Gaussian 09 GINC-KIMIK2025 CBGUSER 000208868 EM64L-G09RevD.01 12-Nov-2017 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 363.6662999999998 0 1 AuxInfo=1/0/N:24,13,15,12,16,14,19,20,21,22,18,17,23,1,10,11,6,7,8,9,3,4,5,2/E:(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:41ClSO1O1OOO1O1O1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;s8s9;;s12;s10s12;s13;s15;s2;s5s17;s17;s18;s1s19;s11s20s21;s6s7s16;s5;s12;s12;s13;s13;s14;s14;s15;s15;s10;s16;s16;s19;s20;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16760.inp" -scrdir="/scratch/" chk=000208868.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208868 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 35 32 16 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 5 5 6 6 7 8 9 10 10 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 24 24 24 21 3 4 10 17 18 24 23 41 23 11 11 14 33 22 13 14 25 26 15 27 28 29 30 16 31 32 23 34 35 18 19 20 21 36 22 37 22 38 39 40 1.7042 1.4507 1.4457 1.713 1.7468 1.3656 1.4538 1.3806 0.993 1.2081 1.2124 1.2186 1.4857 1.0305 1.5005 1.5325 1.5372 1.1097 1.1076 1.5329 1.1084 1.1134 1.1168 1.1175 1.5328 1.1104 1.1081 1.4964 1.1129 1.1156 1.4068 1.3908 1.4054 1.4057 1.1034 1.3956 1.0922 1.4003 1.1 1.0942 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 3 4 4 10 18 23 2 2 14 8 8 9 13 13 13 14 14 25 12 12 12 15 15 27 10 10 10 12 12 29 13 13 13 16 16 31 15 15 15 23 23 34 2 2 18 5 5 17 17 17 21 18 18 22 1 1 19 11 11 20 6 6 7 5 5 5 38 38 39 2 2 2 2 2 2 5 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 10 17 10 17 17 24 41 14 33 33 9 22 22 14 25 26 25 26 26 15 27 28 27 28 28 12 29 30 29 30 30 16 31 32 31 32 32 23 34 35 34 35 35 18 19 19 17 20 20 21 36 36 22 37 37 19 22 22 20 21 21 7 16 16 38 39 40 39 40 40 118.6228 107.9089 107.5899 109.1996 109.6319 102.705 118.6667 112.8406 117.1619 116.7352 111.9243 126.0571 117.805 116.1299 113.2195 109.5893 109.8367 108.3925 110.2494 105.2335 111.1918 110.1426 110.2504 110.0516 109.5616 105.4889 114.4094 106.7973 109.5528 109.2552 110.631 105.7699 110.8844 110.3699 110.4145 109.5496 109.8639 105.6261 111.1641 111.0938 110.6151 110.38 108.839 104.5324 121.5774 118.9933 119.4257 113.3931 125.1556 121.4404 120.015 120.3234 119.6615 118.0262 121.8967 120.0654 119.0855 121.2162 119.6963 117.4141 121.2154 121.3697 119.253 109.5755 131.1687 101.3996 110.0753 110.315 111.3199 110.6513 112.5381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 4 4 17 17 3 3 4 4 10 10 24 24 18 18 18 41 41 2 2 2 33 33 33 8 8 9 9 14 14 14 25 25 25 26 26 26 13 13 13 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 31 31 31 32 32 32 15 15 34 34 35 35 2 2 19 19 2 2 18 18 5 5 17 17 17 17 36 36 18 18 37 37 1 1 19 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 17 17 17 17 17 17 18 18 24 24 24 23 23 14 14 14 14 14 14 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 33 14 33 14 33 18 19 18 19 18 19 17 20 38 39 40 7 16 12 29 30 12 29 30 20 21 20 21 15 27 28 15 27 28 15 27 28 10 29 30 10 29 30 10 29 30 16 31 32 16 31 32 16 31 32 23 34 35 23 34 35 23 34 35 6 7 6 7 6 7 5 20 5 20 21 36 21 36 22 37 22 37 1 22 1 22 11 21 11 21 11 20 11 20 35.735 172.483 -94.4772 42.2708 149.2144 -74.0376 170.5949 -10.1039 -59.1164 120.1848 56.8818 -123.8171 174.1163 -7.0686 -176.1137 65.9448 -58.8372 -0.5917 178.867 92.5473 -146.4365 -32.3278 -46.1784 74.8378 -171.0535 144.6384 -35.6695 -34.3949 145.2973 -174.727 -52.4577 63.551 -53.5891 68.6802 -175.3111 61.5534 -176.1774 -60.1687 -71.585 168.766 52.7181 166.6042 46.9553 -69.0926 51.9081 -67.7408 176.2113 -177.2728 -55.6912 60.7177 60.4052 -178.0132 -61.6043 -55.1504 66.4312 -177.16 173.6472 -63.0136 52.61 51.5855 174.9247 -69.4517 -64.0223 59.3169 174.9405 156.8799 -23.7474 33.133 -147.4943 -81.0459 98.3268 -3.6188 177.5167 177.083 -1.7815 -177.9034 2.0819 1.4131 -178.6017 -178.0164 0.742 0.7088 179.4673 -179.5217 -0.02 0.4929 179.9947 -179.5832 0.7252 1.6348 -178.0569 -1.2647 178.4153 179.2445 -1.0755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 17391 NPrTT= 87289 LenC2= 13369 LenP2D= 40299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.07D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00204 0.00302 0.00324 0.00334 0.00349 0.00381 0.00728 0.00953 0.01168 0.01631 0.01671 0.01716 0.01941 0.01949 0.02041 0.02073 0.02081 0.02104 0.02136 0.02198 0.02766 0.03312 0.03548 0.03552 0.03663 0.04325 0.04629 0.04747 0.04818 0.04839 0.05206 0.05257 0.08214 0.08288 0.08720 0.09489 0.09763 0.09948 0.10057 0.10097 0.10159 0.10654 0.11684 0.12109 0.12133 0.12302 0.12556 0.13225 0.13298 0.14107 0.15684 0.15944 0.15988 0.16019 0.16112 0.16455 0.16949 0.19860 0.21866 0.21895 0.22007 0.22424 0.22568 0.23599 0.24462 0.24556 0.24830 0.24975 0.25093 0.25202 0.25520 0.25804 0.26013 0.26915 0.27676 0.28305 0.29174 0.29211 0.30053 0.31248 0.31878 0.31979 0.32126 0.32151 0.32300 0.32441 0.32561 0.32637 0.32776 0.32813 0.32868 0.33096 0.33536 0.33695 0.34308 0.34314 0.34739 0.34771 0.37591 0.38520 0.39429 0.41420 0.41818 0.43531 0.44756 0.45023 0.46949 0.47949 0.48991 0.49357 0.52494 0.55353 0.91208 0.94122 0.97360 1.00642 RFO step: Lambda=-2.10014524D-08. 1 2 0.00103406 0.00000053 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.40348 3.07894 3.07793 3.52236 3.57150 2.61949 2.78441 2.65613 1.88207 2.36384 2.42591 2.44560 2.81623 1.96082 2.81951 2.92041 2.91980 2.09666 2.09912 2.91801 2.09623 2.09541 2.09371 2.09208 2.91082 2.09216 2.09288 2.86357 2.09209 2.09449 2.67685 2.63495 2.66216 2.67055 2.07027 2.67493 2.06442 2.67709 2.07587 2.08926 2.08836 2.09170 1.85570 1.84544 1.99871 1.90279 1.72946 2.05968 1.90352 2.00488 1.83359 2.00580 2.16901 2.07509 2.03883 2.00540 1.90140 1.91757 1.87369 1.90855 1.85046 1.95560 1.90380 1.92683 1.91649 1.90413 1.85426 2.03552 1.82503 1.86722 1.92322 1.93691 1.86577 1.95177 1.92047 1.92223 1.90597 1.90996 1.85066 1.97304 1.94476 1.93359 1.88663 1.88068 1.83894 2.10158 2.03822 2.14314 2.04320 2.18673 2.05303 2.08674 2.08074 2.11570 2.09808 2.13639 2.04860 2.03640 2.17711 2.06890 2.00985 2.15730 2.11603 2.12326 1.93791 2.22201 1.83137 1.93329 1.93058 1.92169 1.91750 1.92734 0.61638 2.83783 -1.73479 0.48667 2.52672 -1.53501 3.00362 -0.16122 -1.00900 2.10935 1.08504 -2.07979 3.06107 -0.10430 -3.08307 1.12684 -1.01615 -0.00735 3.12895 1.52540 -2.62930 -0.65415 -0.60536 1.52312 -2.78491 2.74307 -0.40369 -0.37545 2.76097 -3.11355 -0.98779 1.04348 -1.01106 1.11470 -3.13721 1.00903 3.13479 -1.11712 -1.24908 2.95792 0.89473 2.91644 0.84025 -1.22294 0.91630 -1.15989 3.06010 -3.13859 -1.01718 1.01687 1.02611 -3.13566 -1.10161 -0.99950 1.12192 -3.12722 3.09835 -1.05595 0.98542 0.96859 3.09748 -1.14434 -1.05007 1.07882 3.12018 3.04980 -0.09745 0.88862 -2.25863 -1.09075 2.04519 -0.06941 3.09409 3.09686 -0.02282 -3.09014 0.05459 0.02761 -3.11084 -3.12000 0.00501 -0.00231 3.12270 -3.10827 -0.00683 0.03012 3.13156 -3.12427 0.02235 0.03308 -3.10348 -0.05586 3.08027 3.12940 -0.01766 -0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00012 0.00000 0.00013 0.00003 0.00005 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00004 -0.00016 -0.00001 -0.00007 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00007 0.00015 -0.00006 -0.00012 0.00004 -0.00001 0.00005 -0.00003 0.00011 -0.00006 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 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0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00050 0.00045 0.00049 0.00044 0.00049 0.00044 -0.00002 -0.00002 -0.00002 -0.00001 0.00005 0.00005 -0.00024 -0.00020 0.00029 0.00028 0.00029 0.00000 0.00005 -0.00008 -0.00006 -0.00010 0.00000 0.00002 -0.00003 -0.00049 -0.00048 -0.00047 -0.00045 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 -0.00006 -0.00006 -0.00003 0.00000 -0.00005 0.00002 -0.00003 -0.00008 -0.00001 0.00001 -0.00004 0.00003 -0.00022 -0.00022 -0.00028 -0.00021 -0.00022 -0.00028 -0.00023 -0.00024 -0.00029 0.00007 0.00006 -0.00001 0.00009 0.00008 0.00001 0.00013 0.00012 0.00005 0.00115 0.00120 0.00114 0.00119 0.00127 0.00132 -0.00004 -0.00008 -0.00004 -0.00008 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00005 -0.00006 0.00009 -0.00005 0.00009 0.00008 0.00006 0.00006 0.00005 0.00002 0.00004 -0.00014 -0.00012 0.00002 -0.00021 -0.00003 0.00023 0.00015 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00012 0.00001 -0.00011 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00006 -0.00007 0.00010 0.00024 -0.00004 -0.00022 -0.00003 0.00002 0.00005 -0.00008 0.00010 -0.00004 0.00004 0.00000 0.00009 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00019 -0.00002 0.00001 -0.00009 -0.00001 -0.00010 0.00000 -0.00002 0.00004 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00002 -0.00005 0.00001 0.00004 0.00001 0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00118 0.00128 0.00111 0.00121 0.00119 0.00129 -0.00013 -0.00020 -0.00016 -0.00023 -0.00001 -0.00007 -0.00086 -0.00093 0.00083 0.00083 0.00084 -0.00001 -0.00006 -0.00032 -0.00034 -0.00046 -0.00034 -0.00036 -0.00048 0.00037 0.00035 0.00039 0.00037 -0.00008 -0.00010 -0.00006 -0.00009 -0.00012 -0.00007 -0.00010 -0.00012 -0.00008 -0.00033 -0.00037 -0.00017 -0.00033 -0.00037 -0.00017 -0.00031 -0.00034 -0.00015 -0.00028 -0.00028 -0.00032 -0.00025 -0.00025 -0.00029 -0.00028 -0.00028 -0.00032 0.00018 0.00021 0.00013 0.00020 0.00022 0.00015 0.00024 0.00026 0.00019 0.00072 0.00067 0.00071 0.00066 0.00079 0.00074 -0.00018 -0.00012 -0.00012 -0.00005 0.00009 0.00006 0.00002 0.00000 0.00009 0.00010 0.00002 0.00003 -0.00007 0.00003 -0.00004 0.00005 0.00001 0.00003 0.00000 0.00002 0.00007 0.00005 -0.00004 -0.00005 3.40351 3.07873 3.07790 3.52258 3.57166 2.61953 2.78442 2.65610 1.88207 2.36384 2.42591 2.44564 2.81611 1.96083 2.81940 2.92042 2.91985 2.09666 2.09912 2.91802 2.09624 2.09540 2.09374 2.09208 2.91082 2.09214 2.09287 2.86357 2.09209 2.09449 2.67683 2.63493 2.66212 2.67056 2.07026 2.67497 2.06443 2.67711 2.07587 2.08926 2.08836 2.09164 1.85563 1.84554 1.99896 1.90275 1.72924 2.05965 1.90354 2.00493 1.83351 2.00590 2.16898 2.07513 2.03883 2.00548 1.90138 1.91755 1.87365 1.90852 1.85047 1.95559 1.90379 1.92685 1.91648 1.90411 1.85430 2.03571 1.82501 1.86723 1.92313 1.93690 1.86566 1.95177 1.92045 1.92227 1.90597 1.90996 1.85061 1.97307 1.94475 1.93363 1.88663 1.88068 1.83886 2.10157 2.03822 2.14315 2.04321 2.18670 2.05305 2.08672 2.08079 2.11567 2.09810 2.13640 2.04858 2.03635 2.17712 2.06895 2.00986 2.15735 2.11597 2.12328 1.93788 2.22201 1.83138 1.93328 1.93056 1.92169 1.91751 1.92734 0.61755 2.83912 -1.73368 0.48788 2.52790 -1.53372 3.00348 -0.16142 -1.00916 2.10913 1.08503 -2.07987 3.06022 -0.10523 -3.08224 1.12768 -1.01531 -0.00736 3.12890 1.52508 -2.62964 -0.65460 -0.60570 1.52276 -2.78539 2.74343 -0.40334 -0.37507 2.76135 -3.11363 -0.98789 1.04342 -1.01115 1.11459 -3.13728 1.00894 3.13467 -1.11719 -1.24941 2.95755 0.89455 2.91611 0.83989 -1.22312 0.91599 -1.16023 3.05995 -3.13888 -1.01746 1.01655 1.02586 -3.13591 -1.10190 -0.99978 1.12164 -3.12754 3.09854 -1.05574 0.98555 0.96879 3.09770 -1.14419 -1.04983 1.07908 3.12037 3.05052 -0.09678 0.88933 -2.25797 -1.08995 2.04593 -0.06959 3.09398 3.09675 -0.02287 -3.09005 0.05466 0.02764 -3.11084 -3.11990 0.00512 -0.00229 3.12273 -3.10834 -0.00680 0.03007 3.13161 -3.12426 0.02238 0.03309 -3.10346 -0.05579 3.08032 3.12936 -0.01772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000007 0.003298 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.269077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 5 5 6 6 7 8 9 10 10 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 24 24 24 21 3 4 10 17 18 24 23 41 23 11 11 14 33 22 13 14 25 26 15 27 28 29 30 16 31 32 23 34 35 18 19 20 21 36 22 37 22 38 39 40 1.801 1.6293 1.6288 1.864 1.89 1.3862 1.4734 1.4056 0.996 1.2509 1.2837 1.2942 1.4903 1.0376 1.492 1.5454 1.5451 1.1095 1.1108 1.5441 1.1093 1.1088 1.1079 1.1071 1.5403 1.1071 1.1075 1.5153 1.1071 1.1084 1.4165 1.3944 1.4088 1.4132 1.0955 1.4155 1.0924 1.4167 1.0985 1.1056 1.1051 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 3 4 4 10 18 23 2 2 14 8 8 9 13 13 13 14 14 25 12 12 12 15 15 27 10 10 10 12 12 29 13 13 13 16 16 31 15 15 15 23 23 34 2 2 18 5 5 17 17 17 21 18 18 22 1 1 19 11 11 20 6 6 7 5 5 5 38 38 39 2 2 2 2 2 2 5 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 10 17 10 17 17 24 41 14 33 33 9 22 22 14 25 26 25 26 26 15 27 28 27 28 28 12 29 30 29 30 30 16 31 32 31 32 32 23 34 35 34 35 35 18 19 19 17 20 20 21 36 36 22 37 37 19 22 22 20 21 21 7 16 16 38 39 40 39 40 40 119.8455 106.3239 105.7361 114.5179 109.0216 99.0908 118.011 109.0636 114.8712 105.0571 114.9236 124.2753 118.8938 116.8164 114.9008 108.9421 109.8685 107.3546 109.3516 106.0236 112.0477 109.0798 110.3994 109.8067 109.0987 106.2414 116.6264 104.5664 106.9838 110.1925 110.977 106.9005 111.828 110.0347 110.1359 109.2038 109.4324 106.0347 113.0469 111.4266 110.7865 108.0959 107.755 105.3635 120.4115 116.7814 122.7929 117.0666 125.2903 117.6298 119.5614 119.2176 121.2207 120.211 122.4063 117.3762 116.6772 124.7392 118.5395 115.1558 123.6039 121.2396 121.6537 111.0338 127.3117 104.9299 110.7691 110.6139 110.1049 109.8645 110.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 4 4 17 17 3 3 4 4 10 10 24 24 18 18 18 41 41 2 2 2 33 33 33 8 8 9 9 14 14 14 25 25 25 26 26 26 13 13 13 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 13 31 31 31 32 32 32 15 15 34 34 35 35 2 2 19 19 2 2 18 18 5 5 17 17 17 17 36 36 18 18 37 37 1 1 19 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 17 17 17 17 17 17 18 18 24 24 24 23 23 14 14 14 14 14 14 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 33 14 33 14 33 18 19 18 19 18 19 17 20 38 39 40 7 16 12 29 30 12 29 30 20 21 20 21 15 27 28 15 27 28 15 27 28 10 29 30 10 29 30 10 29 30 16 31 32 16 31 32 16 31 32 23 34 35 23 34 35 23 34 35 6 7 6 7 6 7 5 20 5 20 21 36 21 36 22 37 22 37 1 22 1 22 11 21 11 21 11 20 11 35.3157 162.5958 -99.396 27.8841 144.7701 -87.9498 172.0945 -9.2371 -57.8114 120.8569 62.1682 -119.1634 175.3867 -5.9761 -176.6471 64.5633 -58.2212 -0.4213 179.2758 87.3991 -150.6478 -37.4799 -34.6847 87.2684 -159.5637 157.1661 -23.1298 -21.5119 158.1922 -178.3935 -56.5962 59.7871 -57.9295 63.8678 -179.7489 57.8132 179.6105 -64.0062 -71.567 169.4765 51.2641 167.0995 48.143 -70.0695 52.5 -66.4565 175.3311 -179.8281 -58.2799 58.2622 58.7919 -179.6599 -63.1177 -57.2669 64.2813 -179.1765 177.5224 -60.5013 56.4603 55.4963 177.4726 -65.5658 -60.1647 61.8116 178.7732 174.7406 -5.5836 50.9143 -129.4098 -62.4952 117.1807 -3.977 177.2785 177.4372 -1.3073 -177.0519 3.128 1.582 -178.2382 -178.7627 0.2873 -0.1324 178.9176 -178.0908 -0.3914 1.7257 179.425 -179.0075 1.2807 1.8956 -177.8161 -3.2004 176.4863 179.3014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6662999999998 AuxInfo=1/0/N:24,13,15,12,16,14,19,20,21,22,18,17,23,1,10,11,6,7,8,9,3,4,5,2/E:(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:41ClSO1O1OOO1O1O1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;s8s9;;s12;s10s12;s13;s15;s2;s5s17;s17;s18;s1s19;s11s20s21;s6s7s16;s5;s12;s12;s13;s13;s14;s14;s15;s15;s10;s16;s16;s19;s20;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381059 0.000000 5.259051 1.450727 0.000000 6.263203 1.445709 2.490803 0.000000 5.847183 2.874618 4.259379 2.992474 0.000000 12.746113 7.749271 7.861168 6.804694 9.219754 0.000000 12.918977 7.613327 8.001023 6.740489 8.583653 2.235136 0.000000 2.796414 6.693197 7.114333 7.255932 5.907381 13.976974 13.937836 0.000000 4.154762 6.668020 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2.175859 2.769667 4.721102 5.345395 5.694095 6.746387 7.036098 7.469967 4.174321 5.963436 3.101023 2.559944 1.774277 0.000000 7.700757 3.699732 3.932615 4.809985 4.924328 8.454519 7.510992 9.157138 8.589637 2.068580 8.250839 2.190124 3.543953 1.107941 4.744157 6.062402 4.678318 5.198857 5.412861 6.332600 6.522523 6.914525 7.291044 6.021905 2.415341 2.564931 3.783951 3.910316 0.000000 6.985160 2.808307 2.446131 3.988844 5.086106 7.631052 7.151203 8.833090 8.682282 2.100105 8.097373 2.199471 2.817652 1.107081 4.258612 5.266173 4.156798 5.095078 4.676955 6.293396 5.973300 6.664044 6.659750 6.428865 2.570481 3.108107 2.588317 3.140581 1.779416 0.000000 10.817455 5.315320 5.845054 4.816104 6.567572 4.089415 2.773961 12.056305 11.495774 4.810310 11.146993 2.799056 2.186651 4.260565 1.107122 2.172612 7.039384 7.416632 8.117613 8.816691 9.422874 9.715445 2.761247 7.389258 3.113190 2.573084 3.103049 2.541802 4.936833 4.796195 0.000000 11.014399 5.744674 5.793522 5.590286 7.579007 4.065107 2.900209 12.623717 12.268636 5.235488 11.801615 2.800644 2.188233 4.245980 1.107503 2.175850 7.576438 8.211011 8.447873 9.610090 9.822507 10.328698 2.801112 8.590366 2.559850 3.123504 2.546551 3.097388 4.856532 4.468409 1.769082 0.000000 7.079530 2.357085 3.626924 2.909967 2.586143 7.966664 7.256203 7.945505 7.165400 1.037621 6.919456 2.742306 3.425301 2.144973 4.625722 5.663921 3.204398 3.293121 4.439137 4.611051 5.501224 5.554998 6.917496 3.681706 3.729353 2.546877 4.046765 3.014603 2.608924 2.990053 4.518202 5.273848 0.000000 10.634095 5.637871 5.443679 5.104184 7.896817 2.583544 3.205858 12.368356 12.375087 5.962483 11.723296 4.266073 2.829651 5.327028 2.200954 1.107084 7.503583 8.321450 8.200142 9.687086 9.591260 10.245890 2.136362 9.017848 4.444955 4.802432 2.613385 3.140297 6.256962 5.201624 3.104706 2.546966 6.108624 0.000000 10.366795 5.140095 5.435295 4.184617 6.886516 2.667496 3.143838 11.730018 11.556450 5.544328 11.007656 4.233038 2.788606 5.295003 2.193825 1.108358 6.902549 7.486133 7.797737 8.847711 9.120654 9.570155 2.132850 7.843864 4.760977 4.441521 3.111088 2.542549 6.280569 5.436381 2.559427 3.102963 5.427277 1.761897 0.000000 2.869795 2.876042 2.433488 4.060394 4.542903 10.056011 10.315945 5.053095 5.780938 4.069681 4.745916 6.078824 6.075939 4.855601 7.574455 7.986479 2.153074 3.446502 1.095537 3.921124 2.191416 3.438411 9.493877 5.864868 6.810341 6.672738 5.745321 5.587458 5.381316 4.350531 8.060110 8.177279 4.799145 7.791283 7.604494 0.000000 5.003972 5.074167 6.235553 5.463725 2.802857 12.158128 11.922316 3.815633 2.315157 5.346949 2.580557 7.830990 8.218980 6.799821 9.475171 10.119045 3.430569 2.197173 3.917126 1.092442 3.434035 2.149242 11.404212 2.627970 8.787202 7.684063 8.573041 7.453316 6.992198 7.147025 9.357664 10.279848 5.154979 10.457667 9.503601 5.012264 0.000000 7.933494 4.786919 6.398144 4.497538 2.052258 9.907595 9.262413 7.449835 5.981529 4.445994 6.255057 6.087098 6.469910 5.731202 7.286399 8.020651 4.439812 3.318682 5.729511 3.965631 6.135794 5.373813 9.011656 1.098503 7.081494 5.487343 7.242822 5.707063 6.004169 6.529310 6.797146 8.135079 3.590718 8.695270 7.427309 6.592726 3.722168 0.000000 6.962937 5.087577 6.549131 5.286097 2.132764 11.319548 10.694981 6.179499 4.454886 4.693692 4.915044 6.810451 7.397707 6.064744 8.441749 9.274288 4.133413 2.795050 5.177863 2.893742 5.241785 4.254977 10.399309 1.105589 7.741722 6.355257 8.021914 6.712957 6.138758 6.751777 8.084092 9.208986 4.102900 9.824922 8.740907 6.168836 2.397070 1.806647 0.000000 6.927604 4.970161 6.492605 4.690833 2.130465 10.777674 10.461759 6.027493 4.638813 5.173664 4.901862 7.207417 7.422120 6.621618 8.392192 8.943378 4.056228 2.748107 5.107759 2.880688 5.188563 4.223051 10.037977 1.105115 8.253540 6.812457 8.019865 6.536625 6.978192 7.207611 8.057886 9.305927 4.569670 9.486364 8.226684 6.094800 2.453655 1.803607 1.815628 0.000000 13.819724 8.680492 8.789288 7.732695 10.347915 0.995951 2.390510 15.259692 15.097960 8.925148 14.560038 7.068669 5.807603 8.399173 4.510256 3.274684 10.466185 11.032944 11.318715 12.392370 12.653831 13.130160 1.970273 11.167853 7.170999 7.185774 5.982778 5.961585 9.242104 8.511108 4.678538 4.677765 8.774722 3.513803 3.566818 11.038016 13.004862 10.597454 12.070557 11.529223 0.000000 0.4488865 0.0664211 0.0631620 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 87289 LenC2= 13172 LenP2D= 39455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 252 254 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1997.00970437426 -1996.27857083999 0.731133534273 -1994.74759291250 1.530977927482 -1997.61926344247 -2.871670529962 -1997.77851332140 -0.159249878938 -1997.69710957889 0.081403742517 -1997.81029983223 -0.113190253340 -1997.85995183626 -0.049652004038 -1997.86127124869 -0.001319412422 -1997.86197957681 -0.000708328120 -1997.86199620429 -0.000016627489 -1997.86199985478 -0.000003650484 -1997.86194951019 0.000050344592 -1997.86194979591 -0.000000285725 -1997.86194964762 0.000000148295 -1997.86195000111 -0.000000353494 -1997.86195001140 -0.000000010288 -1997.86195001253 -0.000000001132 -1997.86195001308 -0.000000000548 -1997.86195001327 -0.000000000186 -1997.86195001323 0.000000000036 -1997.86195001 21 1.992998830677e+03 -9.556819966607e+03 3.140458371606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28605889e-01 -8.60132214e-01 -1.39353971e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 8 8 8 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 1 1 1 1 1 1 -0.023875174 0.040887481 0.023110912 -0.064773442 -0.029221744 -0.104997495 0.023445889 0.168441825 0.053553135 0.090428018 -0.140298361 0.093790585 0.006696925 -0.005581359 -0.004853268 0.008000805 0.010189770 0.028955246 0.015151461 -0.035279895 -0.058842644 -0.048511205 0.024073671 0.083036184 -0.037879486 -0.048726237 -0.076852414 0.014157822 0.009531321 -0.046186481 0.076607731 0.014644970 -0.008616977 0.000602452 0.003265065 -0.000189154 -0.000549764 -0.004563592 0.001905988 -0.003989066 0.014217165 -0.012208043 -0.001806594 -0.002544207 -0.001427087 -0.009922548 0.005248391 0.000049299 -0.055907109 -0.001287460 0.002848887 -0.001125191 -0.001796464 0.001170006 0.001964505 0.010869035 0.005064070 0.004997549 -0.004313328 -0.004660291 0.019026594 -0.020398193 -0.010962255 0.000778119 -0.000567565 0.000921678 -0.009193535 0.024100974 0.044641740 0.014149928 -0.000485887 -0.003060649 -0.000712084 0.001583150 0.000691746 -0.001404004 -0.001839898 -0.000760523 0.000398129 0.001537909 -0.000842078 0.002570130 0.002046025 -0.002426285 0.000031495 -0.001817809 0.005111347 -0.001787838 -0.007611043 -0.001979472 -0.000463688 0.000994294 0.001695479 0.000130419 0.000689058 0.000574762 -0.007170744 -0.000282860 0.010023800 0.002806877 -0.004889060 -0.002894579 0.003067475 0.000336228 -0.003520279 -0.000952189 -0.004876307 -0.002944624 -0.001143689 0.000759390 0.000012317 -0.004348737 -0.006896316 -0.002538602 -0.005233508 -0.002825095 -0.005151512 -0.003519847 -0.005256458 0.002821025 -0.000742882 -0.002056585 -0.004063492 0.168441825 0.032473949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1997.95708435958 -1997.95710489346 -0.000020533880 -1997.95710349412 0.000001399341 -1997.95710511532 -0.000001621203 -1997.95710510415 0.000000011172 -1997.95710518390 -0.000000079746 -1997.95710519138 -0.000000007484 -1997.95710519230 -0.000000000925 -1997.95710519240 -0.000000000100 -1997.95710519234 0.000000000062 -1997.95710519 10 1.990537665276e+03 -9.407921453928e+03 3.067966036755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74386 1.22398 0.97517 1.00935 1.10083 0.91805 1.79916 1.78968 1.79804 0.22708 0.22823 0.22779 0.88341 0.75862 0.86212 0.83883 0.68741 0.86811 0.74106 1.22734 0.97827 1.00459 1.14410 0.60808 1.79706 1.79677 1.79617 0.20970 0.20788 0.20994 0.69382 0.70935 0.68138 0.52884 0.27562 0.47468 1.13286 0.85889 0.97992 1.01583 1.22577 0.86302 1.17513 0.50413 0.30769 0.47109 1.13288 0.85888 0.98095 1.01627 1.16269 0.96586 1.12543 0.46014 0.36646 0.43622 1.13230 0.85938 0.94272 0.90527 1.17207 1.04117 1.22292 0.37693 0.22308 0.39564 1.13238 0.85936 0.95525 0.89037 1.07237 1.23789 1.13091 0.28729 0.48290 0.36655 1.13254 0.85916 0.97773 0.85283 1.20639 1.03921 1.12882 0.37281 0.36476 0.30138 1.13280 0.85876 0.99657 0.92988 1.22111 1.07126 0.98403 0.35967 0.33614 0.27208 1.13277 0.85882 0.99200 0.93117 1.29478 0.97788 1.01106 0.41423 0.29459 0.29391 1.15975 0.83054 0.86161 0.84211 1.13526 0.98566 0.80495 0.42518 0.19159 0.22794 1.15966 0.83049 0.89364 0.64605 0.99434 0.96290 0.95209 0.18438 0.22576 0.14197 1.17431 0.81423 0.72447 0.61519 0.86192 0.90913 0.88542 0.07147 0.20637 0.12842 1.17427 0.81423 0.72057 0.63592 0.87101 0.92201 0.87275 0.06485 0.18486 0.08849 1.17434 0.81421 0.73183 0.65510 0.82483 0.86573 0.93496 0.08506 0.12780 0.21770 1.17428 0.81425 0.72269 0.62390 0.87254 0.92348 0.86507 0.08497 0.18995 0.09288 1.17423 0.81420 0.72668 0.63880 0.85602 0.92327 0.91180 0.10202 0.21152 0.13102 1.17441 0.81379 0.74526 0.62705 0.80394 0.91000 0.86517 -0.05323 0.14116 0.21059 1.17440 0.81391 0.77443 0.27515 0.89700 0.83802 0.81503 -0.11039 -0.07060 0.10585 1.17436 0.81398 0.75421 0.55338 0.89917 0.92027 0.80275 -0.09489 0.18338 0.18885 1.17428 0.81401 0.74790 0.57439 0.90626 0.91314 0.82832 0.10431 0.18507 0.21567 1.17441 0.81394 0.73538 0.74122 0.89690 0.83107 0.82718 0.14689 0.00592 0.17068 1.17437 0.81388 0.76305 0.37149 0.78456 0.91032 0.87519 -0.06514 -0.25595 0.05211 1.17473 0.81393 0.81141 0.24734 0.88472 0.73402 0.78891 0.13314 0.18029 0.05728 1.17436 0.81429 0.75053 0.69922 0.95177 0.74493 0.93599 0.20014 0.08686 0.16992 0.51101 0.28081 0.51235 0.28526 0.51208 0.28014 0.51026 0.26757 0.50904 0.23869 0.50504 0.22774 0.51176 0.27313 0.51250 0.27721 0.48924 0.19165 0.50579 0.23951 0.50435 0.23325 0.49781 0.17880 0.50259 0.19166 0.51122 0.23203 0.51046 0.25213 0.50996 0.24784 0.47357 0.15141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O 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 H H H H H H 0.060277 0.915381 -0.534311 -0.505782 -0.271471 -0.415266 -0.235636 -0.162300 -0.201204 -0.464590 0.008722 -0.390932 -0.348945 -0.431569 -0.364025 -0.489565 -0.238126 0.487197 -0.195446 -0.463333 -0.343588 0.576121 0.174240 -0.528000 0.208178 0.202397 0.207782 0.222169 0.252268 0.267219 0.215113 0.210298 0.319109 0.254704 0.262400 0.323397 0.305742 0.256749 0.237410 0.242196 0.375020 0.00000 5.78825653e-01 -8.85970663e-01 -1.55276346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4712 -2.2519 -3.9467 4.7762 -196.9137 -145.2579 -156.5092 9.0463 11.8968 1.0219 -30.6867 20.9690 9.7177 9.0463 11.8968 1.0219 389.6432 -73.7777 -102.0538 7.4607 13.2854 37.7521 29.0050 -16.1229 -45.3709 -33.3373 -19304.8759 -1616.6218 -1418.9336 142.0559 1826.5636 396.7498 -172.7102 467.3713 -212.9161 -3027.8434 -3220.8346 -481.2037 -321.4299 203.4660 132.2754 0 -1997.9571052 5.568E-9 1.303E-5 -22.814836,15.5899468,7.2248893,6.7256969,8.8449448,0.7597548 C01 [X(C13H17Cl1N2O7S1)] 0.5788257 -0.8859707 -1.5527635 @ -0.000000067 -0.000013360 -0.000001063 0.000055376 0.000035123 0.000061741 -0.000010212 -0.000058171 -0.000020501 -0.000004911 0.000014321 0.000000043 0.000002412 0.000009535 -0.000012975 -0.000002618 -0.000000683 -0.000004259 -0.000008128 0.000006428 0.000005681 0.000009728 -0.000007232 -0.000006256 0.000005320 0.000004014 0.000000403 -0.000021560 0.000037096 -0.000025023 0.000001707 0.000000049 0.000005233 0.000001574 0.000011482 0.000011022 -0.000002077 -0.000001496 0.000004391 0.000012877 -0.000011745 0.000002557 0.000000195 -0.000003809 0.000005106 -0.000000823 0.000009017 -0.000015902 -0.000042059 -0.000011458 -0.000005679 0.000002559 -0.000005320 0.000004559 0.000008207 -0.000007893 -0.000000355 0.000005259 0.000006095 -0.000000905 0.000002820 0.000017738 0.000007903 -0.000023572 -0.000008393 0.000001432 0.000017159 -0.000012735 -0.000008034 -0.000002661 -0.000006781 -0.000001754 -0.000001756 0.000006509 0.000001462 0.000000183 0.000001413 -0.000000673 0.000000612 0.000000952 0.000002472 0.000003917 -0.000002006 -0.000003528 0.000001109 0.000004929 0.000000927 -0.000002054 0.000000406 0.000000996 0.000000816 0.000005541 0.000001302 0.000000844 -0.000000634 -0.000003222 -0.000002718 -0.000010384 -0.000002864 -0.000002875 -0.000005289 0.000004755 0.000000456 -0.000002123 0.000005449 -0.000002510 -0.000002565 0.000003561 0.000000013 -0.000002771 -0.000005303 0.000000722 0.000002509 -0.000004055 0.000000402 0.000003525 -0.000005981 -0.000001204 0.000001584 -0.000003757 -0.000002460 -0.000003414 0.000001091 363.6662999999998 AuxInfo=1/0/N:24,13,15,12,16,14,19,20,21,22,18,17,23,1,10,11,6,7,8,9,3,4,5,2/E:(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:41ClSO1O1OOO1O1O1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;s8s9;;s12;s10s12;s13;s15;s2;s5s17;s17;s18;s1s19;s11s20s21;s6s7s16;s5;s12;s12;s13;s13;s14;s14;s15;s15;s10;s16;s16;s19;s20;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208868 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H17ClN2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.6662999999998 0 1 AuxInfo=1/0/N:24,13,15,12,16,14,19,20,21,22,18,17,23,1,10,11,6,7,8,9,3,4,5,2/E:(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:41ClSO1O1OOO1O1O1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;s8s9;;s12;s10s12;s13;s15;s2;s5s17;s17;s18;s1s19;s11s20s21;s6s7s16;s5;s12;s12;s13;s13;s14;s14;s15;s15;s10;s16;s16;s19;s20;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17902.inp" -scrdir="/scratch/" chk=000208868-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 000208868 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 35 32 16 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000074 0.107573 0.026687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.556527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2351.4607505234 290 668 290 99 99 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6662999999998 AuxInfo=1/0/N:24,13,15,12,16,14,19,20,21,22,18,17,23,1,10,11,6,7,8,9,3,4,5,2/E:(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:41ClSO1O1OOO1O1O1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;s8s9;;s12;s10s12;s13;s15;s2;s5s17;s17;s18;s1s19;s11s20s21;s6s7s16;s5;s12;s12;s13;s13;s14;s14;s15;s15;s10;s16;s16;s19;s20;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520268 0.000000 5.300028 1.629305 0.000000 6.537142 1.628772 2.819380 0.000000 6.035687 3.031513 4.569138 3.182184 0.000000 12.838095 7.744405 7.813719 6.823852 9.529082 0.000000 13.138212 7.712557 7.992711 6.986760 9.145817 2.320711 0.000000 2.927848 6.901826 7.303901 7.576263 6.051381 14.322126 14.498316 0.000000 4.511329 6.800656 7.616042 7.406928 5.035185 14.214402 14.075125 2.279049 0.000000 6.481969 1.863952 2.799307 2.940565 3.062379 8.066026 7.489237 7.691213 7.154807 0.000000 3.278204 6.155620 6.778070 6.827771 4.936982 13.643511 13.662675 1.283734 1.294157 6.761431 0.000000 8.761765 3.654702 3.985126 4.077976 5.267913 6.304326 5.346886 10.223110 9.727303 2.583064 9.329904 0.000000 8.898804 3.559119 3.754554 3.512395 5.594693 4.962635 4.436893 10.449260 10.162044 3.280174 9.647375 1.545416 0.000000 7.410861 2.834054 3.085053 3.834837 4.532743 7.566640 6.831528 8.938885 8.509944 1.490287 8.073243 1.545094 2.605072 0.000000 10.402832 4.999904 5.237212 4.633282 6.748099 3.783221 2.909749 11.879971 11.516741 4.682425 11.053043 2.562079 1.544143 3.965669 0.000000 10.818514 5.548315 5.668234 4.864162 7.451333 2.408482 2.481718 12.335737 12.150587 5.699500 11.600132 3.932753 2.554563 5.159145 1.540341 0.000000 4.053259 1.889957 2.810132 2.869048 2.390602 9.536209 9.512625 5.054867 4.943136 2.856475 4.267187 5.257863 5.403548 4.148920 6.833301 7.395185 0.000000 4.657077 2.879046 4.128283 3.421337 1.386177 10.152925 9.969204 4.804481 4.118147 3.346528 3.768776 5.819205 6.097802 4.810156 7.415224 8.045603 1.416529 0.000000 2.743412 2.809095 2.986226 3.896635 3.693529 10.355906 10.499739 4.325072 4.789082 3.883487 3.831852 6.185316 6.288416 4.947111 7.773394 8.255031 1.394355 2.467848 0.000000 4.162300 4.175943 5.220168 4.722746 2.482419 11.510060 11.367599 3.595150 2.718728 4.635310 2.454654 7.167268 7.492940 6.065788 8.823275 9.435400 2.417031 1.408755 2.826193 0.000000 1.801046 4.142755 4.387766 5.088669 4.241558 11.696161 11.843103 2.933459 3.665474 5.050832 2.563720 7.478864 7.659206 6.187968 9.135506 9.622750 2.426037 2.859215 1.413194 2.467903 0.000000 2.856315 4.666299 5.318466 5.406977 3.752484 12.206813 12.220610 2.392709 2.375536 5.343931 1.492021 7.891579 8.168097 6.655299 9.584941 10.134400 2.778128 2.448485 2.432489 1.415512 1.416654 0.000000 12.316554 7.009042 7.183402 6.220692 8.688279 1.405564 1.250892 13.761616 13.501254 7.058233 13.000079 5.110275 3.914664 6.476530 2.548815 1.515337 8.831498 9.392589 9.737440 10.782732 11.091842 11.548535 0.000000 6.949902 4.488383 6.041387 4.412129 1.473445 10.416419 9.915580 6.356461 4.904590 4.345301 5.157075 6.362862 6.750162 5.757119 7.743841 8.453779 3.737326 2.451727 4.917988 2.898776 5.165218 4.313197 9.563456 0.000000 9.476511 4.615936 4.684703 5.134611 6.296012 6.471036 5.335919 11.077210 10.606535 3.481155 10.204563 1.109503 2.175430 2.154299 2.780466 4.213907 6.189574 6.802424 7.010378 8.115059 8.301209 8.778251 5.233909 7.369902 0.000000 9.248003 4.074212 4.755341 4.286981 5.030249 6.501375 5.280052 10.424745 9.697913 2.799156 9.437432 1.110807 2.188392 2.181433 2.794591 4.227769 5.520323 5.817280 6.610492 7.155278 7.824626 8.046201 5.226801 5.921600 1.773494 0.000000 8.608380 3.617299 3.319390 3.780320 6.115967 5.082820 4.905226 10.426795 10.368190 3.633172 9.732909 2.177054 1.109278 2.826968 2.185335 2.793057 5.480156 6.392797 6.145701 7.744823 7.552637 8.241618 4.220212 7.392249 2.525041 3.099099 0.000000 8.365635 2.897683 3.417968 2.493994 4.816490 5.079655 4.816257 9.742223 9.453155 3.008862 8.939085 2.193729 1.108841 2.871849 2.175859 2.769668 4.721102 5.345395 5.694095 6.746387 7.036098 7.469967 4.174321 5.963435 3.101023 2.559945 1.774277 0.000000 7.700756 3.699732 3.932616 4.809985 4.924329 8.454519 7.510992 9.157138 8.589637 2.068581 8.250839 2.190124 3.543952 1.107942 4.744157 6.062402 4.678319 5.198858 5.412862 6.332601 6.522523 6.914525 7.291044 6.021905 2.415340 2.564931 3.783950 3.910316 0.000000 6.985159 2.808307 2.446131 3.988844 5.086106 7.631052 7.151203 8.833090 8.682282 2.100105 8.097373 2.199471 2.817652 1.107081 4.258611 5.266173 4.156798 5.095078 4.676955 6.293397 5.973300 6.664044 6.659750 6.428864 2.570481 3.108108 2.588317 3.140581 1.779416 0.000000 10.817455 5.315320 5.845054 4.816104 6.567573 4.089415 2.773960 12.056306 11.495774 4.810311 11.146993 2.799055 2.186651 4.260564 1.107122 2.172612 7.039385 7.416633 8.117614 8.816691 9.422875 9.715445 2.761247 7.389258 3.113190 2.573084 3.103048 2.541803 4.936833 4.796195 0.000000 11.014399 5.744674 5.793522 5.590286 7.579007 4.065108 2.900209 12.623718 12.268636 5.235488 11.801615 2.800644 2.188234 4.245980 1.107504 2.175850 7.576438 8.211012 8.447874 9.610090 9.822507 10.328699 2.801113 8.590367 2.559850 3.123504 2.546551 3.097389 4.856532 4.468409 1.769082 0.000000 7.079529 2.357085 3.626923 2.909966 2.586143 7.966665 7.256203 7.945504 7.165399 1.037621 6.919455 2.742306 3.425301 2.144973 4.625722 5.663922 3.204398 3.293121 4.439136 4.611051 5.501224 5.554997 6.917496 3.681706 3.729353 2.546878 4.046764 3.014603 2.608925 2.990053 4.518203 5.273848 0.000000 10.634095 5.637871 5.443679 5.104184 7.896817 2.583544 3.205858 12.368356 12.375087 5.962484 11.723296 4.266073 2.829652 5.327027 2.200954 1.107084 7.503583 8.321451 8.200143 9.687087 9.591261 10.245890 2.136361 9.017849 4.444955 4.802433 2.613385 3.140298 6.256962 5.201624 3.104706 2.546966 6.108625 0.000000 10.366795 5.140095 5.435295 4.184618 6.886516 2.667496 3.143837 11.730018 11.556450 5.544328 11.007655 4.233038 2.788607 5.295003 2.193824 1.108358 6.902549 7.486134 7.797738 8.847712 9.120654 9.570155 2.132850 7.843864 4.760977 4.441521 3.111088 2.542549 6.280568 5.436380 2.559427 3.102963 5.427277 1.761897 0.000000 2.869795 2.876042 2.433488 4.060394 4.542903 10.056011 10.315945 5.053095 5.780938 4.069681 4.745916 6.078824 6.075938 4.855601 7.574455 7.986479 2.153074 3.446502 1.095538 3.921125 2.191417 3.438411 9.493876 5.864868 6.810341 6.672739 5.745321 5.587458 5.381316 4.350531 8.060111 8.177279 4.799145 7.791284 7.604494 0.000000 5.003972 5.074167 6.235553 5.463725 2.802858 12.158129 11.922316 3.815633 2.315156 5.346949 2.580557 7.830990 8.218980 6.799821 9.475170 10.119046 3.430569 2.197172 3.917125 1.092442 3.434035 2.149242 11.404212 2.627970 8.787202 7.684064 8.573041 7.453316 6.992198 7.147025 9.357664 10.279849 5.154979 10.457667 9.503601 5.012264 0.000000 7.933494 4.786919 6.398144 4.497537 2.052258 9.907595 9.262412 7.449835 5.981529 4.445994 6.255057 6.087098 6.469910 5.731202 7.286399 8.020651 4.439812 3.318682 5.729511 3.965630 6.135794 5.373813 9.011655 1.098503 7.081494 5.487343 7.242821 5.707063 6.004169 6.529310 6.797146 8.135080 3.590718 8.695270 7.427309 6.592727 3.722168 0.000000 6.962936 5.087577 6.549130 5.286096 2.132764 11.319548 10.694981 6.179498 4.454885 4.693692 4.915043 6.810451 7.397707 6.064744 8.441749 9.274289 4.133413 2.795049 5.177862 2.893741 5.241784 4.254977 10.399309 1.105589 7.741722 6.355258 8.021914 6.712957 6.138759 6.751777 8.084093 9.208986 4.102900 9.824922 8.740907 6.168836 2.397069 1.806648 0.000000 6.927604 4.970161 6.492605 4.690832 2.130465 10.777674 10.461758 6.027493 4.638813 5.173664 4.901862 7.207417 7.422119 6.621618 8.392191 8.943378 4.056228 2.748107 5.107759 2.880688 5.188563 4.223051 10.037977 1.105115 8.253540 6.812457 8.019864 6.536624 6.978193 7.207611 8.057886 9.305927 4.569670 9.486364 8.226684 6.094801 2.453656 1.803607 1.815628 0.000000 13.819724 8.680492 8.789288 7.732695 10.347915 0.995951 2.390510 15.259692 15.097959 8.925148 14.560038 7.068668 5.807604 8.399172 4.510256 3.274684 10.466186 11.032945 11.318715 12.392370 12.653831 13.130160 1.970273 11.167853 7.170999 7.185774 5.982778 5.961586 9.242104 8.511108 4.678538 4.677765 8.774722 3.513803 3.566818 11.038016 13.004862 10.597454 12.070557 11.529223 0.000000 C13H17ClN2O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6662999999998 AuxInfo=1/0/N:24,13,15,12,16,14,19,20,21,22,18,17,23,1,10,11,6,7,8,9,3,4,5,2/E:(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:41ClSO1O1OOO1O1O1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;;s2;s8s9;;s12;s10s12;s13;s15;s2;s5s17;s17;s18;s1s19;s11s20s21;s6s7s16;s5;s12;s12;s13;s13;s14;s14;s15;s15;s10;s16;s16;s19;s20;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4488866 0.0664211 0.0631620 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= 17391 NPrTT= 87289 LenC2= 13172 LenP2D= 39455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 253 255 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1997.03405818244 -1996.84032657465 0.193731607787 -1982.06554839563 14.774778179022 -1996.90238797558 -14.836839579954 -1997.72225239014 -0.819864414561 -1996.29734647078 1.424905919364 -1997.74237918847 -1.445032717691 -1997.83148788681 -0.089108698336 -1997.93099343236 -0.099505545554 -1997.94599429769 -0.015000865330 -1997.95588301776 -0.009888720069 -1997.95690313972 -0.001020121965 -1997.95702171387 -0.000118574146 -1997.95703742551 -0.000015711641 -1997.95704041757 -0.000002992057 -1997.95708790587 -0.000047488298 -1997.95704738186 0.000040524003 -1997.95709003733 -0.000042655464 -1997.95709175779 -0.000001720458 -1997.95709202401 -0.000000266228 -1997.95709212551 -0.000000101494 -1997.95709217010 -0.000000044593 -1997.95709218297 -0.000000012873 -1997.95709218368 -0.000000000707 -1997.95709218378 -0.000000000102 -1997.95709218376 0.000000000025 -1997.95709218 26 1.990537720960e+03 -9.407921615714e+03 3.067966052046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563437. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 6.34D+02 1.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 7.32D+02 7.60D+00. 123 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 2.35D+00 1.95D-01. 123 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.02D-03 5.79D-03. 98 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 7.18D-07 7.67D-05. 21 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 8.71D-11 9.10D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.22D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.190 14.480 221.249 15.346 5.789 155.489 498.558 48.859 552.798 23.483 29.551 327.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4267.100S 2017-11-12T23:56:10.000+01:00 -100.73681 -88.32089 -18.84677 -18.82276 -18.81955 -18.80971 -18.78290 -18.78086 -18.76806 -14.23372 -14.05088 -10.03865 -10.03112 -10.01855 -10.01505 -9.99302 -9.98963 -9.97097 -9.96888 -9.95069 -9.91719 -9.91129 -9.90137 -9.89738 -9.21558 -7.91144 -7.04214 -7.02765 -7.02634 -5.93100 -5.92987 -5.92879 -1.13218 -1.02583 -1.01594 -0.99260 -0.97648 -0.93592 -0.89569 -0.86554 -0.84923 -0.80951 -0.78171 -0.74144 -0.73046 -0.71212 -0.69624 -0.68051 -0.65095 -0.62319 -0.60571 -0.58534 -0.56508 -0.54471 -0.52936 -0.52260 -0.51290 -0.49996 -0.48657 -0.48363 -0.46751 -0.45687 -0.45510 -0.44931 -0.44764 -0.44337 -0.43550 -0.42772 -0.41746 -0.41286 -0.41091 -0.40679 -0.40065 -0.39645 -0.38563 -0.37697 -0.35793 -0.35522 -0.34247 -0.34028 -0.33435 -0.31601 -0.30883 -0.30698 -0.30337 -0.30157 -0.29574 -0.29117 -0.28541 -0.27943 -0.27604 -0.27308 -0.26650 -0.25840 -0.25239 -0.25121 -0.24452 -0.23411 -0.23208 -0.15918 -0.10756 -0.09274 -0.08409 -0.05504 -0.05118 -0.04478 -0.02785 -0.00473 0.01171 0.03826 0.04451 0.05285 0.05752 0.06735 0.07877 0.08741 0.09904 0.10410 0.11177 0.11683 0.12780 0.12883 0.13452 0.13562 0.13870 0.14068 0.14925 0.15435 0.15794 0.16556 0.17245 0.18059 0.18738 0.19315 0.19757 0.20008 0.20664 0.21401 0.21786 0.22579 0.23273 0.23605 0.24000 0.24379 0.24543 0.26141 0.26605 0.27214 0.27521 0.29338 0.29532 0.29884 0.30778 0.31684 0.31808 0.31869 0.32842 0.33484 0.33686 0.34812 0.34898 0.35465 0.36092 0.36588 0.37847 0.38381 0.38836 0.39239 0.40299 0.40866 0.42284 0.43378 0.43739 0.44145 0.46479 0.46688 0.47108 0.48868 0.49356 0.49707 0.49987 0.51208 0.51651 0.53401 0.54718 0.56103 0.57082 0.57668 0.59095 0.60088 0.60358 0.60900 0.62443 0.63573 0.64647 0.65265 0.66640 0.67001 0.68288 0.70047 0.70146 0.71437 0.72346 0.74165 0.75272 0.75794 0.76404 0.77520 0.78882 0.79862 0.80395 0.81208 0.81643 0.82726 0.84360 0.85499 0.86391 0.86875 0.87662 0.89335 0.90766 0.91490 0.94176 0.95922 0.97381 0.99062 1.00424 1.01195 1.01445 1.01699 1.02845 1.03518 1.05217 1.05551 1.06984 1.08619 1.09875 1.11195 1.13710 1.13777 1.15924 1.16992 1.20563 1.22490 1.24316 1.28606 1.32300 1.34207 1.36142 1.37211 1.45404 1.46908 1.52583 1.56371 1.59211 1.67927 1.69726 1.76350 5.06793 5.09904 5.16283 5.84937 5.88029 5.90143 7.37738 8.81754 22.19855 22.38120 22.47423 22.49239 22.49860 22.54873 22.56372 22.61993 22.62591 22.65031 22.66066 22.67757 22.73452 31.31387 31.41848 41.41568 41.42793 41.43827 41.45246 41.50790 41.52187 41.53229 191.62157 217.72256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O 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 H H H H H H 0.060306 0.915416 -0.534325 -0.505777 -0.271386 -0.415249 -0.235628 -0.162310 -0.201188 -0.464602 0.008720 -0.390918 -0.348817 -0.431733 -0.364069 -0.489468 -0.238035 0.486889 -0.195472 -0.463310 -0.343566 0.576156 0.174214 -0.527937 0.208161 0.202385 0.207740 0.222148 0.252301 0.267246 0.215092 0.210295 0.319144 0.254680 0.262375 0.323451 0.305750 0.256716 0.237405 0.242184 0.375013 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 22 23 24 Cl S O O O O O O O N N C C C C C C C C C C C C C 0.060306 0.915416 -0.534325 -0.505777 -0.271386 -0.040236 -0.235628 -0.162310 -0.201188 -0.145457 0.008720 0.019628 0.081071 0.087815 0.061317 0.027588 -0.238035 0.486889 0.127979 -0.157559 -0.343566 0.576156 0.174214 0.208369 0.00000 7.11149191e-01 1.52146780e+00 8.42499059e-01 3.16189693e+02 1.44796650e+01 2.21248695e+02 1.53464112e+01 5.78861666e+00 1.55489006e+02 -7.9183 -1.3509 -0.0014 0.0013 0.0016 4.8690 9.1334 13.4846 17.1453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4540 12.9248 16.7413 32.5326 34.6684 40.9206 56.0641 64.8145 70.8330 91.5336 98.6742 108.1452 124.5389 129.2636 150.7322 160.4398 176.6334 187.9845 205.9989 213.8207 227.6619 240.4752 249.9316 268.9620 287.8110 301.3399 333.4700 337.9170 347.8952 377.0892 391.8369 424.7692 440.1369 464.7267 480.2418 496.5115 504.7798 517.9073 564.2066 589.0204 595.5439 639.5152 659.6727 676.3595 718.2125 729.2391 737.9361 740.9392 766.2157 783.1643 810.5930 832.2458 874.2209 879.9557 890.2114 894.6994 921.6905 926.4977 971.9198 995.1238 1008.8107 1031.6534 1042.7846 1067.0602 1087.6130 1093.2050 1105.3516 1107.5770 1114.0028 1143.5619 1157.4377 1197.1141 1208.9761 1225.2916 1232.6235 1237.2915 1250.0301 1273.3168 1290.9621 1304.1977 1310.5980 1330.9506 1331.6261 1368.4756 1369.7293 1375.3034 1382.4198 1415.2049 1428.7993 1437.8579 1444.0100 1457.3304 1458.9508 1469.0746 1469.7991 1472.4280 1486.4381 1556.9747 1607.9999 1666.6725 2957.2493 2967.3297 2982.7278 2985.2716 2986.6396 2994.6505 3004.3475 3023.4010 3037.3867 3047.0185 3060.9106 3081.1660 3146.5440 3153.3696 3183.0778 3380.0648 3511.1102 10.7481 9.4816 9.5879 6.7747 10.5993 8.0030 2.6283 4.3028 3.0171 5.0919 4.2634 4.1173 3.2620 3.2525 4.4366 4.3502 4.9473 8.0497 8.9495 1.8556 7.2860 3.0780 3.1339 5.8574 5.1184 6.1382 4.2116 5.6280 4.4344 6.6731 9.5805 6.9767 3.5888 4.3947 4.7389 2.4397 2.1287 5.8001 5.8260 4.3937 9.0801 1.3226 7.2799 7.2372 9.8908 1.1126 3.1066 8.9527 1.4491 1.9096 5.5615 3.1963 2.9811 1.7704 7.3894 1.7748 1.5051 4.8664 1.8588 7.5984 3.9938 5.7000 2.5154 3.0334 2.5614 2.4360 2.0117 1.9450 1.2706 1.2681 1.3550 13.5936 1.2443 2.1009 1.3492 1.8588 1.3206 1.3511 1.1575 1.2323 1.1320 7.0204 1.3819 1.3320 1.4921 1.6871 10.8008 9.3564 1.5100 1.0840 1.0698 1.1203 1.7201 1.0785 1.0846 1.1036 1.0965 9.1045 8.2018 8.1721 1.0606 1.0598 1.0321 1.0633 1.0621 1.0599 1.0962 1.1001 1.1009 1.1011 1.1027 1.1053 1.1013 1.0921 1.0908 1.0747 1.0639 0.0005 0.0009 0.0016 0.0042 0.0075 0.0079 0.0049 0.0107 0.0089 0.0251 0.0245 0.0284 0.0298 0.0320 0.0594 0.0660 0.0909 0.1676 0.2238 0.0500 0.2225 0.1049 0.1153 0.2497 0.2498 0.3284 0.2759 0.3786 0.3162 0.5591 0.8667 0.7417 0.4096 0.5592 0.6439 0.3544 0.3196 0.9166 1.0927 0.8981 1.8974 0.3187 1.8665 1.9506 3.0060 0.3486 0.9967 2.8958 0.5013 0.6901 2.1530 1.3044 1.3424 0.8077 3.4502 0.8371 0.7533 2.4612 1.0345 4.4333 2.3947 3.5743 1.6115 2.0349 1.7852 1.7153 1.4482 1.4058 0.9290 0.9771 1.0695 11.4777 1.0715 1.8583 1.2078 1.6766 1.2158 1.2907 1.1366 1.2350 1.1456 7.3271 1.4438 1.4697 1.6494 1.8801 12.1615 11.0407 1.8163 1.3204 1.3144 1.4019 2.1571 1.3714 1.3805 1.4097 1.4274 13.0037 12.4948 13.3748 5.4649 5.4980 5.4098 5.5832 5.5819 5.6005 5.8295 5.9246 5.9841 6.0232 6.0873 6.1827 6.4243 6.3985 6.5116 7.2341 7.7276 0.5106 1.3086 0.5985 0.7461 0.0624 1.1735 0.3173 4.1445 0.7845 0.5364 0.5574 1.9528 1.5017 2.5730 4.2348 4.2441 5.3893 4.3961 2.1870 2.3012 1.8345 1.1287 3.6510 8.3362 11.1180 2.2725 4.0860 3.6210 0.6861 26.1963 34.6861 23.1240 16.3729 36.3341 38.6788 48.9096 27.8976 52.6654 4.9537 9.9151 8.2497 126.9506 21.2660 8.0459 6.8660 24.6880 1.8639 54.0078 85.2420 98.5789 53.0553 1.7087 0.7069 5.2246 6.7088 26.3070 30.5052 43.4663 38.2926 30.7274 132.8243 53.1611 81.1302 26.1365 43.2363 14.8728 32.6913 30.5751 1.0360 16.6374 4.6240 301.8353 23.0143 38.5292 5.3823 20.2192 4.9242 12.9960 2.2483 17.1731 2.3314 55.0480 17.7624 4.9180 25.5230 36.9225 106.1356 29.3288 85.1693 31.7944 22.1619 6.4493 194.3639 0.4297 10.9611 4.9794 24.8701 18.0696 19.7790 212.1271 16.0612 17.9700 39.8862 15.5967 17.2508 28.7117 14.6000 8.4717 9.0188 5.5363 58.7507 24.5681 10.2643 19.2219 7.4882 13.9575 18.9698 17 16 8 8 8 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 1 1 1 1 1 1 -0.10 0.07 0.02 -0.01 -0.15 0.05 -0.07 -0.14 0.09 0.02 -0.21 0.04 0.11 -0.09 0.00 0.04 0.05 0.06 -0.19 0.45 -0.22 0.01 0.13 -0.06 0.08 0.12 -0.07 0.00 -0.12 0.03 0.04 0.10 -0.05 0.00 -0.07 0.03 0.02 -0.06 0.04 0.01 -0.10 0.03 -0.01 0.03 0.01 0.01 0.02 0.02 0.00 -0.07 0.02 0.06 -0.05 0.00 -0.04 -0.04 0.03 0.07 0.01 -0.03 -0.04 0.02 0.01 0.02 0.04 -0.02 -0.06 0.20 -0.06 0.17 -0.07 -0.04 0.01 -0.04 0.04 -0.03 -0.06 0.02 0.09 -0.07 0.07 -0.02 -0.12 0.04 0.01 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