Gaussian 09 GINC-KIMIK2030 CBGUSER 000205681 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.16536099999985 0 1 AuxInfo=1/0/N:15,14,12,16,17,10,11,8,9,13,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(13,14)/CRV:1.3,10.3,16.4,17.1/rA:40S1P4OOOCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;;s6;s6;s7s8;s7s9;s6;s7;s13;s13;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28712.inp" -scrdir="/scratch/" chk=000205681.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205681 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 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 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 (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 1 2 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 2 3 4 5 6 16 17 8 9 12 10 11 13 18 10 19 20 11 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 36 37 38 39 40 1.9138 1.619 1.6476 1.6497 1.4805 1.4503 1.4478 1.5431 1.5347 1.5276 1.5418 1.5419 1.5185 1.1183 1.5317 1.1091 1.1054 1.5312 1.1107 1.109 1.1107 1.1047 1.1056 1.1123 1.1007 1.0973 1.0948 1.4984 1.3352 1.0983 1.0982 1.0977 1.0774 1.0804 1.0974 1.1003 1.0985 1.0968 1.1006 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 1 1 1 3 3 4 2 2 2 3 3 3 8 8 9 10 10 10 11 11 13 6 6 6 10 10 19 6 6 6 11 11 21 7 7 7 8 8 23 7 7 7 9 9 25 6 6 6 27 27 28 7 7 14 13 13 13 30 30 31 13 13 33 4 4 4 35 35 36 5 5 5 38 38 39 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 16 17 8 9 12 9 12 12 11 13 18 13 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.8864 116.6258 115.6938 101.4687 100.4279 99.4732 124.7019 114.9158 115.3363 99.6046 113.9059 106.8201 112.5043 111.5592 111.7575 109.7868 110.4783 108.1825 110.7612 108.1338 109.4276 112.007 108.9481 109.2862 109.2675 110.623 106.5454 113.3596 107.6912 111.9854 109.3314 110.0197 103.9751 111.2295 109.7311 110.2099 109.0977 110.1668 106.2765 111.1805 110.0732 109.7359 109.8329 110.4198 105.4448 112.7406 111.2849 111.7412 106.5625 106.7529 107.4256 115.0422 122.8504 122.1072 111.1884 111.2298 112.4858 107.5759 107.0448 107.0523 123.7748 123.3254 112.8999 110.8919 101.9551 111.4998 110.0105 112.012 110.0262 110.868 101.9918 111.5882 109.9307 112.0677 109.9418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 3 3 3 9 9 9 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 8 8 8 9 9 9 11 11 11 13 13 13 18 18 18 10 10 10 13 13 13 18 18 18 10 10 11 11 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 15 15 15 7 7 14 14 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 6 6 6 16 16 16 17 17 17 8 9 12 35 36 37 38 39 40 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 14 15 14 15 14 15 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 30 31 32 30 31 32 33 34 33 34 -39.4627 90.6304 -167.3586 -53.1596 174.7379 71.9647 -52.6213 77.9799 -178.3887 -162.6901 -42.7146 81.1742 -63.6574 179.2639 61.901 -64.6585 178.3456 61.0213 71.0551 -49.9462 -165.9944 -49.9411 -170.9424 73.0094 -176.4613 62.5374 -53.5109 -63.266 175.6529 61.9405 49.1415 -71.9396 174.348 175.5552 54.4741 -59.2383 -78.2791 41.3911 161.481 173.8509 -66.4789 53.611 46.9236 166.5937 -73.3163 -58.7855 62.0264 178.7266 178.77 -60.4181 56.2821 59.0097 179.8216 -63.4782 57.2124 179.1492 -65.2357 179.489 -58.5743 57.0408 -60.6131 61.3237 176.9388 -116.9379 62.9207 121.1901 -58.9513 2.0695 -178.0719 55.3152 -65.8683 177.828 176.1318 54.9483 -61.3554 -66.8755 171.9411 55.6373 -53.0779 -175.1542 68.974 67.0751 -55.0012 -170.873 -179.3336 58.5901 -57.2816 -60.7285 59.1412 179.2257 119.4117 -120.7185 -0.6341 -179.849 0.1648 -0.0003 -179.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59077 LenC2= 11165 LenP2D= 34615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.46D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00296 0.00345 0.00490 0.00537 0.00630 0.00810 0.00898 0.01440 0.01527 0.01723 0.01814 0.02245 0.02343 0.02834 0.02975 0.03347 0.03779 0.03812 0.03879 0.04218 0.04742 0.04881 0.05037 0.05273 0.05449 0.05561 0.05743 0.06045 0.06678 0.07081 0.07115 0.07284 0.08083 0.08136 0.08432 0.08611 0.08746 0.09078 0.09546 0.10078 0.10169 0.10688 0.10697 0.12055 0.12198 0.13076 0.13387 0.14912 0.15498 0.15765 0.15922 0.15991 0.15995 0.16005 0.16011 0.16029 0.16063 0.16087 0.16123 0.16188 0.16287 0.16356 0.16548 0.16776 0.18258 0.19198 0.20040 0.21022 0.22522 0.24585 0.25019 0.26079 0.26990 0.27341 0.27972 0.28352 0.28972 0.29177 0.29678 0.30179 0.30936 0.31274 0.31858 0.32438 0.32547 0.32615 0.32693 0.32720 0.32876 0.33114 0.33126 0.33300 0.33631 0.33674 0.33732 0.33829 0.33866 0.33903 0.33921 0.33973 0.33999 0.34037 0.34132 0.34375 0.36078 0.36392 0.38184 0.39523 0.41022 0.42642 0.44583 0.51923 0.59603 RFO step: Lambda=-9.65885287D-08. 1 2 3 0.00197788 0.00000214 0.00000000 0.00000134 0.00000014 0.00000014 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 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 A73 A74 A75 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 D97 3.92353 3.23201 3.26170 3.26874 2.88878 2.80103 2.79443 2.92314 2.92323 2.90607 2.94734 2.92280 2.89416 2.10806 2.91500 2.08984 2.09661 2.92135 2.09672 2.09346 2.08930 2.09105 2.09170 2.08810 2.08462 2.08721 2.08909 2.87454 2.57041 2.09441 2.09307 2.08524 2.07247 2.06883 2.08532 2.07862 2.08960 2.08721 2.07874 2.09015 2.12860 2.03787 2.01890 1.75575 1.73596 1.71802 2.20810 2.05496 2.06496 1.77253 1.93060 1.89581 1.94480 1.94610 1.96430 1.89588 1.94100 1.86533 2.00351 1.88186 1.87035 1.98023 1.89288 1.86980 1.92877 1.91651 1.87166 1.98651 1.86134 1.91076 1.91299 1.93123 1.85520 1.94278 1.89664 1.93158 1.91177 1.90553 1.87418 1.94651 1.92023 1.91739 1.90671 1.90056 1.87076 1.94583 1.92575 1.91377 1.89614 1.89202 1.88912 2.01392 2.15434 2.11490 1.93240 1.94633 1.95021 1.86131 1.88689 1.88319 2.11584 2.13473 2.03262 1.92054 1.82705 1.93303 1.92842 1.92635 1.92638 1.92483 1.82849 1.93592 1.92318 1.92472 1.92476 -0.63038 1.65680 -2.87208 -0.82690 3.11365 1.34472 -0.86628 1.44621 -3.05133 -2.96767 -0.90151 1.26252 -1.24205 2.96883 0.89263 -1.23951 2.97458 0.89799 1.20539 -0.94474 -2.95978 -0.85055 -3.00068 1.26747 -3.06152 1.07153 -0.94351 -1.11614 3.05543 1.05515 0.84187 -1.26974 3.01317 3.04286 0.93125 -1.06903 -1.16948 0.93912 3.01831 -3.10856 -0.99995 1.07923 0.97434 3.08295 -1.12105 -1.02139 1.08543 3.13933 3.04064 -1.13572 0.91818 1.00475 3.11156 -1.11772 1.01139 3.13006 -1.09759 -3.08688 -0.96821 1.08733 -1.00406 1.11461 -3.11303 -1.33764 1.79594 2.78442 -0.36519 0.69519 -2.45442 0.96167 -1.13624 3.09922 3.09196 0.99405 -1.05368 -1.12996 3.05531 1.00759 -0.94721 -3.07372 1.17157 1.13528 -0.99122 -3.02912 -3.10746 1.04922 -0.98868 -1.08414 0.98538 3.09468 2.06528 -2.14839 -0.03909 -3.12219 0.02002 0.01094 -3.13004 -0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 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0.00010 0.00014 0.00003 0.00004 0.00023 0.00012 0.00013 0.00024 0.00036 0.00035 0.00031 0.00043 0.00041 0.00027 0.00038 0.00037 0.00013 0.00015 0.00014 0.00009 0.00011 0.00010 -0.00014 -0.00024 -0.00010 -0.00020 -0.00012 -0.00011 -0.00006 -0.00023 0.00056 0.00013 0.00002 -0.00014 -0.00025 -0.00007 -0.00012 0.00008 -0.00003 0.00004 0.00001 -0.00001 0.00004 -0.00012 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00007 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00002 0.00002 -0.00014 -0.00003 -0.00013 0.00016 0.00005 0.00018 -0.00035 -0.00022 0.00007 -0.00025 0.00019 -0.00028 0.00014 0.00013 0.00004 -0.00019 0.00056 -0.00014 -0.00017 0.00016 -0.00022 0.00008 -0.00010 0.00009 -0.00004 0.00004 -0.00008 0.00017 -0.00006 0.00012 -0.00007 -0.00009 -0.00009 -0.00006 0.00009 0.00005 0.00002 -0.00004 -0.00006 0.00016 0.00006 -0.00026 -0.00004 0.00012 -0.00004 -0.00013 0.00010 0.00005 0.00012 -0.00021 0.00007 0.00007 0.00012 -0.00018 -0.00009 0.00021 -0.00004 0.00000 -0.00007 -0.00002 0.00005 0.00007 -0.00012 -0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00002 -0.00021 0.00015 0.00003 0.00012 0.00009 -0.00018 -0.00256 -0.00257 -0.00233 0.00073 0.00081 0.00068 0.00195 0.00171 0.00192 0.00077 0.00088 0.00086 0.00078 0.00083 0.00083 -0.00362 -0.00375 -0.00363 0.00052 0.00060 0.00069 0.00038 0.00045 0.00055 0.00012 0.00019 0.00028 -0.00058 -0.00056 -0.00048 -0.00070 -0.00068 -0.00060 -0.00038 -0.00036 -0.00028 0.00118 0.00131 0.00149 0.00157 0.00170 0.00188 0.00125 0.00138 0.00156 -0.00025 -0.00020 -0.00019 -0.00029 -0.00024 -0.00023 -0.00023 -0.00019 -0.00017 0.00001 0.00010 -0.00007 0.00047 0.00056 0.00039 0.00019 0.00028 0.00011 0.00211 0.00272 0.00204 0.00265 0.00210 0.00271 0.00016 0.00007 0.00015 0.00005 -0.00004 0.00004 -0.00005 -0.00014 -0.00006 0.00045 0.00031 0.00031 0.00044 0.00030 0.00030 0.00024 0.00009 0.00009 -0.00002 0.00006 0.00015 -0.00062 -0.00054 -0.00045 -0.00056 -0.00047 0.00009 0.00017 3.92341 3.23190 3.26165 3.26851 2.88934 2.80116 2.79446 2.92300 2.92298 2.90600 2.94721 2.92288 2.89413 2.10810 2.91501 2.08983 2.09665 2.92123 2.09673 2.09345 2.08933 2.09106 2.09171 2.08812 2.08465 2.08717 2.08909 2.87454 2.57040 2.09444 2.09300 2.08524 2.07244 2.06882 2.08530 2.07863 2.08957 2.08715 2.07875 2.09017 2.12845 2.03784 2.01876 1.75591 1.73602 1.71820 2.20775 2.05473 2.06502 1.77228 1.93080 1.89552 1.94493 1.94623 1.96434 1.89569 1.94155 1.86519 2.00334 1.88202 1.87012 1.98031 1.89278 1.86989 1.92873 1.91655 1.87158 1.98668 1.86128 1.91089 1.91293 1.93113 1.85511 1.94272 1.89674 1.93163 1.91179 1.90549 1.87412 1.94667 1.92029 1.91713 1.90667 1.90068 1.87072 1.94570 1.92584 1.91382 1.89626 1.89181 1.88918 2.01399 2.15446 2.11472 1.93231 1.94654 1.95017 1.86131 1.88683 1.88317 2.11589 2.13479 2.03250 1.92053 1.82705 1.93299 1.92838 1.92642 1.92640 1.92462 1.82864 1.93594 1.92330 1.92481 1.92458 -0.63294 1.65423 -2.87441 -0.82617 3.11446 1.34540 -0.86433 1.44792 -3.04941 -2.96689 -0.90063 1.26339 -1.24127 2.96965 0.89346 -1.24313 2.97084 0.89436 1.20592 -0.94414 -2.95908 -0.85017 -3.00022 1.26802 -3.06141 1.07173 -0.94322 -1.11672 3.05487 1.05467 0.84117 -1.27042 3.01257 3.04248 0.93088 -1.06932 -1.16830 0.94044 3.01980 -3.10699 -0.99825 1.08111 0.97559 3.08433 -1.11949 -1.02164 1.08523 3.13914 3.04036 -1.13596 0.91795 1.00451 3.11138 -1.11789 1.01139 3.13016 -1.09766 -3.08641 -0.96765 1.08772 -1.00387 1.11489 -3.11293 -1.33553 1.79865 2.78646 -0.36254 0.69729 -2.45171 0.96182 -1.13618 3.09937 3.09201 0.99401 -1.05363 -1.13001 3.05518 1.00753 -0.94676 -3.07341 1.17188 1.13573 -0.99092 -3.02882 -3.10723 1.04931 -0.98859 -1.08416 0.98544 3.09483 2.06466 -2.14893 -0.03954 -3.12274 0.01954 0.01103 -3.12987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.008368 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.859430e-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 1 2 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 2 3 4 5 6 16 17 8 9 12 10 11 13 18 10 19 20 11 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 36 37 38 39 40 2.0762 1.7103 1.726 1.7297 1.5287 1.4822 1.4787 1.5469 1.5469 1.5378 1.5597 1.5467 1.5315 1.1155 1.5426 1.1059 1.1095 1.5459 1.1095 1.1078 1.1056 1.1065 1.1069 1.105 1.1031 1.1045 1.1055 1.5211 1.3602 1.1083 1.1076 1.1035 1.0967 1.0948 1.1035 1.1 1.1058 1.1045 1.1 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 1 1 1 3 3 4 2 2 2 3 3 3 8 8 9 10 10 10 11 11 13 6 6 6 10 10 19 6 6 6 11 11 21 7 7 7 8 8 23 7 7 7 9 9 25 6 6 6 27 27 28 7 7 14 13 13 13 30 30 31 13 13 33 4 4 4 35 35 36 5 5 5 38 38 39 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 6 16 17 8 9 12 9 12 12 11 13 18 13 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 14 15 15 30 31 32 31 32 32 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 121.9596 116.7613 115.6743 100.5972 99.4634 98.4353 126.5146 117.7404 118.3132 101.5586 110.6153 108.6217 111.4287 111.5033 112.5461 108.6257 111.2108 106.8758 114.7927 107.8227 107.163 113.4587 108.454 107.1317 110.5106 109.8079 107.2381 113.8185 106.6467 109.4787 109.6065 110.6513 106.2954 111.3133 108.6696 110.6716 109.5364 109.1789 107.3828 111.5267 110.0211 109.8585 109.2465 108.8939 107.1866 111.4877 110.3372 109.6509 108.6407 108.4047 108.2384 115.389 123.4348 121.1746 110.7184 111.5165 111.7387 106.645 108.111 107.899 121.2289 122.3108 116.4603 110.0388 104.6823 110.7542 110.4903 110.3719 110.3736 110.2845 104.7648 110.9199 110.1902 110.2782 110.2809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 3 3 3 9 9 9 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 8 8 8 9 9 9 11 11 11 13 13 13 18 18 18 10 10 10 13 13 13 18 18 18 10 10 11 11 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 15 15 15 7 7 14 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 3 3 3 4 4 4 5 5 5 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 8 9 12 35 36 37 38 39 40 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 27 28 29 27 28 29 27 28 29 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 14 15 14 15 14 15 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 30 31 32 30 31 32 33 34 33 -36.118 94.9274 -164.5583 -47.3777 178.3992 77.0466 -49.6341 82.8617 -174.8284 -170.0349 -51.6526 72.3373 -71.1644 170.1012 51.144 -71.0185 170.431 51.4512 69.064 -54.1294 -169.5827 -48.7327 -171.926 72.6207 -175.4122 61.3944 -54.0589 -63.9504 175.0632 60.4557 48.2357 -72.7507 172.6418 174.3429 53.3565 -61.251 -67.0063 53.8078 172.9365 -178.1072 -57.2931 61.8356 55.8258 176.6399 -64.2314 -58.5213 62.1905 179.8706 174.216 -65.0722 52.6078 57.5677 178.2795 -64.0404 57.9483 179.3392 -62.8871 -176.8651 -55.4743 62.2995 -57.5284 63.8625 -178.3637 -76.641 102.8997 159.5353 -20.924 39.8314 -140.6279 55.0994 -65.1019 177.5721 177.1561 56.9548 -60.3712 -64.7422 175.0565 57.7306 -54.2712 -176.111 67.1262 65.047 -56.7928 -173.5557 -178.0444 60.1158 -56.6471 -62.1164 56.4582 177.3122 118.3316 -123.0938 -2.2398 -178.8882 1.1468 0.6269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.16536099999985 AuxInfo=1/0/N:15,14,12,16,17,10,11,8,9,13,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(13,14)/CRV:1.3,10.3,16.4,17.1/rA:40S1P4OOOCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;;s6;s6;s7s8;s7s9;s6;s7;s13;s13;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.913824 0.000000 3.061295 1.618962 0.000000 3.033712 1.647560 2.529070 0.000000 3.020252 1.649695 2.511841 2.516075 0.000000 3.575159 2.746318 1.480549 3.451509 3.948146 0.000000 5.821741 4.616586 3.604734 4.140060 5.691511 2.981809 0.000000 5.035344 3.876450 2.309856 4.335006 4.716618 1.543065 2.536393 0.000000 3.692355 3.184533 2.527591 3.339819 4.695213 1.534662 2.535399 2.559105 0.000000 5.695620 4.241468 2.896583 4.118711 4.991929 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4.601455 4.505189 3.453275 5.572902 5.721216 2.174963 4.545866 2.806115 2.845235 4.214749 4.242661 1.105499 6.074669 6.802050 6.968219 6.829376 5.896877 4.291047 3.174156 2.502741 2.540076 3.235490 4.813287 4.863433 4.896171 4.842595 1.791396 1.790626 0.000000 9.082844 7.729317 6.478094 7.182512 8.678925 5.715454 2.872586 4.851823 5.183070 3.759746 4.161895 6.909907 2.176023 1.108312 3.228705 8.341933 9.672837 2.517000 5.660169 4.651860 5.023973 6.130448 4.448917 3.457466 4.172989 4.803763 7.657063 7.494067 6.713093 0.000000 8.906617 7.289545 5.906139 6.856991 7.925727 5.414013 2.842153 4.254622 5.328872 2.971042 4.350646 6.674965 2.185528 1.107606 3.263490 8.111230 8.823825 2.908374 4.786798 4.278176 5.417705 6.346693 3.483260 2.290700 4.762583 4.734737 7.537474 7.027095 6.649610 1.777189 0.000000 9.609541 8.002671 6.878135 7.201886 8.694914 6.490254 3.533855 5.609016 6.050396 4.196951 4.755982 7.865686 2.185142 1.103460 2.637938 8.241229 9.785357 3.718174 6.269212 5.714178 6.181956 6.925609 4.486385 3.828113 4.827681 5.025686 8.589710 8.358498 7.881711 1.790623 1.787645 0.000000 8.549089 6.934231 6.271633 5.724623 7.597935 6.256705 3.549258 5.857533 5.596108 4.415728 4.064587 7.764408 2.144696 2.740477 1.096704 6.462727 8.899663 4.229722 6.570175 6.300525 6.046123 6.175769 4.254437 4.578735 3.984498 3.892568 8.245602 8.344994 8.035792 3.493607 3.538032 2.399152 0.000000 6.753660 5.227042 4.802131 3.940432 6.042519 4.918832 2.811537 4.919491 4.161115 3.720417 2.656812 6.413122 2.154204 3.525103 1.094778 4.685181 7.403814 3.720902 5.683209 5.520699 4.811711 4.552926 3.416317 4.319017 2.643900 2.206428 6.733793 7.054557 6.820350 4.171926 4.207468 3.732281 1.863132 0.000000 4.029447 3.079200 4.451538 2.129718 2.997292 5.668943 6.501859 6.612153 5.591429 6.437216 5.414192 6.494459 6.949046 8.410859 6.363840 1.103501 4.269335 7.448873 6.827690 7.595736 6.660439 5.080310 5.632266 7.390752 5.814118 4.417046 6.155352 6.789526 7.472954 9.074058 8.665822 8.841097 7.047283 5.370012 0.000000 4.567571 3.639336 4.687301 2.057532 4.217602 5.550552 5.693854 6.460000 5.008981 6.049739 4.505284 6.583596 5.950086 7.451556 5.197607 1.099960 5.631051 6.607518 6.945979 7.332952 5.998456 4.507351 5.383272 7.023326 4.612205 3.541159 6.295590 7.127642 7.398340 8.033705 7.912759 7.807964 5.833727 4.119247 1.810362 0.000000 3.092881 2.930840 4.410619 2.140414 3.713551 5.256467 6.282455 6.482528 4.845176 6.502963 4.911736 5.904519 6.921537 8.434411 6.445307 1.105768 4.885596 7.055758 6.898087 7.303501 5.786876 4.055038 5.953109 7.567128 5.095874 4.136516 5.354363 6.425208 6.768442 8.900458 8.811424 8.970627 7.245133 5.414719 1.813831 1.810945 0.000000 4.058384 3.091833 3.122996 4.486666 2.130514 4.305475 6.624354 4.806038 5.549754 5.542268 6.203719 4.308714 7.676407 8.703594 7.958466 5.351489 1.104505 7.262006 4.194104 5.688501 6.366814 5.551225 4.997510 6.184111 7.191574 5.735098 4.381058 3.680560 5.342881 9.285090 8.356367 9.482392 8.864979 7.480357 5.114289 6.292635 5.643262 0.000000 4.564169 3.646743 4.282117 4.643733 2.055688 5.686989 7.686737 6.267177 6.696032 6.720567 7.132178 5.874042 8.537904 9.670083 8.551156 5.061967 1.100020 8.477580 5.748479 7.245919 7.641431 6.535557 5.961117 7.393166 8.038312 6.431300 5.775364 5.390468 6.956221 10.364386 9.402415 10.319413 9.359128 7.936359 4.472770 6.015563 5.406739 1.807938 0.000000 3.105287 2.946786 3.827271 4.370479 2.139645 4.995336 7.470927 5.924796 5.928070 6.676408 6.693974 4.830765 8.550482 9.753777 8.667742 4.807600 1.106060 8.116844 5.553001 6.772490 6.770504 5.580707 6.131153 7.490974 7.522257 6.154632 4.469353 4.437458 5.897700 10.287004 9.572951 10.524225 9.599110 7.999624 4.502351 5.878189 4.806815 1.813861 1.810214 0.000000 0.6026987 0.2265680 0.2039489 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59077 LenC2= 11022 LenP2D= 33933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.51D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1434.43348324017 -1434.54341174270 -0.109928502524 -1434.86501562265 -0.321603879953 -1434.89475914078 -0.029743518131 -1434.93088573784 -0.036126597061 -1434.93162440735 -0.000738669513 -1434.93170552060 -0.000081113242 -1434.93172525497 -0.000019734375 -1434.93172710372 -0.000001848745 -1434.93188894335 -0.000161839633 -1434.93189022891 -0.000001285562 -1434.93189013840 0.000000090510 -1434.93189026770 -0.000000129296 -1434.93189027330 -0.000000005604 -1434.93189027372 -0.000000000417 -1434.93189027372 -0.000000000002 -1434.93189027376 -0.000000000043 -1434.93189027 17 1.430614333308e+03 -6.774017758255e+03 2.211589741976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29222036e-01 2.83358655e-01 2.08735945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053468250 0.033742864 -0.050654282 0.012652959 -0.011129195 0.007546729 0.022906890 0.009171224 0.019485729 0.018257293 -0.017825431 -0.006215975 -0.005801577 -0.019341865 0.018409141 0.004583643 0.019195204 0.008903476 0.000041576 -0.002040656 -0.000641071 0.003242955 0.005249501 0.004580056 0.000316184 -0.000192494 -0.009964284 -0.001635733 -0.002165980 0.004690456 -0.000198538 -0.006834546 -0.002804619 -0.007193894 0.007822356 -0.002821855 0.007996226 0.018424475 -0.004474421 0.009142869 -0.004062027 -0.001360678 -0.008319809 -0.018578094 0.004059668 0.012404731 -0.018992802 -0.009825326 -0.010907136 -0.012230718 0.018277876 -0.000805663 -0.003500486 0.001200530 -0.001825632 0.001198043 -0.002821401 0.001304159 0.001472238 -0.002476215 0.000446154 0.000648884 0.004018394 -0.002318817 -0.000279870 0.004074378 0.001639833 0.002552526 -0.002237400 0.001364953 0.000949034 0.000784394 0.001158229 0.001590554 -0.001367668 0.002484813 0.006355832 0.000456972 -0.000226258 -0.002684344 -0.002475706 0.000076400 -0.000987523 0.005876209 0.006230844 0.004605767 -0.000504924 -0.000167563 0.004686639 -0.004846998 0.001556530 0.005766559 0.003209491 0.002283141 -0.004431215 0.000070131 0.012855619 -0.006799622 -0.001796910 -0.012353966 0.000196081 0.002591123 -0.003869302 -0.001302739 0.001389041 -0.004045887 -0.004825795 -0.003256492 -0.003650607 0.001565054 -0.001944876 0.000629446 0.005199961 0.001462550 -0.004430304 0.004498460 0.003502200 -0.002356511 0.003314144 -0.002097443 0.053468250 0.010516830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1434.96590933900 -1434.96592217987 -0.000012840863 -1434.96592158399 0.000000595880 -1434.96592238824 -0.000000804250 -1434.96592240079 -0.000000012557 -1434.96592240397 -0.000000003177 -1434.96592240413 -0.000000000156 -1434.96592240411 0.000000000013 -1434.96592240 8 1.429236728020e+03 -6.647461312070e+03 2.149271041001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 0.74113 1.22723 0.97887 1.00901 1.07756 0.92361 1.79417 1.80107 1.79791 0.21264 0.21142 0.21211 0.62973 0.71898 0.67654 0.67214 0.82656 0.76543 0.74233 1.22718 0.95575 1.02515 1.03577 0.43608 1.82910 1.82836 1.82882 0.16479 0.16566 0.16531 0.55743 0.53857 0.54749 0.33782 0.33798 0.34622 1.13246 0.85931 0.93823 0.97459 1.09895 1.12470 1.16487 0.40003 0.37632 0.46839 1.13247 0.85934 0.94388 0.94939 1.12097 1.03921 1.23012 0.44308 0.31317 0.44385 1.13247 0.85934 0.94460 0.94393 1.19867 1.14114 1.05025 0.40951 0.45826 0.32734 1.17463 0.81387 0.75479 0.46772 0.83305 0.73971 0.88103 -0.01958 -0.06801 0.01073 1.17432 0.81405 0.72128 0.61721 0.87160 0.88947 0.86148 -0.00332 0.10336 0.03244 1.17429 0.81412 0.72418 0.64358 0.86922 0.89357 0.90101 0.09476 0.15975 0.19275 1.17428 0.81413 0.72008 0.66728 0.90684 0.89830 0.86291 0.17653 0.16929 0.12437 1.17429 0.81416 0.72227 0.64796 0.89112 0.89900 0.86738 0.16007 0.17287 0.11467 1.17425 0.81415 0.71823 0.66528 0.86672 0.89814 0.90609 0.07157 0.15111 0.18671 1.17422 0.81425 0.72342 0.71864 0.91363 0.87577 0.93406 0.19672 0.15465 0.23620 1.17451 0.81399 0.75941 0.37868 0.86828 0.90694 0.75907 -0.18013 -0.10641 0.14219 1.17422 0.81428 0.72409 0.73741 0.88359 0.92486 0.91462 0.16830 0.26588 0.22545 1.17440 0.81419 0.74531 0.63524 0.92285 0.91070 0.79317 0.28937 0.14531 0.29824 1.17438 0.81440 0.75055 0.67147 0.90640 0.80842 0.90794 0.16616 0.11354 0.16323 1.17438 0.81440 0.75004 0.67092 0.85747 0.91683 0.84960 0.13828 0.17621 0.13327 0.51380 0.31841 0.51209 0.26436 0.51127 0.29377 0.51145 0.28150 0.51147 0.25242 0.51053 0.24192 0.51619 0.28512 0.51367 0.27982 0.51030 0.23957 0.50559 0.24292 0.50874 0.26871 0.50889 0.27896 0.50833 0.26918 0.50939 0.26770 0.51075 0.26215 0.51359 0.27683 0.51477 0.25981 0.51139 0.24330 0.51179 0.24750 0.50809 0.25240 0.51190 0.25268 0.51167 0.24499 0.50814 0.25287 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 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276124 0.930193 -0.537853 -0.475465 -0.465500 0.412075 -0.081889 -0.467247 -0.514016 -0.463786 -0.452251 -0.741567 0.483479 -0.832695 -0.728781 -0.476483 -0.481396 0.167790 0.223556 0.194956 0.207052 0.236111 0.247546 0.198690 0.206506 0.250127 0.251493 0.222548 0.212156 0.222484 0.222906 0.227097 0.209576 0.225424 0.245307 0.240710 0.239510 0.235427 0.243339 0.238993 0.00000 2.54921855e-01 3.25528242e-01 3.50031487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6479 0.8274 0.8897 1.3770 -119.6505 -112.5069 -117.0382 7.8429 -6.4978 5.4037 -3.2520 3.8916 -0.6397 7.8429 -6.4978 5.4037 132.4704 -4.4429 59.3977 28.6724 -12.6914 60.3023 13.5861 0.6270 -4.0665 -11.1975 -5373.1645 -1485.8740 -978.8743 -5.8462 -27.8845 -5.9748 -51.4893 75.3834 -96.8534 -1125.0134 -1020.0273 -414.1858 -27.4387 59.1608 16.0176 0 -1434.9659224 9.469E-9 2.208E-5 -2.4177686,2.8933378,-0.4755692,5.8310263,-4.8309284,4.0175291 C01 [X(C12H23O3P1S1)] 0.2549219 0.3255282 0.3500315 @ 0.000008707 -0.000001666 0.000022477 0.000013038 -0.000055855 -0.000012344 -0.000062857 -0.000005589 0.000044750 0.000000728 0.000032535 0.000012174 0.000059719 0.000033084 0.000016197 0.000053494 0.000003843 -0.000076520 0.000014119 -0.000015136 0.000105911 -0.000031829 -0.000015496 -0.000026388 0.000007057 -0.000005270 0.000034709 -0.000007607 0.000010981 -0.000063329 -0.000058647 0.000036344 -0.000021746 -0.000003135 -0.000005406 0.000022917 -0.000016254 0.000024136 -0.000037220 -0.000008088 -0.000015826 0.000027413 0.000028987 0.000012999 0.000003340 -0.000013195 0.000014051 0.000001627 -0.000003709 -0.000010265 -0.000026604 0.000008331 0.000004675 0.000004837 0.000003603 -0.000000053 -0.000001690 0.000000725 0.000011469 0.000002516 -0.000007374 0.000000260 -0.000003452 0.000005467 -0.000002444 -0.000004668 0.000001331 -0.000000944 0.000010394 0.000003238 0.000000888 0.000007300 0.000002770 -0.000001261 0.000000824 0.000013627 -0.000010113 0.000006632 0.000000051 -0.000007589 -0.000010198 0.000002170 0.000000237 -0.000001892 -0.000015999 -0.000001096 -0.000006814 0.000001927 0.000006615 -0.000006751 0.000005428 0.000002910 -0.000014290 0.000001082 0.000005649 -0.000001610 -0.000009805 0.000005325 -0.000007962 0.000008221 -0.000013383 0.000004033 0.000007051 -0.000004139 -0.000000635 0.000002474 -0.000007242 -0.000001503 0.000008908 -0.000006310 -0.000002094 0.000003969 -0.000016042 -0.000002624 -0.000020584 -0.000003501 -0.000003245 -0.000007140 -0.000001374 0.000005528 255.16536099999985 AuxInfo=1/0/N:15,14,12,16,17,10,11,8,9,13,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(13,14)/CRV:1.3,10.3,16.4,17.1/rA:40S1P4OOOCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;;s6;s6;s7s8;s7s9;s6;s7;s13;s13;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000205681 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.16536099999985 0 1 AuxInfo=1/0/N:15,14,12,16,17,10,11,8,9,13,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(13,14)/CRV:1.3,10.3,16.4,17.1/rA:40S1P4OOOCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;;s6;s6;s7s8;s7s9;s6;s7;s13;s13;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29761.inp" -scrdir="/scratch/" chk=000205681-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205681 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 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 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 (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| 0.000406 0.000119 0.094126 0.027336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.632946e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.9875907359 232 524 232 75 75 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 40 40 40 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 0 255.16536099999985 AuxInfo=1/0/N:15,14,12,16,17,10,11,8,9,13,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(13,14)/CRV:1.3,10.3,16.4,17.1/rA:40S1P4OOOCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;;s6;s6;s7s8;s7s9;s6;s7;s13;s13;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.076241 0.000000 3.315897 1.710305 0.000000 3.243017 1.726018 2.643872 0.000000 3.227187 1.729743 2.624876 2.616689 0.000000 3.866031 2.893682 1.528676 3.657027 4.110568 0.000000 6.251036 4.865188 3.665022 4.477838 5.913077 3.031873 0.000000 5.331637 4.055624 2.382693 4.610246 4.888251 1.546859 2.561428 0.000000 4.044738 3.327243 2.528827 3.501869 4.857698 1.546906 2.556710 2.556189 0.000000 6.083460 4.483933 2.969524 4.475317 5.200001 2.583020 1.559663 1.542551 2.969758 0.000000 5.023243 3.862738 3.100177 3.356478 5.187532 2.591184 1.546679 2.974604 1.545912 2.523027 0.000000 3.701593 3.467496 2.490602 4.676533 4.627400 1.537827 4.424807 2.549824 2.565555 3.938202 3.954408 0.000000 7.438930 5.904874 4.862596 5.149546 6.772109 4.492571 1.531527 3.916496 3.948482 2.550797 2.593149 5.934065 0.000000 8.785167 7.246424 6.021630 6.615751 8.031427 5.501392 2.580150 4.590836 5.106306 3.260504 3.936703 6.828763 1.521138 0.000000 7.529628 5.951008 5.245416 4.839346 6.730512 5.178764 2.547812 4.867503 4.504452 3.497866 2.977399 6.682281 1.360203 2.511195 0.000000 3.618303 2.749156 4.051169 1.482243 3.281705 5.055047 5.770198 6.085392 4.741143 5.909167 4.548999 5.930308 6.267535 7.768620 5.712124 0.000000 3.624091 2.757726 3.369219 4.030206 1.478750 4.704715 6.924838 5.414611 5.727986 6.011466 6.306450 4.808874 7.905668 9.060044 8.013326 4.634709 0.000000 6.730950 5.581697 4.303796 5.370505 6.743614 3.304849 1.115537 2.744667 2.754057 2.164978 2.166292 4.446972 2.144367 2.662643 3.332875 6.659728 7.646795 0.000000 5.544057 4.208434 2.521207 4.995345 4.687689 2.167667 3.524905 1.105897 3.496712 2.190411 3.962090 2.786582 4.732781 5.303777 5.634308 6.461542 4.965810 3.771271 0.000000 5.972785 4.961743 3.353048 5.541822 5.910956 2.152857 2.843183 1.109478 2.869402 2.184101 3.416466 2.707631 4.211489 4.632107 5.338879 6.993530 6.352771 2.566746 1.783580 0.000000 4.766172 4.339881 3.461537 4.591909 5.880742 2.146476 2.841252 2.863565 1.109538 3.414666 2.184502 2.714613 4.247570 5.181519 4.991073 5.773795 6.635877 2.580000 3.862869 2.732877 0.000000 3.242700 2.964835 2.772913 3.150486 4.657277 2.182438 3.520897 3.507809 1.107812 3.964842 2.196605 2.821509 4.778231 6.045021 5.102267 4.166719 5.549540 3.779317 4.319257 3.874934 1.774289 0.000000 5.828958 3.991504 2.653511 3.835607 4.450938 2.871478 2.181493 2.177721 3.342795 1.105612 2.758486 4.298483 2.822147 3.734709 3.378500 5.232298 5.363381 3.078633 2.504076 3.094914 4.057160 4.149452 0.000000 7.127593 5.500563 3.932222 5.503918 6.047994 3.525479 2.208040 2.173792 3.985353 1.106536 3.497039 4.718568 2.754463 2.925059 3.843037 6.922361 6.757619 2.532877 2.520945 2.494924 4.262040 5.022977 1.782637 0.000000 5.520636 4.619834 4.104678 3.901952 6.036305 3.531895 2.188528 3.983472 2.177871 3.494939 1.106880 4.735975 2.823036 4.117161 2.997857 4.841896 7.212342 2.525063 5.016114 4.252399 2.490106 2.526650 3.773227 4.358733 0.000000 4.701706 3.276768 2.810108 2.428937 4.442448 2.887628 2.185017 3.367783 2.171887 2.778785 1.104973 4.318841 2.871455 4.351439 2.840088 3.610708 5.700610 3.088321 4.165968 4.076066 3.088255 2.498050 2.553986 3.791263 1.780153 0.000000 2.856663 3.209954 2.809909 4.507541 4.510658 2.196504 5.070729 3.517456 2.806003 4.768847 4.285670 1.103135 6.552597 7.582344 7.150518 5.570267 4.676416 5.148696 3.787551 3.739142 3.019153 2.611757 5.008530 5.650785 4.931656 4.549943 0.000000 4.059767 3.717537 2.684506 5.124072 4.493564 2.182995 5.056135 2.779695 3.520245 4.248691 4.766804 1.104502 6.518766 7.331825 7.289438 6.386028 4.371406 5.138881 2.560109 3.017332 3.746523 3.809998 4.505935 4.892678 5.653048 5.007711 1.793242 0.000000 4.601455 4.505189 3.453275 5.572902 5.721216 2.174963 4.545866 2.806115 2.845235 4.214750 4.242661 1.105499 6.074670 6.802050 6.968219 6.829376 5.896876 4.291047 3.174156 2.502742 2.540076 3.235490 4.813287 4.863433 4.896172 4.842596 1.791396 1.790626 0.000000 9.082844 7.729317 6.478094 7.182513 8.678924 5.715455 2.872586 4.851823 5.183070 3.759746 4.161894 6.909906 2.176023 1.108312 3.228705 8.341933 9.672837 2.517000 5.660169 4.651860 5.023973 6.130447 4.448917 3.457467 4.172989 4.803763 7.657063 7.494067 6.713093 0.000000 8.906617 7.289546 5.906139 6.856992 7.925727 5.414014 2.842153 4.254623 5.328872 2.971042 4.350646 6.674965 2.185528 1.107605 3.263491 8.111230 8.823826 2.908374 4.786798 4.278176 5.417705 6.346693 3.483261 2.290701 4.762583 4.734737 7.537475 7.027095 6.649611 1.777189 0.000000 9.609542 8.002672 6.878135 7.201887 8.694914 6.490255 3.533856 5.609016 6.050396 4.196951 4.755982 7.865686 2.185142 1.103461 2.637938 8.241230 9.785357 3.718174 6.269213 5.714178 6.181956 6.925609 4.486385 3.828114 4.827681 5.025686 8.589711 8.358499 7.881712 1.790623 1.787645 0.000000 8.549089 6.934231 6.271632 5.724623 7.597934 6.256705 3.549258 5.857533 5.596108 4.415728 4.064587 7.764407 2.144695 2.740477 1.096703 6.462727 8.899663 4.229722 6.570174 6.300525 6.046123 6.175768 4.254436 4.578735 3.984497 3.892568 8.245602 8.344994 8.035792 3.493607 3.538032 2.399152 0.000000 6.753659 5.227042 4.802130 3.940431 6.042518 4.918832 2.811537 4.919490 4.161115 3.720417 2.656811 6.413120 2.154204 3.525102 1.094778 4.685181 7.403814 3.720902 5.683208 5.520698 4.811711 4.552925 3.416316 4.319017 2.643899 2.206427 6.733793 7.054556 6.820350 4.171926 4.207468 3.732282 1.863132 0.000000 4.029447 3.079200 4.451538 2.129717 2.997291 5.668943 6.501858 6.612153 5.591429 6.437216 5.414193 6.494459 6.949046 8.410858 6.363840 1.103501 4.269335 7.448873 6.827690 7.595736 6.660439 5.080309 5.632265 7.390752 5.814117 4.417046 6.155352 6.789525 7.472954 9.074058 8.665823 8.841097 7.047283 5.370011 0.000000 4.567571 3.639337 4.687302 2.057532 4.217602 5.550552 5.693855 6.460000 5.008981 6.049739 4.505284 6.583595 5.950086 7.451555 5.197606 1.099960 5.631052 6.607518 6.945980 7.332952 5.998457 4.507350 5.383271 7.023327 4.612204 3.541159 6.295591 7.127642 7.398341 8.033705 7.912760 7.807964 5.833726 4.119247 1.810363 0.000000 3.092881 2.930839 4.410619 2.140413 3.713551 5.256467 6.282455 6.482528 4.845176 6.502963 4.911736 5.904518 6.921537 8.434410 6.445306 1.105768 4.885596 7.055758 6.898087 7.303501 5.786876 4.055038 5.953108 7.567128 5.095873 4.136516 5.354363 6.425208 6.768442 8.900458 8.811424 8.970627 7.245132 5.414718 1.813830 1.810945 0.000000 4.058383 3.091833 3.122996 4.486666 2.130515 4.305475 6.624354 4.806038 5.549754 5.542268 6.203720 4.308714 7.676408 8.703594 7.958466 5.351489 1.104505 7.262006 4.194104 5.688502 6.366814 5.551224 4.997510 6.184111 7.191574 5.735099 4.381058 3.680559 5.342881 9.285090 8.356368 9.482393 8.864978 7.480356 5.114289 6.292635 5.643262 0.000000 4.564169 3.646743 4.282116 4.643732 2.055688 5.686989 7.686736 6.267177 6.696032 6.720567 7.132178 5.874041 8.537904 9.670082 8.551156 5.061967 1.100019 8.477579 5.748479 7.245919 7.641431 6.535555 5.961116 7.393166 8.038312 6.431300 5.775363 5.390467 6.956221 10.364385 9.402415 10.319413 9.359127 7.936358 4.472769 6.015563 5.406738 1.807938 0.000000 3.105287 2.946786 3.827271 4.370478 2.139645 4.995337 7.470927 5.924796 5.928070 6.676408 6.693975 4.830766 8.550482 9.753777 8.667743 4.807600 1.106060 8.116845 5.553002 6.772491 6.770505 5.580707 6.131153 7.490974 7.522257 6.154633 4.469353 4.437459 5.897700 10.287004 9.572952 10.524226 9.599110 7.999624 4.502350 5.878189 4.806815 1.813861 1.810214 0.000000 C12H23O3PS 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 0 255.16536099999985 AuxInfo=1/0/N:15,14,12,16,17,10,11,8,9,13,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(13,14)/CRV:1.3,10.3,16.4,17.1/rA:40S1P4OOOCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;;s6;s6;s7s8;s7s9;s6;s7;s13;s13;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6026987 0.2265680 0.2039489 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59077 LenC2= 11022 LenP2D= 33933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.51D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1434.46171208299 -1434.50508010412 -0.043368021129 -1434.83299592049 -0.327915816372 -1434.80872791771 0.024268002780 -1434.96021838549 -0.151490467777 -1434.96445990804 -0.004241522547 -1434.96526096062 -0.000801052579 -1434.96557293568 -0.000311975066 -1434.96559498989 -0.000022054206 -1434.96570990963 -0.000114919738 -1434.96571021273 -0.000000303102 -1434.96571016186 0.000000050865 -1434.96571078699 -0.000000625125 -1434.96571083504 -0.000000048055 -1434.96571083569 -0.000000000648 -1434.96571083607 -0.000000000382 -1434.96571083613 -0.000000000054 -1434.96571083613 -0.000000000005 -1434.96571084 18 1.429237800611e+03 -6.647463611992e+03 2.149272509809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606172. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.38D+02 7.54D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.20D+02 3.04D+00. 120 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.20D-01 1.04D-01. 120 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.31D-04 2.65D-03. 58 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.10D-08 1.59D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.91D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.03D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.409 -2.604 181.186 -9.620 1.448 152.740 313.454 -3.436 319.175 -48.683 18.481 298.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3271.400S 2017-11-15T18:11:42.000+01:00 -88.05983 -76.51089 -18.79769 -18.79520 -18.79353 -9.97375 -9.95120 -9.95086 -9.90324 -9.89807 -9.89689 -9.89665 -9.88701 -9.88640 -9.88438 -9.88115 -9.87405 -7.66054 -6.47956 -5.68701 -5.67314 -5.67295 -4.69584 -4.69569 -4.69558 -0.97639 -0.93251 -0.92764 -0.76236 -0.72564 -0.68741 -0.67407 -0.67125 -0.63877 -0.62923 -0.61440 -0.60608 -0.55767 -0.54995 -0.52594 -0.49054 -0.46330 -0.45904 -0.44000 -0.42562 -0.41433 -0.40558 -0.40417 -0.40042 -0.39488 -0.39283 -0.38744 -0.38194 -0.37248 -0.36521 -0.35555 -0.35332 -0.33879 -0.33173 -0.31945 -0.31789 -0.30919 -0.30594 -0.30088 -0.29443 -0.28670 -0.27499 -0.26440 -0.26277 -0.25569 -0.25335 -0.25037 -0.21342 -0.20992 -0.20489 -0.07541 -0.01656 -0.01134 -0.00826 0.01856 0.06638 0.07155 0.08425 0.08754 0.10359 0.10881 0.11387 0.11809 0.12215 0.12776 0.13028 0.13313 0.13665 0.14826 0.15597 0.15838 0.16138 0.16483 0.16690 0.16976 0.17269 0.17585 0.17788 0.18241 0.18552 0.19415 0.19615 0.20287 0.20990 0.21621 0.21885 0.22661 0.22892 0.23499 0.24055 0.24977 0.25197 0.25547 0.25758 0.27718 0.28464 0.29696 0.29886 0.30441 0.30843 0.31501 0.33294 0.33663 0.34404 0.35217 0.35985 0.37191 0.37705 0.38801 0.40108 0.41456 0.42920 0.43548 0.45132 0.46405 0.46773 0.47969 0.49437 0.49988 0.50632 0.51358 0.52115 0.52918 0.54916 0.56082 0.57429 0.58330 0.59371 0.62806 0.63458 0.64956 0.65382 0.67608 0.70946 0.72979 0.74297 0.76060 0.78891 0.80080 0.82541 0.85775 0.85890 0.87916 0.90476 0.90739 0.92703 0.94359 0.95313 0.95499 0.97528 0.98132 1.00311 1.00938 1.02109 1.04343 1.05614 1.06351 1.07589 1.07970 1.08729 1.09375 1.10033 1.11053 1.11566 1.14688 1.16309 1.18219 1.18426 1.20291 1.21664 1.23482 1.24704 1.26682 1.29173 1.29837 1.35376 1.39998 1.45683 1.49163 1.50387 1.60019 1.76439 4.59601 4.70920 4.74499 5.14771 5.16879 5.20082 6.24526 7.30822 22.41115 22.48664 22.49446 22.50980 22.61895 22.62271 22.63937 22.64649 22.67465 22.70198 22.70872 22.73071 41.42725 41.46700 41.55589 166.60488 191.50176 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 S P O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276303 0.930615 -0.537918 -0.475474 -0.465444 0.411633 -0.081642 -0.466909 -0.513840 -0.463965 -0.452308 -0.741421 0.483322 -0.832723 -0.728700 -0.476418 -0.481434 0.167757 0.223520 0.194886 0.207033 0.236036 0.247518 0.198682 0.206509 0.250104 0.251443 0.222549 0.212182 0.222495 0.222921 0.227116 0.209566 0.225428 0.245268 0.240671 0.239495 0.235433 0.243336 0.238979 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 S P O O O C C C C C C C C C C C C -0.276303 0.930615 -0.537918 -0.475474 -0.465444 0.411633 0.086115 -0.048503 -0.070771 -0.017765 0.004305 -0.055247 0.483322 -0.160191 -0.293705 0.249016 0.236315 0.00000 -2.42971049e-01 -4.10959552e-01 2.56121362e-01 2.00409491e+02 -2.60434608e+00 1.81186105e+02 -9.61982550e+00 1.44801951e+00 1.52740065e+02 -25.2879 -10.1588 -1.5671 -0.0025 -0.0021 -0.0016 13.2789 30.2243 41.0962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6964 30.0331 40.8501 42.4560 58.7952 86.8102 96.0368 102.9822 112.2979 138.5807 141.6009 158.7941 168.0395 175.6327 202.5639 210.9442 213.4977 241.4756 262.9716 279.6033 291.2584 323.4573 341.8294 361.2223 384.0576 411.3159 434.4885 456.4791 459.5799 492.4952 503.0249 534.6610 586.2052 629.0351 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