Gaussian 09 GINC-KIMIK2158 CBGUSER 000111957 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 415.7456999999997 0 1 AuxInfo=1/0/N:29,21,22,19,20,25,26,27,28,14,16,12,18,17,23,24,11,15,13,1,9,10,8,7,3,4,5,6,2/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,26.1,27.1/rA:44ClSOO1O1ON2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s9;s2;s11;s7s12;s11;s1s13;s14s15;s8;s9;s17;s17;s18s19;s18s20;s10;s6;s23;s23;s24s25;s24s26;s6;s12;s14;s16;s19;s20;s21;s22;s25;s26;s27;s28;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23362.inp" -scrdir="/scratch/" chk=000111957.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111957 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 35 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 R46 1 2 2 2 2 3 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 15 3 4 5 11 41 24 29 8 13 17 10 18 23 12 14 13 30 15 16 31 16 32 19 20 21 22 21 33 22 34 35 36 25 26 27 28 27 37 28 38 39 40 42 43 44 1.7264 1.635 1.4557 1.4546 1.7461 0.9862 1.361 1.4267 1.2535 1.4053 1.3985 1.2535 1.3985 1.4054 1.395 1.3948 1.3927 1.0871 1.3924 1.3949 1.0863 1.3949 1.0872 1.3949 1.3947 1.3948 1.395 1.3949 1.0869 1.3949 1.087 1.0869 1.0869 1.3913 1.3914 1.3949 1.3948 1.3948 1.0869 1.3949 1.0868 1.0847 1.0867 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 3 3 3 4 4 5 2 24 8 7 10 9 2 2 12 11 11 13 7 7 12 11 11 16 1 1 13 14 14 15 8 8 19 9 9 21 17 17 21 17 17 22 18 18 19 18 18 20 10 10 25 6 6 27 23 23 27 23 23 28 24 24 25 24 24 26 6 6 6 42 42 43 2 2 2 2 2 2 3 6 7 8 9 10 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 4 5 11 5 11 11 41 29 13 17 18 23 12 14 14 13 30 30 12 15 15 16 31 31 13 16 16 15 32 32 19 20 20 21 22 22 21 33 33 22 34 34 19 35 35 20 36 36 25 26 26 27 28 28 27 37 37 28 38 38 25 39 39 26 40 40 42 43 44 43 44 44 106.9583 108.0834 105.2257 120.6581 107.983 106.9467 115.3815 117.0701 109.9835 110.0078 110.0002 109.9839 120.0248 119.9778 119.9973 119.8383 120.7479 119.4116 118.5103 121.1686 120.321 119.9946 121.2751 118.729 121.4896 118.6694 119.841 120.0078 119.0981 120.894 120.0086 119.9923 119.9991 119.9881 120.0053 120.0066 120.0013 120.5612 119.4374 120.0076 120.5407 119.4517 119.9945 120.5524 119.4531 119.991 120.5476 119.4614 119.7442 119.7568 120.499 120.0166 119.99 119.9933 119.7494 120.66 119.5906 119.7508 120.7214 119.5278 120.007 123.8283 116.1647 120.0004 120.3355 119.6641 111.5589 107.1724 111.5584 106.9651 112.272 106.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 4 5 11 3 3 4 4 5 5 29 29 24 24 24 13 8 8 7 7 18 10 10 9 9 2 2 14 14 2 2 12 12 11 11 30 30 7 7 12 12 11 11 31 31 1 1 13 13 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 17 17 33 33 17 17 34 34 10 10 26 26 10 10 25 25 6 6 28 28 6 6 27 27 23 23 37 37 23 23 38 38 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 11 11 11 11 11 11 24 24 29 29 29 8 13 13 17 17 10 18 18 23 23 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 41 41 41 12 14 12 14 12 14 27 28 42 43 44 17 12 15 19 20 23 21 22 25 26 13 30 13 30 16 31 16 31 7 15 7 15 1 16 1 16 15 32 15 32 14 32 14 32 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 18 35 18 35 18 36 18 36 27 37 27 37 28 38 28 38 25 39 25 39 26 40 26 40 24 39 24 39 24 40 24 40 -52.8321 175.8402 61.8452 90.066 -89.9945 -155.9704 23.9692 -24.7202 155.2194 0.003 179.9341 -63.2129 -179.9868 63.2474 179.989 90.0056 -90.0693 -89.9966 90.0597 179.9907 90.0074 -90.0264 89.9971 -90.0189 179.9306 -0.6142 -0.009 179.4463 -179.9257 0.5022 0.0139 -179.5582 179.9299 0.0041 0.4673 -179.4584 0.0569 -179.9279 179.9806 -0.0042 -0.0139 -179.9094 179.569 -0.3266 -179.9761 -0.0825 0.0091 179.9027 -179.9346 -0.0366 0.0092 179.9071 179.9448 0.0098 0.001 -179.934 179.9849 0.0348 0.0187 -179.9314 -179.9747 -0.0312 -0.0085 179.935 -0.019 179.9316 -179.9181 0.0325 -0.0014 -179.9455 179.9344 -0.0098 179.9806 0.0365 -0.0032 -179.9474 -179.9759 -0.0318 0.0079 179.952 179.931 -0.0783 -0.0001 179.9906 -179.9263 0.0575 0.0048 179.9886 -0.0007 -179.9921 179.944 -0.0474 -0.0087 -179.9926 -179.9534 0.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 264 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 44 44 44 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= 22578 NPrTT= 115133 LenC2= 14646 LenP2D= 44516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.99D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00252 0.00577 0.00869 0.01357 0.01525 0.01753 0.01765 0.02041 0.02096 0.02101 0.02113 0.02148 0.02154 0.02156 0.02157 0.02158 0.02158 0.02159 0.02159 0.02160 0.02162 0.02167 0.02172 0.02173 0.02181 0.02182 0.02187 0.02199 0.02201 0.02210 0.02224 0.02249 0.02402 0.02529 0.06026 0.07238 0.09907 0.10409 0.10749 0.10979 0.13439 0.15088 0.15776 0.15857 0.15928 0.15992 0.15999 0.16000 0.16003 0.16009 0.16011 0.16021 0.16047 0.16114 0.16163 0.16218 0.17407 0.18387 0.21230 0.22031 0.22052 0.22256 0.22805 0.23009 0.23326 0.23671 0.24099 0.24298 0.24365 0.24795 0.24940 0.25032 0.25436 0.25754 0.25999 0.26335 0.27145 0.30741 0.31277 0.31924 0.34014 0.34208 0.34280 0.34324 0.34609 0.35140 0.35167 0.35173 0.35178 0.35189 0.35213 0.35228 0.35235 0.35289 0.35603 0.35828 0.41338 0.41757 0.41850 0.42422 0.42474 0.42530 0.42865 0.43644 0.45195 0.46072 0.46280 0.46414 0.46478 0.46511 0.46604 0.46677 0.46811 0.46837 0.46985 0.47265 0.47994 0.49415 0.50219 0.53980 0.56997 0.60760 0.82929 0.86171 0.88714 RFO step: Lambda=-7.07593093D-08. 1 2 3 0.00167396 0.00000119 0.00000000 0.00000049 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A72 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 D96 3.41503 3.51420 3.05877 3.05591 3.55145 1.89272 2.63243 2.77669 2.47981 2.69532 2.68337 2.48823 2.69519 2.68105 2.62966 2.66023 2.69469 2.06950 2.69164 2.66397 2.06717 2.66532 2.06572 2.70609 2.68873 2.70754 2.68805 2.63879 2.06775 2.65276 2.06811 2.06704 2.06768 2.69474 2.69488 2.69355 2.68593 2.65098 2.06787 2.64576 2.06839 2.06732 2.06644 2.09063 2.07709 2.09066 1.89565 1.89663 1.66430 2.10470 1.91735 1.93332 1.87798 2.06566 1.98795 2.00378 1.99087 2.00615 2.06386 2.04625 2.17296 2.06475 2.14843 2.06992 2.15886 2.06366 2.06061 2.04721 2.11173 2.12413 2.09630 2.05666 2.13020 2.09060 2.10230 2.09027 2.17816 2.01032 2.09470 2.18048 2.01121 2.09149 2.09277 2.06757 2.12284 2.09433 2.06555 2.12331 2.09636 2.06450 2.12233 2.09672 2.06405 2.12242 2.18557 2.01556 2.08205 2.17111 2.01030 2.10178 2.10171 2.06772 2.11376 2.10616 2.06249 2.11453 2.08764 2.10770 2.08784 2.08703 2.07058 2.12557 1.93936 1.83117 1.93931 1.91658 1.91910 1.91657 1.18852 -1.13086 -3.12154 1.56680 -1.58985 -2.76152 0.36501 -0.39316 2.73337 -0.00092 3.14061 -1.06980 -3.14000 1.07303 -3.13202 0.04495 -3.10741 0.01088 -3.13207 -3.14090 0.00926 -3.13286 0.00227 -3.13889 3.12440 -0.00370 -0.00095 -3.12905 -3.12361 0.00218 0.00189 3.12767 3.13463 0.00379 -0.01984 3.13251 0.01036 -3.13938 -3.14139 -0.00794 -0.00576 3.13989 -3.13143 0.01422 -3.14051 -0.00295 0.00904 -3.13658 3.13831 -0.00244 -0.00187 3.14057 -3.13960 0.00254 0.00071 -3.14034 -3.14124 -0.00002 0.00090 -3.14107 3.14003 -0.00070 -0.00206 3.14039 0.00105 -3.14016 -3.14142 0.00056 0.00125 -3.14123 -3.14091 -0.00021 -3.14075 0.00092 0.00040 -3.14112 3.14071 -0.00039 -0.00048 -3.14158 3.14125 -0.00045 -0.00028 3.14121 -3.14134 0.00005 0.00019 3.14158 -0.00002 -3.14151 3.14149 0.00000 0.00019 -3.14119 3.14127 -0.00011 0.00000 0.00008 -0.00002 -0.00011 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00012 0.00007 0.00019 0.00019 -0.00012 -0.00011 0.00023 0.00023 -0.00008 -0.00007 -0.00019 -0.00023 0.00008 0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00001 0.00006 0.00001 0.00005 -0.00014 -0.00011 0.00002 0.00005 -0.00001 0.00007 -0.00015 -0.00007 -0.00001 0.00000 -0.00007 -0.00007 -0.00012 -0.00004 -0.00006 0.00002 0.00009 0.00008 0.00006 0.00006 0.00017 0.00009 0.00009 0.00001 0.00006 0.00056 0.00013 -0.00017 -0.00036 0.00002 0.00000 0.00002 -0.00007 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00018 -0.00013 -0.00012 -0.00004 -0.00010 0.00020 -0.00015 -0.00007 0.00004 -0.00006 -0.00011 0.00004 0.00001 0.00005 -0.00007 0.00005 -0.00004 -0.00002 0.00011 -0.00007 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00008 0.00004 -0.00003 -0.00003 0.00006 -0.00001 -0.00004 0.00005 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00006 -0.00006 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00006 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00002 -0.00002 0.00010 -0.00004 0.00001 0.00002 -0.00011 -0.00106 -0.00098 -0.00094 -0.00086 -0.00091 -0.00083 0.00048 0.00049 -0.00060 -0.00054 -0.00049 -0.00040 -0.00209 -0.00153 0.00031 0.00007 0.00038 0.00003 0.00020 0.00103 0.00089 -0.00001 0.00000 -0.00010 -0.00008 -0.00004 -0.00004 0.00004 0.00004 0.00062 0.00007 0.00061 0.00005 -0.00063 -0.00051 -0.00010 0.00001 0.00004 0.00009 0.00004 0.00009 0.00005 0.00000 -0.00007 -0.00012 -0.00015 -0.00019 0.00010 0.00006 0.00009 0.00011 -0.00013 -0.00011 0.00008 0.00008 -0.00009 -0.00009 -0.00010 -0.00013 0.00006 0.00003 0.00002 0.00002 0.00005 0.00006 0.00005 0.00008 0.00004 0.00006 -0.00014 -0.00015 0.00001 0.00000 0.00000 0.00009 -0.00013 -0.00004 -0.00004 0.00000 -0.00005 0.00000 -0.00008 0.00000 -0.00007 0.00000 0.00008 0.00004 0.00009 0.00004 0.00016 0.00009 0.00007 0.00000 3.41509 3.51476 3.05889 3.05574 3.55109 1.89274 2.63244 2.77672 2.47974 2.69532 2.68343 2.48825 2.69516 2.68105 2.62972 2.66022 2.69465 2.06950 2.69164 2.66399 2.06717 2.66529 2.06571 2.70607 2.68873 2.70753 2.68807 2.63878 2.06775 2.65277 2.06810 2.06705 2.06768 2.69473 2.69488 2.69351 2.68592 2.65101 2.06786 2.64577 2.06839 2.06732 2.06644 2.09061 2.07710 2.09065 1.89583 1.89649 1.66418 2.10466 1.91725 1.93352 1.87782 2.06559 1.98799 2.00372 1.99076 2.00619 2.06388 2.04631 2.17290 2.06480 2.14840 2.06991 2.15898 2.06359 2.06057 2.04725 2.11171 2.12411 2.09633 2.05658 2.13024 2.09057 2.10227 2.09034 2.17816 2.01028 2.09475 2.18052 2.01115 2.09152 2.09276 2.06757 2.12286 2.09429 2.06556 2.12334 2.09634 2.06449 2.12236 2.09671 2.06401 2.12247 2.18564 2.01550 2.08205 2.17108 2.01031 2.10179 2.10171 2.06775 2.11373 2.10616 2.06249 2.11454 2.08764 2.10777 2.08778 2.08703 2.07058 2.12558 1.93932 1.83115 1.93933 1.91655 1.91920 1.91653 1.18852 -1.13084 -3.12166 1.56574 -1.59083 -2.76246 0.36415 -0.39407 2.73254 -0.00044 3.14110 -1.07041 -3.14054 1.07254 -3.13242 0.04286 -3.10894 0.01120 -3.13199 -3.14052 0.00930 -3.13266 0.00330 -3.13800 3.12439 -0.00370 -0.00105 -3.12913 -3.12365 0.00214 0.00193 3.12772 3.13526 0.00386 -0.01923 3.13256 0.00973 -3.13989 -3.14150 -0.00793 -0.00572 3.13998 -3.13139 0.01431 -3.14047 -0.00295 0.00897 -3.13670 3.13815 -0.00263 -0.00177 3.14063 -3.13950 0.00265 0.00058 -3.14045 -3.14116 0.00006 0.00081 -3.14116 3.13993 -0.00083 -0.00200 3.14043 0.00107 -3.14014 -3.14136 0.00062 0.00130 -3.14115 -3.14087 -0.00014 -3.14089 0.00077 0.00040 -3.14112 3.14071 -0.00030 -0.00061 3.14156 3.14121 -0.00044 -0.00033 3.14121 -3.14142 0.00004 0.00012 3.14158 0.00006 -3.14148 3.14158 0.00005 0.00035 -3.14111 3.14134 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000013 0.008296 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 6 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 15 3 4 5 11 41 24 29 8 13 17 10 18 23 12 14 13 30 15 16 31 16 32 19 20 21 22 21 33 22 34 35 36 25 26 27 28 27 37 28 38 39 40 42 43 44 1.8072 1.8596 1.6186 1.6171 1.8793 1.0016 1.393 1.4694 1.3123 1.4263 1.42 1.3167 1.4262 1.4187 1.3916 1.4077 1.426 1.0951 1.4244 1.4097 1.0939 1.4104 1.0931 1.432 1.4228 1.4328 1.4225 1.3964 1.0942 1.4038 1.0944 1.0938 1.0942 1.426 1.4261 1.4254 1.4213 1.4028 1.0943 1.4001 1.0945 1.094 1.0935 1.1063 1.0991 1.1063 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 A72 3 3 3 4 4 5 2 24 8 7 10 9 2 2 12 11 11 13 7 7 12 11 11 16 1 1 13 14 14 15 8 8 19 9 9 21 17 17 21 17 17 22 18 18 19 18 18 20 10 10 25 6 6 27 23 23 27 23 23 28 24 24 25 24 24 26 6 6 6 42 42 43 2 2 2 2 2 2 3 6 7 8 9 10 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 4 5 11 5 11 11 41 29 13 17 18 23 12 14 14 13 30 30 12 15 15 16 31 31 13 16 16 15 32 32 19 20 20 21 22 22 21 33 33 22 34 34 19 35 35 20 36 36 25 26 26 27 28 28 27 37 37 28 38 38 25 39 39 26 40 40 42 43 44 43 44 44 108.6127 108.6686 95.3573 120.5906 109.8563 110.7712 107.6001 118.3536 113.9011 114.8081 114.0687 114.9438 118.2505 117.2416 124.5017 118.3014 123.0962 118.598 123.6937 118.2392 118.0642 117.2965 120.9933 121.7037 120.1089 117.838 122.0515 119.7827 120.4531 119.7637 124.7996 115.183 120.0173 124.9325 115.2338 119.8336 119.907 118.4631 121.6299 119.996 118.3473 121.6566 120.1125 118.2869 121.6005 120.1333 118.2611 121.6055 125.2241 115.483 119.2929 124.3956 115.1815 120.4229 120.4189 118.4718 121.1093 120.674 118.1722 121.1537 119.613 120.7623 119.6246 119.5782 118.6353 121.7864 111.1174 104.9183 111.114 109.8117 109.9564 109.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 4 5 11 3 3 4 4 5 5 29 29 24 24 24 13 8 8 7 7 18 10 10 9 9 2 2 14 14 2 2 12 12 11 11 30 30 7 7 12 12 11 11 31 31 1 1 13 13 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 17 17 33 33 17 17 34 34 10 10 26 26 10 10 25 25 6 6 28 28 6 6 27 27 23 23 37 37 23 23 38 2 2 2 2 2 2 2 2 2 6 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 3 3 3 11 11 11 11 11 11 24 24 29 29 29 8 13 13 17 17 10 18 18 23 23 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 41 41 41 12 14 12 14 12 14 27 28 42 43 44 17 12 15 19 20 23 21 22 25 26 13 30 13 30 16 31 16 31 7 15 7 15 1 16 1 16 15 32 15 32 14 32 14 32 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 18 35 18 35 18 36 18 36 27 37 27 37 28 38 28 38 25 39 25 39 26 40 26 40 24 39 24 39 24 40 24 68.0969 -64.7934 -178.8513 89.771 -91.0919 -158.2234 20.9137 -22.5265 156.6106 -0.0528 179.9436 -61.2952 -179.9088 61.48 -179.4514 2.5757 -178.0416 0.6236 -179.4542 -179.9601 0.5307 -179.4994 0.1301 -179.8451 179.0147 -0.2121 -0.0543 -179.2812 -178.9695 0.1249 0.1081 179.2026 179.6012 0.2174 -1.1366 179.4797 0.5934 -179.8731 -179.9886 -0.4551 -0.33 179.9024 -179.4176 0.8148 -179.9382 -0.169 0.5182 -179.7127 179.8117 -0.1397 -0.1069 179.9417 -179.8856 0.1456 0.0405 -179.9282 -179.98 -0.0012 0.0514 -179.9698 179.9104 -0.0402 -0.118 179.9313 0.0603 -179.9178 -179.9899 0.0321 0.0716 -179.9795 -179.9607 -0.0118 -179.9517 0.0526 0.0227 -179.973 179.9493 -0.0223 -0.0275 180.0009 179.9804 -0.0255 -0.0159 179.9782 -179.9854 0.0028 0.0111 179.9993 -0.0012 -179.9954 179.9943 0.0001 0.0107 -179.9771 179.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 415.7456999999997 AuxInfo=1/0/N:29,21,22,19,20,25,26,27,28,14,16,12,18,17,23,24,11,15,13,1,9,10,8,7,3,4,5,6,2/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,26.1,27.1/rA:44ClSOO1O1ON2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s9;s2;s11;s7s12;s11;s1s13;s14s15;s8;s9;s17;s17;s18s19;s18s20;s10;s6;s23;s23;s24s25;s24s26;s6;s12;s14;s16;s19;s20;s21;s22;s25;s26;s27;s28;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.261929 0.000000 6.875705 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4.998711 4.245780 1.426232 2.302097 8.381130 6.990929 6.373182 9.208531 7.400983 8.752606 2.829195 0.000000 4.864499 7.859449 8.198262 9.207491 7.633528 9.803574 2.787902 2.527436 3.788621 4.177628 6.466734 5.129444 4.213903 7.078486 5.061362 6.450499 1.432000 2.451577 0.000000 6.466405 7.181901 7.523492 8.679702 6.499138 10.083298 3.574887 2.400027 3.708412 4.749027 6.311829 4.937738 4.695716 7.336562 5.978158 7.175390 1.422817 2.449250 2.472564 0.000000 6.112787 9.145636 9.446134 10.529796 8.801167 8.407301 4.181317 3.779293 2.535189 2.783809 7.825597 6.468894 5.606310 8.472143 6.443512 7.838803 2.448373 1.432768 1.396389 2.840095 0.000000 7.455057 8.577795 8.874366 10.078854 7.845038 8.724079 4.747751 3.701408 2.405676 3.577406 7.705064 6.324832 5.982923 8.695525 7.191575 8.451279 2.447874 1.422453 2.841101 1.403780 2.470624 0.000000 10.173312 13.069095 13.294081 14.519943 12.484515 4.219221 8.367303 7.788927 2.307000 1.418748 11.918665 10.535799 9.786007 12.651111 10.642322 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2.455026 1.425363 1.402839 2.834222 0.000000 11.988014 15.423204 15.626029 16.849138 14.897306 2.376044 10.534887 10.090008 4.759932 3.706921 14.185222 12.817974 11.960951 14.821283 12.685039 14.094988 8.688029 5.994537 7.749098 8.424101 6.366060 7.164828 2.455816 1.421331 2.838300 1.400077 2.470546 0.000000 15.304909 17.866623 18.042079 19.359725 17.092928 1.469363 13.449408 12.753287 7.088123 6.549627 16.883374 15.491940 14.853871 17.706944 15.766800 17.158202 11.338829 8.509781 10.707802 10.686327 9.323903 9.291518 5.140667 2.458394 4.300355 4.894800 2.898395 3.730854 0.000000 4.980293 2.972191 3.598083 4.455817 2.766449 14.270149 2.750721 2.436242 7.885681 8.749247 2.190895 1.095130 2.174318 3.476080 3.433221 3.939429 3.777189 6.506970 4.959702 4.261145 6.200433 5.664419 10.098386 12.881210 10.637378 11.106499 12.036092 12.452138 14.933371 0.000000 4.955207 2.924671 3.582559 2.666963 4.411414 17.961558 5.384935 6.078367 11.717311 12.330779 2.182713 3.458092 3.960120 1.093897 3.442831 2.191964 7.470929 10.291297 8.172376 8.374678 9.565970 9.746101 13.743510 16.572675 14.513860 14.518893 15.912417 15.914738 18.793832 4.368857 0.000000 2.871309 4.995002 5.496773 5.121531 6.226991 16.880791 4.617725 5.733645 10.950918 11.313872 3.408688 3.937420 3.462297 2.178138 2.171403 1.093132 6.919507 9.556774 7.183111 8.127925 8.546488 9.360197 12.726318 15.519751 13.691823 13.290999 15.054415 14.687154 17.863323 5.032359 2.538681 0.000000 3.936000 7.805132 8.152174 9.050195 7.792524 10.429401 2.488999 2.771409 4.705559 4.880901 6.235476 4.995293 3.849612 6.640351 4.423549 5.833738 2.177490 3.456083 1.094208 3.452098 2.179401 3.934807 6.284427 9.068055 7.325517 6.862445 8.653945 8.262267 11.425064 5.063069 7.724260 6.452176 0.000000 6.880586 6.562792 6.919332 8.085593 5.711968 10.885917 3.871559 2.566929 4.591338 5.723640 5.952411 4.646041 4.729076 7.116400 6.110382 7.167862 2.168134 3.452746 3.452968 1.094396 3.933958 2.186522 6.898184 9.527439 7.154368 8.121342 8.520310 9.348401 11.388505 3.788570 8.097078 8.186954 4.336587 0.000000 6.359948 10.037686 10.322666 11.377202 9.781316 7.902985 4.886821 4.696708 2.775458 2.479590 8.617032 7.297069 6.302626 9.141460 6.966281 8.376372 3.452980 2.175926 2.178780 3.933382 1.093832 3.449134 3.823536 6.554847 5.002230 4.319090 6.254180 5.718939 8.946371 7.131136 10.231691 8.982741 2.543386 5.027480 0.000000 8.506523 9.113391 9.388151 10.633940 8.228893 8.487512 5.721116 4.584825 2.569370 3.876571 8.421774 7.069656 6.881009 9.499661 8.147618 9.360473 3.451317 2.166672 3.934743 2.185799 3.450983 1.094171 4.757143 7.168120 4.739184 6.117042 6.059074 7.191059 8.890885 6.298254 10.522962 10.305217 5.028673 2.551569 4.333346 0.000000 11.125199 12.938343 13.156255 14.444041 12.122574 4.663017 8.845751 7.982783 2.499970 2.772975 12.062461 10.675445 10.193928 12.991932 11.260996 12.603455 6.605935 3.862447 6.282118 5.778035 5.028008 4.374258 2.172252 3.446421 1.094267 3.444266 2.179827 3.932252 4.978469 10.038096 14.061029 13.418843 7.203535 6.419862 5.104313 3.912618 0.000000 9.928615 13.833177 14.055805 15.201959 13.466514 4.552616 8.733606 8.468781 3.881772 2.572697 12.458791 11.127090 10.147749 12.977289 10.749315 12.157051 7.127250 4.741926 5.998507 7.163414 4.691205 6.103834 2.169234 3.440758 3.442388 1.094547 3.928376 2.178034 5.868658 10.890354 14.064747 12.684364 6.344595 8.193382 3.846905 6.448298 4.330877 0.000000 13.414172 15.443950 15.635057 16.951011 14.605229 2.779733 11.285808 10.470816 4.871957 4.682861 14.564940 13.176396 12.655625 15.473045 13.675018 15.037222 9.080013 6.287308 8.638986 8.286984 7.310342 6.883208 3.443966 2.196261 2.163789 3.928201 1.093980 3.464862 2.589065 12.546887 16.547415 15.817113 9.481218 8.911935 7.162004 6.380681 2.509028 5.022307 0.000000 12.464727 16.234754 16.432747 17.635034 15.773191 2.555864 11.227467 10.876782 5.731621 4.588824 14.926901 13.576767 12.648483 15.491544 13.285231 14.694001 9.496193 6.890767 8.462445 9.337451 7.109105 8.123645 3.458031 2.169249 3.931373 2.183783 3.450339 1.093512 4.023397 13.271391 16.581623 15.226626 8.872004 10.296020 6.350372 8.214937 5.025486 2.542348 4.354942 0.000000 7.886765 2.363852 1.001586 3.057694 3.032453 18.051283 6.701295 6.611548 11.751240 12.673602 3.667516 4.394718 5.653532 4.414264 6.157041 5.650889 7.873348 10.445175 9.020300 8.153292 10.227575 9.479329 13.972647 16.684252 14.397635 15.016471 15.763920 16.331037 18.618213 4.350470 4.344766 6.421637 9.040129 7.458959 11.137520 9.906131 13.712123 14.829151 16.174683 17.166081 0.000000 15.322017 17.634220 17.714612 19.161312 16.846376 2.134079 13.357467 12.609566 6.982678 6.561935 16.712815 15.324495 14.745398 17.579036 15.704442 17.082749 11.207910 8.398954 10.654213 10.487928 9.290858 9.092236 5.196596 2.784068 4.227490 5.129238 2.886782 4.102875 1.106316 14.727179 18.659607 17.819281 11.415830 11.141272 8.988348 8.628662 4.775911 6.139323 2.387806 4.522618 18.254903 0.000000 16.234486 18.939986 19.109280 20.429126 18.180678 2.049078 14.461783 13.797493 8.135976 7.529961 17.931557 16.540718 15.872779 18.731666 16.754423 18.151740 12.380115 9.551726 11.703852 11.760060 10.312964 10.368990 6.112181 3.325939 5.363101 5.704668 3.967520 4.424197 1.099149 15.999988 19.820913 18.833740 12.384590 12.476373 9.879249 9.985310 6.072841 6.601495 3.683497 4.473347 19.692918 1.804535 0.000000 15.304185 17.660287 17.929335 19.133255 16.816301 2.134049 13.359425 12.614863 6.986490 6.564736 16.729621 15.340295 14.749970 17.588197 15.701302 17.081931 11.212293 8.402653 10.655643 10.494669 9.291667 9.098873 5.198947 2.785310 4.229745 5.131105 2.888586 4.104203 1.106331 14.748702 18.669042 17.812790 11.415603 11.149734 8.986601 8.637447 4.778169 6.141234 2.389082 4.523513 18.489203 1.812012 1.804542 0.000000 0.3904307 0.0331338 0.0308089 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 22578 NPrTT= 115133 LenC2= 14237 LenP2D= 43213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.38D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 288 289 289 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2108.15668462238 -2107.74456281034 0.412121812041 -2106.47136177091 1.273201039429 -2106.73425598861 -0.262894217707 -2106.81541763744 -0.081161648823 -2108.83446171438 -2.019044076947 -2108.80754911410 0.026912600279 -2108.85627624780 -0.048727133693 -2108.86453139805 -0.008255150253 -2108.86495237853 -0.000420980483 -2108.86506425858 -0.000111880048 -2108.86508483687 -0.000020578284 -2108.86508908235 -0.000004245481 -2108.86535982730 -0.000270744951 -2108.86535486367 0.000004963633 -2108.86536108214 -0.000006218472 -2108.86536099913 0.000000083002 -2108.86536115772 -0.000000158585 -2108.86536116868 -0.000000010965 -2108.86536116922 -0.000000000538 -2108.86536116945 -0.000000000228 -2108.86536116942 0.000000000028 -2108.86536117 22 2.104076061463e+03 -1.034417764893e+04 3.437444351988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213618. IVT= 363374 IEndB= 363374 NGot= 2818572288 MDV= 1215494879 LenX= 1215494879 LenY= 1215381542 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31549433e+00 2.24103922e+00 -1.11328304e+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 42 43 44 17 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023019572 0.031379791 -0.002236288 -0.038780713 0.056683080 -0.032924605 0.002035623 -0.030774429 -0.080941132 0.150437756 0.045453323 0.063101024 -0.087181828 -0.120374788 0.063048434 -0.021543728 -0.028239836 0.001599383 0.010038672 0.000191053 -0.038439623 -0.005152718 0.001623135 0.036694669 0.006029338 0.003394010 0.037941704 -0.008564997 -0.004122479 -0.038227259 -0.029351456 0.039415623 -0.009751212 0.001746830 -0.011272386 -0.001293418 0.018690394 -0.003750727 -0.006481914 0.012285707 0.003950250 -0.002613715 0.020356035 -0.011533484 -0.001301410 0.007131380 0.003560039 -0.000487865 -0.029200512 -0.002914534 0.009430998 0.026559478 0.003450386 0.009643004 0.000087036 0.012058760 0.001278925 0.002127602 -0.011013362 0.002845410 -0.000797761 0.010139450 0.001488276 0.000965804 -0.009975493 0.002868715 -0.017795024 0.000340822 -0.009500358 0.004380572 0.012915252 -0.000710094 0.000058977 0.007683924 -0.002132383 -0.003390772 -0.012038252 -0.000907801 0.011937344 0.016982308 -0.001611872 -0.000946211 -0.015283666 0.000618946 -0.019708734 0.003927581 -0.000371418 -0.002013722 -0.005094740 0.001599399 0.006264941 -0.001576936 0.002210103 -0.000179537 0.004982627 0.000032993 0.003739306 0.004225391 -0.000702081 0.004302039 -0.003727404 0.000159404 -0.004274091 0.003445137 -0.000616260 -0.003455517 -0.004292311 -0.000042637 0.003829016 0.004387705 -0.000356151 0.004087788 -0.003725170 0.000218569 -0.006109264 0.001592559 0.000129593 -0.004396466 -0.003609739 0.000558697 0.004955916 0.001890744 -0.003156046 0.003629349 0.007760170 0.003498537 -0.003502100 -0.005345583 0.000347944 0.003687821 0.007232203 -0.004509185 0.150437756 0.025438524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2109.02498209650 -2109.02506593681 -0.000083840307 -2109.02506625880 -0.000000321998 -2109.02506680131 -0.000000542509 -2109.02506759987 -0.000000798560 -2109.02506766524 -0.000000065367 -2109.02506766802 -0.000000002781 -2109.02506766969 -0.000000001668 -2109.02506766991 -0.000000000224 -2109.02506766984 0.000000000072 -2109.02506766984 -0.000000000002 -2109.02506767 11 2.100909522600e+03 -1.014942809809e+04 3.343272871747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622213618. IVT= 363374 IEndB= 363374 NGot= 2818572288 MDV= 1215494879 LenX= 1215494879 LenY= 1215381542 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= 56616 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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22.626731 22.656283 22.688294 22.695929 22.742911 22.751292 22.754089 31.456759 31.485736 31.570860 31.588935 41.349587 41.404132 41.443679 41.531879 191.533357 217.721742 137.016873 121.098343 29.116238 29.119340 29.118355 29.118364 22.045223 22.045149 22.045425 22.045399 15.955546 15.957149 15.952625 15.953941 15.958194 15.954574 15.954352 15.955114 15.953124 15.954645 15.954566 15.954555 15.954372 15.954364 15.954695 15.954201 15.954417 15.954504 15.954270 21.398374 18.407923 20.478850 20.497501 20.498643 17.470547 17.476472 17.477186 2.583901 2.549708 2.080733 2.078187 2.776501 2.870193 1.765860 1.604287 1.604112 2.319258 1.826967 1.805991 2.148699 1.626960 1.773375 1.647811 1.796308 2.251477 2.141208 1.792681 1.619026 1.548518 1.487156 1.832204 1.820050 1.473923 1.370427 1.525382 1.826397 1.982362 1.585709 1.478625 1.770179 1.968625 1.455341 1.184064 1.361519 1.261885 2.469047 1.196674 1.332731 1.303940 1.268792 1.212781 1.210117 1.760735 1.819467 1.341256 1.818414 1.834782 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1.979730 2.173110 2.305233 2.367994 2.401916 2.258110 2.326679 2.346444 1.664880 1.906172 1.599670 2.390074 1.548248 2.678265 2.566822 2.742003 2.387761 2.337182 2.189571 2.272325 3.081518 2.431576 2.340972 2.619319 2.355942 2.355578 3.095218 2.193974 2.863137 2.909555 2.361841 2.208572 2.521307 2.265296 2.032403 2.864458 2.242081 2.545145 2.196902 2.963907 2.019393 2.543772 2.601306 2.507899 2.231889 2.470836 2.534717 2.757920 2.379884 2.581556 2.546500 2.818075 2.563373 2.526988 2.838197 2.966196 2.687255 2.799447 2.701625 2.834893 2.864136 2.834057 2.954898 2.872276 2.883037 2.885737 2.980745 2.810151 2.704367 2.814759 3.030014 2.499885 2.888131 3.024099 3.025163 2.773011 2.764587 3.319770 2.946027 2.837778 3.014324 2.771426 2.598057 2.669763 3.113110 2.696385 2.691615 2.850106 4.578652 2.796382 2.796146 4.843130 3.147208 3.919086 3.023770 2.944115 4.099877 4.131577 4.195853 4.776916 5.356622 13.806038 13.878323 13.877988 16.516873 16.582386 16.509378 29.710715 34.867792 57.408885 57.411390 57.414076 57.391163 57.408347 57.409202 57.410250 57.407532 57.407872 57.406364 57.393040 57.391898 57.398449 57.397345 57.398690 57.398513 57.385189 57.382445 57.382290 80.094223 80.092244 80.041337 80.040764 105.861182 105.855685 105.852967 105.841426 495.320339 561.954991 2.100909522600D+03 PT33390.199S Wed Aug 9 10:00:00 2017 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 42 43 44 Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.046172 1.179542 -0.578186 -0.535484 -0.520747 -0.235275 -0.061528 -0.062369 -0.079499 -0.085283 -0.191389 -0.361646 0.541034 -0.228315 -0.420138 -0.168957 0.363778 0.380576 -0.385799 -0.388773 -0.389214 -0.389824 0.360726 0.352224 -0.434155 -0.380020 -0.355186 -0.334525 -0.565281 0.292526 0.289004 0.270758 0.248436 0.246432 0.245183 0.246757 0.236353 0.241601 0.254733 0.256603 0.399708 0.223945 0.252105 0.223395 0.00000 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22400 0.97487 1.00980 1.09517 0.92106 1.79912 1.79577 1.79232 0.22730 0.22801 0.22819 0.88041 0.83292 0.79010 0.86096 0.82847 0.75645 0.74108 1.22731 0.97836 1.00460 1.16457 0.54513 1.79705 1.79597 1.79663 0.20804 0.21017 0.20876 0.71152 0.67371 0.69770 0.32870 0.50603 0.41404 1.13266 0.85919 0.96532 0.95955 1.26588 0.97403 1.09615 0.52495 0.32130 0.46846 1.13289 0.85885 0.98455 1.01182 0.88559 1.12962 1.24009 0.31773 0.44808 0.49272 1.13289 0.85884 0.98522 1.01249 1.09735 1.18781 0.96892 0.42517 0.47934 0.34955 1.13234 0.85935 0.94717 0.89976 1.01050 1.23487 1.18216 0.20875 0.41357 0.36201 1.15995 0.82996 0.90330 0.84924 0.95871 0.90498 0.97883 0.12418 0.21182 0.16809 1.15995 0.82996 0.90319 0.85137 0.98811 0.88237 0.97074 0.13406 0.21338 0.16929 1.15994 0.82998 0.90037 0.85467 0.94521 0.90663 0.99173 0.09519 0.24311 0.19248 1.15995 0.82996 0.90280 0.84814 0.95777 0.89194 0.98990 0.09457 0.23895 0.18956 1.17443 0.81385 0.75055 0.59340 0.90805 0.84065 0.83118 -0.07484 0.12485 0.06504 1.17435 0.81397 0.75564 0.57027 0.91595 0.82812 0.87574 -0.02020 0.19032 0.17443 1.17438 0.81393 0.76977 0.31666 0.85884 0.85195 0.87357 0.03181 0.04162 -0.05169 1.17439 0.81405 0.75792 0.55393 0.97144 0.80431 0.83461 0.19420 0.10757 0.03028 1.17451 0.81385 0.74799 0.72531 0.91565 0.80653 0.80647 0.08728 0.14203 0.08547 1.17438 0.81408 0.75627 0.51785 0.90088 0.83991 0.87595 -0.03845 0.18241 0.15880 1.17441 0.81401 0.77288 0.35803 0.84203 0.84387 0.89036 0.01889 0.11305 0.01508 1.17445 0.81398 0.77603 0.36464 0.85398 0.82668 0.88085 0.00799 0.11641 0.01888 1.17438 0.81403 0.75498 0.55977 0.92825 0.80783 0.87386 0.00148 0.19129 0.16255 1.17441 0.81403 0.75808 0.55551 0.93565 0.80116 0.86659 0.06353 0.19109 0.16017 1.17438 0.81404 0.75407 0.55572 0.93349 0.80800 0.87147 0.01828 0.18554 0.15455 1.17440 0.81404 0.75616 0.55305 0.92634 0.81109 0.87235 0.04801 0.20154 0.16982 1.17437 0.81405 0.76846 0.35276 0.84717 0.85073 0.89110 0.00976 0.12441 0.01677 1.17451 0.81401 0.78237 0.31919 0.76291 0.84601 0.90655 -0.02809 0.09842 -0.00006 1.17439 0.81402 0.75483 0.56331 0.92687 0.80196 0.87646 0.03742 0.18211 0.15660 1.17443 0.81403 0.75883 0.54846 0.92744 0.80060 0.87136 0.04429 0.20094 0.17080 1.17432 0.81412 0.74743 0.53330 0.92117 0.83718 0.87807 0.02020 0.22463 0.16182 1.17434 0.81413 0.75053 0.54324 0.92768 0.82795 0.87496 0.05973 0.19838 0.15572 1.17435 0.81431 0.74923 0.69166 0.89624 0.89989 0.83903 0.18787 0.15480 0.12967 0.49794 0.17497 0.50516 0.20273 0.50889 0.21932 0.50830 0.20774 0.51090 0.22810 0.50856 0.21190 0.51124 0.23133 0.50872 0.21353 0.51131 0.23099 0.51455 0.23927 0.51035 0.22976 0.47362 0.14283 0.51109 0.26000 0.51217 0.23527 0.51107 0.25993 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 42 43 44 Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.011232 0.990638 -0.567495 -0.501944 -0.497583 -0.250476 -0.089055 -0.102413 -0.119310 -0.103565 -0.027157 -0.278581 0.319150 -0.242707 -0.305091 -0.182075 0.157391 0.166116 -0.268429 -0.320234 -0.269548 -0.326803 0.150409 0.324173 -0.287981 -0.311179 -0.312240 -0.326663 -0.537050 0.327086 0.292107 0.271782 0.283965 0.261006 0.279546 0.257436 0.277752 0.257697 0.246176 0.259891 0.383555 0.228915 0.252560 0.228996 0.00000 -3.09574816e+00 -4.06108465e-01 -3.70112314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8686 -1.0322 -0.9407 7.9916 -138.1543 -175.8487 -185.4532 9.8291 -33.6451 -9.4055 28.3311 -9.3633 -18.9678 9.8291 -33.6451 -9.4055 -1108.0861 -132.9523 41.3494 -36.5992 -156.2755 -17.4273 -168.6482 -23.6591 33.1395 2.9609 -32911.9971 -1397.8818 -2105.6222 809.4624 -3226.0833 -274.3321 626.8469 -505.8209 673.3748 -6074.3620 -6945.9725 -549.0488 -310.0616 -4.8116 6.2235 0 -2109.0250677 2.825E-9 2.395E-5 21.0634921,-6.9614016,-14.1020905,7.3076869,-25.0143092,-6.9927776 C01 [X(C19H15Cl1N4O4S1)] -3.0957482 -0.4061085 -0.3701123 @ 0.000005091 0.000001278 0.000000484 -0.000072815 0.000076849 0.000113738 -0.000008465 -0.000066830 -0.000055854 -0.000015585 -0.000005795 -0.000002895 0.000065582 0.000014617 -0.000086675 -0.000003945 -0.000013150 -0.000016787 -0.000007490 0.000009668 0.000044574 0.000021298 -0.000007836 -0.000057498 0.000001133 -0.000058644 0.000021823 -0.000003742 0.000037546 -0.000006157 0.000050833 -0.000027183 0.000039848 0.000010397 0.000018338 -0.000015680 -0.000033672 -0.000043060 0.000010264 -0.000006315 0.000003518 0.000006548 -0.000007412 0.000011959 -0.000006925 -0.000008386 0.000015221 -0.000011787 0.000004968 0.000033112 0.000019495 0.000018252 0.000050115 -0.000024301 -0.000000881 -0.000011896 -0.000012601 -0.000005386 -0.000013124 0.000007887 -0.000017507 -0.000009087 0.000001866 0.000013046 -0.000019652 0.000013182 0.000012380 -0.000011981 -0.000005198 0.000004781 0.000001555 0.000017287 0.000012738 0.000011221 0.000005990 -0.000005185 0.000000976 -0.000002459 -0.000031170 0.000003452 -0.000011554 -0.000006966 -0.000002620 0.000001175 0.000026229 -0.000001732 0.000017331 -0.000005230 -0.000005171 -0.000000854 0.000000515 0.000001975 -0.000005443 0.000004208 -0.000000547 0.000001601 0.000002465 0.000005480 0.000002090 0.000002872 -0.000000749 -0.000002412 -0.000001338 0.000003511 -0.000001706 -0.000007042 0.000003435 -0.000000770 -0.000005685 -0.000006931 0.000000901 -0.000000548 0.000002274 0.000000662 0.000001864 -0.000004210 0.000004714 0.000000476 0.000000773 -0.000000750 0.000004414 0.000001570 0.000001852 -0.000001337 0.000000381 -0.000007562 -0.000004189 0.000002694 0.000001354 -0.000003251 -0.000001321 0.000001202 415.7456999999997 AuxInfo=1/0/N:29,21,22,19,20,25,26,27,28,14,16,12,18,17,23,24,11,15,13,1,9,10,8,7,3,4,5,6,2/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,26.1,27.1/rA:44ClSOO1O1ON2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s9;s2;s11;s7s12;s11;s1s13;s14s15;s8;s9;s17;s17;s18s19;s18s20;s10;s6;s23;s23;s24s25;s24s26;s6;s12;s14;s16;s19;s20;s21;s22;s25;s26;s27;s28;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000111957 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H15ClN4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.7456999999997 0 1 AuxInfo=1/0/N:29,21,22,19,20,25,26,27,28,14,16,12,18,17,23,24,11,15,13,1,9,10,8,7,3,4,5,6,2/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,26.1,27.1/rA:44ClSOO1O1ON2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s9;s2;s11;s7s12;s11;s1s13;s14s15;s8;s9;s17;s17;s18s19;s18s20;s10;s6;s23;s23;s24s25;s24s26;s6;s12;s14;s16;s19;s20;s21;s22;s25;s26;s27;s28;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27174.inp" -scrdir="/scratch/" chk=000111957-Freq.chk nprocshared=12 mem=21GB #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 000111957 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 35 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000108 0.000032 0.065951 0.025300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.124178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2596.2206655805 336 780 336 111 111 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 44 44 44 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 0 0 0 415.7456999999997 AuxInfo=1/0/N:29,21,22,19,20,25,26,27,28,14,16,12,18,17,23,24,11,15,13,1,9,10,8,7,3,4,5,6,2/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,26.1,27.1/rA:44ClSOO1O1ON2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s9;s2;s11;s7s12;s11;s1s13;s14s15;s8;s9;s17;s17;s18s19;s18s20;s10;s6;s23;s23;s24s25;s24s26;s6;s12;s14;s16;s19;s20;s21;s22;s25;s26;s27;s28;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.441785 0.000000 6.887236 1.859634 0.000000 7.132003 1.618630 2.828363 0.000000 7.188891 1.617115 2.828163 2.810539 0.000000 14.242452 17.232799 17.416737 18.700474 16.564763 0.000000 3.021415 5.332119 5.793338 6.564165 5.453162 12.582357 0.000000 4.332748 5.367463 5.811921 6.767081 5.117058 11.996687 1.312259 0.000000 8.625744 10.845336 11.099638 12.318592 10.203798 6.388814 6.416864 5.665186 0.000000 8.788829 11.721210 11.966003 13.156761 11.198124 5.631116 6.951543 6.406453 1.316717 0.000000 4.562843 1.879347 2.764560 2.866774 2.881420 16.130725 3.754224 4.137344 9.796771 10.526148 0.000000 4.119731 2.818525 3.502215 4.101311 3.169569 14.745029 2.514814 2.749587 8.405582 9.147964 1.391556 0.000000 2.806617 4.149480 4.702622 5.257574 4.574587 14.003050 1.426299 2.296302 7.797759 8.371951 2.418962 1.425967 0.000000 4.085379 2.817034 3.515482 3.125843 4.113299 16.868790 4.291110 5.011426 10.634739 11.237851 1.407731 2.477365 2.866591 0.000000 1.807158 4.635189 5.166328 5.392327 5.427185 14.827623 2.446547 3.598616 8.804092 9.224671 2.756006 2.444024 1.424354 2.439631 0.000000 2.763262 4.128089 4.694362 4.516373 5.255315 16.231839 3.757868 4.775727 10.165640 10.622052 2.406066 2.844414 2.479980 1.409711 1.410424 0.000000 5.074659 6.742123 7.113947 8.165869 6.355740 10.577004 2.302616 1.419980 4.252019 4.994887 5.556865 4.169146 3.592073 6.393469 4.748808 6.033984 0.000000 7.315358 9.475865 9.759381 10.935237 8.905083 7.769467 4.998711 4.245780 1.426233 2.302097 8.381130 6.990929 6.373181 9.208531 7.400983 8.752605 2.829195 0.000000 4.864500 7.859449 8.198261 9.207492 7.633528 9.803574 2.787902 2.527436 3.788621 4.177628 6.466734 5.129445 4.213903 7.078486 5.061362 6.450499 1.432000 2.451577 0.000000 6.466405 7.181901 7.523492 8.679702 6.499139 10.083298 3.574887 2.400028 3.708413 4.749027 6.311830 4.937738 4.695717 7.336562 5.978158 7.175390 1.422817 2.449249 2.472564 0.000000 6.112787 9.145636 9.446134 10.529796 8.801167 8.407301 4.181317 3.779294 2.535189 2.783809 7.825597 6.468895 5.606310 8.472142 6.443512 7.838803 2.448373 1.432768 1.396389 2.840094 0.000000 7.455057 8.577795 8.874366 10.078854 7.845038 8.724080 4.747751 3.701408 2.405676 3.577406 7.705064 6.324832 5.982923 8.695524 7.191575 8.451278 2.447874 1.422452 2.841101 1.403779 2.470623 0.000000 10.173312 13.069095 13.294080 14.519943 12.484515 4.219221 8.367303 7.788927 2.306999 1.418748 11.918665 10.535799 9.786007 12.651111 10.642322 12.040471 6.371208 3.596472 5.596172 5.994821 4.202534 4.712649 0.000000 12.908862 15.845631 16.040695 17.310788 15.193439 1.393025 11.195661 10.603690 5.004245 4.244347 14.737766 13.352062 12.615039 15.480254 13.454482 14.856518 9.184034 6.378296 8.420396 8.705518 7.024761 7.356308 2.829192 0.000000 11.256527 13.578989 13.792945 15.066958 12.850432 3.748911 9.199614 8.458605 2.796680 2.525887 12.585201 11.193658 10.589513 13.430754 11.562173 12.937025 7.047902 4.222601 6.508906 6.400134 5.161612 5.015863 1.425997 2.444532 0.000000 10.604563 14.074221 14.291197 15.487784 13.592354 3.668727 9.141572 8.726035 3.584990 2.405717 12.805701 11.443849 10.567304 13.425702 11.285043 12.694954 7.333848 4.707269 6.358172 7.154729 4.981339 5.957298 1.426068 2.438226 2.461114 0.000000 12.572601 14.973156 15.172154 16.463951 14.223155 2.493087 10.587509 9.860747 4.196994 3.786864 13.987950 12.596415 11.982771 14.828127 12.935270 14.316429 8.448973 5.621886 7.875458 7.792655 6.510134 6.401911 2.455025 1.425363 1.402839 2.834221 0.000000 11.988014 15.423203 15.626028 16.849138 14.897306 2.376045 10.534887 10.090008 4.759931 3.706921 14.185222 12.817974 11.960951 14.821283 12.685039 14.094987 8.688029 5.994538 7.749098 8.424101 6.366060 7.164828 2.455817 1.421331 2.838300 1.400077 2.470546 0.000000 15.304909 17.866622 18.042078 19.359724 17.092927 1.469363 13.449408 12.753288 7.088122 6.549626 16.883374 15.491940 14.853871 17.706944 15.766800 17.158201 11.338829 8.509781 10.707802 10.686326 9.323902 9.291517 5.140666 2.458394 4.300355 4.894800 2.898395 3.730854 0.000000 4.980293 2.972191 3.598083 4.455817 2.766450 14.270149 2.750720 2.436242 7.885681 8.749246 2.190895 1.095130 2.174319 3.476080 3.433221 3.939429 3.777189 6.506969 4.959702 4.261144 6.200433 5.664419 10.098385 12.881210 10.637377 11.106498 12.036091 12.452137 14.933371 0.000000 4.955207 2.924672 3.582558 2.666964 4.411414 17.961558 5.384935 6.078367 11.717311 12.330778 2.182713 3.458091 3.960120 1.093897 3.442831 2.191963 7.470929 10.291296 8.172376 8.374678 9.565970 9.746100 13.743510 16.572674 14.513859 14.518893 15.912416 15.914737 18.793831 4.368857 0.000000 2.871309 4.995002 5.496772 5.121531 6.226991 16.880792 4.617726 5.733645 10.950918 11.313872 3.408689 3.937421 3.462297 2.178139 2.171403 1.093133 6.919507 9.556774 7.183111 8.127926 8.546488 9.360197 12.726318 15.519751 13.691823 13.290999 15.054414 14.687155 17.863323 5.032360 2.538681 0.000000 3.935999 7.805132 8.152174 9.050195 7.792524 10.429402 2.488999 2.771409 4.705560 4.880901 6.235477 4.995294 3.849612 6.640351 4.423549 5.833738 2.177491 3.456083 1.094208 3.452099 2.179401 3.934808 6.284427 9.068055 7.325517 6.862445 8.653945 8.262267 11.425064 5.063069 7.724260 6.452176 0.000000 6.880587 6.562792 6.919332 8.085594 5.711968 10.885917 3.871560 2.566930 4.591338 5.723641 5.952411 4.646041 4.729076 7.116400 6.110382 7.167862 2.168134 3.452746 3.452968 1.094397 3.933958 2.186521 6.898184 9.527438 7.154368 8.121342 8.520310 9.348401 11.388505 3.788570 8.097078 8.186955 4.336587 0.000000 6.359949 10.037687 10.322666 11.377202 9.781316 7.902985 4.886821 4.696709 2.775458 2.479590 8.617033 7.297070 6.302626 9.141460 6.966281 8.376372 3.452981 2.175926 2.178780 3.933382 1.093832 3.449134 3.823536 6.554846 5.002230 4.319090 6.254179 5.718939 8.946371 7.131136 10.231691 8.982742 2.543386 5.027480 0.000000 8.506523 9.113391 9.388151 10.633940 8.228893 8.487512 5.721116 4.584825 2.569370 3.876572 8.421774 7.069657 6.881009 9.499660 8.147618 9.360472 3.451317 2.166672 3.934743 2.185799 3.450983 1.094171 4.757143 7.168120 4.739184 6.117041 6.059074 7.191060 8.890885 6.298254 10.522962 10.305217 5.028674 2.551569 4.333346 0.000000 11.125199 12.938342 13.156254 14.444041 12.122574 4.663017 8.845751 7.982783 2.499969 2.772975 12.062461 10.675445 10.193927 12.991932 11.260995 12.603455 6.605935 3.862447 6.282117 5.778034 5.028007 4.374258 2.172251 3.446421 1.094267 3.444266 2.179828 3.932252 4.978469 10.038095 14.061028 13.418843 7.203535 6.419861 5.104312 3.912618 0.000000 9.928615 13.833177 14.055804 15.201960 13.466514 4.552616 8.733607 8.468781 3.881772 2.572697 12.458791 11.127091 10.147749 12.977288 10.749315 12.157050 7.127251 4.741926 5.998507 7.163413 4.691205 6.103834 2.169235 3.440758 3.442388 1.094547 3.928376 2.178034 5.868658 10.890354 14.064746 12.684364 6.344595 8.193382 3.846905 6.448298 4.330877 0.000000 13.414172 15.443950 15.635057 16.951012 14.605229 2.779733 11.285808 10.470816 4.871957 4.682861 14.564940 13.176397 12.655625 15.473045 13.675018 15.037221 9.080013 6.287309 8.638986 8.286984 7.310342 6.883208 3.443966 2.196262 2.163789 3.928201 1.093981 3.464862 2.589064 12.546887 16.547414 15.817113 9.481218 8.911935 7.162004 6.380681 2.509029 5.022308 0.000000 12.464728 16.234754 16.432747 17.635035 15.773191 2.555864 11.227468 10.876783 5.731621 4.588824 14.926902 13.576768 12.648483 15.491544 13.285231 14.694001 9.496194 6.890768 8.462445 9.337451 7.109105 8.123645 3.458032 2.169249 3.931374 2.183783 3.450339 1.093512 4.023397 13.271391 16.581623 15.226626 8.872004 10.296021 6.350372 8.214938 5.025487 2.542348 4.354943 0.000000 7.886765 2.363851 1.001586 3.057693 3.032452 18.051283 6.701294 6.611547 11.751240 12.673602 3.667515 4.394717 5.653532 4.414263 6.157040 5.650888 7.873348 10.445174 9.020300 8.153292 10.227575 9.479329 13.972646 16.684252 14.397634 15.016470 15.763919 16.331037 18.618212 4.350470 4.344765 6.421636 9.040129 7.458958 11.137520 9.906131 13.712122 14.829151 16.174683 17.166082 0.000000 15.322017 17.634220 17.714611 19.161312 16.846376 2.134079 13.357467 12.609566 6.982677 6.561934 16.712815 15.324495 14.745397 17.579035 15.704442 17.082748 11.207910 8.398954 10.654213 10.487928 9.290858 9.092236 5.196596 2.784068 4.227491 5.129238 2.886782 4.102875 1.106316 14.727179 18.659607 17.819281 11.415830 11.141272 8.988348 8.628662 4.775911 6.139323 2.387806 4.522618 18.254903 0.000000 16.234486 18.939985 19.109280 20.429126 18.180678 2.049078 14.461783 13.797493 8.135975 7.529961 17.931557 16.540718 15.872779 18.731666 16.754422 18.151739 12.380115 9.551726 11.703852 11.760060 10.312964 10.368990 6.112181 3.325939 5.363101 5.704668 3.967520 4.424197 1.099150 15.999987 19.820913 18.833740 12.384589 12.476373 9.879248 9.985310 6.072842 6.601494 3.683497 4.473347 19.692917 1.804535 0.000000 15.304185 17.660287 17.929335 19.133255 16.816301 2.134049 13.359425 12.614864 6.986490 6.564736 16.729621 15.340295 14.749970 17.588196 15.701302 17.081931 11.212293 8.402654 10.655643 10.494669 9.291667 9.098874 5.198947 2.785310 4.229745 5.131105 2.888587 4.104203 1.106331 14.748702 18.669042 17.812791 11.415603 11.149734 8.986601 8.637447 4.778170 6.141234 2.389082 4.523512 18.489203 1.812012 1.804542 0.000000 C19H15ClN4O4S 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 0 0 0 415.7456999999997 AuxInfo=1/0/N:29,21,22,19,20,25,26,27,28,14,16,12,18,17,23,24,11,15,13,1,9,10,8,7,3,4,5,6,2/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,26.1,27.1/rA:44ClSOO1O1ON2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s9;s2;s11;s7s12;s11;s1s13;s14s15;s8;s9;s17;s17;s18s19;s18s20;s10;s6;s23;s23;s24s25;s24s26;s6;s12;s14;s16;s19;s20;s21;s22;s25;s26;s27;s28;s3;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3904307 0.0331338 0.0308089 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= 22578 NPrTT= 115133 LenC2= 14237 LenP2D= 43213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.38D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 288 292 292 292 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2108.30940130250 -2107.52855606061 0.780845241899 -2103.94237502166 3.586181038942 -2108.50348363210 -4.561108610432 -2108.73779259363 -0.234308961534 -2108.93787960378 -0.200087010146 -2108.99797989585 -0.060100292077 -2109.01509828514 -0.017118389287 -2109.02218775534 -0.007089470202 -2109.02450166103 -0.002313905683 -2109.02480851226 -0.000306851236 -2109.02482761705 -0.000019104789 -2109.02483501071 -0.000007393661 -2109.02510514045 -0.000270129736 -2109.02509136456 0.000013775886 -2109.02510611015 -0.000014745584 -2109.02510640136 -0.000000291211 -2109.02510656058 -0.000000159222 -2109.02510663916 -0.000000078586 -2109.02510664900 -0.000000009837 -2109.02510665007 -0.000000001073 -2109.02510665019 -0.000000000113 -2109.02510665025 -0.000000000065 -2109.02510665 23 2.100909465323e+03 -1.014942818309e+04 3.343272945539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622214166. IVT= 363922 IEndB= 363922 NGot= 2818572288 MDV= 1215494331 LenX= 1215494331 LenY= 1215380994 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= 56616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621863764. 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 7.29D+03 7.93D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.75D+03 8.22D+00. 132 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 5.28D+00 2.40D-01. 132 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 8.40D-03 1.19D-02. 118 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 2.95D-06 1.15D-04. 32 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 3.45D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 4.07D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 681 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 495.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1057.692 -25.515 300.436 3.092 4.906 128.925 2169.865 -92.576 677.058 21.995 30.438 246.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5009.500S Wed Aug 9 10:10:10 2017 -100.72256 -88.32462 -18.82040 -18.80656 -18.78942 -18.78906 -14.06009 -14.05782 -14.04918 -14.04440 -9.99889 -9.99348 -9.98228 -9.97859 -9.97114 -9.95780 -9.95593 -9.95574 -9.95342 -9.95258 -9.94819 -9.93210 -9.92950 -9.92891 -9.92883 -9.92583 -9.92566 -9.92500 -9.92366 -9.20138 -7.91514 -7.02748 -7.01366 -7.01245 -5.93473 -5.93384 -5.93226 -1.00776 -0.99618 -0.96371 -0.94883 -0.92210 -0.90502 -0.84649 -0.81188 -0.79749 -0.79702 -0.76447 -0.73487 -0.72279 -0.70560 -0.70104 -0.69885 -0.67662 -0.65179 -0.64197 -0.61450 -0.58852 -0.57484 -0.57378 -0.55765 -0.54015 -0.52399 -0.50417 -0.50078 -0.48470 -0.48096 -0.47416 -0.45867 -0.45079 -0.44709 -0.43618 -0.43520 -0.42510 -0.41814 -0.41565 -0.40860 -0.40675 -0.40188 -0.39765 -0.39373 -0.39143 -0.38628 -0.38097 -0.37285 -0.37185 -0.36231 -0.35698 -0.35612 -0.34772 -0.33738 -0.33126 -0.32127 -0.32027 -0.31367 -0.30150 -0.29875 -0.29022 -0.28392 -0.27982 -0.27273 -0.27034 -0.26269 -0.25548 -0.25177 -0.25068 -0.24914 -0.23667 -0.20579 -0.20002 -0.18947 -0.14799 -0.12592 -0.11413 -0.09337 -0.06183 -0.05763 -0.05345 -0.04118 -0.03104 -0.02687 -0.00973 -0.00278 0.00864 0.02259 0.04629 0.07153 0.07364 0.08082 0.08906 0.09167 0.09960 0.10233 0.12629 0.12933 0.13265 0.13578 0.13847 0.14309 0.14510 0.15062 0.15078 0.15121 0.15714 0.16429 0.17156 0.17951 0.18319 0.19019 0.19108 0.19909 0.20101 0.21248 0.22127 0.22803 0.23509 0.24553 0.25186 0.25977 0.26435 0.26674 0.27386 0.27677 0.28097 0.28437 0.29076 0.30216 0.30583 0.31081 0.31543 0.31810 0.31837 0.32629 0.32847 0.33208 0.33472 0.33795 0.34357 0.34568 0.34663 0.34767 0.35404 0.35917 0.36246 0.36575 0.37173 0.37262 0.37437 0.37643 0.38198 0.38626 0.38906 0.39192 0.39345 0.39784 0.40161 0.40857 0.41100 0.41403 0.41628 0.41868 0.42120 0.42788 0.44492 0.44828 0.45565 0.46409 0.46481 0.47416 0.48018 0.48868 0.49446 0.51581 0.51890 0.54386 0.54929 0.56305 0.56801 0.57570 0.58142 0.58546 0.58968 0.59199 0.59476 0.60015 0.60334 0.60434 0.60729 0.61771 0.63346 0.63970 0.64508 0.64615 0.65433 0.65984 0.66627 0.67610 0.69665 0.69784 0.69910 0.71260 0.72570 0.73766 0.74777 0.75449 0.76080 0.76896 0.77439 0.78999 0.80252 0.81757 0.82655 0.84425 0.86011 0.87451 0.88875 0.90568 0.91260 0.91638 0.92642 0.94923 0.95219 0.95559 0.96656 0.96965 0.97332 0.98845 1.00235 1.02709 1.02798 1.03659 1.03760 1.04969 1.06135 1.06556 1.07767 1.10096 1.12810 1.13929 1.14927 1.16027 1.17243 1.19698 1.23366 1.26447 1.28637 1.29246 1.31328 1.33073 1.37771 1.41042 1.43478 1.45632 1.46306 1.50023 1.51417 1.57313 1.58681 1.76881 5.00292 5.04498 5.07875 5.86037 5.89509 5.90482 7.30097 8.81923 22.23162 22.24829 22.26499 22.49154 22.49981 22.51573 22.54020 22.54550 22.55097 22.55634 22.60484 22.60895 22.62673 22.65628 22.68830 22.69593 22.74291 22.75129 22.75409 31.45676 31.48574 31.57086 31.58894 41.34958 41.40413 41.44368 41.53189 191.53336 217.72174 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 42 43 44 Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.011215 0.990488 -0.567460 -0.501923 -0.497548 -0.250547 -0.089015 -0.102392 -0.119350 -0.103607 -0.027105 -0.278573 0.319090 -0.242719 -0.304982 -0.182215 0.157318 0.166214 -0.268336 -0.320250 -0.269556 -0.326835 0.150479 0.324511 -0.288045 -0.311209 -0.312424 -0.326609 -0.537016 0.327099 0.292147 0.271810 0.283937 0.260993 0.279526 0.257450 0.277741 0.257709 0.246139 0.259874 0.383560 0.228891 0.252551 0.228974 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 25 26 27 28 29 Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C 0.011215 0.990488 -0.183899 -0.501923 -0.497548 -0.250547 -0.089015 -0.102392 -0.119350 -0.103607 -0.027105 0.048526 0.319090 0.049428 -0.304982 0.089594 0.157318 0.166214 0.015601 -0.059257 0.009970 -0.069385 0.150479 0.324511 -0.010304 -0.053500 -0.066285 -0.066735 0.173400 0.00000 3.10142743e+00 -3.09455240e-02 5.15228800e-01 1.05769211e+03 -2.55148872e+01 3.00435962e+02 3.09231240e+00 4.90582446e+00 1.28925245e+02 -2.0324 -0.0016 -0.0002 0.0014 2.2011 3.5503 9.2230 14.3944 22.5434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6467 14.3575 22.5420 28.6865 37.2912 51.4338 53.1425 67.9635 85.8276 87.8435 112.5692 131.6547 135.9570 150.8988 164.2322 169.7506 193.1579 196.7129 215.1429 227.9630 233.2437 241.4382 257.1190 278.6572 286.9731 302.7472 342.5189 351.3612 361.2483 384.7035 389.4523 393.9258 423.3471 431.1027 449.6326 461.6733 467.6161 496.7505 516.2668 527.8079 536.3892 555.8368 565.8186 577.1905 604.2963 621.7616 634.7121 637.9747 700.1048 732.6766 740.8124 746.5788 764.4064 812.1862 817.6093 826.2894 830.0586 845.2028 846.7155 849.1367 883.7457 897.9804 898.5478 944.8738 964.7019 968.9535 973.6208 977.9379 980.1504 986.7996 990.0418 990.6315 1014.9154 1023.3193 1045.6893 1057.7918 1100.7330 1105.7995 1111.0881 1120.4243 1132.1971 1147.2695 1156.0957 1161.9894 1181.7636 1214.8552 1228.9069 1241.4246 1260.1969 1286.4137 1291.0911 1309.7716 1345.2084 1357.4607 1375.2514 1389.0235 1405.1164 1432.5517 1435.2465 1440.3707 1443.0186 1465.1312 1469.7490 1470.0121 1485.8657 1544.9562 1558.5008 1564.7352 1591.2181 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1.0875 1.0893 1.0960 1.0967 1.0975 1.0975 1.0976 1.0661 0.0002 0.0006 0.0025 0.0045 0.0033 0.0094 0.0124 0.0253 0.0253 0.0278 0.0322 0.0680 0.0936 0.1246 0.0797 0.0320 0.0501 0.1160 0.1896 0.2243 0.0559 0.1602 0.2739 0.1977 0.2184 0.4026 0.6560 0.5722 0.4212 1.1781 0.3587 0.5960 0.3449 0.4381 0.6702 0.8852 0.4528 1.0863 0.4221 0.9225 1.2411 0.5639 1.1499 1.3591 1.1229 1.6246 1.6837 1.7510 2.0242 1.2502 1.2855 1.8755 1.3819 2.4797 0.4971 0.7610 1.3121 3.3445 0.5450 0.6713 0.7576 3.8200 3.2600 0.7698 0.9655 2.4576 0.7574 4.7629 0.7611 0.7865 1.4914 1.5123 0.8103 3.6941 0.8279 1.0645 0.9777 0.9181 0.9153 1.5297 1.3230 0.9808 1.1168 1.4702 1.5858 1.8220 2.3135 2.1018 4.3080 1.3107 1.3502 5.9119 7.0134 5.7092 6.3764 7.2698 8.5639 2.9564 1.6812 4.3375 4.3329 2.9924 1.3924 1.3737 3.1119 9.2937 10.5418 11.0992 13.1214 9.7018 9.6796 5.3719 6.1135 6.3723 6.3684 6.4006 6.3819 6.3905 6.3896 6.4265 6.4999 6.5142 6.5296 6.5376 6.5494 7.6120 0.3983 1.1742 0.2299 1.4117 0.2051 0.1506 0.9657 0.8485 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