Gaussian 09 GINC-KIMIK2070 CBGUSER 000275365 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.23030319999975 0 1 AuxInfo=1/0/N:15,16,17,18,23,24,19,20,11,12,13,22,14,21,2,8,9,10,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:36SFO1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s6s7;s8;s11;s9;s1;s12;s12;s13;s13;s14s17;s14s18;s3s8s9;s10;s15s22;s16s22;s11;s11;s8;s15;s16;s17;s18;s9;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14472.inp" -scrdir="/scratch/" chk=000275365.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275365 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 32 19 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 22 22 23 24 2 4 5 14 21 10 10 11 21 27 13 21 32 22 12 25 26 15 16 17 18 19 20 23 28 24 29 19 30 20 31 33 34 23 24 35 36 1.5844 1.4333 1.432 1.7092 1.2173 1.2203 1.2193 1.4851 1.4169 1.0184 1.4214 1.428 1.0241 1.4811 1.512 1.1155 1.1224 1.4028 1.4038 1.4167 1.4082 1.4023 1.4027 1.3952 1.0901 1.3938 1.0972 1.39 1.0875 1.3907 1.0975 1.0983 1.0985 1.4028 1.4039 1.096 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 11 11 21 13 13 21 6 6 7 8 8 8 12 12 25 11 11 15 9 9 17 1 1 19 12 12 23 12 12 24 13 13 19 13 13 20 14 14 17 14 14 18 3 3 8 10 10 23 15 15 22 16 16 22 1 1 1 1 1 1 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 22 22 22 23 23 23 24 24 24 4 5 14 5 14 14 21 27 27 21 32 32 7 22 22 12 25 26 25 26 26 15 16 16 17 18 18 19 20 20 23 28 28 24 29 29 19 30 30 20 31 31 17 33 33 18 34 34 8 9 9 23 24 24 22 35 35 22 36 36 103.1442 103.2823 102.147 123.0157 110.9752 111.3771 117.1728 114.6335 120.1364 124.9042 115.9938 118.7936 124.9715 117.4385 117.5898 112.2111 107.4162 109.0855 111.852 110.0078 106.0314 120.2632 119.4723 120.2644 116.7885 122.9187 120.2866 120.0339 120.3058 119.6589 120.0607 120.4615 119.4768 120.178 119.7147 120.1073 119.3075 121.0328 119.6596 119.3771 120.575 120.0473 120.6427 119.8895 119.4667 120.7266 119.946 119.3264 122.581 123.6409 113.6984 119.2983 119.4298 121.2719 119.1615 121.0222 119.8163 119.0633 121.0365 119.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 21 21 21 27 27 27 11 11 27 27 21 21 32 32 13 13 32 32 6 6 7 7 8 8 25 25 26 26 11 11 16 16 11 11 15 15 9 9 18 18 9 9 17 17 1 1 20 20 1 1 19 19 12 12 28 28 12 12 29 29 13 13 30 30 13 13 31 31 10 10 24 24 10 10 23 23 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 14 14 14 14 14 14 11 11 11 11 11 11 21 21 21 21 13 13 13 13 21 21 21 21 22 22 22 22 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 20 19 20 19 20 12 25 26 12 25 26 3 9 3 9 17 18 17 18 3 8 3 8 23 24 23 24 15 16 15 16 15 16 23 28 23 28 24 29 24 29 19 30 19 30 20 31 20 31 17 33 17 33 18 34 18 34 22 35 22 35 22 36 22 36 14 33 14 33 14 34 14 34 15 35 15 35 16 36 16 36 -90.6032 89.8344 18.7648 -160.7976 159.7253 -19.837 85.0277 -151.6433 -37.1363 -63.8682 59.4608 173.9678 9.3558 -173.7813 156.4695 -26.6676 177.4495 -3.4531 3.9298 -176.9728 0.7756 -176.0492 174.1283 -2.6965 -0.3328 179.7512 179.782 -0.134 103.9382 -76.1703 -16.8638 163.0276 -134.4239 45.4676 179.8233 0.2082 -0.0673 -179.6824 -179.8994 0.0203 -0.0079 179.9118 179.1469 -0.73 0.0242 -179.8526 -179.1 1.1736 -0.033 -179.7595 -179.8719 -0.2521 -0.3067 179.3131 179.862 0.2213 0.298 -179.3427 0.1765 -179.8096 179.7953 -0.1907 -0.0283 179.8734 -179.9477 -0.046 0.1465 -179.4749 -179.975 0.4036 -0.1289 179.514 179.599 -0.7581 179.8698 -0.144 -0.2158 179.7704 -179.9442 0.153 0.1416 -179.7613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 189 216 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 11172 LenP2D= 34972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00212 0.00256 0.00610 0.00664 0.00807 0.01301 0.01389 0.01508 0.01607 0.01652 0.01845 0.01894 0.01959 0.02018 0.02045 0.02070 0.02082 0.02090 0.02104 0.02120 0.02124 0.02127 0.02152 0.02220 0.02236 0.02321 0.05268 0.05363 0.06356 0.09880 0.10151 0.10549 0.13430 0.13580 0.13841 0.15841 0.15903 0.15945 0.15989 0.16001 0.16008 0.16019 0.16082 0.16117 0.16371 0.20714 0.21893 0.21981 0.22138 0.22440 0.22602 0.23029 0.23411 0.23729 0.23955 0.24505 0.24941 0.24996 0.25058 0.25146 0.25233 0.25329 0.25469 0.27539 0.29321 0.31468 0.32128 0.33300 0.33707 0.33857 0.33874 0.33929 0.34057 0.34122 0.34300 0.34800 0.34961 0.35303 0.37263 0.40579 0.41212 0.41655 0.41818 0.42577 0.43219 0.43748 0.44202 0.44400 0.44603 0.44810 0.45265 0.45830 0.46159 0.46879 0.49956 0.62328 0.68365 0.87387 0.95479 0.96717 1.03948 RFO step: Lambda=-5.47109759D-09. 1 2 0.00060205 0.00000029 0.00000028 0.00000001 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 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 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 3.52011 3.03925 3.03698 3.50522 2.39186 2.43996 2.43975 2.77802 2.63430 1.93000 2.66814 2.67086 1.93243 2.80612 2.88119 2.09172 2.09190 2.67902 2.68356 2.69547 2.69351 2.65764 2.65561 2.66319 2.07144 2.65871 2.06972 2.65259 2.07239 2.65862 2.06134 2.06740 2.06830 2.66565 2.67003 2.06560 2.06575 1.84059 1.84453 1.71407 2.13950 1.93185 1.93755 2.11051 2.05594 2.11635 2.22524 2.00981 2.04812 2.16685 2.05841 2.05792 1.97423 1.92400 1.84146 1.91997 1.92889 1.87126 2.09908 2.10364 2.08024 2.04202 2.14881 2.09236 2.05925 2.07048 2.15345 2.11045 2.08901 2.08373 2.10822 2.08477 2.09017 2.10782 2.09620 2.07916 2.08811 2.08458 2.11049 2.05333 2.11215 2.11762 2.07123 2.10732 2.10457 2.14188 2.16439 1.97690 2.07676 2.07696 2.12946 2.06788 2.12995 2.08534 2.07011 2.12928 2.08378 -1.55551 1.58313 0.36468 -2.77987 2.80144 -0.34310 2.13502 -1.99042 0.02448 -1.03620 1.12155 3.13645 -0.02196 3.12595 -3.13289 0.01502 -3.13004 0.01021 0.01928 -3.12365 0.02789 -3.12012 -3.12158 0.01360 0.00380 -3.13838 -3.13668 0.00432 2.33930 -0.82507 0.17934 -2.98503 -1.88365 1.23517 3.11856 -0.02360 -0.00056 3.14047 -3.11934 0.01361 -0.00028 3.13266 -3.13310 0.00445 0.00978 -3.13585 3.13210 -0.00595 -0.01087 3.13427 -3.13647 -0.00824 0.00823 3.13646 3.13522 0.00610 -0.00949 -3.13862 0.00329 3.13958 -3.13775 -0.00145 -0.00164 3.13466 -3.13456 0.00175 -0.00821 -3.13639 3.13739 0.00920 0.01054 3.13968 -3.13465 -0.00551 3.13565 -0.00079 -0.00534 3.14141 -3.13645 0.01028 0.00453 -3.13192 0.00000 0.00000 0.00002 -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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00009 0.00008 0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00003 -0.00007 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00111 0.00113 0.00103 0.00105 0.00102 0.00105 -0.00009 -0.00013 -0.00016 -0.00026 -0.00030 -0.00033 0.00016 0.00021 0.00034 0.00038 -0.00009 -0.00023 -0.00017 -0.00031 0.00018 0.00014 0.00027 0.00023 -0.00004 -0.00005 -0.00004 -0.00005 0.00048 0.00050 0.00051 0.00053 0.00053 0.00056 0.00006 0.00005 0.00004 0.00002 -0.00007 -0.00011 -0.00005 -0.00008 -0.00017 -0.00017 -0.00003 -0.00004 0.00014 0.00015 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00007 -0.00006 -0.00005 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00005 0.00004 0.00003 0.00005 0.00003 0.00005 0.00004 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00005 0.00002 0.00003 3.52012 3.03926 3.03703 3.50518 2.39184 2.43995 2.43974 2.77802 2.63431 1.93000 2.66813 2.67087 1.93243 2.80613 2.88120 2.09172 2.09190 2.67907 2.68354 2.69547 2.69351 2.65765 2.65561 2.66317 2.07144 2.65872 2.06972 2.65258 2.07239 2.65861 2.06134 2.06740 2.06830 2.66567 2.67001 2.06560 2.06575 1.84050 1.84462 1.71408 2.13949 1.93191 1.93750 2.11051 2.05595 2.11634 2.22524 2.00981 2.04811 2.16685 2.05841 2.05793 1.97424 1.92398 1.84148 1.91995 1.92893 1.87123 2.09902 2.10371 2.08024 2.04201 2.14882 2.09235 2.05927 2.07047 2.15344 2.11045 2.08900 2.08373 2.10822 2.08473 2.09020 2.10782 2.09620 2.07915 2.08810 2.08459 2.11048 2.05333 2.11217 2.11760 2.07124 2.10729 2.10459 2.14188 2.16440 1.97688 2.07675 2.07698 2.12946 2.06788 2.12997 2.08533 2.07012 2.12925 2.08380 -1.55440 1.58426 0.36571 -2.77882 2.80247 -0.34206 2.13493 -1.99054 0.02433 -1.03646 1.12125 3.13612 -0.02179 3.12616 -3.13255 0.01540 -3.13013 0.00999 0.01911 -3.12396 0.02807 -3.11998 -3.12131 0.01383 0.00376 -3.13843 -3.13672 0.00427 2.33978 -0.82457 0.17985 -2.98449 -1.88311 1.23573 3.11862 -0.02355 -0.00052 3.14049 -3.11941 0.01350 -0.00032 3.13258 -3.13327 0.00428 0.00975 -3.13589 3.13224 -0.00580 -0.01087 3.13428 -3.13643 -0.00822 0.00824 3.13645 3.13515 0.00604 -0.00954 -3.13865 0.00328 3.13955 -3.13773 -0.00146 -0.00162 3.13467 -3.13450 0.00179 -0.00818 -3.13634 3.13742 0.00925 0.01058 3.13971 -3.13462 -0.00549 3.13561 -0.00080 -0.00537 3.14141 -3.13642 0.01033 0.00455 -3.13188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003896 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979696e-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 1 1 1 1 3 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 22 22 23 24 2 4 5 14 21 10 10 11 21 27 13 21 32 22 12 25 26 15 16 17 18 19 20 23 28 24 29 19 30 20 31 33 34 23 24 35 36 1.8628 1.6083 1.6071 1.8549 1.2657 1.2912 1.2911 1.4701 1.394 1.0213 1.4119 1.4134 1.0226 1.4849 1.5247 1.1069 1.107 1.4177 1.4201 1.4264 1.4253 1.4064 1.4053 1.4093 1.0962 1.4069 1.0952 1.4037 1.0967 1.4069 1.0908 1.094 1.0945 1.4106 1.4129 1.0931 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 11 11 21 13 13 21 6 6 7 8 8 8 12 12 25 11 11 15 9 9 17 1 1 19 12 12 23 12 12 24 13 13 19 13 13 20 14 14 17 14 14 18 3 3 8 10 10 23 15 15 22 16 16 22 1 1 1 1 1 1 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 22 22 22 23 23 23 24 24 24 4 5 14 5 14 14 21 27 27 21 32 32 7 22 22 12 25 26 25 26 26 15 16 16 17 18 18 19 20 20 23 28 28 24 29 29 19 30 30 20 31 31 17 33 33 18 34 34 8 9 9 23 24 24 22 35 35 22 36 36 105.4579 105.6839 98.209 122.5845 110.6871 111.0134 120.9233 117.7964 121.2579 127.4966 115.1535 117.3484 124.1514 117.9382 117.9104 113.1152 110.237 105.5076 110.0064 110.517 107.2155 120.2685 120.5297 119.1891 116.9989 123.1179 119.8831 117.9864 118.6298 123.3836 120.9199 119.6914 119.3887 120.792 119.4484 119.7577 120.7691 120.1037 119.1268 119.6397 119.4379 120.9221 117.6472 121.0173 121.331 118.6727 120.7404 120.583 122.7206 124.0105 113.2679 118.9896 119.0013 122.0091 118.4806 122.0373 119.4814 118.6087 121.9987 119.3918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 21 21 21 27 27 27 11 11 27 27 21 21 32 32 13 13 32 32 6 6 7 7 8 8 25 25 26 26 11 11 16 16 11 11 15 15 9 9 18 18 9 9 17 17 1 1 20 20 1 1 19 19 12 12 28 28 12 12 29 29 13 13 30 30 13 13 31 31 10 10 24 24 10 10 23 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 14 14 14 14 14 14 11 11 11 11 11 11 21 21 21 21 13 13 13 13 21 21 21 21 22 22 22 22 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 19 20 19 20 19 20 12 25 26 12 25 26 3 9 3 9 17 18 17 18 3 8 3 8 23 24 23 24 15 16 15 16 15 16 23 28 23 28 24 29 24 29 19 30 19 30 20 31 20 31 17 33 17 33 18 34 18 34 22 35 22 35 22 36 22 36 14 33 14 33 14 34 14 34 15 35 15 35 16 36 16 -89.124 90.7068 20.8945 -159.2747 160.5109 -19.6584 122.3277 -114.0424 1.4028 -59.3698 64.2601 179.7053 -1.2582 179.1038 -179.5015 0.8604 -179.3381 0.5852 1.1047 -178.972 1.5978 -178.7696 -178.8534 0.7792 0.2176 -179.8161 -179.7187 0.2475 134.0322 -47.2729 10.2756 -171.0295 -107.925 70.7699 178.6801 -1.3521 -0.0322 179.9356 -178.7248 0.7795 -0.016 179.4884 -179.5136 0.2549 0.5605 -179.671 179.456 -0.341 -0.6228 179.5802 -179.7063 -0.4721 0.4716 179.7058 179.635 0.3496 -0.544 -179.8294 0.1883 179.8848 -179.7796 -0.0831 -0.0941 179.6031 -179.5969 0.1002 -0.4703 -179.7019 179.7589 0.5273 0.604 179.8906 -179.602 -0.3155 179.6593 -0.0452 -0.306 179.9896 -179.7055 0.5892 0.2597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.23030319999975 AuxInfo=1/0/N:15,16,17,18,23,24,19,20,11,12,13,22,14,21,2,8,9,10,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:36SFO1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s6s7;s8;s11;s9;s1;s12;s12;s13;s13;s14s17;s14s18;s3s8s9;s10;s15s22;s16s22;s11;s11;s8;s15;s16;s17;s18;s9;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.584396 0.000000 6.791359 7.256670 0.000000 1.433252 2.365864 7.771497 0.000000 1.432039 2.367195 7.030831 2.518254 0.000000 13.167007 14.208360 7.836395 13.752983 13.217758 0.000000 11.934218 13.040263 7.086531 12.600840 11.792495 2.163707 0.000000 8.207704 8.665701 2.312436 8.923308 8.734239 7.166544 7.067193 0.000000 5.927151 6.456665 2.333882 6.560646 6.598294 8.578765 8.076918 2.381859 0.000000 12.136696 13.177143 6.871191 12.781269 12.124613 1.220296 1.219343 6.482812 7.757160 0.000000 9.341281 9.793205 2.772989 10.161125 9.714025 6.429506 6.429920 1.485061 3.743483 5.774526 0.000000 9.830176 10.484061 3.410458 10.612954 10.090443 4.944021 4.947738 2.487771 4.435952 4.262593 1.511961 0.000000 4.507483 5.085253 2.919670 5.194920 5.202696 9.535248 8.777000 3.736344 1.421360 8.626249 4.993983 5.611558 0.000000 1.709155 2.563426 5.203980 2.594069 2.599280 11.720111 10.624748 6.506308 4.218237 10.719736 7.671064 8.194917 2.798333 0.000000 11.018811 11.719163 4.773126 11.709510 11.328505 4.127395 4.725450 3.448313 5.483177 3.765914 2.528168 1.402783 6.737099 9.371019 0.000000 9.297354 10.067880 3.181890 10.137507 9.385638 4.723063 4.131552 3.196949 4.533272 3.765664 2.518995 1.403826 5.444762 7.754649 2.433826 0.000000 3.994612 4.588024 4.317997 4.335299 5.004743 10.472715 9.781389 4.780739 2.417127 9.623257 6.159911 6.771293 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6.961653 7.072957 10.211330 7.399301 5.022788 2.524296 5.495555 4.354990 0.000000 13.942595 14.556504 7.395472 14.635661 14.405699 2.428760 3.972199 5.803349 8.038057 2.690733 4.744766 3.460770 9.387450 12.114193 2.194369 3.927263 10.315531 9.997099 11.666200 11.385154 7.030693 2.168464 1.093068 3.449241 4.742671 5.324078 5.798309 2.527221 5.022484 10.084887 9.491296 7.900107 12.434526 11.971720 0.000000 11.428236 12.508684 6.019882 11.950674 11.747121 3.973403 2.428761 5.067837 6.408553 2.691748 4.747341 3.459852 7.431491 9.763018 3.924608 2.191889 8.242222 7.942612 9.397102 9.134401 5.714543 2.169646 3.448287 1.093149 5.604703 5.049954 5.181453 5.020745 2.529909 8.137559 7.583001 6.396205 10.122216 9.694250 4.332302 0.000000 0.7068623 0.0509607 0.0495325 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 10678 LenP2D= 33392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.81D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1576.33163139869 -1576.45556170393 -0.123930305248 -1570.29650101866 6.159060685274 -1576.70259908398 -6.406098065317 -1576.89748609139 -0.194887007410 -1576.90163411231 -0.004148020928 -1577.09537545095 -0.193741338634 -1577.13004621079 -0.034670759838 -1577.13914641369 -0.009100202900 -1577.15030069381 -0.011154280127 -1577.15108552287 -0.000784829054 -1577.15111626777 -0.000030744901 -1577.15112534966 -0.000009081888 -1577.15119070862 -0.000065358960 -1577.15117546238 0.000015246235 -1577.15119869658 -0.000023234199 -1577.15119792382 0.000000772763 -1577.15119871916 -0.000000795345 -1577.15120009527 -0.000001376111 -1577.15120011590 -0.000000020626 -1577.15120011719 -0.000000001293 -1577.15120011721 -0.000000000014 -1577.15120011730 -0.000000000094 -1577.15120012 23 1.573406215907e+03 -7.792179079820e+03 2.597673596813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82089206e+00 -3.32231203e+00 1.28374090e+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 16 9 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.086196007 -0.042164548 0.015358237 -0.076431466 -0.105708737 -0.057945383 0.000064901 0.023846066 -0.060100983 -0.083757354 0.039276197 0.174555964 0.015758435 0.140183832 -0.139969194 0.078513309 -0.018695333 0.052687569 -0.025615175 0.084742142 -0.039104978 -0.004837872 0.010032420 -0.009618017 0.001737327 0.000652792 -0.007157004 -0.042776412 -0.054131778 -0.010926415 -0.002431822 -0.015368252 -0.009614290 -0.004566183 -0.012098858 -0.002789312 0.016691153 -0.010889765 0.010687661 0.054769003 -0.028220061 0.006973766 0.001890192 -0.003159544 0.001835282 -0.008677537 0.004984200 -0.006865678 0.001481815 0.001598820 -0.003860570 0.007918936 0.002727815 -0.012625427 -0.013936519 -0.001282995 0.013622167 -0.007111236 0.007511024 -0.012095850 -0.000150276 -0.032309313 0.065360354 -0.006186680 -0.007882631 -0.001514603 0.013996354 0.002760867 0.008424068 0.000563111 0.014718057 -0.002987684 -0.001393685 0.006672830 0.000436612 -0.001595396 0.001278466 0.012991020 -0.002871390 -0.001807557 0.005079349 0.000424430 -0.003884086 0.000729749 0.002085111 -0.000994048 0.000687598 0.001613875 -0.002555793 0.004375363 -0.003616464 -0.000677078 0.005357940 0.001147152 0.000420161 -0.002186061 0.000627579 0.000688437 -0.001704272 -0.000167098 -0.000582013 0.001901375 -0.000936270 0.001664901 -0.001100183 0.001580144 -0.001346638 0.001101832 0.174555964 0.037084758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1577.26461780823 -1577.26463839401 -0.000020585772 -1577.26463731885 0.000001075158 -1577.26463851952 -0.000001200675 -1577.26463854528 -0.000000025760 -1577.26463859922 -0.000000053942 -1577.26463860289 -0.000000003664 -1577.26463860332 -0.000000000431 -1577.26463860339 -0.000000000069 -1577.26463860336 0.000000000025 -1577.26463860 10 1.570905729018e+03 -7.606575831705e+03 2.506873471211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.338019 -24.252960 -18.812541 -18.812459 -18.807863 -18.807537 -18.774359 -14.223294 -14.088076 -14.071041 -10.074684 -10.008213 -9.992322 -9.987126 -9.978601 -9.966435 -9.965041 -9.960990 -9.959041 -9.956741 -9.955916 -9.953345 -9.951438 -9.945820 -7.928691 -5.948580 -5.947011 -5.945863 -1.121812 -1.055416 -1.006411 -0.993160 -0.966618 -0.926185 -0.914029 -0.888368 -0.836102 -0.829438 -0.770027 -0.747269 -0.731215 -0.725389 -0.703300 -0.668090 -0.635118 -0.618924 -0.600545 -0.596185 -0.576651 -0.559176 -0.552899 -0.533847 -0.513113 -0.502686 -0.480937 -0.480129 -0.472058 -0.465741 -0.459684 -0.454371 -0.441619 -0.440771 -0.436661 -0.430196 -0.429785 -0.425211 -0.421314 -0.403456 -0.402858 -0.390106 -0.383176 -0.370482 -0.362470 -0.356926 -0.347137 -0.329836 -0.323558 -0.314668 -0.303834 -0.285590 -0.282542 -0.280633 -0.278570 -0.275094 -0.273242 -0.272503 -0.268677 -0.259908 -0.254448 -0.250456 -0.239915 -0.151331 -0.150448 -0.104431 -0.085247 -0.084505 -0.067988 -0.063290 -0.025915 -0.013614 -0.005133 0.001452 0.039340 0.044922 0.052583 0.060427 0.063277 0.072352 0.080250 0.087434 0.104450 0.111265 0.116718 0.120670 0.125537 0.131062 0.134513 0.140892 0.142762 0.151008 0.165028 0.174159 0.186039 0.189790 0.191737 0.201369 0.227241 0.229825 0.236054 0.242940 0.252026 0.257705 0.262965 0.274507 0.277253 0.280515 0.284822 0.292327 0.296334 0.299143 0.305276 0.314290 0.317183 0.318346 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0.00005 -0.00069 0.02191 0.00865 0.00417 0.00060 -0.00304 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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 0.74108 1.22731 0.97820 1.00471 1.17469 0.52635 1.79777 1.79550 1.79652 0.20891 0.20962 0.20744 0.71100 0.67063 0.71300 0.46512 0.46178 0.21981 1.13116 0.86132 1.02588 0.95763 1.34598 1.11132 1.39014 0.53499 0.44414 0.54594 1.13251 0.85921 0.97184 0.85997 1.27511 1.09396 1.01746 0.43824 0.41015 0.22025 1.13290 0.85881 0.98886 1.01103 1.19657 1.10682 0.94819 0.46799 0.42681 0.34557 1.13290 0.85880 0.98946 1.01117 1.23547 1.14059 0.87482 0.48764 0.44336 0.30532 1.13277 0.85882 0.99180 0.93104 0.98166 1.26023 1.04280 0.24332 0.39275 0.36943 1.13277 0.85882 0.99194 0.93079 1.35647 0.88141 1.04670 0.44572 0.18747 0.37160 1.15911 0.83123 0.81751 0.71672 0.96646 1.18658 0.96719 0.15413 0.46920 0.15612 1.15909 0.83119 0.81833 0.74772 0.97924 1.17591 0.97633 0.17792 0.46565 0.16274 1.15967 0.83046 0.89550 0.64425 0.98368 0.96220 0.96160 0.13745 0.08797 0.30851 1.17425 0.81419 0.72648 0.71036 0.81517 0.92739 0.91873 0.05647 0.19676 0.17314 1.17444 0.81398 0.76126 0.40032 0.90810 0.91418 0.74713 -0.16562 -0.27989 0.20533 1.17443 0.81409 0.77127 0.30296 0.81609 0.78658 0.95638 -0.07588 0.16871 -0.22233 1.17440 0.81393 0.74889 0.61594 0.76733 0.87470 0.95042 -0.04494 0.25466 -0.01441 1.17438 0.81405 0.75065 0.57361 0.90700 0.94401 0.76466 0.05548 0.19992 0.23886 1.17437 0.81401 0.75060 0.57516 0.94098 0.91382 0.76152 0.16529 0.02270 0.22765 1.17433 0.81411 0.74727 0.55871 0.90341 0.80722 0.92007 0.11932 0.24575 0.13804 1.17434 0.81407 0.75312 0.55915 0.91732 0.77883 0.93059 0.04679 0.21376 0.11921 1.17438 0.81406 0.75642 0.53872 0.91965 0.76185 0.93261 0.04002 0.18558 0.06335 1.17439 0.81401 0.75542 0.56583 0.90667 0.75272 0.95176 -0.01607 0.18531 0.11691 1.17447 0.81440 0.79320 0.11465 0.84705 0.78961 0.86010 0.10520 0.14378 0.05043 1.17441 0.81400 0.76917 0.36700 0.83291 0.89751 0.84038 -0.11375 -0.17477 0.21520 1.17439 0.81403 0.75581 0.56513 0.96173 0.90734 0.74304 0.16249 0.05743 0.20811 1.17439 0.81403 0.75561 0.56545 0.89986 0.97074 0.74234 0.05505 0.16982 0.20809 0.51304 0.24536 0.49916 0.21903 0.49573 0.20818 0.51385 0.23855 0.51260 0.22830 0.51333 0.25023 0.50153 0.17357 0.49745 0.20157 0.50623 0.20683 0.50586 0.20856 0.50608 0.20410 0.50605 0.20420 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 S F O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 1.090560 -0.348495 -0.278688 -0.483561 -0.479532 -0.204609 -0.203680 -0.424245 -0.494115 0.028722 -0.512928 0.520765 0.507706 -0.140920 -0.422632 -0.346122 -0.428225 -0.307184 -0.186633 -0.206955 0.307108 0.377942 -0.349500 -0.355367 0.241600 0.281802 0.296089 0.247603 0.259092 0.236443 0.324903 0.300978 0.286935 0.285580 0.289817 0.289746 0.00000 2.05269062e+00 -1.95555809e+00 1.49072746e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2174 -4.9705 3.7891 8.1415 -266.9885 -148.8983 -142.5677 -18.9903 -12.6615 -5.6814 -80.8370 37.2532 43.5838 -18.9903 -12.6615 -5.6814 411.6291 2.6660 37.1200 83.9121 -194.8895 -14.8367 52.9732 2.5622 2.7420 -12.3651 -32434.3485 -1308.1302 -687.1202 -809.5792 -959.1062 -132.2376 -87.2677 -366.1974 -80.4413 -4503.3726 -4096.9196 -355.4191 -115.1848 -145.1147 81.6264 0 -1577.2646386 4.925E-9 7.358E-6 -60.100306,27.6968439,32.4034621,-14.1188565,-9.4135296,-4.2239523 C01 [X(C14H12F1N3O5S1)] 2.0526906 -1.9555581 1.4907275 @ 0.000012987 -0.000007402 0.000012433 -0.000002290 -0.000001312 0.000010549 0.000000549 -0.000003796 0.000014882 -0.000000426 0.000006477 -0.000000410 -0.000002909 0.000000077 -0.000018088 -0.000000078 0.000002233 -0.000004957 0.000002456 -0.000003581 -0.000009079 -0.000006929 -0.000004614 0.000007230 -0.000003360 -0.000001680 0.000005664 -0.000000647 0.000002703 -0.000004899 0.000008855 -0.000000986 -0.000000958 -0.000023894 0.000023326 -0.000001646 0.000002210 0.000000333 0.000000909 -0.000008112 0.000000915 -0.000002447 0.000024880 -0.000005372 0.000005825 -0.000002791 -0.000010350 -0.000002211 0.000001022 0.000007888 0.000000871 -0.000000761 -0.000006237 0.000001883 -0.000004707 -0.000004803 0.000001939 0.000004338 0.000007633 0.000000127 0.000004168 0.000004440 -0.000015498 -0.000009737 0.000016684 -0.000004633 -0.000010569 -0.000019612 -0.000004578 0.000021919 -0.000001344 0.000001062 -0.000001540 -0.000001543 0.000006564 -0.000002086 -0.000007213 0.000003275 0.000003032 0.000005189 0.000002530 -0.000003216 -0.000000406 0.000001868 -0.000000968 -0.000003077 -0.000006034 0.000001433 0.000005201 0.000001315 -0.000001355 -0.000001873 0.000001212 -0.000000621 0.000000557 0.000001040 0.000002511 0.000005193 0.000000975 -0.000002375 -0.000005770 0.000001286 0.000001833 0.000003237 0.000000219 -0.000002823 -0.000001115 -0.000008219 341.23030319999975 AuxInfo=1/0/N:15,16,17,18,23,24,19,20,11,12,13,22,14,21,2,8,9,10,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:36SFO1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s6s7;s8;s11;s9;s1;s12;s12;s13;s13;s14s17;s14s18;s3s8s9;s10;s15s22;s16s22;s11;s11;s8;s15;s16;s17;s18;s9;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000275365 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H12FN3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.23030319999975 0 1 AuxInfo=1/0/N:15,16,17,18,23,24,19,20,11,12,13,22,14,21,2,8,9,10,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:36SFO1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s6s7;s8;s11;s9;s1;s12;s12;s13;s13;s14s17;s14s18;s3s8s9;s10;s15s22;s16s22;s11;s11;s8;s15;s16;s17;s18;s9;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15775.inp" -scrdir="/scratch/" chk=000275365-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275365 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 32 19 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000031 0.108549 0.028654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1951.5319825033 272 636 272 91 91 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 36 36 36 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 0 341.23030319999975 AuxInfo=1/0/N:15,16,17,18,23,24,19,20,11,12,13,22,14,21,2,8,9,10,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:36SFO1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s6s7;s8;s11;s9;s1;s12;s12;s13;s13;s14s17;s14s18;s3s8s9;s10;s15s22;s16s22;s11;s11;s8;s15;s16;s17;s18;s9;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862761 0.000000 7.002918 7.506975 0.000000 1.608300 2.766494 8.081834 0.000000 1.607099 2.769691 7.280793 2.820166 0.000000 15.001049 15.856565 8.839561 15.563371 15.406877 0.000000 13.833870 14.905448 8.272024 14.301303 14.168109 2.281572 0.000000 8.323012 8.780218 2.335125 9.104408 8.937442 7.379790 7.086127 0.000000 6.050981 6.579765 2.366615 6.769725 6.813330 9.364392 8.673939 2.344667 0.000000 13.872814 14.803779 7.902337 14.417121 14.252905 1.291171 1.291058 6.551022 8.390702 0.000000 9.530029 9.961005 2.840542 10.413642 9.998089 6.524929 6.525211 1.470067 3.725964 5.819939 0.000000 10.525661 11.134553 3.972038 11.303658 10.972156 5.031690 5.030546 2.499104 4.696900 4.295445 1.524662 0.000000 4.640957 5.242733 2.981788 5.420836 5.429390 10.629522 9.777817 3.706140 1.411921 9.598895 5.006277 6.000156 0.000000 1.854883 2.810190 5.274429 2.852182 2.856789 13.232062 12.163057 6.473490 4.196383 12.132568 7.704981 8.702242 2.786075 0.000000 11.889885 12.428029 5.263217 12.658591 12.359559 4.183538 4.803163 3.682449 5.976358 3.780536 2.552137 1.417678 7.321161 10.055824 0.000000 10.263719 11.097669 4.159182 10.950519 10.653822 4.805114 4.182042 3.008363 4.735208 3.781163 2.557527 1.420079 5.917893 8.489476 2.447468 0.000000 4.108082 4.731235 4.387299 4.521139 5.240070 11.464303 10.539280 4.737396 2.420047 10.425598 6.144560 7.046628 1.426380 2.404218 8.325882 6.897924 0.000000 4.124197 4.759965 2.880149 5.247216 4.542140 11.242717 10.342434 4.421552 2.494834 10.189567 5.479423 6.539854 1.425341 2.418958 7.892881 6.441568 2.468208 0.000000 2.804767 3.550259 5.379440 3.133624 4.106187 12.762716 11.731320 6.062581 3.718957 11.687812 7.428139 8.355662 2.460379 1.406363 9.664713 8.148920 1.403689 2.854809 0.000000 2.813069 3.575501 4.232052 4.104192 3.150371 12.564242 11.554816 5.815602 3.761951 11.477674 6.884609 7.930711 2.448329 1.405286 9.292811 7.764331 2.831841 1.406880 2.475404 0.000000 7.044723 7.542697 1.265718 7.930161 7.581123 8.482224 7.942756 1.394013 1.413359 7.553077 2.492106 3.598066 2.533880 5.214239 4.896599 3.809489 3.774646 3.051891 4.983898 4.455329 0.000000 12.651794 13.494298 6.491278 13.267431 13.052612 2.380911 2.380472 5.106207 7.037935 1.484934 4.335008 2.810518 8.280912 10.878200 2.423194 2.424763 9.172482 8.862975 10.457931 10.186877 6.134727 0.000000 12.897216 13.558580 6.406635 13.591190 13.345047 2.775089 3.650814 4.858689 7.045659 2.495030 3.853444 2.459503 8.372957 11.077409 1.409297 2.834559 9.316882 8.967744 10.651729 10.346924 6.040103 1.410600 0.000000 11.398886 12.336699 5.524469 11.998977 11.765650 3.653424 2.775918 4.362292 6.016008 2.497160 3.854262 2.457981 7.163954 9.661842 2.831861 1.406928 8.051484 7.706498 9.282603 8.983809 5.186831 1.412919 2.469614 0.000000 10.110159 10.361283 3.543169 11.015191 10.634969 6.806453 7.142195 2.124151 4.320768 6.285421 1.106892 2.169003 5.603744 8.290871 2.632194 3.461311 6.689852 6.105115 7.980772 7.494304 3.181521 4.827241 4.038365 4.624146 0.000000 9.273803 9.714621 2.299045 10.287119 9.577383 7.026677 6.920597 2.063179 3.883753 6.282971 1.106987 2.175570 4.973316 7.505999 3.202780 2.945137 6.259086 5.152573 7.433664 6.524341 2.485919 4.825419 4.431940 4.245301 1.782115 0.000000 8.555315 8.996223 3.249291 9.183643 9.323205 7.329172 7.077094 1.021315 2.518513 6.538322 2.145806 2.822783 3.927408 6.703568 3.824873 3.286613 4.694542 4.902475 6.083300 6.243151 2.112788 5.154339 4.905171 4.491211 2.550514 2.984866 0.000000 12.249922 12.633009 5.558875 13.068914 12.750372 4.840205 5.773341 3.966777 6.310018 4.660999 2.753515 2.179645 7.665522 10.411405 1.096159 3.441553 8.679530 8.228180 10.023930 9.634208 5.208902 3.417850 2.168840 3.928019 2.372997 3.398593 4.095740 0.000000 9.276529 10.196563 3.517683 9.959046 9.633456 5.776898 4.842617 2.776758 4.024598 4.664177 2.756644 2.178422 5.074716 7.535709 3.438646 1.095247 6.061000 5.542163 7.247779 6.816989 3.208910 3.420963 3.929765 2.169941 3.816812 2.946966 3.159490 4.344797 0.000000 4.966115 5.515348 4.905614 5.113794 6.209875 11.201621 10.328198 4.725837 2.635618 10.200635 6.189919 6.987001 2.192344 3.400741 8.186035 6.852243 1.096659 3.462662 2.161380 3.928500 4.046943 8.989757 9.123943 7.935040 6.680444 6.492792 4.447123 8.535301 6.104023 0.000000 4.991615 5.561459 2.153551 6.221277 5.150861 10.787817 9.961008 4.137274 2.742763 9.760374 4.953362 6.042781 2.179395 3.417872 7.378662 6.005213 3.452809 1.090815 3.945491 2.178626 2.752549 8.413114 8.472965 7.294353 5.593283 4.442729 4.815648 7.694626 5.148151 4.359320 0.000000 6.512052 7.012070 3.247351 7.028516 7.440040 9.195000 8.552309 2.462177 1.022597 8.257027 3.932060 4.754779 2.065577 4.690231 5.935646 4.804337 2.517986 3.374006 3.919257 4.513799 2.090749 6.947826 6.946110 5.996152 4.438076 4.349616 2.200128 6.263786 4.203402 2.282140 3.746657 0.000000 2.925626 3.601783 6.422532 2.688365 4.421405 13.472838 12.406845 6.917333 4.601616 12.400032 8.326967 9.204540 3.459506 2.181836 10.484609 8.969561 2.182718 3.948640 1.094022 3.461554 5.935428 11.214003 11.434033 10.047227 8.853219 8.410825 6.819927 10.847549 8.083767 2.506477 5.039378 4.620601 0.000000 2.935135 3.640501 4.677557 4.422321 2.704987 13.144996 12.116367 6.537208 4.665594 12.054194 7.463809 8.521573 3.446556 2.178331 9.879492 8.352046 3.926141 2.178099 3.460224 1.094496 5.146537 10.770474 10.934810 9.561777 8.074193 6.961652 7.072957 10.211330 7.399301 5.022788 2.524297 5.495554 4.354990 0.000000 13.942595 14.556504 7.395472 14.635661 14.405699 2.428760 3.972199 5.803349 8.038057 2.690734 4.744765 3.460770 9.387450 12.114193 2.194368 3.927262 10.315531 9.997099 11.666200 11.385154 7.030693 2.168464 1.093068 3.449242 4.742670 5.324078 5.798310 2.527221 5.022483 10.084886 9.491295 7.900108 12.434526 11.971719 0.000000 11.428236 12.508684 6.019883 11.950675 11.747121 3.973402 2.428760 5.067838 6.408554 2.691747 4.747341 3.459852 7.431492 9.763018 3.924609 2.191890 8.242223 7.942613 9.397102 9.134401 5.714543 2.169646 3.448287 1.093149 5.604704 5.049954 5.181454 5.020745 2.529909 8.137559 7.583001 6.396206 10.122216 9.694250 4.332302 0.000000 C14H12FN3O5S 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 0 341.23030319999975 AuxInfo=1/0/N:15,16,17,18,23,24,19,20,11,12,13,22,14,21,2,8,9,10,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:36SFO1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;;s1;s1;;;;;s6s7;s8;s11;s9;s1;s12;s12;s13;s13;s14s17;s14s18;s3s8s9;s10;s15s22;s16s22;s11;s11;s8;s15;s16;s17;s18;s9;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7068622 0.0509607 0.0495325 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= 14878 NPrTT= 76784 LenC2= 10678 LenP2D= 33392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.81D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1576.36376304682 -1576.48767144583 -0.123908399003 -1563.94523368720 12.542437758630 -1576.44471125516 -12.499477567965 -1574.42374950394 2.020961751224 -1577.11559829866 -2.691848794721 -1574.02445131099 3.091146987670 -1576.87024651162 -2.845795200626 -1577.19591762224 -0.325671110625 -1577.23703889420 -0.041121271959 -1577.25904828133 -0.022009387131 -1577.26406842178 -0.005020140452 -1577.26433612042 -0.000267698634 -1577.26439491113 -0.000058790709 -1577.26444009628 -0.000045185157 -1577.26445093858 -0.000010842301 -1577.26446103922 -0.000010100637 -1577.26446652608 -0.000005486860 -1577.26457774771 -0.000111221627 -1577.26458198195 -0.000004234240 -1577.26458063518 0.000001346765 -1577.26458196810 -0.000001332916 -1577.26458218578 -0.000000217683 -1577.26458219282 -0.000000007037 -1577.26458219351 -0.000000000697 -1577.26458219358 -0.000000000062 -1577.26458219366 -0.000000000087 -1577.26458219367 -0.000000000004 -1577.26458219 28 1.570906015382e+03 -7.606576377099e+03 2.506873797020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244282 IEndB= 244282 NGot= 402653184 MDV= 402499799 LenX= 402499799 LenY= 402425374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.79D+02 1.35D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 5.08D+02 6.15D+00. 108 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.54D+00 3.62D-01. 108 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.97D-03 1.23D-02. 101 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.47D-06 1.40D-04. 22 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.89D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 2.42D-14 1.47D-08. 1 vectors produced by pass 7 Test12= 1.65D-14 1.00D-09 XBig12= 6.46D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 559 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.810 -19.138 179.009 17.149 2.493 156.120 658.794 -66.850 430.804 49.741 9.139 395.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3768.500S 2018-04-26T03:36:20.000+02:00 -88.33801 -24.25295 -18.81254 -18.81246 -18.80786 -18.80753 -18.77435 -14.22330 -14.08808 -14.07103 -10.07468 -10.00821 -9.99233 -9.98712 -9.97860 -9.96644 -9.96503 -9.96098 -9.95903 -9.95674 -9.95591 -9.95334 -9.95144 -9.94581 -7.92869 -5.94858 -5.94701 -5.94586 -1.12181 -1.05541 -1.00641 -0.99316 -0.96662 -0.92618 -0.91403 -0.88837 -0.83610 -0.82943 -0.77003 -0.74727 -0.73121 -0.72539 -0.70330 -0.66809 -0.63512 -0.61892 -0.60055 -0.59618 -0.57665 -0.55918 -0.55290 -0.53384 -0.51311 -0.50268 -0.48094 -0.48013 -0.47206 -0.46574 -0.45968 -0.45437 -0.44162 -0.44077 -0.43666 -0.43019 -0.42978 -0.42521 -0.42132 -0.40345 -0.40285 -0.39010 -0.38317 -0.37048 -0.36247 -0.35692 -0.34714 -0.32984 -0.32355 -0.31466 -0.30383 -0.28559 -0.28254 -0.28063 -0.27857 -0.27509 -0.27324 -0.27250 -0.26868 -0.25990 -0.25445 -0.25046 -0.23992 -0.15133 -0.15044 -0.10443 -0.08524 -0.08451 -0.06799 -0.06329 -0.02591 -0.01361 -0.00513 0.00146 0.03934 0.04492 0.05258 0.06043 0.06328 0.07236 0.08026 0.08744 0.10445 0.11127 0.11672 0.12067 0.12554 0.13107 0.13452 0.14089 0.14276 0.15101 0.16504 0.17417 0.18603 0.18979 0.19176 0.20139 0.22725 0.22991 0.23607 0.24296 0.25204 0.25770 0.26298 0.27451 0.27727 0.28054 0.28479 0.29229 0.29633 0.29915 0.30529 0.31428 0.31717 0.31834 0.32124 0.32558 0.33077 0.33423 0.34814 0.35462 0.35703 0.35991 0.36701 0.37063 0.37505 0.37859 0.37955 0.38829 0.39248 0.39878 0.40075 0.41487 0.41759 0.43198 0.44501 0.45258 0.46308 0.47042 0.47540 0.49295 0.50199 0.50973 0.52487 0.52624 0.52780 0.55079 0.56596 0.57581 0.57770 0.58385 0.59287 0.59939 0.60792 0.61348 0.61710 0.62064 0.64775 0.66267 0.66378 0.67786 0.68444 0.70474 0.70514 0.72204 0.73126 0.74620 0.75505 0.76048 0.76648 0.77349 0.78538 0.80903 0.82303 0.82525 0.83803 0.84825 0.86679 0.87379 0.88749 0.90458 0.90942 0.91335 0.92714 0.93423 0.93906 0.94833 0.96624 0.99001 1.00060 1.01031 1.01534 1.03614 1.05449 1.06961 1.09750 1.10740 1.16268 1.16613 1.20773 1.22302 1.27360 1.33406 1.34010 1.35305 1.35816 1.39473 1.40381 1.40994 1.42253 1.45900 1.53049 1.67507 1.73015 1.73452 4.97775 5.02865 5.06583 7.26250 22.22863 22.26217 22.35631 22.49038 22.49812 22.52566 22.53141 22.56768 22.57788 22.61174 22.66735 22.68008 22.72932 22.73277 31.32885 31.42971 31.47195 41.39788 41.40354 41.43619 41.51317 41.54137 52.85510 191.49097 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 S F O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 1.090774 -0.348524 -0.278802 -0.483598 -0.479557 -0.204609 -0.203676 -0.424275 -0.494255 0.028757 -0.512930 0.520768 0.507836 -0.141120 -0.422587 -0.346118 -0.428283 -0.307173 -0.186573 -0.206953 0.307407 0.377709 -0.349414 -0.355268 0.241608 0.281795 0.296087 0.247586 0.259105 0.236439 0.324867 0.301005 0.286904 0.285548 0.289798 0.289722 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 S F O O O O O N N N C C C C C C C C C C C C C C 1.090774 -0.348524 -0.278802 -0.483598 -0.479557 -0.204609 -0.203676 -0.128188 -0.193250 0.028757 0.010473 0.520768 0.507836 -0.141120 -0.175001 -0.087013 -0.191844 0.017694 0.100331 0.078595 0.307407 0.377709 -0.059616 -0.065545 0.00000 2.09674870e+00 -1.57180693e+00 1.84233064e+00 3.98810061e+02 -1.91381742e+01 1.79008766e+02 1.71485632e+01 2.49267843e+00 1.56120103e+02 -14.2887 -5.2249 -1.8222 0.0009 0.0015 0.0019 5.9914 12.5780 19.1330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.8807 12.3143 19.0125 32.7867 37.7842 65.6805 67.1703 70.7500 93.5255 112.6075 138.6796 157.2357 173.9377 189.8405 224.7914 228.5071 264.1852 276.3978 289.0675 310.2852 336.2270 353.6247 378.9558 385.6018 402.2952 410.2423 411.8207 444.9177 457.8941 500.8864 510.9510 530.5292 555.4420 609.6776 612.7588 622.9847 628.4643 649.5096 671.4415 704.8289 714.8065 721.3921 732.6380 769.4902 816.8322 824.5163 831.6282 851.9872 854.0073 857.5235 859.5575 933.2152 956.4977 981.5813 987.4785 991.9119 997.0712 997.6605 1005.7886 1029.0827 1050.8148 1091.8864 1095.6326 1116.0136 1124.8064 1180.5975 1187.1010 1205.9393 1213.4140 1222.9438 1237.7701 1277.1086 1298.0684 1299.1736 1345.0498 1370.9436 1373.3198 1403.9581 1416.6980 1424.1369 1465.2073 1473.9988 1483.4764 1489.8365 1508.5281 1590.5289 1599.8191 1600.1297 1610.8641 1650.2150 2987.0611 3041.7955 3129.1616 3136.3455 3149.3191 3163.1199 3169.7977 3182.4589 3184.6879 3198.4409 3522.2401 3547.7385 9.0909 10.6639 5.9458 5.4852 8.6695 7.1055 7.5368 8.4957 6.8831 7.0571 8.2933 7.3411 6.5891 4.7370 8.3640 8.6994 5.7477 7.5149 7.4895 4.1538 7.3272 5.5552 5.7518 6.1161 2.4497 2.8969 3.0326 2.8855 3.6029 5.9186 3.6545 3.9557 9.9911 2.7175 1.8722 5.5562 4.9500 6.4592 4.5453 8.8318 3.6833 5.6078 4.3706 6.5788 4.8677 1.4075 5.2483 13.4291 1.2556 1.6387 1.4408 3.1268 1.3472 5.4098 1.3962 10.8155 1.3917 1.3632 3.0099 2.6176 2.4990 3.8058 3.1248 1.4266 1.3223 1.3101 1.1329 1.9953 2.7769 4.0169 1.2806 1.9706 1.3862 1.3587 1.7242 4.4737 4.2314 6.6239 5.1113 2.9720 1.1739 2.2628 2.1546 1.7823 2.4110 6.3370 7.2314 5.7381 6.1933 4.3748 1.0601 1.1012 1.0904 1.0908 1.0902 1.0916 1.0957 1.0944 1.0955 1.0952 1.0764 1.0776 0.0003 0.0010 0.0013 0.0035 0.0073 0.0181 0.0200 0.0251 0.0355 0.0527 0.0940 0.1069 0.1175 0.1006 0.2490 0.2676 0.2364 0.3383 0.3687 0.2356 0.4880 0.4093 0.4867 0.5358 0.2336 0.2873 0.3030 0.3365 0.4451 0.8749 0.5621 0.6560 1.8161 0.5951 0.4142 1.2705 1.1519 1.6055 1.2073 2.5850 1.1088 1.7194 1.3822 2.2951 1.9136 0.5638 2.1386 5.7433 0.5396 0.7100 0.6272 1.6044 0.7262 3.0710 0.8021 6.2696 0.8152 0.7994 1.7940 1.6332 1.6258 2.6733 2.2100 1.0469 0.9857 1.0759 0.9407 1.7097 2.4090 3.5396 1.1559 1.8936 1.3761 1.3512 1.8379 4.9540 4.7019 7.6925 6.0441 3.5514 1.4849 2.8966 2.7936 2.3308 3.2326 9.4453 10.9047 8.6563 9.4686 7.0192 5.5731 6.0031 6.2907 6.3220 6.3707 6.4348 6.4862 6.5309 6.5462 6.6012 7.8681 7.9909 2.2131 2.3722 0.8317 2.6835 0.0790 4.4182 3.5968 2.5620 0.5952 5.2180 2.1718 2.7207 5.5667 0.9873 0.4477 3.8565 6.1733 22.3730 1.7514 1.9264 38.6796 7.9031 2.0989 6.5809 9.3281 1.5131 0.4655 82.1609 20.0164 3.6350 14.6031 43.4218 233.0377 37.0643 94.7120 19.1709 11.2534 32.7053 25.8188 13.3005 2.1615 1.4285 8.2128 42.7545 6.1222 34.8910 3.0374 134.5614 2.6312 41.2807 64.4187 9.4823 1.2655 11.6892 9.6723 73.8657 1.0466 5.3107 6.2347 11.9124 89.5190 12.3521 6.7193 19.0591 8.5170 40.7910 64.6959 553.7475 70.3266 170.0115 215.1724 14.3913 10.6835 49.7869 5.4496 87.2474 229.5157 1.9816 17.1238 82.8556 35.9159 76.9438 4.2282 268.5823 857.1642 98.9690 25.7805 111.9880 41.3815 180.4329 52.3279 24.4872 11.4653 9.7207 6.2639 4.1162 6.5787 0.0840 4.2402 14.4131 7.7897 37.0196 16 9 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.06 0.02 -0.03 0.01 0.33 -0.04 0.01 -0.08 0.01 0.12 -0.11 -0.14 -0.30 0.00 0.07 -0.10 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