Gaussian 09 GINC-KIMIK2069 CBGUSER 000295390 EM64L-G09RevD.01 22-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 315.6680999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8030.inp" -scrdir="/scratch/" chk=000295390.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295390 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 21 16 3 4 7 9 8 8 10 22 15 12 13 11 14 16 17 15 23 18 24 19 25 20 21 26 27 28 20 29 21 30 31 32 1.7295 1.4459 1.4385 1.7191 1.7379 1.2189 1.2183 1.4201 1.0342 1.4802 1.394 1.4007 1.4227 1.4073 1.3997 1.4921 1.404 1.1025 1.3995 1.0997 1.3958 1.0957 1.4061 1.3956 1.1021 1.1029 1.0972 1.395 1.0917 1.3961 1.0916 1.0978 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 10 5 5 6 2 2 12 7 7 11 10 10 16 9 9 15 9 9 18 10 10 19 8 8 12 1 1 11 11 11 11 26 26 27 13 13 20 14 14 21 15 15 18 16 16 19 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 9 7 9 9 10 22 22 6 15 15 12 13 13 11 14 14 16 17 17 15 23 23 18 24 24 19 25 25 12 20 20 11 21 21 26 27 28 27 28 28 20 29 29 21 30 30 18 31 31 19 32 32 121.9598 102.9425 108.5254 109.9794 108.6849 103.0857 126.2996 118.7926 114.8283 125.3725 117.2642 117.3633 120.5298 119.1281 120.3375 119.1482 120.6925 120.1528 117.2468 123.2542 119.4987 118.9471 121.6126 119.4396 120.3554 119.9496 119.6929 120.2839 121.031 118.6031 119.5185 119.3437 121.1378 118.6377 118.1009 123.2607 110.9275 110.9122 113.9689 106.7228 107.0581 106.882 120.045 120.0062 119.9486 120.6919 119.5068 119.8001 119.1737 119.6452 121.181 118.3243 120.7276 120.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 7 7 2 2 22 22 5 5 6 6 2 2 13 13 2 2 12 12 7 7 14 14 7 7 11 11 10 10 17 17 10 10 10 16 16 16 9 9 23 23 9 9 24 24 10 10 25 25 8 8 12 12 1 1 11 11 13 13 29 29 14 14 30 30 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 22 10 22 10 22 12 13 12 13 12 13 11 14 11 14 12 20 12 20 15 23 15 23 18 24 18 24 16 17 16 17 19 25 19 25 1 21 1 21 26 27 28 26 27 28 8 20 8 20 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 15 31 15 31 16 32 16 32 -173.0802 3.4983 -41.6694 134.9091 74.0825 -109.339 166.8079 -12.4184 32.1692 -147.057 -84.5051 96.2687 -162.6002 16.4763 20.7036 -160.22 -179.3882 0.5713 0.6853 -179.3552 -179.9349 -0.2584 -0.7181 178.9584 179.7883 0.3133 0.5606 -178.9145 177.1645 -3.0428 -1.9171 177.8756 -176.8553 6.4828 2.2119 -174.45 -179.4151 0.2948 0.7841 -179.5061 119.1704 -122.411 -1.7409 -61.0414 57.3772 178.0474 -179.6197 0.4215 0.6967 -179.2621 -0.0886 -179.9383 179.3878 -0.4619 -0.8295 179.5608 175.9126 -3.6971 -179.9185 -0.0308 0.0404 179.928 -179.2399 0.2399 1.0488 -179.4714 -0.2077 179.9065 179.6421 -0.2437 -0.7779 179.7435 178.8306 -0.648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 10563 LenP2D= 33224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.91D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00166 0.00536 0.00626 0.00713 0.01159 0.01624 0.01678 0.01795 0.01924 0.02026 0.02055 0.02079 0.02088 0.02093 0.02116 0.02128 0.02137 0.02141 0.02156 0.02159 0.02244 0.02352 0.02474 0.07221 0.07368 0.08555 0.09318 0.09723 0.09842 0.13010 0.13995 0.15226 0.15385 0.15789 0.15969 0.15996 0.16001 0.16022 0.16060 0.16065 0.16261 0.18038 0.19340 0.20359 0.21949 0.22225 0.22461 0.23032 0.23929 0.24762 0.24912 0.24965 0.25019 0.25550 0.25952 0.26946 0.29106 0.31190 0.31704 0.33363 0.33512 0.33532 0.33686 0.33743 0.33908 0.34187 0.34282 0.34611 0.34690 0.34889 0.35157 0.40604 0.40976 0.41803 0.42050 0.42814 0.42921 0.44727 0.44894 0.45478 0.45998 0.46019 0.46238 0.48053 0.49553 0.52903 0.87868 0.95471 0.96164 RFO step: Lambda=-6.84347402D-08. 1 2 0.00139490 0.00000075 0.00000031 0.00000015 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 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 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 3.46545 3.07108 3.05879 3.67134 3.60003 2.43648 2.43423 2.68415 1.95538 2.81798 2.64719 2.65694 2.71867 2.68722 2.67086 2.86404 2.66630 2.06722 2.67299 2.07013 2.65842 2.06695 2.66752 2.66371 2.07875 2.09269 2.09244 2.66755 2.06743 2.67165 2.06774 2.06582 2.06592 2.16136 1.81538 1.87680 1.85735 1.85958 1.87830 2.03373 1.80114 2.02719 2.17533 2.05274 2.05512 2.06362 2.05532 2.16413 2.11214 2.05150 2.11922 2.02604 2.10407 2.15297 2.02673 2.14069 2.11553 2.05970 2.09718 2.12574 2.09208 2.07152 2.11952 2.06776 2.07671 2.13869 2.09076 2.03696 2.15538 1.93895 1.94858 1.94267 1.86957 1.87933 1.88134 2.10022 2.09056 2.09239 2.09817 2.09718 2.08759 2.07671 2.08051 2.12594 2.07448 2.09631 2.11236 2.78438 0.54105 -1.19130 2.84855 0.79657 -1.44676 2.80514 -0.32067 0.45468 -2.67113 -1.53170 1.62568 -1.97437 1.19449 0.15422 -2.96010 -3.12999 0.00520 0.01316 -3.13483 3.14018 -0.02428 -0.01826 3.10047 3.13191 0.02554 0.00709 -3.09928 -3.08243 0.04394 0.03082 -3.12599 3.11960 -0.00971 0.00540 -3.12391 3.11282 -0.04390 -0.01308 3.11339 3.02862 -1.16879 0.93447 -0.12934 1.95643 -2.22349 -3.13400 0.01423 0.03010 -3.10486 0.00890 -3.12776 3.11466 -0.02200 -0.03127 3.13424 3.09769 -0.01998 -3.13440 -0.00128 0.00052 3.13365 -3.13644 -0.00222 0.01984 -3.12913 -0.01249 3.13780 3.12417 -0.00872 0.01931 -3.11484 3.13711 0.00296 -0.00003 0.00005 -0.00009 0.00005 0.00007 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 0.00002 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 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00021 -0.00029 0.00000 -0.00008 -0.00021 -0.00026 -0.00021 -0.00026 0.00014 0.00020 0.00013 0.00020 0.00019 0.00014 0.00024 0.00019 0.00027 0.00022 0.00019 0.00021 0.00017 0.00014 0.00009 0.00008 0.00003 0.00002 0.00001 0.00001 0.00009 0.00009 0.00004 0.00004 -0.00003 -0.00003 -0.00008 -0.00007 -0.00007 -0.00006 -0.00003 0.00002 0.00002 0.00006 0.00002 0.00001 0.00003 0.00002 -0.00011 -0.00016 -0.00012 -0.00016 3.46532 3.07126 3.05870 3.67208 3.60040 2.43640 2.43419 2.68414 1.95537 2.81793 2.64712 2.65695 2.71874 2.68721 2.67089 2.86405 2.66636 2.06721 2.67300 2.07012 2.65845 2.06695 2.66753 2.66376 2.07875 2.09268 2.09244 2.66755 2.06743 2.67162 2.06774 2.06582 2.06593 2.16110 1.81567 1.87677 1.85748 1.85968 1.87806 2.03338 1.80112 2.02750 2.17533 2.05273 2.05512 2.06379 2.05508 2.16420 2.11226 2.05141 2.11918 2.02608 2.10406 2.15294 2.02673 2.14086 2.11536 2.05965 2.09718 2.12580 2.09212 2.07155 2.11945 2.06775 2.07677 2.13864 2.09080 2.03695 2.15534 1.93899 1.94849 1.94275 1.86957 1.87932 1.88133 2.10023 2.09058 2.09236 2.09815 2.09715 2.08763 2.07674 2.08053 2.12588 2.07452 2.09626 2.11238 2.78297 0.53950 -1.19277 2.84694 0.79516 -1.44831 2.80526 -0.32035 0.45508 -2.67053 -1.53138 1.62620 -1.97373 1.19513 0.15479 -2.95953 -3.12977 0.00544 0.01337 -3.13461 3.14035 -0.02404 -0.01831 3.10048 3.13170 0.02525 0.00709 -3.09936 -3.08264 0.04367 0.03061 -3.12626 3.11974 -0.00951 0.00553 -3.12371 3.11300 -0.04376 -0.01285 3.11358 3.02889 -1.16857 0.93466 -0.12912 1.95660 -2.22335 -3.13391 0.01431 0.03012 -3.10484 0.00891 -3.12776 3.11475 -0.02191 -0.03124 3.13428 3.09766 -0.02000 -3.13448 -0.00135 0.00045 3.13358 -3.13647 -0.00221 0.01986 -3.12906 -0.01247 3.13782 3.12420 -0.00871 0.01920 -3.11500 3.13699 0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.006615 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.055315e-07 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 1 2 2 2 2 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 21 16 3 4 7 9 8 8 10 22 15 12 13 11 14 16 17 15 23 18 24 19 25 20 21 26 27 28 20 29 21 30 31 32 1.8338 1.6251 1.6186 1.9428 1.9051 1.2893 1.2881 1.4204 1.0347 1.4912 1.4008 1.406 1.4387 1.422 1.4134 1.5156 1.4109 1.0939 1.4145 1.0955 1.4068 1.0938 1.4116 1.4096 1.1 1.1074 1.1073 1.4116 1.094 1.4138 1.0942 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 10 5 5 6 2 2 12 7 7 11 10 10 16 9 9 15 9 9 18 10 10 19 8 8 12 1 1 11 11 11 11 26 26 27 13 13 20 14 14 21 15 15 18 16 16 19 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 7 9 7 9 9 10 22 22 6 15 15 12 13 13 11 14 14 16 17 17 15 23 23 18 24 24 19 25 25 12 20 20 11 21 21 26 27 28 27 28 28 20 29 29 21 30 30 18 31 31 19 32 32 123.8369 104.0139 107.5326 106.4184 106.5463 107.6185 116.5243 103.1978 116.1496 124.637 117.6133 117.7496 118.2367 117.7611 123.9955 121.0166 117.5422 121.4222 116.0838 120.5542 123.3558 116.1233 122.6522 121.2112 118.0124 120.1595 121.7962 119.8672 118.6895 121.4395 118.4739 118.9869 122.5381 119.7917 116.7089 123.4941 111.0937 111.6456 111.3065 107.1188 107.6776 107.793 120.3339 119.7802 119.8853 120.2164 120.1595 119.6101 118.9867 119.2043 121.8072 118.8592 120.1099 121.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 7 7 2 2 22 22 5 5 6 6 2 2 13 13 2 2 12 12 7 7 14 14 7 7 11 11 10 10 17 17 10 10 10 16 16 16 9 9 23 23 9 9 24 24 10 10 25 25 8 8 12 12 1 1 11 11 13 13 29 29 14 14 30 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 22 10 22 10 22 12 13 12 13 12 13 11 14 11 14 12 20 12 20 15 23 15 23 18 24 18 24 16 17 16 17 19 25 19 25 1 21 1 21 26 27 28 26 27 28 8 20 8 20 20 29 20 29 21 30 21 30 18 31 18 31 19 32 19 32 15 31 15 31 16 32 16 159.5331 30.9998 -68.2566 163.2101 45.6399 -82.8933 160.7227 -18.3729 26.051 -153.0446 -87.76 93.1444 -113.1233 68.4393 8.8359 -169.6015 -179.3352 0.2982 0.7541 -179.6125 179.9188 -1.3909 -1.0465 177.6438 179.4453 1.4633 0.4064 -177.5756 -176.6105 2.5174 1.7659 -179.1062 178.74 -0.5564 0.3093 -178.9871 178.3512 -2.5152 -0.7496 178.384 173.5274 -66.9669 53.5411 -7.4104 112.0953 -127.3967 -179.5648 0.8155 1.7245 -177.8952 0.5099 -179.2077 178.4569 -1.2606 -1.7919 179.5788 177.4847 -1.1446 -179.5877 -0.0731 0.03 179.5446 -179.705 -0.1273 1.1366 -179.2857 -0.7156 179.7829 179.0016 -0.4998 1.1065 -178.4672 179.7433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6680999999998 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.738940 0.000000 7.590318 1.445871 0.000000 7.156283 1.438514 2.522252 0.000000 8.655588 6.285263 7.294932 6.443764 0.000000 7.571714 5.276507 6.546796 5.061365 2.165461 0.000000 5.146468 1.719113 2.481796 2.591256 6.801865 5.717267 0.000000 7.866367 5.214590 6.325484 5.283913 1.218934 1.218256 5.739009 0.000000 6.978001 1.737852 2.589860 2.586739 4.718107 4.127811 2.707082 3.764955 0.000000 4.004760 2.803994 3.848738 3.183784 6.655189 5.333274 1.420060 5.570477 3.440099 0.000000 2.696489 4.068232 4.910226 4.596185 7.313108 6.145967 2.451271 6.340440 4.529978 1.422701 0.000000 6.899722 2.724849 3.868876 2.996400 3.573380 2.735549 3.449514 2.492030 1.394038 3.661432 4.726807 0.000000 7.683553 2.711425 2.896401 3.801291 4.938326 4.942993 3.555019 4.261397 1.400692 4.461137 5.327172 2.424413 0.000000 4.500293 3.182703 4.491655 2.954381 6.253112 4.579054 2.457100 5.096341 3.693532 1.407332 2.452778 3.464806 4.958634 0.000000 7.533757 4.021013 4.989690 4.370714 2.308682 2.309324 4.663956 1.480241 2.410209 4.798885 5.653354 1.403987 2.781159 4.620934 0.000000 1.729520 5.193815 6.189385 5.481435 7.503636 6.209379 3.709575 6.575932 5.507359 2.409733 1.399747 5.391209 6.392401 2.770896 6.187077 0.000000 2.971525 4.614257 5.068682 5.452524 8.149183 7.271198 2.933315 7.271797 5.088407 2.564853 1.492082 5.574194 5.555338 3.842133 6.410948 2.498482 0.000000 8.261347 4.019347 4.288953 4.960317 4.124967 4.723870 4.749369 3.767768 2.429405 5.438330 6.169169 2.812114 1.399542 5.827626 2.415629 7.079928 6.401481 0.000000 3.979883 4.563835 5.880989 4.250618 6.506840 4.716398 3.731819 5.425603 4.870390 2.431053 2.826347 4.367439 6.103835 1.395798 5.292709 2.396994 4.317323 6.797545 0.000000 8.195432 4.543430 5.170781 5.198400 2.731395 3.574017 5.214685 2.491594 2.805841 5.586947 6.318063 2.447412 2.420680 5.693844 1.406071 6.992638 6.794533 1.394984 6.454074 0.000000 2.685629 5.427029 6.625925 5.378236 7.138847 5.574214 4.237458 6.173969 5.677142 2.818196 2.459592 5.265500 6.750925 2.426255 6.047216 1.395559 3.806337 7.378429 1.396118 7.071197 0.000000 5.167397 2.395289 2.591235 3.422917 7.588605 6.655073 1.034165 6.587227 3.393877 2.078311 2.594525 4.314090 3.925809 3.331923 5.435097 3.977276 2.522664 5.140067 4.497527 5.793815 4.771904 0.000000 6.638980 2.908782 4.257998 2.699062 3.903201 2.420183 3.497980 2.695261 2.184062 3.400948 4.551841 1.102514 3.433947 2.800552 2.169869 5.032586 5.637789 3.914351 3.586917 3.438874 4.660022 4.485141 0.000000 8.022401 2.852188 2.474669 4.106342 6.015663 6.021061 3.652908 5.361002 2.170050 4.795111 5.596832 3.419123 1.099657 5.493662 3.880770 6.801717 5.585061 2.166257 6.726326 3.414888 7.314433 3.761271 4.342924 0.000000 5.593405 2.818116 4.185257 2.151949 6.117368 4.334797 2.714455 4.908036 3.429609 2.184283 3.451556 3.160527 4.802014 1.095735 4.426185 3.864532 4.741804 5.716320 2.147854 5.569995 3.406374 3.690270 2.348287 5.358905 0.000000 2.885700 5.236611 5.692534 6.172893 7.959219 7.317924 3.664531 7.210042 5.381287 3.282701 2.148444 5.782976 5.672957 4.480030 6.401607 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-157.0651 -132.6894 -8.1633 -8.5542 6.8477 8.2630 -16.3193 8.0564 -8.1633 -8.5542 6.8477 -130.4399 -61.4056 -17.0541 -1.1424 46.8697 25.7385 -28.1571 1.2399 5.6511 27.0790 -5843.3686 -3054.9729 -1371.0504 261.5636 -573.3090 268.8079 -38.4804 -457.1090 -2.7480 -1499.8875 -1121.4759 -712.6198 26.2557 -219.2145 79.8339 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 0 315.6680999999998 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.625439 0.000000 7.652837 1.625145 0.000000 7.332647 1.618645 2.861927 0.000000 7.091160 6.484251 7.589705 6.597818 0.000000 6.639884 5.401518 6.800603 5.065051 2.282461 0.000000 5.304350 1.942791 2.818627 2.858695 7.249636 6.089918 0.000000 6.548170 5.339993 6.558984 5.352014 1.289328 1.288141 6.120445 0.000000 6.166370 1.905055 2.852307 2.829418 4.766774 4.163510 3.105506 3.754708 0.000000 4.130092 2.873435 4.084229 3.431148 6.680482 5.429886 1.420392 5.574261 3.410449 0.000000 2.817105 3.924538 4.949581 4.730093 6.612920 5.728153 2.488610 5.689237 3.947015 1.438657 0.000000 6.026591 2.848991 4.108844 3.108606 3.647346 2.765524 3.838293 2.494134 1.400834 3.677787 4.174369 0.000000 6.509677 2.846272 3.096684 4.064834 5.027192 5.035091 3.890904 4.301318 1.405994 4.318005 4.523710 2.478231 0.000000 4.634922 3.417131 4.862974 3.284076 6.650675 4.998131 2.430551 5.467910 3.992150 1.422017 2.494991 3.838667 5.165086 0.000000 6.204109 4.149728 5.216924 4.496040 2.380839 2.381551 5.049271 1.491212 2.386133 4.747317 4.901109 1.410947 2.810118 4.954438 0.000000 1.833839 5.069330 6.256780 5.605510 6.527319 5.601397 3.738127 5.699005 4.880144 2.419789 1.413359 4.735022 5.529051 2.802266 5.253133 0.000000 3.174613 4.272539 4.850569 5.467998 7.116274 6.642403 2.942852 6.333616 4.180510 2.565846 1.515585 4.757289 4.286362 3.879215 5.325995 2.578789 0.000000 6.688822 4.166437 4.494682 5.204331 4.185487 4.813267 5.109453 3.793457 2.417782 5.271789 5.220893 2.854918 1.414483 6.040938 2.432384 5.988942 4.944270 0.000000 4.096039 4.700294 6.191983 4.489126 6.535251 4.848252 3.724422 5.457005 4.904762 2.448175 2.872626 4.432890 6.038598 1.406774 5.278289 2.430918 4.387931 6.678777 0.000000 6.538943 4.692810 5.398354 5.389631 2.774433 3.652440 5.600948 2.501300 2.787857 5.458472 5.390987 2.475047 2.451572 5.957105 1.411593 5.863431 5.428305 1.411605 6.351077 0.000000 2.770109 5.412632 6.805725 5.538366 6.486403 5.182872 4.245646 5.589511 5.309638 2.826716 2.486628 4.865889 6.214708 2.445329 5.437965 1.409574 3.886817 6.671428 1.413775 6.323316 0.000000 5.344569 2.400642 2.719575 3.656761 7.662877 6.761263 1.034743 6.623365 3.384179 2.093725 2.640500 4.349545 3.799714 3.343240 5.426222 4.029240 2.520586 5.026615 4.529712 5.731878 4.813286 0.000000 6.150685 2.990014 4.467433 2.702177 3.993831 2.446481 3.856775 2.715022 2.193763 3.549929 4.273930 1.093925 3.473519 3.303916 2.187939 4.681602 5.154567 3.948428 3.827049 3.465283 4.507813 4.584109 0.000000 6.960289 2.938245 2.607438 4.364841 6.104221 6.100592 3.907071 5.396062 2.173593 4.620132 4.839961 3.456820 1.095466 5.625615 3.904898 6.010104 4.348325 2.198565 6.633726 3.454567 6.816577 3.578866 4.361840 0.000000 5.728125 3.223800 4.656548 2.644362 7.039972 5.208828 2.621129 5.788987 4.143124 2.170678 3.472448 4.019103 5.424685 1.093780 5.277821 3.895399 4.735959 6.410174 2.186444 6.355185 3.445427 3.640050 3.326458 5.837797 0.000000 2.592336 5.274575 5.848017 6.453901 7.204346 6.972835 4.024979 6.580742 4.918265 3.478434 2.169579 5.359260 4.874690 4.661508 5.685544 2.696770 1.100025 5.266318 4.902298 5.658088 4.102354 3.612266 5.811906 4.995212 5.611730 0.000000 3.826516 4.566428 4.900806 5.791684 8.176637 7.610195 3.010974 7.349812 4.856547 2.940695 2.182090 5.590710 4.939490 4.276959 6.287599 3.265532 1.107403 5.751541 4.909986 6.378587 4.509790 2.370041 5.935387 4.786917 5.027725 1.775822 0.000000 4.005747 3.726618 4.138605 5.101225 6.646673 6.351920 2.861858 5.890706 3.418839 2.845826 2.177749 4.193182 3.288873 4.201139 4.713441 3.346689 1.107271 3.975676 4.886001 4.641013 4.554305 2.326346 4.778254 3.284407 4.928020 1.782088 1.789354 0.000000 7.244523 5.022156 5.077391 6.169201 4.842693 5.782156 5.903093 4.673289 3.413870 6.137285 5.955579 3.948867 2.175977 7.016343 3.426416 6.744577 5.439969 1.094036 7.654632 2.174519 7.546561 5.664941 5.042223 2.535214 7.417403 5.642140 6.184059 4.421310 0.000000 4.943523 5.387849 6.929606 4.868358 6.826059 4.925814 4.602053 5.752312 5.625033 3.442293 3.966796 4.983634 6.848999 2.173245 5.799782 3.423411 5.482091 7.452481 1.094200 6.995574 2.173641 5.482885 4.196554 7.497287 2.527125 5.976268 5.986066 5.958452 8.468887 0.000000 6.983360 5.785622 6.459583 6.436947 2.422507 3.968583 6.642535 2.690527 3.880587 6.409445 6.208549 3.450553 3.453035 6.871263 2.166449 6.530133 6.202705 2.194160 7.121023 1.093182 6.973283 6.749307 4.348164 4.377366 7.316757 6.276878 7.192772 5.453831 2.532989 7.722107 0.000000 2.867118 6.463717 7.880390 6.510963 6.745547 5.504329 5.338692 5.977200 6.240485 3.919790 3.465447 5.655539 7.117585 3.441366 6.055850 2.174439 4.752689 7.435371 2.188007 6.947787 1.093239 5.888849 5.264623 7.776006 4.359872 4.776161 5.386772 5.461878 8.288190 2.517998 7.476151 0.000000 0.2735289 0.2189307 0.1658037 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= 235 235 235 235 235 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 61897 LenC2= 10693 LenP2D= 33547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 238 238 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1768.09147917784 -1767.61701552918 0.474463648656 -1766.53677623694 1.080239292241 -1768.61227023751 -2.075494000565 -1768.69491427199 -0.082644034481 -1768.49148295313 0.203431318861 -1768.83305334804 -0.341570394910 -1768.85766835913 -0.024615011091 -1768.86224604483 -0.004577685699 -1768.86260148025 -0.000355435423 -1768.86264328467 -0.000041804414 -1768.86266263720 -0.000019352530 -1768.86266662573 -0.000003988533 -1768.86250150872 0.000165117011 -1768.86250346993 -0.000001961213 -1768.86250264881 0.000000821123 -1768.86250408404 -0.000001435237 -1768.86250422366 -0.000000139613 -1768.86250424424 -0.000000020583 -1768.86250424517 -0.000000000933 -1768.86250424534 -0.000000000169 -1768.86250424533 0.000000000013 -1768.86250424534 -0.000000000010 -1768.86250425 23 1.764699887259e+03 -8.085534668865e+03 2.591439172267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93585814e-01 1.64981647e-01 1.74122807e+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 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025721838 -0.023854694 0.028992886 0.011192301 -0.093727102 0.076401178 -0.020482465 0.160285967 0.087910948 0.027565193 -0.004256938 -0.190380509 -0.077045271 -0.050992417 0.027367497 0.061378068 -0.019953061 -0.072536927 0.042642147 -0.020005175 0.024831034 0.013469919 0.056897424 0.035157479 -0.046694062 -0.033440296 0.013980035 -0.004894487 0.003303536 0.000307071 -0.004807512 0.005816056 -0.002639373 0.007058153 -0.011807263 -0.016672547 0.003255431 0.015098033 0.011857145 -0.005559972 0.003260319 -0.012325155 0.002363023 0.014760605 0.010866016 -0.014155397 0.011798081 -0.021040718 0.002135265 0.004451785 0.010990007 -0.003134961 0.003771427 0.005560641 -0.001396153 -0.004331398 -0.007868530 -0.009488778 -0.013590147 -0.002170684 0.002327248 -0.007733637 -0.004956511 -0.012664664 0.004206132 -0.009808140 -0.004324081 0.001335405 0.003690799 0.000863996 -0.001640607 -0.002646500 0.001891477 0.000018255 0.002683320 -0.000320136 -0.000778867 0.002380846 0.001402932 -0.000096488 0.000922334 -0.001773135 0.002783942 0.001863556 -0.000613274 0.000733382 0.000920269 -0.000066936 -0.000630988 -0.001971335 0.002327416 0.000996901 -0.001594929 0.001826875 -0.002678170 -0.000071200 0.190380509 0.035453887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1768.95233649911 -1768.95236377186 -0.000027272743 -1768.95235708999 0.000006681864 -1768.95236421825 -0.000007128259 -1768.95236440090 -0.000000182644 -1768.95236449885 -0.000000097953 -1768.95236451447 -0.000000015622 -1768.95236451620 -0.000000001728 -1768.95236451643 -0.000000000234 -1768.95236451650 -0.000000000064 -1768.95236451647 0.000000000024 -1768.95236452 11 1.762419488598e+03 -8.039416390321e+03 2.570223562937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -100.718892 -88.321254 -18.824341 -18.824210 -18.793356 -18.793110 -14.235017 -14.059049 -10.009895 -9.997207 -9.987181 -9.978288 -9.977422 -9.976099 -9.972060 -9.970022 -9.957845 -9.938242 -9.935034 -9.930546 -9.924947 -9.197913 -7.912557 -7.023573 -7.009997 -7.009665 -5.932577 -5.930227 -5.929996 -1.134363 -1.000322 -0.979722 -0.910245 -0.874820 -0.855621 -0.822650 -0.777948 -0.770248 -0.750576 -0.730003 -0.688320 -0.678242 -0.662030 -0.650499 -0.602572 -0.577386 -0.565288 -0.553772 -0.529385 -0.500625 -0.492717 -0.489146 -0.487565 -0.482636 -0.463056 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57.384820 57.383335 80.066837 80.068938 105.855367 105.853284 105.851403 105.838337 495.418798 561.963301 1.762419488598D+03 PT17673S 2018-04-22T22:50:24.000+02:00 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.004979 1.172083 -0.560579 -0.516238 -0.172913 -0.167663 -0.816370 0.036068 -0.056818 0.391671 0.340966 -0.314595 -0.251821 -0.378253 0.359449 -0.280999 -0.786758 -0.159548 -0.227213 -0.362123 -0.265955 0.352166 0.308533 0.291527 0.299845 0.260408 0.262358 0.197180 0.255423 0.241565 0.294031 0.259553 0.00000 -18.79311 -14.23502 -14.05905 -10.00990 -9.99721 -9.98718 -9.97829 -9.97742 -9.97610 -9.97206 -9.97002 -9.95784 -9.93824 -9.93503 -9.93055 -9.92495 -9.19791 -7.91256 -7.02357 -7.01000 -7.00967 -5.93258 -5.93023 -5.93000 -1.13436 -1.00032 -0.97972 -0.91025 -0.87482 -0.85562 -0.82265 -0.77795 -0.77025 -0.75058 -0.73000 -0.68832 -0.67824 -0.66203 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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 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 -100.71889 -88.32125 -18.82434 -18.82421 -18.79336 -18.79311 -14.23502 -14.05905 -10.00990 -9.99721 -9.98718 -9.97829 -9.97742 -9.97610 -9.97206 -9.97002 -9.95784 -9.93824 -9.93503 -9.93055 -9.92495 -9.19791 -7.91256 -7.02357 -7.01000 -7.00967 -5.93258 -5.93023 -5.93000 -1.13436 -1.00032 -0.97972 -0.91025 -0.87482 -0.85562 -0.82265 -0.77795 -0.77025 -0.75058 -0.73000 -0.68832 -0.67824 -0.66203 -0.65050 -0.60257 -0.57739 -0.56529 -0.55377 -0.52938 -0.50063 -0.49272 -0.48915 -0.48757 -0.48264 -0.46306 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-0.03889 0.02994 0.05049 0.04116 0.01810 0.08435 0.00144 -0.03347 -0.00177 -0.00428 0.00568 0.00327 -0.00436 -0.05780 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74383 1.22401 0.97477 1.00998 1.08835 0.93081 1.80180 1.79387 1.79180 0.22784 0.22804 0.22814 0.90616 0.80974 0.78382 0.96533 0.79657 0.75459 0.74107 1.22731 0.97865 1.00432 1.14387 0.60182 1.79638 1.79701 1.79669 0.21022 0.20882 0.20827 0.68171 0.70264 0.70446 0.52475 0.39614 0.31764 1.13288 0.85887 0.98249 1.01475 1.21546 0.93533 1.10577 0.49103 0.33741 0.44646 1.13288 0.85887 0.98292 1.01753 1.22691 1.21787 0.81324 0.48203 0.49199 0.27194 1.13277 0.85880 0.99313 0.93137 0.96176 1.09646 1.22418 0.27978 0.32400 0.39039 1.13278 0.85880 0.99385 0.93040 1.08264 1.27999 0.91923 0.34325 0.42175 0.22304 1.15971 0.83045 0.85571 0.90829 0.87515 1.00620 1.05430 0.35515 0.20853 0.29199 1.15967 0.83046 0.89552 0.64504 0.95629 0.98777 0.96416 0.19217 0.20262 0.14051 1.17446 0.81385 0.74784 0.59362 0.80740 0.85281 0.90377 0.14379 0.01421 -0.00111 1.17438 0.81397 0.75827 0.40264 0.81637 0.81627 0.94100 0.23814 -0.09283 -0.09674 1.17438 0.81392 0.75367 0.37701 0.79518 0.88366 0.90311 0.18260 -0.20432 -0.08391 1.17437 0.81393 0.75704 0.57889 0.82194 0.85678 0.93982 0.12718 0.05337 0.20503 1.17441 0.81403 0.75797 0.56917 0.81666 0.91166 0.87632 0.10200 0.17871 0.07169 1.17438 0.81404 0.75597 0.54395 0.75844 0.93215 0.92367 0.21424 0.10638 0.11905 1.17442 0.81394 0.77051 0.36531 0.88054 0.80343 0.88294 0.01809 -0.00175 -0.10455 1.17451 0.81384 0.74426 0.72786 0.83679 0.85656 0.83582 0.24311 0.00545 0.03560 1.17416 0.81430 0.71889 0.74389 0.92241 0.94036 0.87727 0.20428 0.27298 0.15711 1.17441 0.81413 0.75836 0.53319 0.83101 0.86455 0.90886 0.12812 -0.00140 0.15834 1.17441 0.81415 0.75616 0.53501 0.76039 0.90708 0.94023 0.22401 -0.01897 0.11766 1.17440 0.81404 0.75939 0.57038 0.83950 0.89919 0.86830 0.18041 0.14167 0.10219 1.17439 0.81408 0.75524 0.52919 0.77637 0.94337 0.89293 0.22239 0.16099 -0.02413 0.49213 0.19544 0.49659 0.16857 0.50493 0.19549 0.50745 0.19538 0.50544 0.23046 0.50576 0.24402 0.50790 0.26133 0.51162 0.23155 0.51336 0.24087 0.50455 0.19817 0.51043 0.22572 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.059464 0.958233 -0.520447 -0.496177 -0.192650 -0.185703 -0.545475 0.025797 -0.050651 0.228547 0.404715 -0.328363 -0.272622 -0.342284 0.397127 -0.273791 -0.825647 -0.169582 -0.210117 -0.349467 -0.244824 0.312429 0.334838 0.299587 0.297167 0.264097 0.250222 0.230769 0.256831 0.245773 0.297279 0.263853 0.00000 1.88233200e-02 -2.98628539e-01 1.90720181e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0478 -0.7590 4.8476 4.9069 -135.3506 -163.4535 -132.0282 -8.9490 -11.8883 9.8214 8.2602 -19.8428 11.5826 -8.9490 -11.8883 9.8214 -89.5801 -79.4445 -9.5295 9.6170 28.9560 12.5357 -20.3626 0.1904 7.9893 29.3894 -4404.3720 -3642.1506 -1592.3690 86.4284 -305.0167 67.4261 140.8721 -277.2282 159.9233 -1346.2172 -900.7966 -840.6881 68.2486 -130.6506 29.7633 0 -1768.9523645 4.332E-9 2.815E-5 6.1412407,-14.7526153,8.6113746,-6.6533904,-8.8386762,7.3019489 C01 [X(C13H11Cl1N2O4S1)] 0.0188233 -0.2986285 1.9072018 @ -0.000008611 0.000013997 -0.000023271 0.000021891 0.000016710 -0.000134853 -0.000012377 0.000050252 0.000018116 -0.000001467 0.000022356 0.000084475 0.000036793 0.000042708 -0.000023359 -0.000024383 0.000006779 0.000038719 0.000034199 -0.000093810 0.000035466 -0.000016286 -0.000026884 -0.000004125 -0.000054370 -0.000085090 0.000013840 -0.000021621 0.000064371 -0.000017904 0.000011702 -0.000025632 0.000007998 0.000027861 0.000037299 0.000004530 0.000007384 0.000032252 0.000000704 0.000005006 -0.000007684 0.000004313 -0.000021410 -0.000034940 -0.000009256 0.000005918 -0.000026259 0.000041325 -0.000007647 -0.000005749 -0.000007425 -0.000000803 0.000001733 0.000000746 0.000000410 -0.000015590 -0.000001497 0.000006318 0.000010502 0.000000511 -0.000001694 -0.000000114 -0.000019895 0.000016848 0.000036113 -0.000022518 -0.000010229 -0.000009369 0.000002472 0.000008429 -0.000000381 0.000000142 0.000005408 -0.000003013 -0.000006065 -0.000000002 0.000000666 0.000003861 0.000003948 -0.000004773 -0.000003466 0.000001936 -0.000002121 0.000010393 -0.000000273 0.000002458 0.000000718 -0.000002713 0.000000440 -0.000002622 -0.000002808 0.000008836 0.000004513 -0.000007358 -0.000006064 0.000003412 315.6680999999998 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295390 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H11ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6680999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3904.inp" -scrdir="/scratch/" chk=000295390-Freq.chk nprocshared=4 mem=3GB #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 000295390 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000225 0.000053 0.087758 0.023335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.203592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.8209237667 248 572 248 84 84 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 32 32 32 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 0 315.6680999999998 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.625440 0.000000 7.652837 1.625145 0.000000 7.332648 1.618645 2.861927 0.000000 7.091161 6.484251 7.589705 6.597818 0.000000 6.639885 5.401518 6.800603 5.065051 2.282462 0.000000 5.304351 1.942790 2.818627 2.858696 7.249637 6.089918 0.000000 6.548170 5.339992 6.558984 5.352013 1.289329 1.288141 6.120444 0.000000 6.166371 1.905055 2.852307 2.829418 4.766774 4.163510 3.105506 3.754708 0.000000 4.130093 2.873435 4.084229 3.431148 6.680483 5.429886 1.420392 5.574261 3.410449 0.000000 2.817106 3.924539 4.949581 4.730093 6.612921 5.728153 2.488610 5.689237 3.947015 1.438657 0.000000 6.026592 2.848991 4.108844 3.108607 3.647346 2.765525 3.838294 2.494133 1.400834 3.677788 4.174369 0.000000 6.509679 2.846271 3.096684 4.064834 5.027193 5.035091 3.890904 4.301318 1.405994 4.318005 4.523711 2.478231 0.000000 4.634923 3.417132 4.862974 3.284077 6.650676 4.998131 2.430552 5.467910 3.992151 1.422017 2.494992 3.838668 5.165087 0.000000 6.204110 4.149728 5.216924 4.496040 2.380840 2.381551 5.049271 1.491212 2.386133 4.747318 4.901109 1.410946 2.810118 4.954439 0.000000 1.833840 5.069330 6.256779 5.605510 6.527320 5.601397 3.738127 5.699005 4.880143 2.419788 1.413358 4.735022 5.529051 2.802266 5.253133 0.000000 3.174613 4.272539 4.850569 5.467998 7.116275 6.642403 2.942852 6.333616 4.180510 2.565846 1.515584 4.757290 4.286363 3.879215 5.325995 2.578788 0.000000 6.688823 4.166437 4.494683 5.204332 4.185487 4.813267 5.109453 3.793457 2.417782 5.271789 5.220894 2.854918 1.414484 6.040939 2.432383 5.988942 4.944270 0.000000 4.096039 4.700294 6.191983 4.489126 6.535251 4.848252 3.724423 5.457005 4.904762 2.448176 2.872627 4.432890 6.038599 1.406775 5.278289 2.430918 4.387931 6.678777 0.000000 6.538944 4.692809 5.398353 5.389631 2.774433 3.652440 5.600947 2.501300 2.787856 5.458472 5.390986 2.475046 2.451572 5.957105 1.411592 5.863430 5.428305 1.411605 6.351077 0.000000 2.770109 5.412632 6.805724 5.538366 6.486403 5.182871 4.245647 5.589510 5.309637 2.826716 2.486627 4.865889 6.214708 2.445329 5.437965 1.409574 3.886816 6.671428 1.413774 6.323315 0.000000 5.344569 2.400642 2.719575 3.656761 7.662877 6.761263 1.034742 6.623365 3.384179 2.093725 2.640500 4.349545 3.799714 3.343241 5.426222 4.029239 2.520586 5.026615 4.529712 5.731877 4.813285 0.000000 6.150686 2.990013 4.467433 2.702177 3.993831 2.446481 3.856775 2.715022 2.193762 3.549929 4.273930 1.093925 3.473518 3.303917 2.187939 4.681602 5.154567 3.948428 3.827049 3.465283 4.507813 4.584108 0.000000 6.960289 2.938245 2.607438 4.364841 6.104222 6.100593 3.907070 5.396062 2.173593 4.620131 4.839960 3.456820 1.095466 5.625615 3.904898 6.010103 4.348325 2.198566 6.633726 3.454567 6.816576 3.578866 4.361840 0.000000 5.728125 3.223800 4.656548 2.644362 7.039972 5.208827 2.621130 5.788986 4.143124 2.170678 3.472448 4.019104 5.424685 1.093780 5.277821 3.895399 4.735959 6.410175 2.186444 6.355184 3.445427 3.640050 3.326458 5.837796 0.000000 2.592337 5.274575 5.848017 6.453902 7.204347 6.972835 4.024979 6.580742 4.918266 3.478434 2.169579 5.359261 4.874690 4.661508 5.685544 2.696769 1.100025 5.266318 4.902298 5.658088 4.102354 3.612266 5.811907 4.995212 5.611731 0.000000 3.826516 4.566428 4.900805 5.791684 8.176637 7.610195 3.010973 7.349812 4.856546 2.940694 2.182090 5.590710 4.939490 4.276958 6.287599 3.265532 1.107403 5.751541 4.909986 6.378587 4.509790 2.370041 5.935386 4.786916 5.027725 1.775822 0.000000 4.005748 3.726619 4.138605 5.101225 6.646674 6.351921 2.861857 5.890706 3.418840 2.845825 2.177749 4.193182 3.288874 4.201139 4.713442 3.346688 1.107271 3.975677 4.886001 4.641013 4.554304 2.326346 4.778254 3.284407 4.928020 1.782088 1.789353 0.000000 7.244523 5.022156 5.077391 6.169202 4.842693 5.782156 5.903092 4.673289 3.413870 6.137285 5.955579 3.948866 2.175978 7.016343 3.426415 6.744576 5.439970 1.094036 7.654632 2.174519 7.546560 5.664941 5.042222 2.535214 7.417403 5.642140 6.184059 4.421310 0.000000 4.943524 5.387849 6.929605 4.868357 6.826059 4.925814 4.602053 5.752312 5.625033 3.442294 3.966796 4.983635 6.848999 2.173245 5.799783 3.423412 5.482091 7.452481 1.094201 6.995574 2.173641 5.482885 4.196555 7.497287 2.527125 5.976268 5.986066 5.958452 8.468887 0.000000 6.983361 5.785621 6.459582 6.436947 2.422508 3.968584 6.642535 2.690527 3.880587 6.409446 6.208549 3.450553 3.453035 6.871263 2.166449 6.530132 6.202705 2.194160 7.121023 1.093183 6.973283 6.749307 4.348164 4.377365 7.316757 6.276878 7.192772 5.453831 2.532988 7.722107 0.000000 2.867118 6.463716 7.880390 6.510963 6.745547 5.504329 5.338692 5.977200 6.240485 3.919790 3.465446 5.655539 7.117585 3.441366 6.055850 2.174439 4.752687 7.435370 2.188006 6.947786 1.093238 5.888848 5.264623 7.776005 4.359872 4.776160 5.386771 5.461877 8.288189 2.517999 7.476151 0.000000 C13H11ClN2O4S 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 0 315.6680999999998 AuxInfo=1/0/N:17,18,19,20,13,21,14,12,11,15,9,16,10,1,7,8,5,6,3,4,2/E:(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:32ClSO1O1O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;;;s2;s5s6;s2;s7;s10;s9;s9;s10;s8s12;s1s11;s11;s13;s14;s15s18;s16s19;s7;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2735288 0.2189307 0.1658037 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= 12246 NPrTT= 61897 LenC2= 10693 LenP2D= 33547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 235 235 235 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1768.11199963901 -1768.23613933934 -0.124139700329 -1762.07858190395 6.157557435388 -1768.34880530442 -6.270223400474 -1768.32765631134 0.021148993083 -1768.80956910441 -0.481912793068 -1768.78347892177 0.026090182632 -1768.85520798911 -0.071729067336 -1768.93569457997 -0.080486590856 -1768.93596054494 -0.000265964975 -1768.95156266451 -0.015602119573 -1768.95221978443 -0.000657119913 -1768.95228999043 -0.000070206007 -1768.95229664916 -0.000006658724 -1768.95234353673 -0.000046887569 -1768.95234283092 0.000000705801 -1768.95234130011 0.000001530813 -1768.95234385490 -0.000002554784 -1768.95234503037 -0.000001175477 -1768.95234508038 -0.000000050004 -1768.95234508478 -0.000000004400 -1768.95234508501 -0.000000000236 -1768.95234508512 -0.000000000111 -1768.95234508516 -0.000000000035 -1768.95234509 24 1.762419681592e+03 -8.039416535204e+03 2.570223584760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206506 IEndB= 206506 NGot= 402653184 MDV= 402525071 LenX= 402525071 LenY= 402463126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.39D-14 1.01D-09 XBig12= 6.23D+02 1.74D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.39D-14 1.01D-09 XBig12= 4.27D+02 4.30D+00. 96 vectors produced by pass 2 Test12= 1.39D-14 1.01D-09 XBig12= 1.61D+00 1.40D-01. 96 vectors produced by pass 3 Test12= 1.39D-14 1.01D-09 XBig12= 2.25D-03 4.90D-03. 87 vectors produced by pass 4 Test12= 1.39D-14 1.01D-09 XBig12= 7.38D-07 7.71D-05. 16 vectors produced by pass 5 Test12= 1.39D-14 1.01D-09 XBig12= 6.69D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.01D-09 XBig12= 1.38D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.673 21.587 226.977 -15.615 -8.101 206.882 370.228 73.421 526.148 -52.779 -27.027 544.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4168.200S 2018-04-22T23:07:52.000+02:00 -100.71889 -88.32126 -18.82433 -18.82421 -18.79336 -18.79312 -14.23501 -14.05905 -10.00989 -9.99721 -9.98718 -9.97828 -9.97742 -9.97609 -9.97205 -9.97001 -9.95784 -9.93824 -9.93503 -9.93054 -9.92495 -9.19791 -7.91256 -7.02357 -7.01000 -7.00967 -5.93258 -5.93023 -5.93000 -1.13436 -1.00032 -0.97972 -0.91025 -0.87482 -0.85561 -0.82265 -0.77795 -0.77025 -0.75058 -0.73000 -0.68832 -0.67824 -0.66203 -0.65050 -0.60257 -0.57738 -0.56529 -0.55377 -0.52937 -0.50062 -0.49271 -0.48915 -0.48756 -0.48264 -0.46305 -0.45645 -0.45302 -0.44467 -0.44150 -0.41732 -0.41002 -0.40844 -0.39862 -0.39052 -0.38929 -0.37831 -0.37757 -0.35935 -0.34741 -0.34223 -0.31989 -0.30221 -0.29480 -0.28917 -0.28749 -0.28525 -0.28220 -0.27794 -0.26989 -0.26680 -0.26431 -0.26139 -0.24073 -0.22307 -0.16306 -0.13556 -0.11020 -0.08516 -0.06487 -0.06144 -0.04258 -0.03591 -0.02864 -0.00288 0.03445 0.03971 0.04808 0.07067 0.08302 0.09155 0.09674 0.10489 0.10761 0.11603 0.12088 0.12612 0.13228 0.14352 0.15128 0.16069 0.16300 0.17162 0.18909 0.19326 0.19708 0.19766 0.20934 0.21556 0.23491 0.24682 0.25579 0.26457 0.26977 0.27987 0.28456 0.28497 0.29431 0.30489 0.31245 0.32077 0.32218 0.32782 0.33465 0.34107 0.34289 0.35039 0.35536 0.35639 0.36401 0.36991 0.37307 0.38099 0.38591 0.39402 0.39742 0.40879 0.41821 0.42660 0.45033 0.45892 0.46482 0.47348 0.47911 0.48896 0.49547 0.51030 0.51482 0.52399 0.53504 0.54096 0.55675 0.56536 0.56781 0.58439 0.59184 0.60465 0.60627 0.62233 0.64129 0.64257 0.64360 0.65393 0.66502 0.66869 0.68523 0.70440 0.72063 0.72444 0.73562 0.73961 0.74663 0.77234 0.78524 0.79862 0.82620 0.83780 0.84631 0.85177 0.87818 0.90299 0.90786 0.91466 0.93089 0.93937 0.95115 0.97747 0.98705 1.01349 1.03297 1.04199 1.05790 1.08205 1.11716 1.12396 1.14865 1.16655 1.17884 1.22217 1.23946 1.27462 1.29786 1.35095 1.37157 1.41983 1.43561 1.44864 1.52678 1.55483 1.72642 5.05479 5.06534 5.10741 5.86586 5.89818 5.91085 7.38347 8.82688 22.21748 22.25769 22.49870 22.50697 22.52519 22.55292 22.58987 22.60402 22.62102 22.64059 22.66649 22.71922 22.75766 31.31849 31.48424 41.40599 41.41721 41.42621 41.53212 191.62596 217.73276 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 Cl S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H -0.059412 0.958102 -0.520422 -0.496133 -0.192664 -0.185740 -0.545331 0.025809 -0.050266 0.228374 0.404831 -0.328574 -0.272822 -0.342321 0.397266 -0.273816 -0.825678 -0.169522 -0.210156 -0.349583 -0.244891 0.312421 0.334849 0.299635 0.297207 0.264108 0.250214 0.230776 0.256796 0.245780 0.297300 0.263865 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 S O O O O N N C C C C C C C C C C C C C -0.059412 0.958102 -0.520422 -0.496133 -0.192664 -0.185740 -0.232910 0.025809 -0.050266 0.228374 0.404831 0.006275 0.026812 -0.045115 0.397266 -0.273816 -0.080580 0.087274 0.035624 -0.052283 0.018974 0.00000 -4.49006372e-01 -3.78186872e-01 -1.83917884e+00 1.99673033e+02 2.15867851e+01 2.26977242e+02 -1.56153192e+01 -8.10120679e+00 2.06881691e+02 -7.0147 -5.6098 -3.0443 -0.0013 0.0012 0.0014 10.6664 14.9707 25.7013 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 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 9.3816 14.9254 25.6324 51.6190 71.1140 73.1334 100.4173 118.0727 122.7608 159.2208 166.8991 191.5676 196.6167 213.6104 232.1721 235.4408 262.8366 302.7694 333.5615 359.8728 366.8399 394.4370 399.4034 425.2188 436.2961 480.7718 502.5088 507.0453 513.4648 516.1659 570.2517 619.7253 633.4271 668.2861 681.0667 702.1246 709.6478 766.2112 787.3272 795.2988 808.3509 820.8956 822.2041 847.8717 908.9807 936.8773 958.4548 963.0383 979.4258 982.1046 1001.2399 1008.9550 1037.6427 1048.2088 1067.1215 1080.1050 1096.0584 1130.5786 1170.6112 1189.7485 1212.2190 1213.3482 1241.5354 1266.9017 1274.7665 1371.9618 1376.9766 1400.8812 1401.0232 1423.0023 1426.6621 1444.7845 1446.8984 1472.8608 1484.5546 1556.3527 1581.9993 1598.7733 1598.8958 2971.0344 3042.2929 3113.5369 3149.7748 3154.1080 3168.3406 3173.1056 3176.5212 3184.2964 3188.9157 3409.4076 6.1562 10.9702 6.5843 12.4718 5.6780 6.7390 11.2288 1.1766 3.6050 8.6318 5.8662 5.3277 10.3048 8.0661 4.9454 8.4640 5.1465 5.1418 6.6238 5.3826 11.5999 7.1132 4.3380 3.7819 8.7612 3.1952 3.3391 5.4979 7.1022 4.8235 5.6347 6.2063 7.2608 3.6921 9.0333 3.6357 2.4969 1.9716 2.4729 6.8195 2.5962 1.4051 4.7869 4.3214 1.4089 1.4170 2.0401 2.8435 4.9561 1.4394 1.7243 1.3639 1.5032 2.0623 2.1588 1.9874 2.3526 2.0204 1.1275 1.3720 8.0308 2.0309 2.3039 1.3251 1.6974 4.3389 8.2707 1.4396 4.2420 3.0436 2.1511 2.3523 2.5595 1.2263 1.0583 5.9148 6.8770 7.3543 7.0635 1.0407 1.0979 1.0942 1.0894 1.0878 1.0934 1.0929 1.0929 1.0997 1.0971 1.0753 0.0003 0.0014 0.0025 0.0196 0.0169 0.0212 0.0667 0.0097 0.0320 0.1289 0.0963 0.1152 0.2347 0.2168 0.1571 0.2764 0.2095 0.2777 0.4342 0.4107 0.9197 0.6520 0.4077 0.4029 0.9826 0.4351 0.4968 0.8328 1.1032 0.7572 1.0796 1.4044 1.7164 0.9715 2.4687 1.0560 0.7409 0.6820 0.9032 2.5414 0.9995 0.5579 1.9066 1.8304 0.6859 0.7328 1.1042 1.5538 2.8011 0.8180 1.0185 0.8180 0.9536 1.3350 1.4484 1.3661 1.6652 1.5215 0.9103 1.1442 6.9530 1.7616 2.0923 1.2531 1.6251 4.8118 9.2395 1.6645 4.9058 3.6312 2.5796 2.8929 3.1571 1.5674 1.3743 8.4412 10.1406 11.0756 10.6393 5.4122 5.9872 6.2495 6.3677 6.3758 6.4671 6.4833 6.4971 6.5696 6.5733 7.3647 0.5279 0.2003 3.2483 1.4532 1.8923 1.2277 2.5394 1.5229 0.2501 4.7318 2.3023 2.3302 2.2013 2.4888 4.5413 3.4002 4.4007 15.4512 1.9258 1.8891 29.7964 0.2499 9.5063 14.7881 74.0397 28.5992 1.3783 37.4683 8.1989 24.6516 11.8329 10.4299 7.4513 13.1121 9.9460 27.2013 7.6865 70.0643 35.5615 15.1054 13.7918 39.6048 145.0741 53.4003 2.3662 4.3929 20.4402 38.8635 1.8406 2.3350 50.4139 1.7356 4.5202 20.5818 4.9474 20.3307 16.0331 10.1608 13.8111 2.6174 195.9982 12.1362 1.9176 0.3395 0.8921 6.2095 69.3587 12.3605 11.6728 56.9383 24.5955 19.4415 9.3776 27.7732 17.7270 27.3647 4.1230 2.3332 1.1416 14.9734 17.1562 3.3322 3.7837 5.1891 6.2813 0.5309 11.6019 3.9124 2.5825 24.4574 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.10 -0.10 0.00 0.00 -0.01 -0.04 -0.02 -0.06 0.07 0.04 -0.02 0.06 0.02 0.12 0.15 0.08 0.13 0.00 -0.01 0.06 0.08 0.04 0.11 -0.03 -0.02 0.01 0.03 -0.04 0.01 -0.04 0.04 -0.02 0.04 0.02 0.05 -0.11 -0.07 -0.02 0.12 -0.16 -0.02 0.01 0.00 0.06 -0.01 0.00 -0.06 -0.15 0.17 0.01 -0.13 -0.08 0.00 0.15 -0.19 -0.07 -0.07 -0.05 0.04 0.08 -0.11 -0.09 -0.04 0.05 0.09 0.10 0.06 0.06 -0.15 -0.09 -0.05 0.17 -0.21 0.01 -0.17 0.21 -0.03 -0.18 0.17 0.13 -0.17 0.22 -0.04 -0.19 -0.12 -0.02 0.22 -0.28 -0.09 -0.09 -0.06 0.05 0.11 -0.14 -0.13 0.28 -0.10 -0.04 0.01 0.07 0.00 -0.01 0.05 -0.04 0.08 0.09 -0.01 -0.32 -0.03 0.00 -0.20 0.04 0.02 -0.01 0.07 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