560 1.03309 1.05638 1.09354 1.09543 1.12338 1.12680 1.15893 1.16020 1.17501 1.21990 1.22611 1.26079 1.29503 1.33553 1.40328 1.42055 1.45067 1.67753 1.78257 5.10988 5.13179 5.20618 5.86829 5.87165 5.89969 5.90249 5.90287 5.90629 7.46859 8.79970 8.81167 22.24528 22.27547 22.44474 22.48876 22.50691 22.54119 22.54872 22.56226 22.57308 22.60016 22.63720 22.65998 22.66688 22.67180 22.75077 22.76706 41.51552 41.54103 191.73043 217.70098 217.71460 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 24 25 26 27 28 29 30 31 32 33 Cl Cl S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.055227 -0.058908 0.221017 -0.238530 -0.133497 -0.269277 0.607097 -0.729311 -0.406707 0.136984 -0.350152 -0.409386 -0.267906 -0.118985 -0.228825 0.361318 -0.314500 -0.358013 -0.206420 -0.182536 -0.118059 0.255560 0.317010 0.262735 0.254997 0.243642 0.239941 0.253090 0.260728 0.250607 0.266993 0.254873 0.259646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O C C C C C C C C C C C C C C C C -0.055227 -0.058908 0.221017 -0.238530 -0.133497 -0.013717 0.607097 -0.149566 -0.406707 0.136984 -0.095155 0.074198 -0.014817 -0.118985 0.031903 0.361318 -0.063893 -0.091020 0.048454 0.077110 -0.118059 0.00000 5.70025900e-01 -5.98873236e-01 -1.19658322e+00 2.91736907e+02 -1.94573399e+01 2.04392057e+02 -5.38462975e+00 3.27716769e+00 1.44830966e+02 -6.3134 -3.5073 -0.0016 -0.0015 -0.0004 1.0715 10.5559 20.5348 31.2085 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 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|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 10.4662 20.3268 31.1783 39.2002 71.7550 82.4172 115.8870 126.3600 155.5243 161.5553 166.8392 197.6636 235.3683 264.3204 286.3056 301.3024 315.2798 315.8909 376.7278 400.7270 415.6106 424.8657 454.3664 472.0328 497.9821 517.6299 529.7499 562.9471 587.9966 623.9474 627.3834 665.3895 696.4452 697.9764 725.6227 733.4243 791.0956 801.4824 814.8853 826.8255 831.7359 871.8023 902.1777 926.4471 940.6993 947.1929 956.6776 964.3219 991.7761 997.6908 1030.9911 1041.2930 1071.8550 1074.1490 1077.2959 1109.7609 1130.4207 1147.0791 1175.6177 1189.8189 1203.5841 1220.0484 1246.1400 1258.2053 1269.3949 1290.2908 1307.4571 1349.7374 1364.3998 1376.7652 1395.1278 1404.5129 1437.7924 1442.8054 1454.2110 1475.4008 1573.3409 1585.2495 1587.5961 1605.7031 1662.8040 2913.4765 2954.7382 2961.5198 3047.2342 3132.4405 3153.3835 3154.3165 3155.9377 3163.5015 3174.9484 3177.2320 3182.8157 13.3527 4.4882 7.5045 7.4834 5.8944 10.6711 9.3908 9.4803 3.4032 4.9158 4.1787 7.2283 6.1874 6.5371 7.8800 6.0723 13.0318 7.5271 10.7762 4.9133 3.0313 3.2822 4.7175 5.4326 2.7281 4.1878 5.9517 3.7930 7.5311 7.1893 4.8255 4.9778 5.8494 3.5649 5.2585 4.2283 4.9841 1.3380 1.3505 1.5091 4.5661 1.4236 3.6963 1.3666 1.8854 1.3797 1.3625 2.5926 3.9989 3.5344 4.6302 3.5653 2.5325 2.4590 2.0635 1.3161 1.6805 1.3267 1.1762 2.2226 1.0867 4.0746 1.2757 1.2750 1.3937 1.2608 1.3682 1.7641 7.1537 4.1365 3.8081 3.6899 1.2171 1.9187 1.1866 2.2346 7.6899 7.2971 7.5041 6.7536 9.2333 1.0554 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