Gaussian 09 GINC-KIMIK2021 CBGUSER 000052589 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 303.6986999999998 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25886.inp" -scrdir="/scratch/" chk=000052589.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052589 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 12 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 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 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 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 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 1 2 2 3 4 5 5 5 6 6 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 7 11 8 9 6 8 12 9 13 8 10 10 14 22 23 15 24 16 25 17 18 16 26 27 19 28 20 29 21 30 21 31 32 1.7367 1.7403 1.8036 1.2267 1.2261 1.3936 1.4757 1.4012 1.4733 1.4011 1.4936 1.3417 1.4875 1.5039 1.0968 1.0968 1.3952 1.0869 1.3948 1.0867 1.3887 1.3888 1.3925 1.0861 1.0861 1.395 1.0865 1.3948 1.0865 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 5 9 2 2 8 3 3 5 4 4 6 1 1 7 2 2 2 14 14 22 5 5 15 6 6 16 11 11 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 11 8 12 12 9 13 13 8 10 10 5 7 7 6 10 10 7 9 9 14 22 23 22 23 23 15 24 24 16 25 25 17 18 18 16 26 26 15 27 27 19 28 28 20 29 29 21 30 30 21 31 31 20 32 32 99.431 120.7629 119.789 119.4481 120.6088 119.9289 119.4623 115.4328 123.634 120.9332 119.7456 122.348 117.9064 120.2771 121.9677 117.7552 123.3525 114.6139 122.0335 112.1699 109.7621 109.5448 109.5039 109.5539 106.1243 120.1313 121.3344 118.5343 120.091 121.3202 118.5889 119.5661 119.5581 120.8758 120.0384 119.9676 119.994 120.0214 119.9808 119.9978 119.5622 121.0619 119.3759 119.5626 121.0656 119.3718 119.9987 119.9994 120.0019 120.0027 120.0131 119.9842 119.998 119.9955 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 8 8 12 12 6 6 12 12 6 6 8 8 5 5 13 13 5 5 9 9 2 2 10 10 2 2 8 8 4 4 6 6 2 2 22 22 23 23 5 5 24 24 6 6 25 25 11 11 18 18 11 11 17 17 12 12 26 26 14 14 28 28 14 14 29 29 17 17 30 30 18 18 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 10 14 22 23 9 13 9 13 3 7 3 7 15 24 15 24 4 10 4 10 16 25 16 25 3 5 3 5 1 9 1 9 1 7 1 7 17 18 17 18 17 18 16 26 16 26 15 27 15 27 19 28 19 28 20 29 20 29 13 27 13 27 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 32 -89.9925 89.965 -179.9948 -58.0241 58.1237 0.0406 -179.9411 179.9985 0.0167 179.8626 -0.0718 -0.0953 179.9702 -0.0143 179.9982 179.9441 -0.0434 179.9769 0.0174 -0.0413 179.9993 -0.0074 179.9925 -179.9894 0.0106 0.0707 -179.9966 -179.8881 0.0446 0.0445 -179.9418 179.9998 0.0135 0.0084 179.9958 179.9671 -0.0455 89.9964 -89.981 -32.1213 147.9012 -148.1271 31.8954 0.0025 -179.9889 179.9904 -0.0011 -0.0044 179.9969 179.9956 -0.0031 -179.9734 -0.0566 0.0037 179.9205 179.9775 0.0481 0.0004 -179.9291 0.0069 -179.9945 179.9983 -0.003 -0.0059 179.9803 -179.9241 0.0621 -0.0023 -179.9741 179.9284 -0.0434 0.0041 179.9942 -179.9822 0.0079 0.0001 -179.9901 179.9719 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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= 10122 LenP2D= 31621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.67D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00171 0.00529 0.00778 0.01260 0.01615 0.01661 0.01780 0.01891 0.01965 0.02038 0.02108 0.02114 0.02120 0.02156 0.02157 0.02159 0.02163 0.02164 0.02166 0.02173 0.02180 0.02201 0.02204 0.02252 0.04407 0.04501 0.05456 0.06882 0.10860 0.13486 0.15053 0.15854 0.15996 0.16000 0.16000 0.16002 0.16004 0.16006 0.16018 0.16720 0.19759 0.22001 0.22005 0.22008 0.22590 0.23541 0.24379 0.24520 0.24705 0.24818 0.24985 0.25003 0.25089 0.25553 0.25856 0.26167 0.30524 0.31760 0.32078 0.32972 0.34169 0.34450 0.34679 0.35183 0.35193 0.35223 0.35230 0.35261 0.35263 0.35263 0.35267 0.35268 0.37221 0.41201 0.41829 0.42339 0.42824 0.45429 0.45986 0.46256 0.46414 0.46451 0.46723 0.47325 0.49888 0.55905 0.63818 0.87734 0.92396 RFO step: Lambda=-1.58017379D-08. 1 2 3 0.00160216 0.00000110 0.00000000 0.00000052 0.00000002 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 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 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 3.41376 3.42499 3.67332 2.40110 2.40032 2.68406 2.82360 2.67663 2.82951 2.67228 2.84019 2.62171 2.80090 2.84841 2.07705 2.07226 2.66505 2.06799 2.66667 2.06819 2.68323 2.68204 2.67790 2.06910 2.06935 2.66762 2.07237 2.66941 2.07238 2.67397 2.07028 2.67265 2.07022 2.07054 1.89408 2.11485 2.09158 2.07672 2.10938 2.09364 2.08015 2.13535 2.07042 2.07618 2.10738 2.11567 2.06008 2.12196 2.13470 2.02645 2.09640 2.00971 2.17704 1.85358 1.85982 1.86870 1.97914 1.98536 1.90875 2.09515 2.06777 2.12026 2.09439 2.06469 2.12411 2.10724 2.09997 2.07597 2.09519 2.09372 2.09428 2.09641 2.09307 2.09370 2.10424 2.08493 2.09401 2.10444 2.08461 2.09413 2.09564 2.09292 2.09463 2.09522 2.09252 2.09544 2.09084 2.09610 2.09625 -0.28358 2.91188 -2.94325 -0.82816 1.21291 -0.00289 3.13379 -3.13678 -0.00011 -3.07593 0.05469 0.05803 -3.09454 -0.00279 3.13678 -3.13685 0.00272 3.12731 -0.02700 -0.00940 3.11948 0.00315 -3.13807 3.13991 -0.00131 -0.03361 3.11902 3.05394 -0.07662 -0.01165 3.13865 -3.10122 0.04907 -0.00139 3.13188 -3.13017 0.00310 1.49335 -1.65092 -0.54322 2.59570 -2.73900 0.39991 0.00264 -3.14009 -3.13686 0.00359 -0.00331 3.13974 3.13789 -0.00224 3.13066 -0.01154 -0.00829 3.13270 -3.13132 0.00613 0.00764 -3.13810 0.00042 3.14055 -3.14004 0.00009 0.00434 -3.13763 -3.13664 0.00457 -0.00304 3.13726 -3.14047 -0.00016 0.00038 -3.14128 -3.14083 0.00069 -0.00103 3.14064 -3.14133 0.00033 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00009 0.00012 -0.00017 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00005 -0.00008 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00007 0.00006 -0.00002 -0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00041 0.00037 -0.00004 -0.00005 -0.00005 0.00005 0.00003 0.00005 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00013 -0.00008 -0.00011 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 -0.00011 -0.00014 -0.00007 -0.00010 0.00010 0.00012 0.00006 0.00008 0.00008 0.00006 0.00002 0.00001 0.00095 0.00094 0.00087 0.00086 0.00096 0.00095 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00009 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00006 0.00002 0.00006 -0.00007 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00010 -0.00125 -0.00135 -0.00128 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00012 -0.00007 -0.00015 -0.00002 0.00001 0.00001 0.00003 0.00012 0.00012 0.00012 0.00012 -0.00001 -0.00003 -0.00001 -0.00003 0.00033 0.00040 0.00005 0.00013 -0.00024 -0.00027 0.00002 -0.00001 -0.00014 -0.00011 -0.00014 -0.00011 0.00071 0.00074 0.00076 0.00079 0.00076 0.00079 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00002 0.00005 -0.00001 0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00008 0.00019 -0.00026 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00002 0.00001 0.00008 0.00004 -0.00013 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00024 0.00048 -0.00129 -0.00140 -0.00133 0.00005 0.00002 0.00008 0.00005 -0.00004 -0.00009 -0.00006 -0.00011 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00007 -0.00002 -0.00003 -0.00005 -0.00006 0.00022 0.00027 -0.00002 0.00003 -0.00015 -0.00016 0.00008 0.00007 -0.00006 -0.00005 -0.00012 -0.00011 0.00166 0.00168 0.00164 0.00165 0.00173 0.00174 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00007 0.00000 0.00005 -0.00006 -0.00004 -0.00004 -0.00003 0.00003 0.00001 0.00004 0.00003 0.00005 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00004 -0.00001 3.41384 3.42518 3.67306 2.40112 2.40029 2.68405 2.82360 2.67664 2.82951 2.67228 2.84013 2.62165 2.80091 2.84845 2.07704 2.07226 2.66503 2.06798 2.66665 2.06819 2.68320 2.68205 2.67791 2.06910 2.06935 2.66763 2.07237 2.66940 2.07238 2.67395 2.07027 2.67266 2.07022 2.07054 1.89415 2.11486 2.09157 2.07672 2.10938 2.09364 2.08015 2.13536 2.07037 2.07621 2.10735 2.11572 2.06006 2.12198 2.13472 2.02642 2.09644 2.00966 2.17706 1.85359 1.85989 1.86874 1.97900 1.98537 1.90876 2.09516 2.06776 2.12027 2.09439 2.06468 2.12411 2.10721 2.10002 2.07596 2.09519 2.09373 2.09426 2.09641 2.09308 2.09369 2.10425 2.08494 2.09399 2.10444 2.08463 2.09411 2.09564 2.09291 2.09464 2.09522 2.09252 2.09544 2.09083 2.09610 2.09626 -0.28335 2.91236 -2.94453 -0.82956 1.21158 -0.00283 3.13381 -3.13670 -0.00006 -3.07597 0.05460 0.05796 -3.09466 -0.00283 3.13677 -3.13686 0.00273 3.12729 -0.02696 -0.00939 3.11955 0.00313 -3.13810 3.13986 -0.00137 -0.03339 3.11928 3.05391 -0.07660 -0.01179 3.13849 -3.10114 0.04915 -0.00145 3.13183 -3.13029 0.00300 1.49501 -1.64924 -0.54158 2.59735 -2.73727 0.40166 0.00264 -3.14010 -3.13689 0.00355 -0.00333 3.13973 3.13788 -0.00224 3.13068 -0.01147 -0.00828 3.13275 -3.13138 0.00608 0.00760 -3.13812 0.00044 3.14056 -3.14000 0.00012 0.00439 -3.13761 -3.13664 0.00454 -0.00301 3.13728 -3.14045 -0.00016 0.00032 -3.14130 -3.14086 0.00070 -0.00101 3.14061 -3.14130 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.005327 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.556450e-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 1 2 2 3 4 5 5 5 6 6 7 7 9 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 10 7 11 8 9 6 8 12 9 13 8 10 10 14 22 23 15 24 16 25 17 18 16 26 27 19 28 20 29 21 30 21 31 32 1.8065 1.8124 1.9438 1.2706 1.2702 1.4203 1.4942 1.4164 1.4973 1.4141 1.503 1.3873 1.4822 1.5073 1.0991 1.0966 1.4103 1.0943 1.4111 1.0944 1.4199 1.4193 1.4171 1.0949 1.0951 1.4116 1.0966 1.4126 1.0967 1.415 1.0955 1.4143 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 7 6 6 8 5 5 9 2 2 8 3 3 5 4 4 6 1 1 7 2 2 2 14 14 22 5 5 15 6 6 16 11 11 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 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 11 8 12 12 9 13 13 8 10 10 5 7 7 6 10 10 7 9 9 14 22 23 22 23 23 15 24 24 16 25 25 17 18 18 16 26 26 15 27 27 19 28 28 20 29 29 21 30 30 21 31 31 20 32 32 108.523 121.1721 119.839 118.9875 120.8588 119.9568 119.1838 122.3466 118.6265 118.9563 120.7439 121.219 118.034 121.5795 122.3091 116.1072 120.1147 115.1481 124.7355 106.2023 106.5598 107.0685 113.3963 113.7525 109.3632 120.0431 118.4746 121.4822 119.9995 118.298 121.7025 120.7361 120.3193 118.9444 120.0454 119.9612 119.9933 120.1157 119.9238 119.9604 120.5643 119.4578 119.9779 120.5755 119.4395 119.9845 120.0711 119.9152 120.0137 120.047 119.8928 120.0601 119.7961 120.0975 120.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 7 8 8 12 12 6 6 12 12 6 6 8 8 5 5 13 13 5 5 9 9 2 2 10 10 2 2 8 8 4 4 6 6 2 2 22 22 23 23 5 5 24 24 6 6 25 25 11 11 18 18 11 11 17 17 12 12 26 26 14 14 28 28 14 14 29 29 17 17 30 30 18 18 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 10 14 22 23 9 13 9 13 3 7 3 7 15 24 15 24 4 10 4 10 16 25 16 25 3 5 3 5 1 9 1 9 1 7 1 7 17 18 17 18 17 18 16 26 16 26 15 27 15 27 19 28 19 28 20 29 20 29 13 27 13 27 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 -16.2482 166.8387 -168.6355 -47.4503 69.4948 -0.1654 179.5528 -179.7243 -0.0061 -176.2377 3.1332 3.3248 -177.3042 -0.1596 179.724 -179.7281 0.1556 179.1815 -1.5467 -0.5388 178.7329 0.1805 -179.7981 179.9034 -0.0751 -1.9257 178.7065 174.9776 -4.3902 -0.6673 179.8314 -177.687 2.8118 -0.0798 179.4437 -179.3457 0.1777 85.5627 -94.5907 -31.124 148.7226 -156.9332 22.9133 0.151 -179.914 -179.7291 0.2059 -0.1897 179.8938 179.7881 -0.1284 179.3737 -0.6611 -0.4749 179.4902 -179.4117 0.3509 0.4376 -179.7998 0.0238 179.9402 -179.9111 0.0053 0.2486 -179.7731 -179.7163 0.2619 -0.1742 179.752 -179.9355 -0.0093 0.0221 -179.9822 -179.9561 0.0396 -0.0591 179.9452 -179.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260473 0.000000 5.102764 2.946349 0.000000 2.910306 5.099610 5.351191 0.000000 4.609742 4.106620 2.340657 3.598068 0.000000 4.086831 4.626473 3.597649 2.344277 1.393608 0.000000 2.716323 1.740319 2.386656 3.585430 2.543919 2.890126 0.000000 4.105172 2.737154 1.226685 4.124687 1.475688 2.494709 1.493572 0.000000 2.716740 4.113552 4.125123 1.226126 2.490723 1.473318 2.475951 2.898576 0.000000 1.736656 2.723176 3.584329 2.376438 2.878021 2.534695 1.341740 2.468051 1.487537 0.000000 3.866340 1.803647 3.598568 5.656625 4.732479 5.232898 2.703800 3.486021 4.744939 3.483442 0.000000 6.010915 5.220854 2.777535 4.761101 1.401223 2.417819 3.827828 2.484805 3.773047 4.278917 5.759055 0.000000 5.198071 6.027532 4.759294 2.785283 2.419398 1.401070 4.290831 3.777507 2.482789 3.818991 6.567554 2.788775 0.000000 4.954853 2.749915 4.725131 7.066922 6.165899 6.726435 4.089636 4.842410 6.202432 4.871192 1.503905 7.117160 8.068289 0.000000 6.811071 6.490565 4.171849 4.990904 2.423387 2.793952 4.967246 3.768440 4.267184 5.141152 6.989731 1.395212 2.414128 8.392252 0.000000 6.468471 6.830679 4.986261 4.179035 2.795680 2.422381 5.152732 4.271270 3.765476 4.957002 7.337050 2.414716 1.394772 8.811427 1.392522 0.000000 5.032279 3.533281 5.943347 7.483901 7.176806 7.545703 4.896241 5.900238 6.789685 5.410249 2.500255 8.246741 8.880000 1.388709 9.477968 9.759434 0.000000 6.200311 3.533058 4.877563 8.132768 6.684391 7.466226 4.896132 5.319272 7.162149 5.887926 2.500196 7.426278 8.790400 1.388760 8.752252 9.362009 2.415902 0.000000 6.339175 4.736518 7.069310 8.866149 8.482429 8.914072 6.217726 7.158587 8.176490 6.780846 3.782165 9.496523 10.255902 2.405432 10.760940 11.103442 1.395003 2.789723 0.000000 7.300896 4.736207 6.200016 9.420106 8.069885 8.846704 6.217469 6.687658 8.488137 7.167588 3.781943 8.793258 10.178223 2.405303 10.127380 10.755592 2.789654 1.394797 2.415916 0.000000 7.360303 5.235283 7.178673 9.745378 8.874642 9.493322 6.782445 7.496730 8.934679 7.551887 4.281403 9.738569 10.842207 2.777498 11.052741 11.554376 2.415987 2.416009 1.394757 1.394931 0.000000 3.317626 2.407023 4.244396 5.139560 4.870374 5.092558 2.861092 3.843918 4.401196 3.215850 1.096771 6.005824 6.362841 2.136829 7.110558 7.263919 2.634809 3.342601 4.002267 4.499701 4.761328 0.000000 4.529421 2.404138 3.103599 5.810021 4.330614 5.005543 2.858726 3.167400 4.809273 3.774343 1.096843 5.169592 6.270875 2.137517 6.398879 6.872882 3.343956 2.634593 4.501134 4.002199 4.762112 1.753329 0.000000 6.647479 5.313357 2.499557 5.729729 2.174548 3.411643 4.196911 2.715457 4.661948 4.917909 5.814405 1.086866 3.875370 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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 0.74384 1.22400 0.97500 1.00897 1.10011 0.90890 1.79944 1.78714 1.80127 0.22699 0.22805 0.22730 0.88834 0.73094 0.90575 0.82594 0.59823 0.91864 0.74101 1.22739 0.97725 1.00765 1.07664 0.84993 1.78904 1.81394 1.79495 0.21252 0.20791 0.21146 0.57995 0.90767 0.65698 0.24496 0.84810 0.47577 1.13249 0.85914 0.97828 0.84981 1.28483 1.13351 0.96658 0.37145 0.23413 0.32771 1.13250 0.85914 0.97867 0.85067 1.27163 1.15048 0.96149 0.37205 0.23963 0.32756 1.17429 0.81368 0.75591 0.43979 0.90653 0.93935 0.79590 -0.08560 -0.19462 0.18460 1.17428 0.81369 0.75526 0.45161 0.92332 0.91783 0.80382 -0.05728 -0.23581 0.19187 1.17432 0.81372 0.73616 0.65666 0.90000 0.92780 0.79895 0.03697 0.18348 0.20636 1.17449 0.81361 0.78926 0.31873 0.91446 0.88629 0.72265 -0.01541 0.13552 0.15351 1.17447 0.81364 0.79055 0.28607 0.90081 0.90256 0.72828 0.09170 0.06003 0.15885 1.17446 0.81359 0.74541 0.75227 0.89536 0.86321 0.81113 0.04047 -0.00150 0.22945 1.17421 0.81405 0.71288 0.87971 0.89337 0.97144 0.83970 0.12403 0.34328 0.13532 1.17436 0.81395 0.75653 0.54641 0.91888 0.95711 0.75021 0.07375 0.17658 0.20017 1.17436 0.81395 0.75690 0.54332 0.91233 0.96437 0.75003 0.07804 0.16565 0.19968 1.17434 0.81397 0.75638 0.34642 0.89027 0.93597 0.78682 -0.20099 -0.21391 0.21376 1.17439 0.81407 0.75908 0.52157 0.92075 0.94644 0.75413 0.03633 0.09011 0.20751 1.17439 0.81408 0.75858 0.52316 0.94087 0.92346 0.75813 0.16494 -0.05396 0.22257 1.17436 0.81401 0.75437 0.52922 0.93004 0.94074 0.76435 0.05769 0.18652 0.23828 1.17436 0.81401 0.75455 0.53140 0.93551 0.93739 0.76195 0.09269 0.15298 0.23266 1.17438 0.81412 0.75708 0.50158 0.93045 0.93789 0.75647 0.03665 0.07846 0.23839 1.17438 0.81412 0.75717 0.50178 0.92590 0.94267 0.75612 -0.00540 0.11801 0.23996 1.17439 0.81414 0.75690 0.51450 0.94670 0.91959 0.75737 0.14847 -0.02975 0.23784 0.51329 0.20007 0.51290 0.19583 0.51362 0.19412 0.51352 0.19475 0.51880 0.23251 0.51875 0.23227 0.51959 0.23182 0.51902 0.22752 0.52036 0.24551 0.52030 0.24523 0.52019 0.24392 1.3538 1.9639 1.9868 3.1044 -104.3320 -136.9970 -139.1699 12.1723 0.3180 2.3707 22.5010 -10.1641 -12.3369 12.1723 0.3180 2.3707 62.4201 99.4630 23.3764 -16.9318 74.2312 27.7466 30.5778 13.7077 12.9838 9.3877 -8070.8127 -2051.8825 -391.3794 180.1000 150.2915 142.3509 -9.5386 -34.3221 -33.7404 -1789.8871 -1811.6850 -422.2642 -9.9855 -21.5006 -10.2829 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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162231 0.000000 5.192223 3.162952 0.000000 2.982137 5.165387 5.500728 0.000000 4.685207 4.266388 2.405846 3.695133 0.000000 4.164099 4.750344 3.688636 2.418119 1.420342 0.000000 2.775433 1.812425 2.419287 3.689433 2.569521 2.938687 0.000000 4.172124 2.908382 1.270607 4.231834 1.494187 2.539088 1.502962 0.000000 2.781347 4.183450 4.231011 1.270195 2.537909 1.497312 2.542613 2.961765 0.000000 1.806482 2.760250 3.648200 2.413035 2.880445 2.528236 1.387349 2.490510 1.482174 0.000000 5.057526 1.943837 2.799108 6.712225 4.787970 5.709872 3.049892 3.312875 5.576700 4.339118 0.000000 6.101590 5.415478 2.834759 4.871594 1.416412 2.454707 3.861780 2.508007 3.832768 4.296618 5.546254 0.000000 5.291940 6.163793 4.858637 2.856122 2.454174 1.414108 4.352519 3.831110 2.511284 3.826440 7.072552 2.831232 0.000000 5.778641 2.772290 4.295877 7.856395 6.266126 7.108850 4.309373 4.790868 6.810178 5.457252 1.507313 7.047983 8.491234 0.000000 6.915732 6.685429 4.244164 5.099203 2.448522 2.829208 5.017741 3.806946 4.326422 5.163610 6.937258 1.410282 2.450745 8.436277 0.000000 6.573185 7.002034 5.079690 4.266526 2.828928 2.446732 5.214607 4.322939 3.810348 4.974740 7.600127 2.449134 1.411142 9.077000 1.417085 0.000000 6.128023 3.510571 5.211056 8.302921 6.980968 7.724711 4.995085 5.582044 7.339691 5.996484 2.544760 7.792460 9.081830 1.419903 9.134918 9.712463 0.000000 6.553922 3.605987 5.110250 8.758105 7.186380 8.049012 5.223046 5.693582 7.729299 6.349711 2.538946 7.932754 9.438222 1.419276 9.335677 10.012024 2.445620 0.000000 7.152650 4.710906 6.576313 9.530950 8.379927 9.093369 6.312290 6.968245 8.627680 7.243280 3.842190 9.197322 10.458819 2.459139 10.544681 11.117385 1.411646 2.824748 0.000000 7.521258 4.782997 6.497621 9.930785 8.552780 9.371366 6.494956 7.058815 8.962291 7.539044 3.839209 9.317532 10.770736 2.459552 10.720152 11.381087 2.825140 1.412592 2.447735 0.000000 7.791940 5.244268 7.129363 10.283376 9.082673 9.840423 6.964813 7.612014 9.366212 7.934542 4.349979 9.884680 11.235255 2.842701 11.269761 11.886118 2.448828 2.448745 1.415005 1.414306 0.000000 5.295068 2.490879 2.566950 6.629084 4.461679 5.443865 3.104815 3.108417 5.467742 4.383042 1.099130 5.105722 6.740564 2.189936 6.466469 7.176675 2.743219 3.421699 4.127642 4.607837 4.891120 0.000000 5.550707 2.496465 2.438674 6.963588 4.672710 5.731741 3.296089 3.227353 5.774860 4.648475 1.096594 5.270396 7.050728 2.192271 6.678025 7.454669 3.450362 2.710701 4.628216 4.107004 4.891975 1.791605 0.000000 6.693237 5.475257 2.485288 5.822967 2.163745 3.436407 4.176502 2.684537 4.699660 4.901651 5.228454 1.094331 3.925309 6.704765 2.190525 3.450838 7.499443 7.531233 8.880780 8.908689 9.512877 4.758977 4.830980 0.000000 5.330535 6.731101 5.810840 2.506179 3.434494 2.159826 4.956528 4.696945 2.685118 4.151308 7.838969 3.925362 1.094438 9.201739 3.453659 2.193699 9.734760 10.150801 11.080224 11.448435 11.874561 7.546618 7.886677 5.019223 0.000000 7.995606 7.588025 4.902574 6.171887 3.440662 3.924125 5.990835 4.681596 5.421318 6.229898 7.645928 2.174874 3.441867 9.137303 1.094920 2.181344 9.847966 10.007527 11.249926 11.390978 11.959548 7.131201 7.312247 2.528645 4.361553 0.000000 7.466357 8.078559 6.151730 4.926926 3.923979 3.438662 6.282027 5.417963 4.685284 5.951647 8.691515 3.440347 2.175357 10.167701 2.181100 1.095053 10.783282 11.106197 12.188259 12.475945 12.974275 8.248004 8.539617 4.358280 2.532608 2.511306 0.000000 5.867218 3.536672 5.060444 7.853011 6.598765 7.281399 4.747633 5.310612 6.918625 5.667438 2.750792 7.408864 8.587078 2.179520 8.690510 9.216997 1.096650 3.439174 2.177713 3.921782 3.442375 2.551196 3.778974 7.181436 9.216194 9.410910 10.260559 0.000000 6.638211 3.705807 4.873920 8.689658 6.980057 7.882045 5.166907 5.517546 7.637409 6.316508 2.741153 7.668535 9.245790 2.178763 9.061416 9.770324 3.439169 1.096655 3.921403 2.178640 3.442298 3.732736 2.486056 7.239351 9.983316 9.704699 10.855700 4.344608 0.000000 7.656079 5.480629 7.359826 10.029025 9.038454 9.689888 6.999382 7.686803 9.186926 7.838721 4.719287 9.861775 11.023522 3.449789 11.169995 11.700750 2.176123 3.920289 1.095543 3.441120 2.180205 4.835812 5.582356 9.577250 11.605048 11.876809 12.750611 2.505976 5.016944 0.000000 8.259651 5.590087 7.233710 10.695583 9.320835 10.148818 7.289667 7.831459 9.738854 8.318960 4.714297 10.059295 11.544014 3.449851 11.461914 12.141912 3.920650 2.176709 3.441517 1.095513 2.180050 5.552280 4.802845 9.622167 12.222804 12.112261 13.234790 5.017292 2.506644 4.347894 0.000000 8.693737 6.282057 8.223087 11.271716 10.172336 10.908864 8.023193 8.703314 10.391952 8.948362 5.445653 10.978803 12.305255 3.938383 12.362968 12.972926 3.441756 3.441947 2.181222 2.180688 1.095684 5.967218 5.967982 10.599876 12.924671 13.049512 14.060068 4.347484 4.347786 2.512459 2.512662 0.000000 0.5407582 0.1275551 0.1077072 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= 233 233 233 233 233 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 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= 9962 LenP2D= 30944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.92D-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= 227 228 228 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1661.34624698409 -1660.61794623023 0.728300753862 -1661.33232000822 -0.714373777988 -1661.59660797432 -0.264287966103 -1661.65243064364 -0.055822669323 -1661.71927739009 -0.066846746442 -1661.72113828483 -0.001860894738 -1661.72195925066 -0.000820965836 -1661.72205859828 -0.000099347620 -1661.72206510325 -0.000006504968 -1661.72206559824 -0.000000494990 -1661.72214082119 -0.000075222948 -1661.72214132570 -0.000000504512 -1661.72214101636 0.000000309337 -1661.72214140433 -0.000000387974 -1661.72214141333 -0.000000008993 -1661.72214141414 -0.000000000814 -1661.72214141417 -0.000000000028 -1661.72214141421 -0.000000000036 -1661.72214141421 0.000000000000 -1661.72214141 20 1.656967676028e+03 -7.455284695172e+03 2.364622250962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32621140e-01 7.72655927e-01 7.81684260e-01 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 6 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 -0.013942079 -0.024377624 -0.001039911 -0.028245849 -0.003630807 -0.050941827 -0.030679750 0.048079134 -0.012270291 0.021248926 -0.054228206 0.012094780 -0.001354527 0.007857927 -0.001390492 0.001869311 -0.004677687 0.001365419 0.007870874 0.021343748 0.002855563 0.026178092 -0.033780771 0.010096780 -0.008829071 0.031990488 -0.007350131 0.020617501 -0.003884501 0.005614606 -0.010603115 0.004754561 0.040649392 0.000584660 0.011521615 -0.001064712 0.009311082 -0.007108508 0.003383800 0.028079542 -0.002925859 -0.000643775 0.001647121 0.012191051 -0.000679405 0.010459873 -0.005473207 0.003624234 -0.006951769 -0.013941826 0.000136913 -0.003612553 0.015305961 -0.001675030 -0.006853730 -0.010555244 0.000470337 -0.004696676 0.011504494 -0.001074143 -0.013052460 0.001407821 -0.001072932 0.001999710 -0.006222500 0.000389168 0.003055878 0.005553985 -0.000542775 -0.006996229 0.001530446 -0.002271084 -0.002620131 -0.007033074 -0.000091887 0.002879444 0.005366122 0.000282605 0.005748449 -0.000670967 0.001747488 0.004569622 -0.005007764 0.000414623 0.005608185 0.003695489 -0.000350756 -0.003955426 -0.005246198 0.000291679 -0.002684282 0.005968719 -0.000487755 -0.006650625 0.000693180 -0.000470483 0.054228206 0.014418089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1661.75455258411 -1661.75461503142 -0.000062447306 -1661.75461511441 -0.000000082990 -1661.75461498030 0.000000134110 -1661.75461529986 -0.000000319560 -1661.75461531943 -0.000000019566 -1661.75461532004 -0.000000000617 -1661.75461532018 -0.000000000133 -1661.75461532020 -0.000000000022 -1661.75461532017 0.000000000031 -1661.75461532 10 1.655373479648e+03 -7.365405132516e+03 2.320703771209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604228. IVT= 206102 IEndB= 206102 NGot= 939524096 MDV= 462638869 LenX= 462638869 LenY= 462576924 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718140 -88.118539 -18.783913 -18.771114 -10.024827 -10.010732 -9.989156 -9.980203 -9.948782 -9.948012 -9.943391 -9.938664 -9.937896 -9.936414 -9.934208 -9.930814 -9.917956 -9.917883 -9.917674 -9.917016 -9.916932 -9.196824 -7.718729 -7.022754 -7.009326 -7.007878 -5.742066 -5.735971 -5.729165 -0.979481 -0.965128 -0.826109 -0.810745 -0.792066 -0.758503 -0.738908 -0.713236 -0.710668 -0.685320 -0.674189 -0.639981 -0.615923 -0.583738 -0.569410 -0.557474 -0.539649 -0.532922 -0.501420 -0.476423 -0.469685 -0.446174 -0.434976 -0.429257 -0.420688 -0.413993 -0.411080 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57.394765 57.403106 57.387923 57.381519 57.380768 105.845396 105.840397 495.303861 561.978377 1.655373479648D+03 PT6515.500S 2017-05-18T11:44:38.000+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 C 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 0.101134 0.376867 -0.137942 -0.143826 0.270160 0.261409 -0.434429 0.106903 0.093048 -0.323848 -0.887990 -0.367946 -0.358631 0.496976 -0.224389 -0.226229 -0.389577 -0.387496 -0.225468 -0.224718 -0.240133 0.286643 0.291272 0.292263 0.291732 0.248684 0.248984 0.248597 0.253463 0.234138 0.234465 0.235884 0.00000 -10.01073 -9.98916 -9.98020 -9.94878 -9.94801 -9.94339 -9.93866 -9.93790 -9.93641 -9.93421 -9.93081 -9.91796 -9.91788 -9.91767 -9.91702 -9.91693 -9.19682 -7.71873 -7.02275 -7.00933 -7.00788 -5.74207 -5.73597 -5.72917 -0.97948 -0.96513 -0.82611 -0.81074 -0.79207 -0.75850 -0.73891 -0.71324 -0.71067 -0.68532 -0.67419 -0.63998 -0.61592 -0.58374 -0.56941 -0.55747 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71814 -88.11854 -18.78391 -18.77111 -10.02483 -10.01073 -9.98916 -9.98020 -9.94878 -9.94801 -9.94339 -9.93866 -9.93790 -9.93641 -9.93421 -9.93081 -9.91796 -9.91788 -9.91767 -9.91702 -9.91693 -9.19682 -7.71873 -7.02275 -7.00933 -7.00788 -5.74207 -5.73597 -5.72917 -0.97948 -0.96513 -0.82611 -0.81074 -0.79207 -0.75850 -0.73891 -0.71324 -0.71067 -0.68532 -0.67419 -0.63998 -0.61592 -0.58374 -0.56941 -0.55747 -0.53965 -0.53292 -0.50142 -0.47642 -0.46969 -0.44617 -0.43498 -0.42926 -0.42069 -0.41399 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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 C 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 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 C 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 0.74385 1.22398 0.97510 1.00942 1.09864 0.91678 1.79977 1.78935 1.79783 0.22716 0.22830 0.22793 0.89000 0.75346 0.85798 0.85234 0.68910 0.87480 0.74112 1.22722 0.97950 1.00611 1.09260 0.86542 1.78904 1.80084 1.80324 0.21239 0.21043 0.21041 0.57886 0.73133 0.75658 0.34082 0.63766 0.74462 1.13254 0.85913 0.97553 0.87853 1.26910 1.09528 0.99874 0.36349 0.27733 0.35679 1.13257 0.85909 0.98100 0.86900 1.25880 1.08881 1.00331 0.37371 0.27080 0.34134 1.17433 0.81375 0.75222 0.47375 0.89341 0.90680 0.81604 -0.13318 -0.13351 0.16087 1.17435 0.81375 0.75420 0.48126 0.92663 0.88156 0.80103 -0.09792 -0.16203 0.14118 1.17445 0.81378 0.73617 0.72832 0.86276 0.89059 0.80936 -0.00204 0.09680 0.21909 1.17458 0.81363 0.78793 0.37521 0.91467 0.84260 0.72263 -0.01718 0.11297 0.16362 1.17453 0.81374 0.78612 0.31214 0.89489 0.85488 0.75124 0.08767 0.09016 0.15345 1.17449 0.81375 0.73811 0.76289 0.89238 0.81276 0.82792 0.05490 0.01224 0.19995 1.17437 0.81404 0.72318 0.85581 0.86547 0.85936 0.90586 0.08907 0.22124 0.27433 1.17439 0.81398 0.75644 0.56136 0.93046 0.90975 0.76675 0.08158 0.17513 0.19517 1.17439 0.81398 0.75658 0.56165 0.91867 0.91959 0.77032 0.08611 0.16690 0.19179 1.17439 0.81399 0.75212 0.39975 0.88395 0.83815 0.86445 -0.19092 0.03403 -0.04570 1.17443 0.81413 0.75766 0.53595 0.91800 0.90329 0.77924 0.00968 0.11381 0.21852 1.17443 0.81412 0.75878 0.53794 0.94656 0.88185 0.76845 0.15414 -0.00046 0.18522 1.17441 0.81404 0.75470 0.55022 0.92271 0.82134 0.86013 0.08020 0.18461 0.19781 1.17441 0.81405 0.75470 0.55097 0.91729 0.82963 0.85717 0.06136 0.23092 0.19090 1.17442 0.81415 0.75672 0.51778 0.91263 0.82878 0.86157 0.00424 0.19718 0.15258 1.17442 0.81415 0.75662 0.51777 0.91727 0.82334 0.86217 0.04025 0.16092 0.15219 1.17443 0.81417 0.75708 0.53393 0.93692 0.81519 0.84585 0.14398 0.13366 0.07628 0.50774 0.20767 0.50732 0.18970 0.50992 0.20119 0.50891 0.19931 0.51449 0.24257 0.51441 0.24216 0.51519 0.24589 0.51530 0.24617 0.51552 0.25415 0.51553 0.25398 0.51543 0.25209 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 C 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 0.044204 0.271813 -0.206455 -0.178445 0.275533 0.285986 -0.329289 0.109329 0.081198 -0.289392 -0.782725 -0.365003 -0.359985 0.475801 -0.224693 -0.221034 -0.360178 -0.381412 -0.220038 -0.219095 -0.231489 0.284595 0.302986 0.288897 0.291781 0.242939 0.243427 0.238915 0.238528 0.230330 0.230484 0.232489 0.00000 -1.85482491e-01 1.34427554e+00 9.52644546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4714 3.4168 2.4214 4.2143 -104.0347 -144.1167 -134.6250 12.3032 7.8615 -7.2819 23.5574 -16.5245 -7.0329 12.3032 7.8615 -7.2819 18.4313 120.1265 57.1530 -10.5018 75.6209 51.8509 -7.8880 35.8265 34.4961 22.8755 -8560.0362 -1892.1548 -791.4232 444.0175 249.7167 337.6259 -371.0549 -14.0785 -363.9639 -2091.3268 -1858.3607 -427.8751 -226.4040 99.1836 106.1399 0 -1661.7546153 3.791E-9 1.49E-5 17.5143833,-12.2855962,-5.2287871,9.1471225,5.8448132,-5.4138951 C01 [X(C17H11Cl1O2S1)] -0.1854825 1.3442755 0.9526445 @ 0.000002782 -0.000020454 0.000003422 -0.000060578 0.000031778 0.000020441 -0.000005045 0.000016565 -0.000001354 -0.000006871 0.000010342 0.000014424 0.000003350 -0.000003205 -0.000002570 -0.000001019 0.000014302 0.000006942 0.000053090 0.000006333 0.000030677 -0.000014890 -0.000017597 -0.000014940 0.000022906 -0.000029500 -0.000006219 -0.000017408 0.000016969 0.000006951 0.000049916 -0.000037453 -0.000049143 0.000004061 0.000009537 -0.000005577 0.000002979 0.000004445 0.000000684 -0.000012251 -0.000007048 0.000003894 -0.000008807 0.000013750 -0.000002378 0.000004865 -0.000002862 -0.000004280 0.000007359 0.000003678 0.000001646 -0.000001797 -0.000005924 -0.000005434 -0.000005506 0.000000681 0.000004841 -0.000000477 -0.000005828 -0.000003718 -0.000000906 -0.000009095 0.000000530 -0.000007170 0.000001442 0.000005939 -0.000004219 0.000002945 0.000005724 -0.000002675 0.000005314 -0.000007593 0.000001716 0.000002207 0.000005463 -0.000000112 0.000009462 -0.000008611 0.000000435 0.000009019 -0.000001153 0.000000380 0.000002695 0.000004521 -0.000002511 -0.000008396 -0.000006597 0.000001338 0.000000547 0.000005765 -0.000002078 -0.000009497 -0.000004277 -0.000000856 -0.000005155 0.000001983 303.6986999999998 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052589 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H11ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6986999999998 0 1 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26873.inp" -scrdir="/scratch/" chk=000052589-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 000052589 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 12 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 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 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 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 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| 0.000124 0.000037 0.080225 0.030397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.327537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.5732858808 248 572 248 81 81 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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.162232 0.000000 5.192223 3.162951 0.000000 2.982137 5.165388 5.500728 0.000000 4.685207 4.266388 2.405846 3.695133 0.000000 4.164099 4.750345 3.688637 2.418119 1.420343 0.000000 2.775433 1.812426 2.419286 3.689433 2.569520 2.938687 0.000000 4.172124 2.908382 1.270607 4.231833 1.494187 2.539088 1.502962 0.000000 2.781347 4.183451 4.231011 1.270195 2.537909 1.497312 2.542613 2.961765 0.000000 1.806482 2.760250 3.648200 2.413034 2.880444 2.528236 1.387350 2.490510 1.482174 0.000000 5.057526 1.943837 2.799108 6.712225 4.787970 5.709872 3.049892 3.312875 5.576700 4.339118 0.000000 6.101591 5.415478 2.834759 4.871595 1.416412 2.454707 3.861780 2.508007 3.832768 4.296618 5.546254 0.000000 5.291940 6.163793 4.858637 2.856123 2.454174 1.414108 4.352519 3.831110 2.511285 3.826440 7.072552 2.831232 0.000000 5.778641 2.772290 4.295876 7.856395 6.266126 7.108851 4.309373 4.790868 6.810178 5.457252 1.507313 7.047983 8.491234 0.000000 6.915731 6.685429 4.244164 5.099202 2.448521 2.829207 5.017740 3.806945 4.326421 5.163610 6.937258 1.410281 2.450744 8.436277 0.000000 6.573185 7.002035 5.079691 4.266526 2.828928 2.446732 5.214607 4.322939 3.810348 4.974740 7.600127 2.449135 1.411141 9.077001 1.417085 0.000000 6.128024 3.510571 5.211056 8.302921 6.980969 7.724712 4.995086 5.582044 7.339692 5.996485 2.544760 7.792460 9.081831 1.419903 9.134918 9.712463 0.000000 6.553921 3.605987 5.110250 8.758105 7.186380 8.049013 5.223046 5.693582 7.729299 6.349711 2.538946 7.932754 9.438222 1.419276 9.335676 10.012024 2.445620 0.000000 7.152650 4.710905 6.576313 9.530949 8.379927 9.093369 6.312290 6.968245 8.627680 7.243280 3.842190 9.197322 10.458820 2.459139 10.544680 11.117386 1.411646 2.824749 0.000000 7.521257 4.782997 6.497620 9.930784 8.552780 9.371367 6.494956 7.058814 8.962290 7.539044 3.839209 9.317532 10.770736 2.459552 10.720152 11.381088 2.825140 1.412592 2.447735 0.000000 7.791939 5.244268 7.129363 10.283375 9.082673 9.840423 6.964813 7.612014 9.366212 7.934542 4.349979 9.884680 11.235255 2.842701 11.269761 11.886118 2.448828 2.448746 1.415004 1.414307 0.000000 5.295067 2.490878 2.566950 6.629083 4.461678 5.443865 3.104815 3.108417 5.467742 4.383041 1.099129 5.105722 6.740564 2.189935 6.466469 7.176676 2.743219 3.421698 4.127643 4.607836 4.891120 0.000000 5.550706 2.496464 2.438674 6.963588 4.672710 5.731741 3.296089 3.227353 5.774860 4.648475 1.096594 5.270397 7.050728 2.192271 6.678025 7.454669 3.450362 2.710701 4.628216 4.107004 4.891975 1.791605 0.000000 6.693237 5.475256 2.485288 5.822967 2.163745 3.436407 4.176501 2.684537 4.699660 4.901651 5.228453 1.094331 3.925309 6.704764 2.190525 3.450839 7.499443 7.531232 8.880780 8.908688 9.512876 4.758976 4.830980 0.000000 5.330535 6.731101 5.810839 2.506179 3.434494 2.159825 4.956528 4.696945 2.685118 4.151308 7.838969 3.925362 1.094438 9.201739 3.453658 2.193698 9.734760 10.150800 11.080224 11.448435 11.874561 7.546618 7.886677 5.019223 0.000000 7.995606 7.588025 4.902575 6.171887 3.440662 3.924125 5.990835 4.681597 5.421318 6.229898 7.645929 2.174875 3.441866 9.137303 1.094920 2.181344 9.847967 10.007527 11.249926 11.390978 11.959548 7.131202 7.312248 2.528646 4.361552 0.000000 7.466357 8.078560 6.151731 4.926927 3.923980 3.438662 6.282027 5.417963 4.685285 5.951647 8.691516 3.440347 2.175357 10.167701 2.181100 1.095053 10.783283 11.106197 12.188259 12.475945 12.974275 8.248004 8.539618 4.358281 2.532608 2.511305 0.000000 5.867217 3.536672 5.060444 7.853011 6.598765 7.281399 4.747634 5.310613 6.918625 5.667439 2.750792 7.408864 8.587078 2.179520 8.690510 9.216998 1.096650 3.439175 2.177713 3.921781 3.442374 2.551197 3.778975 7.181436 9.216195 9.410911 10.260560 0.000000 6.638211 3.705807 4.873920 8.689659 6.980058 7.882045 5.166908 5.517546 7.637409 6.316508 2.741153 7.668536 9.245791 2.178763 9.061416 9.770324 3.439169 1.096655 3.921404 2.178639 3.442299 3.732737 2.486056 7.239351 9.983316 9.704699 10.855701 4.344608 0.000000 7.656078 5.480629 7.359825 10.029025 9.038454 9.689888 6.999383 7.686803 9.186926 7.838721 4.719286 9.861775 11.023522 3.449789 11.169995 11.700750 2.176123 3.920290 1.095542 3.441119 2.180205 4.835811 5.582355 9.577250 11.605048 11.876810 12.750611 2.505975 5.016944 0.000000 8.259651 5.590087 7.233710 10.695583 9.320835 10.148818 7.289668 7.831459 9.738854 8.318961 4.714298 10.059295 11.544014 3.449851 11.461913 12.141913 3.920651 2.176709 3.441518 1.095514 2.180051 5.552280 4.802845 9.622167 12.222804 12.112261 13.234790 5.017292 2.506644 4.347895 0.000000 8.693736 6.282057 8.223087 11.271715 10.172336 10.908864 8.023193 8.703314 10.391953 8.948362 5.445653 10.978803 12.305255 3.938383 12.362968 12.972927 3.441756 3.441947 2.181222 2.180688 1.095684 5.967218 5.967982 10.599875 12.924671 13.049513 14.060069 4.347483 4.347786 2.512460 2.512662 0.000000 C17H11ClO2S 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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,16,15,17,18,13,12,11,14,6,5,10,9,8,7,1,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:32ClSO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s2;s3s5s7;s4s6;s1s7s9;s2;s5;s6;s11;s12;s13s15;s14;s14;s17;s18;s19s20;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5407582 0.1275551 0.1077072 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= 9962 LenP2D= 30944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.92D-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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1661.34777472688 -1660.46236923966 0.885405487228 -1661.28147193443 -0.819102694775 -1661.56752389997 -0.286051965543 -1661.61104379399 -0.043519894017 -1661.74088478551 -0.129840991523 -1661.74855525716 -0.007670471643 -1661.75352889331 -0.004973636149 -1661.75425877028 -0.000729876977 -1661.75438687911 -0.000128108829 -1661.75440924425 -0.000022365143 -1661.75441515656 -0.000005912305 -1661.75462294939 -0.000207792834 -1661.75462089681 0.000002052586 -1661.75462332668 -0.000002429868 -1661.75462334571 -0.000000019035 -1661.75462355032 -0.000000204606 -1661.75462356967 -0.000000019348 -1661.75462357065 -0.000000000990 -1661.75462357065 0.000000000001 -1661.75462357067 -0.000000000020 -1661.75462357071 -0.000000000035 -1661.75462357 22 1.655373470634e+03 -7.365405132031e+03 2.320703751946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604632. IVT= 206506 IEndB= 206506 NGot= 939524096 MDV= 462638465 LenX= 462638465 LenY= 462576520 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= 30876 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= 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484407943. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 1.60D+03 2.74D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 9.00D+02 5.16D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 3.17D+00 2.01D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 2.64D-03 4.16D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 7.42D-07 6.35D-05. 24 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 5.11D-11 6.73D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.13D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.061 -0.415 217.648 -13.006 8.292 124.167 791.178 -133.042 579.420 -53.714 41.204 237.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.600S 2017-05-18T11:55:20.000+02:00 -100.71814 -88.11854 -18.78391 -18.77111 -10.02483 -10.01073 -9.98916 -9.98020 -9.94879 -9.94802 -9.94338 -9.93867 -9.93790 -9.93642 -9.93422 -9.93081 -9.91795 -9.91788 -9.91767 -9.91701 -9.91693 -9.19683 -7.71873 -7.02276 -7.00933 -7.00788 -5.74206 -5.73597 -5.72916 -0.97948 -0.96512 -0.82611 -0.81075 -0.79207 -0.75851 -0.73891 -0.71324 -0.71067 -0.68532 -0.67419 -0.63998 -0.61592 -0.58374 -0.56941 -0.55747 -0.53965 -0.53292 -0.50142 -0.47642 -0.46969 -0.44618 -0.43498 -0.42926 -0.42069 -0.41400 -0.41108 -0.40735 -0.40083 -0.38647 -0.38464 -0.38089 -0.37460 -0.37144 -0.36569 -0.34969 -0.34633 -0.33186 -0.32932 -0.31695 -0.31544 -0.30953 -0.30769 -0.27632 -0.26947 -0.26011 -0.25521 -0.23892 -0.23735 -0.23192 -0.22357 -0.21285 -0.15718 -0.08897 -0.06952 -0.06490 -0.04784 -0.03460 -0.02054 -0.00337 0.01969 0.03073 0.08579 0.08814 0.09007 0.10942 0.11206 0.11433 0.11980 0.12351 0.13008 0.13450 0.14516 0.15081 0.15556 0.15964 0.17181 0.18222 0.19139 0.19453 0.20596 0.21434 0.22794 0.23285 0.23365 0.24716 0.25252 0.25554 0.25935 0.27213 0.27947 0.28167 0.28396 0.29026 0.29370 0.29721 0.31213 0.31573 0.32180 0.32574 0.32818 0.33391 0.33514 0.34092 0.34958 0.35216 0.35431 0.36060 0.36164 0.36513 0.36815 0.38021 0.38707 0.39123 0.39661 0.39847 0.40423 0.40759 0.41330 0.41652 0.41770 0.43214 0.44951 0.45087 0.46282 0.48154 0.48494 0.48710 0.49284 0.50285 0.50845 0.53436 0.54850 0.55956 0.56757 0.58072 0.59466 0.59941 0.59996 0.60687 0.61205 0.61786 0.64648 0.65099 0.66833 0.67915 0.69477 0.71155 0.71896 0.72585 0.73700 0.76231 0.77112 0.78989 0.80689 0.82618 0.82769 0.87038 0.89523 0.90423 0.90542 0.90837 0.93333 0.93771 0.95653 0.97137 0.98681 0.99347 1.00419 1.02018 1.03179 1.06158 1.07210 1.09043 1.10009 1.12835 1.13939 1.14232 1.16003 1.18640 1.21503 1.21862 1.24504 1.29022 1.29675 1.32263 1.45867 1.47395 1.63734 1.72399 5.11556 5.15218 5.26874 5.86762 5.90064 5.92447 7.45727 8.84718 22.21610 22.31557 22.43865 22.51310 22.52719 22.54076 22.55255 22.57257 22.59902 22.61247 22.65472 22.65885 22.66860 22.68273 22.71938 22.76169 22.76554 41.51720 41.55169 191.71897 217.74805 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 C 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 0.044210 0.271760 -0.206439 -0.178453 0.275583 0.285902 -0.329172 0.109103 0.081276 -0.289341 -0.782678 -0.364956 -0.360027 0.475939 -0.224712 -0.221042 -0.360247 -0.381475 -0.220035 -0.219141 -0.231466 0.284572 0.302993 0.288896 0.291791 0.242963 0.243438 0.238947 0.238515 0.230331 0.230502 0.232463 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 C C C C C C C C C C C C C C C C C 0.044210 0.271760 -0.206439 -0.178453 0.275583 0.285902 -0.329172 0.109103 0.081276 -0.289341 -0.195113 -0.076060 -0.068236 0.475939 0.018251 0.022395 -0.121300 -0.142960 0.010297 0.011361 0.000997 0.00000 2.59176388e-01 -1.61689283e+00 2.59775955e-01 3.95060654e+02 -4.14836615e-01 2.17647510e+02 -1.30061696e+01 8.29190427e+00 1.24166573e+02 -5.7118 -0.0017 -0.0010 -0.0009 3.6878 5.1702 8.3791 21.1817 41.0765 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 4.9157 21.1274 41.0727 51.6766 59.0525 76.8259 116.1154 126.3508 161.1016 164.4435 219.0738 242.5180 265.5016 284.1221 330.7716 334.9375 347.0688 373.9594 401.5431 419.3154 423.8250 465.1646 475.1040 519.3524 531.5589 548.8234 615.8765 619.4980 631.2205 685.1488 687.4633 701.2537 716.5344 773.0231 787.4270 803.8885 809.8148 823.8248 843.3082 850.3614 852.5453 879.9801 928.3422 930.9012 978.5423 989.8752 996.5799 998.9222 1014.2206 1024.8252 1026.1938 1068.5395 1078.5212 1090.8789 1113.1354 1127.1301 1173.2396 1174.2390 1188.1502 1211.7365 1224.9228 1237.4352 1270.1735 1283.8978 1324.7606 1385.3857 1402.4136 1433.9374 1438.9255 1440.0616 1470.7470 1483.1808 1501.6899 1532.5739 1544.7569 1592.9521 1597.4937 1605.6325 1612.4738 3073.6995 3124.2643 3125.9780 3138.4634 3139.8204 3150.8435 3154.2916 3160.1821 3164.8976 3166.9355 3174.4163 6.6663 4.3277 7.2936 3.9373 10.5327 11.3897 5.7501 5.6614 8.4366 8.6929 8.5050 6.4852 7.4086 9.2862 5.4374 3.1844 10.6509 11.3965 2.7923 5.3809 3.8176 6.7657 5.6732 5.9215 8.3646 6.4457 6.0946 5.0744 6.9913 4.8187 7.9652 1.6729 2.9413 2.0938 8.0202 1.6774 4.2744 9.8390 3.6706 6.5036 1.2682 1.5050 1.4490 1.6548 1.3934 6.1889 1.3937 1.3254 1.3622 2.7640 2.1995 1.4109 3.5899 3.2361 1.1339 2.5915 1.0732 1.0530 1.1124 1.2252 2.8251 2.1383 4.8759 2.2124 1.2832 8.8873 10.1814 1.1314 2.4246 2.1686 2.7756 2.3266 9.5352 10.9432 10.7073 6.0723 8.0527 6.6468 6.0975 1.0593 1.0855 1.0884 1.0919 1.0864 1.0964 1.0903 1.1077 1.0947 1.1017 1.1004 0.0001 0.0011 0.0072 0.0062 0.0216 0.0396 0.0457 0.0533 0.1290 0.1385 0.2405 0.2247 0.3077 0.4417 0.3505 0.2105 0.7559 0.9390 0.2653 0.5574 0.4040 0.8625 0.7545 0.9410 1.3925 1.1439 1.3620 1.1474 1.6412 1.3327 2.2179 0.4847 0.8897 0.7372 2.9299 0.6387 1.6516 3.9343 1.5380 2.7708 0.5431 0.6867 0.7357 0.8449 0.7861 3.5730 0.8156 0.7792 0.8256 1.7103 1.3647 0.9491 2.4603 2.2689 0.8278 1.9398 0.8704 0.8554 0.9252 1.0599 2.4975 1.9292 4.6348 2.1487 1.3269 10.0499 11.7981 1.3706 2.9578 2.6497 3.5374 3.0155 12.6689 15.1439 15.0539 9.0783 12.1080 10.0961 9.3409 5.8966 6.2425 6.2664 6.3370 6.3104 6.4132 6.3914 6.5178 6.4604 6.5101 6.5334 0.3884 0.3066 0.8775 1.2367 2.9334 0.1679 0.4978 0.0612 1.1478 1.0377 1.5081 4.0033 1.1867 1.3285 1.3276 1.2352 2.2415 19.5088 0.0289 0.4628 1.1482 0.5878 7.3633 0.3395 2.0563 29.8673 4.2850 38.6765 25.6760 0.9686 0.3234 59.4504 62.5885 40.1785 80.5282 38.4764 17.4383 27.4240 0.7005 21.2036 0.4566 0.8972 2.5751 0.3690 0.0188 1.7504 3.4333 0.0916 0.0983 7.1039 6.8336 6.8359 12.6696 1.1707 6.2841 193.7052 8.7403 0.0276 5.8881 21.7857 48.8444 58.9208 373.3738 38.5333 0.3745 0.3511 0.6426 5.6541 2.5279 9.0069 29.6663 11.3611 285.5506 20.5122 343.4192 0.9574 6.8868 1.9845 0.1011 6.8160 6.3735 1.1849 13.0834 4.0505 33.9141 5.2535 3.8505 0.9836 28.5552 27.8569 17 16 8 8 6 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 -0.01 0.00 -0.01 0.01 0.01 0.20 0.02 -0.01 0.25 -0.03 0.00 -0.17 -0.01 0.00 0.04 -0.02 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 0.13 -0.02 0.00 -0.08 -0.01 0.00 0.01 0.02 -0.01 0.05 -0.01 0.00 0.05 -0.03 0.01 -0.15 0.02 -0.01 -0.02 -0.02 0.00 -0.04 -0.03 0.01 -0.14 0.11 -0.16 -0.01 -0.05 0.14 -0.09 0.11 -0.15 -0.06 -0.05 0.14 -0.15 0.03 0.00 -0.14 0.07 -0.07 0.04 -0.03 0.05 0.02 0.00 0.00 0.13 -0.04 0.01 -0.23 -0.02 0.00 -0.03 -0.04 0.01 -0.21 0.17 -0.27 0.05 -0.12 0.26 -0.10 0.18 -0.27 -0.06 -0.11 0.26 -0.20 0.04 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.05 0.00 -0.01 0.08 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.04 -0.01 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