Gaussian 09 GINC-KIMIK2072 CBGUSER 000178599 EM64L-G09RevD.01 13-Sep-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 239.16926099999984 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:14.1,16.3/rA:39S3PO1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12444.inp" -scrdir="/scratch/" chk=000178599.chk nprocshared=4 mem=3GB #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 000178599 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 32 31 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 2 3 16 4 5 6 7 8 9 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 14 27 28 15 29 30 15 31 32 33 34 35 36 37 38 39 2.093 1.5 1.8081 1.7143 1.7143 1.4721 1.472 1.472 1.4721 1.5305 1.0888 1.0995 1.5306 1.0992 1.0964 1.5305 1.0964 1.0972 1.5304 1.0984 1.0909 1.5224 1.0975 1.0961 1.5224 1.0959 1.0975 1.5224 1.0961 1.0975 1.5225 1.0976 1.096 1.0968 1.0954 1.0955 1.0969 1.091 1.0922 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 2 2 3 1 1 4 2 2 6 2 2 8 4 4 4 10 10 17 4 4 4 11 11 19 5 5 5 12 12 21 5 5 5 13 13 23 6 6 6 14 14 25 7 7 7 14 14 27 8 8 8 15 15 29 9 9 9 15 15 31 10 10 10 11 11 33 12 12 12 13 13 35 1 1 1 37 37 38 1 1 1 2 2 2 4 4 4 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 16 16 4 5 5 6 7 7 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 15 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 100.1928 101.8656 107.5654 98.6262 99.7431 105.5463 114.3644 115.0666 111.0816 115.0694 114.3679 111.0775 111.7051 114.0461 110.1521 105.4418 108.9535 106.2398 111.6973 110.5362 112.0431 109.2643 106.3345 106.7492 111.6967 112.5509 112.0026 105.8417 106.8345 107.5264 111.714 110.2875 112.8417 107.1914 107.5779 106.9468 111.4052 109.5337 109.7232 109.5745 109.5437 106.9562 111.4131 109.7066 109.4997 109.6361 109.5355 106.9444 111.4176 109.7703 109.4702 109.6501 109.5282 106.8966 111.405 109.4798 109.7597 109.4762 109.7275 106.8847 110.172 109.6111 110.1195 109.6073 110.125 107.1535 110.1719 110.1151 109.6226 110.1195 109.6056 107.1538 109.6725 111.78 107.7634 111.4933 107.554 108.4063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 3 16 16 2 2 2 3 3 3 1 1 5 5 1 1 4 4 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 2 16 16 16 16 16 16 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 5 4 5 37 38 39 37 38 39 6 7 6 7 8 9 8 9 10 17 18 10 17 18 11 19 20 11 19 20 12 21 22 12 21 22 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 69.4452 176.9689 -179.9998 -72.4762 91.6718 -32.513 -151.529 -163.4848 72.3304 -46.6856 -77.3018 152.3269 179.9968 49.6255 -41.8681 88.5034 60.0041 -169.6244 170.1646 50.7308 -68.6064 -57.5336 -176.9674 63.6954 -170.5269 67.5871 -51.3394 57.5288 -64.3573 176.7162 -170.5244 70.5718 -50.726 57.5275 -61.3763 177.3259 170.1637 51.0599 -68.4724 -57.5312 -176.6349 63.8328 55.6602 -65.7326 177.1427 -179.9414 58.6658 -58.4588 -66.2614 172.3458 55.2211 -55.6622 -177.2552 65.6638 66.9536 -54.6394 -171.7203 -178.1775 60.2295 -56.8514 -55.6651 -177.3223 65.6349 67.1508 -54.5063 -171.5492 -178.4616 59.8813 -57.1616 55.6531 -65.5798 177.3923 176.5754 55.3425 -61.6854 -68.7117 170.0555 53.0276 -52.8224 67.8689 -174.4877 68.5467 -170.762 -53.1186 -174.4092 -53.7179 63.9255 52.8265 -67.8671 174.4885 174.4604 53.7669 -63.8775 -68.4787 170.8277 53.1833 52.8228 174.4782 -67.8736 174.5497 -63.7949 53.8533 -68.4434 53.212 170.8601 -52.8097 -174.4625 67.8969 68.4253 -53.2275 -170.8681 -174.5676 63.7796 -53.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11325 NPrTT= 54359 LenC2= 10387 LenP2D= 32243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.12D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00276 0.00615 0.00627 0.00673 0.00693 0.00789 0.01106 0.01186 0.01446 0.01782 0.02333 0.02350 0.02728 0.02855 0.03210 0.04089 0.04214 0.04245 0.04413 0.04446 0.04513 0.04831 0.04987 0.05051 0.05152 0.05348 0.05653 0.05696 0.05977 0.06013 0.06224 0.06356 0.06777 0.06878 0.07255 0.07465 0.07675 0.07895 0.07981 0.08029 0.08061 0.08081 0.08165 0.08568 0.08813 0.09081 0.09297 0.09352 0.09366 0.09512 0.10030 0.11598 0.12060 0.12191 0.12375 0.12766 0.13827 0.15622 0.15854 0.16084 0.16187 0.16703 0.17155 0.17729 0.18994 0.20674 0.21099 0.22392 0.23618 0.25316 0.26042 0.28112 0.28208 0.29226 0.29274 0.29370 0.29601 0.30031 0.30323 0.30852 0.32561 0.33479 0.33781 0.33862 0.33877 0.33957 0.33985 0.34017 0.34037 0.34064 0.34095 0.34105 0.34130 0.34150 0.34161 0.34195 0.34200 0.34326 0.34423 0.34601 0.34647 0.34706 0.34751 0.34912 0.35097 0.35673 0.36021 0.37563 0.40835 0.59955 RFO step: Lambda=-1.92221995D-06. 1 2 3 0.00258522 0.00000583 0.00000000 0.00000838 0.00000786 0.00000786 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 A76 A77 A78 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5.22860 3.21269 3.61510 3.31493 3.33944 2.80185 2.79154 2.81565 2.80810 2.92570 2.09218 2.10321 2.92372 2.10512 2.08013 2.91859 2.10670 2.08619 2.92108 2.08900 2.10783 2.92571 2.09141 2.09362 2.92604 2.09375 2.08998 2.92237 2.09197 2.09398 2.92348 2.09260 2.09281 2.10078 2.09003 2.09056 2.09769 2.08269 2.07758 2.07982 1.75246 1.69517 1.81683 1.68001 1.64428 1.78912 2.06024 2.24318 1.97967 2.15562 2.04390 1.97806 1.94241 1.90479 1.88879 1.93968 1.91236 1.87385 1.94474 1.87388 1.90333 1.90346 1.96122 1.87384 1.92942 1.90657 1.91409 1.90190 1.94887 1.86137 1.92410 1.90225 1.92785 1.92884 1.89951 1.88093 1.92515 1.89438 1.90588 1.89385 1.93311 1.91100 1.92237 1.90770 1.89508 1.93214 1.90253 1.90353 1.93710 1.90210 1.90869 1.93091 1.91047 1.87336 1.92793 1.89920 1.90584 1.91753 1.93229 1.88012 1.92683 1.91703 1.91799 1.91373 1.92051 1.86685 1.93089 1.92818 1.90563 1.92810 1.90439 1.86523 1.89164 1.89405 1.87154 1.94091 1.93726 1.92626 -0.28252 1.51682 1.56429 -2.91956 1.15555 -0.95429 -3.03509 2.94727 0.83742 -1.24338 -1.40941 1.71656 -3.08036 0.04561 -0.51820 2.11302 1.18123 -2.47074 2.14502 -0.00200 -2.03596 -0.98326 -3.13027 1.11895 -2.13861 2.06139 0.03632 0.98796 -1.09523 -3.12029 -2.62996 1.56054 -0.47366 1.00499 -1.08770 -3.12190 2.58031 0.46041 -1.60292 -1.02090 -3.14081 1.07906 0.95916 -1.11354 3.08738 3.08605 1.01335 -1.06892 -1.12910 3.08138 0.99912 -0.96667 -3.09309 1.11539 1.09886 -1.02757 -3.10227 -3.10874 1.04802 -1.02668 -0.95112 -3.08180 1.15839 1.14437 -0.98630 -3.02931 -3.08719 1.06532 -0.97768 0.98158 -1.12479 3.11054 3.08560 0.97923 -1.06863 -1.13534 3.04147 0.99362 -0.96180 1.15064 -3.08333 1.11123 -3.05952 -1.01031 -3.07385 -0.96141 1.08780 0.96349 -1.15091 3.08354 3.07535 0.96095 -1.08779 -1.11402 3.05477 1.00602 0.94327 3.08394 -1.15280 3.05708 -1.08544 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0.00133 0.00152 5.22400 3.21198 3.61719 3.31532 3.33909 2.80251 2.79154 2.81436 2.80845 2.92556 2.09220 2.10302 2.92339 2.10512 2.08011 2.91874 2.10693 2.08618 2.92113 2.08890 2.10778 2.92583 2.09119 2.09367 2.92608 2.09365 2.09014 2.92233 2.09190 2.09392 2.92343 2.09256 2.09281 2.10066 2.08997 2.09058 2.09758 2.08252 2.07760 2.07961 1.75678 1.69479 1.81552 1.68226 1.64379 1.79047 2.05993 2.24293 1.98014 2.15740 2.04316 1.97803 1.94261 1.90476 1.88852 1.93979 1.91196 1.87422 1.94504 1.87381 1.90294 1.90380 1.96113 1.87374 1.92958 1.90668 1.91450 1.90138 1.94932 1.86072 1.92383 1.90246 1.92742 1.92913 1.89952 1.88112 1.92565 1.89527 1.90567 1.89383 1.93325 1.90970 1.92221 1.90732 1.89534 1.93238 1.90264 1.90345 1.93670 1.90233 1.90864 1.93072 1.91065 1.87360 1.92817 1.89929 1.90579 1.91762 1.93193 1.88011 1.92674 1.91688 1.91761 1.91394 1.92065 1.86712 1.93146 1.92798 1.90558 1.92762 1.90452 1.86525 1.89226 1.89163 1.87057 1.94175 1.93818 1.92709 -0.28244 1.51843 1.56371 -2.91860 1.15409 -0.95572 -3.03566 2.94997 0.84016 -1.23978 -1.40745 1.71190 -3.07860 0.04075 -0.51963 2.11383 1.18215 -2.46758 2.14126 -0.00601 -2.04025 -0.98136 -3.12863 1.12031 -2.13309 2.06636 0.04165 0.98710 -1.09664 -3.12135 -2.62681 1.56416 -0.46955 1.00618 -1.08603 -3.11974 2.57729 0.45706 -1.60638 -1.02135 -3.14158 1.07817 0.95776 -1.11576 3.08634 3.08483 1.01131 -1.06978 -1.13004 3.07963 0.99854 -0.96698 -3.09335 1.11528 1.09886 -1.02751 -3.10206 -3.10869 1.04812 -1.02643 -0.95139 -3.08173 1.15806 1.14400 -0.98633 -3.02973 -3.08842 1.06443 -0.97897 0.98076 -1.12593 3.10939 3.08505 0.97837 -1.06950 -1.13547 3.04103 0.99316 -0.96171 1.15084 -3.08311 1.11269 -3.05795 -1.00871 -3.07392 -0.96137 1.08786 0.96400 -1.15030 3.08360 3.07543 0.96113 -1.08815 -1.11382 3.05507 1.00578 0.94240 3.08271 -1.15416 3.05610 -1.08677 0.95954 -1.16587 0.97445 3.02076 -0.95560 -3.09611 1.14160 1.14011 -1.00040 -3.04588 -3.06877 1.07390 -0.97157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000057 0.009549 0.002584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.808728e-06 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 1 1 2 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 2 3 16 4 5 6 7 8 9 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 14 27 28 15 29 30 15 31 32 33 34 35 36 37 38 39 2.7669 1.7001 1.913 1.7542 1.7672 1.4827 1.4772 1.49 1.486 1.5482 1.1071 1.113 1.5472 1.114 1.1008 1.5445 1.1148 1.104 1.5458 1.1055 1.1154 1.5482 1.1067 1.1079 1.5484 1.108 1.106 1.5465 1.107 1.1081 1.547 1.1074 1.1075 1.1117 1.106 1.1063 1.11 1.1021 1.0994 1.1006 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A76 A77 A78 2 2 3 1 1 4 2 2 6 2 2 8 4 4 4 10 10 17 4 4 4 11 11 19 5 5 5 12 12 21 5 5 5 13 13 23 6 6 6 14 14 25 7 7 7 14 14 27 8 8 8 15 15 29 9 9 9 15 15 31 10 10 10 11 11 33 12 12 12 13 13 35 1 1 1 37 37 38 1 1 1 2 2 2 4 4 4 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 16 16 4 5 5 6 7 7 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 15 31 32 31 32 32 11 33 34 33 34 34 13 35 36 35 36 36 37 38 39 38 39 39 100.4088 97.1258 104.0965 96.2574 94.2104 102.5093 118.0433 128.5246 113.4268 123.5077 117.1066 113.3344 111.2917 109.1366 108.2196 111.1355 109.5699 107.3637 111.4255 107.3653 109.0529 109.0601 112.3695 107.3633 110.5477 109.2383 109.6692 108.9711 111.6618 106.6486 110.2431 108.9909 110.4574 110.5143 108.8338 107.7691 110.3029 108.5398 109.199 108.5096 110.7589 109.4925 110.1435 109.3034 108.5798 110.7035 109.0071 109.0642 110.9876 108.9825 109.3598 110.6329 109.4619 107.3355 110.4623 108.816 109.1965 109.8665 110.7119 107.7229 110.3992 109.8375 109.8927 109.6488 110.0374 106.9624 110.6317 110.4766 109.1846 110.4721 109.1134 106.8701 108.3829 108.5211 107.2311 111.2058 110.9965 110.3665 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 16 16 2 2 2 3 3 3 1 1 5 5 1 1 4 4 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 2 16 16 16 16 16 16 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 5 4 5 37 38 39 37 38 39 6 7 6 7 8 9 8 9 10 17 18 10 17 18 11 19 20 11 19 20 12 21 22 12 21 22 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 15 31 32 15 31 32 15 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 -16.1874 86.9072 89.6271 -167.2784 66.2084 -54.6769 -173.898 168.8659 47.9807 -71.2404 -80.7533 98.3517 -176.4915 2.6135 -29.6905 121.067 67.6798 -141.5628 122.9004 -0.1144 -116.652 -56.3365 -179.3513 64.1111 -122.5332 118.1087 2.0812 56.6059 -62.7522 -178.7797 -150.6853 89.4122 -27.1387 57.582 -62.3205 -178.8714 147.8411 26.3793 -91.8404 -58.4932 -179.9549 61.8254 54.956 -63.8011 176.894 176.8176 58.0605 -61.2444 -64.6926 176.5503 57.2454 -55.3862 -177.2212 63.9071 62.9598 -58.8752 -177.747 -178.1179 60.047 -58.8247 -54.4953 -176.5739 66.3706 65.5675 -56.511 -173.5665 -176.8831 61.0383 -56.0172 56.2405 -64.4456 178.2208 176.792 56.1058 -61.2277 -65.0502 174.2637 56.9301 -55.1068 65.927 -176.6621 63.6687 -175.2975 -57.8865 -176.1184 -55.0846 62.3263 55.2041 -65.9421 176.6735 176.2046 55.0585 -62.3259 -63.8286 175.0253 57.6409 54.0456 176.6967 -66.0506 175.1577 -62.1912 55.0615 -66.7602 55.8909 173.1437 -54.809 -177.4628 65.3297 65.2479 -57.4058 -174.6133 -175.8925 61.4537 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 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 0 239.16926099999984 AuxInfo=1/0/N:16,14,15,10,11,12,13,6,7,8,9,4,5,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:14.1,16.3/rA:39S3PO1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.092997 0.000000 1.500036 2.782428 0.000000 2.897532 1.714280 3.183765 0.000000 2.921250 1.714260 4.126831 2.729963 0.000000 3.436010 2.681022 3.025790 1.472075 4.085243 0.000000 4.240155 2.691380 4.652466 1.471951 3.078580 2.427436 0.000000 3.030573 2.691451 4.403064 3.182646 1.472008 4.569427 3.544152 0.000000 3.615083 2.681052 4.857357 4.076395 1.472068 5.311856 4.420316 2.427418 0.000000 4.584293 4.046413 4.135413 2.485157 5.201552 1.530527 2.898970 5.399436 6.557438 0.000000 5.231110 4.053435 5.472490 2.484976 4.431506 2.898746 1.530569 4.538416 5.837404 2.496790 0.000000 4.509557 4.053371 5.920287 4.490915 2.484923 5.936285 4.465478 1.530460 2.898630 6.646014 5.332267 0.000000 4.932773 4.046417 6.275158 5.181028 2.485201 6.541166 5.207693 2.899012 1.530430 7.642853 6.503742 2.496851 0.000000 5.582479 4.601379 5.405836 2.934687 5.432220 2.522107 2.522262 5.646980 6.820621 1.522409 1.522411 6.645486 7.695161 0.000000 5.053099 4.601419 6.517297 5.472493 2.934733 6.897780 5.522007 2.522252 2.522078 7.813020 6.593033 1.522424 1.522474 7.872710 0.000000 1.808141 3.034188 2.675179 4.405765 3.431428 4.995361 5.611317 3.734339 3.345535 6.290379 6.803574 4.929841 4.633810 7.242112 4.925964 0.000000 3.000489 2.888142 2.188262 2.158376 4.435839 1.088774 3.403110 4.847184 5.546496 2.101269 3.886840 6.319752 6.885977 3.425057 7.207021 4.534096 0.000000 4.098533 2.978567 3.599043 2.119237 4.455813 1.099513 2.713166 5.217459 5.532911 2.155136 3.312426 6.528932 6.790930 2.805932 7.360542 5.425902 1.750407 0.000000 4.823003 2.987986 5.104207 2.123653 3.503858 2.724036 1.099156 4.299197 4.634804 3.324328 2.158906 5.153574 5.444757 2.816332 6.018010 6.021566 3.740801 2.546846 0.000000 4.426446 2.878013 5.151846 2.140082 2.603671 3.395372 1.096354 2.931626 3.902731 3.887243 2.118612 3.567453 4.422132 3.439661 4.639516 5.629868 4.268504 3.730551 1.762014 0.000000 2.619419 3.041186 4.088433 3.726214 2.146359 4.951879 4.395138 1.096423 2.728554 5.824006 5.344733 2.112012 3.298904 6.303947 2.766196 3.095316 4.994159 5.673448 5.167960 3.931054 0.000000 3.176794 2.873187 4.348700 2.728791 2.140285 4.068543 3.014185 1.097195 3.396056 4.637780 3.718526 2.125740 3.891627 4.828935 3.444888 4.324892 4.426019 4.846643 3.956884 2.495761 1.769329 0.000000 4.104278 2.834113 5.117815 4.310687 2.120056 5.397160 4.584643 3.383554 1.098368 6.738304 6.087897 3.882796 2.131268 6.966138 3.448345 3.734093 5.664681 5.397815 4.538632 4.194792 3.747647 4.237404 0.000000 3.305029 3.011955 4.584988 4.544988 2.145681 5.665804 5.160136 2.749498 1.090941 6.958974 6.541901 3.330444 2.130921 7.423113 2.802711 2.568469 5.695316 5.958463 5.451700 4.740497 2.598155 3.768086 1.759292 0.000000 4.428196 4.312905 4.063827 2.782169 5.313415 2.161073 3.338365 5.217653 6.711802 1.097479 2.804127 6.449937 7.741918 2.154470 7.706357 6.218924 2.413886 3.060462 4.025424 4.146801 5.522882 4.349744 7.057236 7.021701 0.000000 5.254654 4.836186 4.519669 3.425098 6.147635 2.162453 3.879950 6.417998 7.442960 1.096084 3.446003 7.708344 8.604269 2.153038 8.837156 6.904204 2.414666 2.453255 4.118374 4.915511 6.778265 5.691669 7.542476 7.795129 1.762811 0.000000 6.202827 4.845935 6.513150 3.424691 5.008405 3.880187 2.162160 5.150444 6.332997 3.446640 1.095925 5.697151 6.813812 2.154097 6.927065 7.691871 4.913339 4.106019 2.453999 2.443513 6.063409 4.385310 6.526774 7.149223 3.809113 4.275854 0.000000 5.135941 4.319031 5.497419 2.780956 4.506009 3.336986 2.160719 4.252023 5.959001 2.803012 1.097537 4.979129 6.536216 2.154018 6.372847 6.770364 4.151696 4.014654 3.062233 2.418700 4.977698 3.272860 6.394372 6.578843 2.665614 3.807947 1.762597 0.000000 4.947591 4.846798 6.355188 5.111675 3.425414 6.501576 5.136161 2.163043 3.880922 7.051811 5.777830 1.096147 3.447085 7.079088 2.154453 5.426872 6.823840 7.214164 5.946060 4.274095 2.399067 2.450238 4.913603 4.129599 6.694342 8.118117 6.156127 5.230167 0.000000 5.161495 4.318278 6.471408 4.505055 2.780216 5.968183 4.119840 2.160244 3.336247 6.562548 4.887513 1.097534 2.802654 6.313421 2.153934 5.743921 6.524613 6.480873 4.736286 3.087776 3.027067 2.428382 4.135693 4.026638 6.455962 7.645155 5.059055 4.603794 1.762228 0.000000 5.558994 4.311281 6.818723 5.235721 2.780253 6.608159 4.962671 3.336045 2.160377 7.632573 6.218710 2.801783 1.097584 7.477356 2.153351 5.474831 7.109499 6.761928 5.071730 4.100545 4.001253 4.150483 2.422825 3.037595 7.825079 8.604297 6.363182 6.349312 3.806866 2.662471 0.000000 5.596877 4.836340 6.913819 6.128558 3.425433 7.429226 6.218793 3.881506 2.162775 8.609500 7.558536 3.447580 1.096005 8.711709 2.155375 4.959986 7.705133 7.616577 6.374365 5.473699 4.094171 4.920379 2.468106 2.414542 8.730591 9.535904 7.862848 7.620364 4.278476 3.807960 1.762018 0.000000 6.111050 4.876998 5.848491 3.376906 5.795388 2.826096 2.826197 6.247235 7.083818 2.154418 2.154371 7.230129 7.984264 1.096783 8.345944 7.656286 3.773601 2.666131 2.677785 3.794707 6.959028 5.548389 7.061790 7.747337 3.056993 2.442596 2.444200 3.056724 7.780781 6.834784 7.677840 8.954634 0.000000 6.421639 5.612060 6.211766 3.911248 6.360089 3.470855 3.471024 6.408966 7.783016 2.159834 2.159904 7.324519 8.585391 1.095393 8.640516 8.142876 4.242814 3.813831 3.823116 4.258561 7.042813 5.492094 7.990152 8.375674 2.447315 2.514972 2.516017 2.447212 7.638830 6.956336 8.353545 9.628671 1.763941 0.000000 6.136422 5.612098 7.600364 6.383216 3.911283 7.835473 6.258148 3.471007 3.470903 8.674945 7.238033 2.159883 2.159982 8.602484 1.095515 5.998352 8.210335 8.280507 6.723573 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6.432249 0.000000 4.476696 3.988953 3.329604 2.499127 4.216573 2.948721 1.547164 4.008236 5.628859 2.542769 0.000000 4.840525 4.126069 4.843651 4.421989 2.494141 5.874488 3.917459 1.544453 2.950475 6.361688 4.556134 0.000000 5.726907 4.053018 6.317179 4.904972 2.487383 6.332233 4.841055 2.952717 1.545770 7.329806 6.048149 2.543781 0.000000 4.930889 4.577769 3.739154 2.932157 5.295364 2.541135 2.537951 5.302323 6.711464 1.548221 1.548391 6.030649 7.313425 0.000000 5.723173 4.690256 6.078615 5.351935 2.926194 6.832787 5.034037 2.547105 2.540616 7.554485 5.925188 1.546451 1.547038 7.350218 0.000000 1.913027 3.553642 2.852049 4.100150 4.801811 3.966688 5.305216 5.091774 5.780593 4.092548 5.429405 6.627029 7.181466 5.350853 7.430543 0.000000 3.768277 2.717156 3.886741 2.121393 4.371508 1.107132 3.418429 5.178452 5.450178 2.204270 3.950846 6.398778 6.614253 3.513175 7.228728 3.333261 0.000000 5.041606 3.469004 4.757191 2.113978 4.740790 1.112968 2.747738 5.521034 5.827188 2.188605 3.360165 6.404952 6.660253 2.819414 7.284944 5.001414 1.788829 0.000000 5.331760 3.579395 4.789701 2.098911 3.844946 2.722649 1.113984 4.290896 4.941430 3.329908 2.181819 4.634397 5.236781 2.793582 5.598245 6.134714 3.716652 2.522636 0.000000 4.413145 2.948213 3.994926 2.110798 2.496382 3.413113 1.100759 2.592290 3.691435 3.953118 2.213973 2.881040 3.905098 3.514798 3.980118 5.698716 4.223102 3.725093 1.784521 0.000000 3.119050 3.357423 3.640528 4.216309 2.134823 5.510958 4.369934 1.114816 2.760025 5.955271 4.883402 2.178903 3.365971 6.093250 2.827061 4.957909 5.714749 6.325819 5.340854 3.682928 0.000000 2.908367 2.928273 2.648290 3.000628 2.132150 4.262676 2.834553 1.103964 3.432472 4.492078 3.121874 2.205178 3.956516 4.396591 3.517819 4.675492 4.736645 5.047963 3.887023 2.292883 1.779538 0.000000 4.910649 2.765558 5.873867 4.078933 2.121151 5.259939 4.652006 3.428997 1.105453 6.517408 6.021662 3.950194 2.192962 6.932890 3.505718 5.892089 5.224054 5.590670 5.017300 4.113386 3.753241 4.242983 0.000000 4.400818 3.295477 5.486932 4.755546 2.147304 6.033500 5.248835 2.773972 1.115416 7.020886 6.337128 3.359389 2.178708 7.406372 2.812592 5.708107 5.989708 6.619376 5.903815 4.559594 2.579250 3.766342 1.794096 0.000000 3.304792 3.799677 2.340891 2.770521 4.911457 2.170582 3.333781 4.987532 6.323802 1.106725 2.794014 6.172242 7.309596 2.170195 7.403856 3.297095 2.511529 3.092502 3.998639 4.165545 5.455822 4.102787 6.524247 6.756675 0.000000 4.936269 4.762049 4.146092 3.449167 6.070197 2.180027 3.942589 6.401889 7.399479 1.107896 3.511832 7.463949 8.341706 2.200075 8.633928 4.520294 2.542774 2.495982 4.136537 4.992038 7.012289 5.589557 7.390275 7.981280 1.808468 0.000000 5.439188 4.900490 4.222014 3.445914 4.847106 3.946295 2.180510 4.480698 6.174688 3.511462 1.107963 4.675843 6.336760 2.199570 6.069537 6.503583 4.993431 4.171390 2.499899 2.550794 5.406138 3.650903 6.630161 6.930399 3.817210 4.366955 0.000000 3.747457 3.903216 2.425851 2.769733 4.022190 3.340920 2.169630 3.527685 5.485350 2.802594 1.105970 4.238532 5.992368 2.176267 5.690324 4.888388 4.159988 4.027244 3.088071 2.530949 4.231764 2.487989 6.017448 6.026558 2.598161 3.826588 1.803117 0.000000 5.185339 4.982431 4.999529 5.181175 3.442522 6.571487 4.575543 2.173276 3.941485 6.841584 4.890898 1.107024 3.509608 6.397160 2.196253 7.058765 7.129257 7.166580 5.353031 3.602310 2.475583 2.540458 4.987589 4.160149 6.548434 7.948286 4.886182 4.417233 0.000000 5.309073 4.238835 5.087964 4.148439 2.792525 5.569232 3.340607 2.178952 3.385356 6.052000 4.026276 1.108085 2.837135 5.527645 2.182025 6.988952 6.241540 5.944544 3.881815 2.253747 3.093025 2.515079 4.205445 4.063432 6.039100 7.133682 3.979296 3.952355 1.784481 0.000000 6.144983 4.135858 6.550776 4.658432 2.761154 6.047380 4.413287 3.362101 2.172512 7.086763 5.713270 2.830080 1.107359 6.947649 2.187215 7.517826 6.445541 6.206624 4.597064 3.500372 4.047630 4.187699 2.491149 3.088110 7.228468 8.067213 5.907961 5.855282 3.853663 2.674231 0.000000 6.561443 4.883848 7.298972 5.881438 3.439290 7.265997 5.898921 3.952155 2.177534 8.340781 7.144521 3.510949 1.107466 8.383018 2.198110 7.942519 7.462416 7.555526 6.230441 4.987994 4.180580 4.999439 2.530029 2.481188 8.320529 9.327423 7.430175 7.091956 4.362055 3.855072 1.788678 0.000000 5.871638 5.095867 4.800199 3.352898 5.825000 2.833365 2.827205 5.985734 7.151597 2.191112 2.188826 6.570440 7.654296 1.111684 7.809189 6.204284 3.852581 2.656840 2.624561 3.841210 6.872717 5.179221 7.263473 7.955460 3.092950 2.510073 2.506284 3.095183 7.014616 5.921192 7.140514 8.695840 0.000000 5.373203 5.483759 3.949935 3.933084 6.138605 3.502181 3.500737 5.944756 7.593411 2.187574 2.189581 6.647504 8.174311 1.105994 8.058138 5.751777 4.360044 3.834283 3.812613 4.368761 6.650741 4.940516 7.895871 8.219450 2.490431 2.554133 2.555666 2.498568 6.855050 6.184117 7.857546 9.262780 1.782266 0.000000 6.767656 5.672697 6.992269 6.169082 3.928130 7.648246 5.655317 3.510078 3.506124 8.338930 6.501306 2.193701 2.194161 7.976764 1.106278 8.494739 8.128072 8.010249 6.096432 4.561577 3.840384 4.368365 4.356655 3.825208 8.253664 9.419105 6.472886 6.345119 2.558215 2.500685 2.516595 2.555331 8.354901 8.660063 0.000000 5.697638 5.064388 6.226194 5.956943 3.346314 7.411971 5.806173 2.832732 2.817152 8.095629 6.609857 2.179892 2.179483 8.008601 1.110047 7.429038 7.695762 7.974103 6.480250 4.802976 2.658249 3.848555 3.831872 2.631388 7.810954 9.175282 6.831913 6.220097 2.494887 3.092897 3.096661 2.500076 8.570089 8.664667 1.780113 0.000000 2.490812 3.618658 3.788221 4.523533 4.903997 4.450826 5.850578 5.408836 5.636113 4.876032 6.210012 6.944164 7.127516 6.185058 7.539407 1.102114 3.646265 5.392529 6.616358 6.169386 5.199123 5.202177 5.607501 5.465763 4.220537 5.268449 7.291077 5.739118 7.467541 7.366061 7.522352 7.767228 6.954390 6.692522 8.630778 7.475404 0.000000 2.490894 3.478986 2.943987 3.619155 4.949460 3.142246 4.853571 5.353746 6.038410 3.212913 4.936573 6.837776 7.394324 4.607763 7.725443 1.099409 2.463388 4.130048 5.564008 5.436940 5.440494 4.830306 6.055863 6.159358 2.553311 3.507833 6.035783 4.570730 7.332000 7.029201 7.572312 8.212898 5.377395 5.040909 8.750932 7.874499 1.816570 0.000000 2.473534 4.588057 3.122182 5.025048 5.701942 4.819453 6.115556 5.787414 6.697892 4.652169 6.014952 7.307629 8.065251 5.860234 8.175370 1.100595 4.243515 5.866299 6.986951 6.515378 5.539330 5.289279 6.890851 6.536590 3.721318 4.976236 7.051761 5.359581 7.606182 7.720404 8.452603 8.830364 6.782727 6.073172 9.232321 8.094953 1.815272 1.806165 0.000000 0.5765998 0.3094262 0.2601798 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 54359 LenC2= 10363 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1355.29050862836 -1354.70577556075 0.584733067614 -1355.38618693923 -0.680411378484 -1355.82687849957 -0.440691560335 -1355.82915384581 -0.002275346239 -1355.84371919037 -0.014565344566 -1355.84397902721 -0.000259836841 -1355.84404804988 -0.000069022668 -1355.84405449206 -0.000006442177 -1355.84413325509 -0.000078763035 -1355.84413136637 0.000001888722 -1355.84413419795 -0.000002831573 -1355.84413424593 -0.000000047985 -1355.84413428897 -0.000000043034 -1355.84413429168 -0.000000002715 -1355.84413429185 -0.000000000172 -1355.84413429182 0.000000000030 -1355.84413429 17 1.352573642846e+03 -6.295405356651e+03 2.035735259838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41261960e+00 -1.25077188e+00 -2.24187604e-02 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 16 15 8 7 7 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 -0.091646946 -0.040186803 0.118190101 -0.005010719 -0.013933586 -0.111101530 0.129523026 0.103790361 -0.026085707 0.016738001 -0.018361136 0.025339068 -0.015875746 -0.016952397 0.016067227 0.018506630 0.006637091 0.001838825 -0.001074655 -0.014972004 0.007308725 -0.008032642 -0.023770314 0.014729006 -0.007167611 -0.013265196 -0.018517171 0.000013436 -0.003342165 0.000903105 0.001760068 -0.000394152 0.000963281 0.000703038 -0.005298416 0.000108025 -0.000401446 -0.003825966 -0.002123613 0.004823702 -0.002226450 0.002821241 -0.003221855 -0.002964169 0.000951275 -0.029198444 0.017398539 -0.012918703 -0.012843495 0.007592464 0.001991515 0.002973322 -0.001881178 -0.011759212 0.002949726 -0.001032720 -0.011527542 -0.008571753 0.003961008 -0.000686088 -0.001716483 0.011243461 0.003503069 0.007917609 0.004378430 -0.002924670 0.005749669 0.002745917 -0.003456538 -0.003915503 0.011540347 0.006340988 -0.002551778 0.001520792 0.005982712 0.004032197 0.006196592 -0.002327798 -0.002022878 -0.007289183 -0.003283265 -0.002817055 0.001049961 0.006093817 0.001496152 -0.000025536 0.007568354 0.002918456 -0.005444583 -0.002983305 0.003135739 -0.004706111 -0.003072614 -0.004833181 0.003812810 -0.004839396 0.002513135 -0.000791465 -0.007791686 0.006124833 -0.003708374 0.003195601 -0.005442071 -0.004351521 0.001323546 -0.003777474 0.006580235 0.003901681 -0.006185321 -0.003588565 0.000500413 -0.001045293 -0.000389929 -0.007284283 0.005473610 0.004253912 0.003061547 0.129523026 0.024856185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1355.95213589028 -1355.95230001642 -0.000164126136 -1355.95229719595 0.000002820464 -1355.95230270386 -0.000005507907 -1355.95230368100 -0.000000977144 -1355.95231460995 -0.000010928944 -1355.95230845557 0.000006154380 -1355.95231535811 -0.000006902540 -1355.95231531164 0.000000046469 -1355.95231583064 -0.000000519003 -1355.95231584169 -0.000000011052 -1355.95231584237 -0.000000000673 -1355.95231584252 -0.000000000159 -1355.95231584254 -0.000000000011 -1355.95231584255 -0.000000000015 -1355.95231584 15 1.350543729408e+03 -6.210795847862e+03 1.995456661349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.124991 -76.383963 -18.705318 -14.014095 -14.007459 -9.930402 -9.928389 -9.921499 -9.921468 -9.907756 -9.896962 -9.895449 -9.894119 -9.882070 -9.877995 -9.877348 -7.722586 -6.357195 -5.744762 -5.739985 -5.735094 -4.575609 -4.572325 -4.569532 -0.848923 -0.830671 -0.827061 -0.717720 -0.700753 -0.685883 -0.678310 -0.667836 -0.610637 -0.568515 -0.565976 -0.556879 -0.546714 -0.527456 -0.496384 -0.480250 -0.453779 -0.418908 -0.410646 -0.406555 -0.394216 -0.389405 -0.383384 -0.380039 -0.375076 -0.374629 -0.367792 -0.359292 -0.352640 -0.346556 -0.336362 -0.334355 -0.311335 -0.307984 -0.295433 -0.293061 -0.286388 -0.282541 -0.278391 -0.273705 -0.269179 -0.265529 -0.258911 -0.214349 -0.180235 -0.169261 -0.142706 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1.149338 1.169167 1.185120 1.201287 1.222536 1.236806 1.246564 1.318179 1.339169 1.356407 1.376507 1.432778 1.453623 1.459058 1.474235 1.501971 4.701992 4.742294 4.841863 5.131941 5.155768 5.253899 6.331435 7.379333 22.471101 22.480630 22.550759 22.577994 22.591683 22.602759 22.613538 22.663842 22.673897 22.683133 22.685324 31.471899 31.500671 41.442746 166.704405 191.599089 121.096658 106.131365 29.122564 22.048747 22.049628 15.959265 15.959066 15.958566 15.958539 15.955798 15.958008 15.958509 15.957613 15.958576 15.957460 15.957562 18.397465 15.603094 17.459169 17.466333 17.473362 14.664651 14.672995 14.675759 1.783048 2.604942 1.763852 1.455026 1.475163 1.430730 1.461491 1.802283 1.688947 1.540890 1.443098 1.444302 2.333842 1.526177 1.230159 1.248086 1.166221 1.106048 1.122807 1.162294 1.093507 1.124029 1.081644 1.090882 1.112485 1.109664 1.242704 1.225920 1.370899 1.295082 1.346516 1.535790 1.583440 1.151719 1.216699 1.285077 1.429519 1.373927 1.389483 1.768314 1.325403 1.271786 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2.629007 2.667726 2.659072 2.709982 2.747362 2.744589 2.731604 2.835071 2.773894 2.779787 2.857702 2.906943 2.926624 2.886185 2.919573 2.860302 3.611704 3.337618 2.973674 4.039233 3.440416 11.508328 11.478090 11.507459 13.852913 13.843586 13.838379 25.454085 29.662725 57.413754 57.413363 57.393669 57.411531 57.411497 57.398731 57.399017 57.377272 57.382797 57.385921 57.370687 80.071380 80.073306 105.859038 431.426013 495.175775 1.350543729408D+03 PT11336.300S 2017-09-13T13:18:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O N N 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 0.636150 0.667976 -0.727724 -0.506101 -0.489213 -0.382269 -0.370081 -0.360842 -0.354433 -0.389489 -0.388769 -0.408752 -0.392215 -0.411273 -0.410583 -0.873470 0.316327 0.192782 0.206111 0.242287 0.204877 0.264754 0.240419 0.203847 0.212025 0.200991 0.197351 0.207297 0.204626 0.210154 0.212411 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12499 -76.38396 -18.70532 -14.01410 -14.00746 -9.93040 -9.92839 -9.92150 -9.92147 -9.90776 -9.89696 -9.89545 -9.89412 -9.88207 -9.87799 -9.87735 -7.72259 -6.35720 -5.74476 -5.73998 -5.73509 -4.57561 -4.57232 -4.56953 -0.84892 -0.83067 -0.82706 -0.71772 -0.70075 -0.68588 -0.67831 -0.66784 -0.61064 -0.56852 -0.56598 -0.55688 -0.54671 -0.52746 -0.49638 -0.48025 -0.45378 -0.41891 -0.41065 -0.40656 -0.39422 -0.38940 -0.38338 -0.38004 -0.37508 -0.37463 -0.36779 -0.35929 -0.35264 -0.34656 -0.33636 -0.33435 -0.31133 -0.30798 -0.29543 -0.29306 -0.28639 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0.00522 0.00128 0.00405 -0.02076 -0.00256 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 0.74117 1.22716 0.97992 1.00589 1.12261 0.81142 1.79742 1.79364 1.79970 0.21053 0.21131 0.21133 0.68840 0.63889 0.70432 0.51062 0.45592 0.65718 0.74264 1.22667 0.96208 1.02137 1.04287 0.85114 1.82262 1.82800 1.83054 0.16936 0.16771 0.16700 0.44395 0.51447 0.54177 0.09314 0.27619 0.56406 1.13285 0.85908 0.96890 1.03496 1.01835 1.10491 1.12098 0.42143 0.49134 0.50207 1.15935 0.83107 0.81551 0.79077 0.95009 0.95394 1.11661 0.22146 0.19156 0.45210 1.15933 0.83112 0.80590 0.83053 0.96285 1.10886 0.95357 0.24155 0.44073 0.21206 1.17436 0.81423 0.73415 0.62330 0.80631 0.90650 0.90498 0.06181 0.19118 0.15113 1.17434 0.81420 0.73286 0.63868 0.94359 0.77808 0.90377 0.14905 0.08243 0.14482 1.17435 0.81420 0.73118 0.64507 0.96383 0.88997 0.76753 0.24102 0.08922 0.05225 1.17436 0.81425 0.73368 0.61886 0.79496 0.90283 0.91819 0.07351 0.12543 0.18260 1.17428 0.81424 0.72382 0.63065 0.88612 0.88406 0.89211 0.10027 0.13364 0.12073 1.17429 0.81424 0.72448 0.62922 0.86092 0.91582 0.88460 0.06716 0.16063 0.13814 1.17429 0.81422 0.72374 0.62265 0.87492 0.86714 0.91550 0.10017 0.09605 0.18653 1.17430 0.81425 0.72566 0.61356 0.91654 0.86101 0.87736 0.16794 0.08547 0.12058 1.17431 0.81426 0.72440 0.62122 0.87927 0.86302 0.90795 0.14563 0.08258 0.18350 1.17430 0.81428 0.72398 0.61631 0.87502 0.91710 0.86133 0.12139 0.22073 0.07774 1.17431 0.81432 0.72558 0.80884 0.91163 0.85117 0.92283 0.22836 0.17808 0.22462 0.51647 0.28128 0.51221 0.27357 0.51175 0.28212 0.51708 0.23614 0.51132 0.27364 0.51207 0.20953 0.51531 0.26910 0.51260 0.28987 0.50311 0.23948 0.51365 0.30149 0.51365 0.30119 0.50533 0.23577 0.51263 0.28286 0.51350 0.28936 0.51205 0.28496 0.51312 0.28920 0.51333 0.31213 0.51478 0.26434 0.51533 0.26539 0.51263 0.29545 0.50461 0.25542 0.50701 0.22273 0.50579 0.22234 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 S P O N N 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 0.432573 0.734424 -0.654876 -0.482472 -0.546503 -0.367953 -0.361814 -0.368639 -0.338680 -0.359914 -0.369508 -0.375207 -0.356677 -0.396154 -0.402181 -0.839746 0.202245 0.214224 0.206133 0.246781 0.215033 0.278399 0.215598 0.197535 0.257404 0.184862 0.185160 0.258898 0.204517 0.197142 0.202987 0.197682 0.174533 0.220886 0.219285 0.191920 0.239971 0.270258 0.271872 0.00000 -6.68076939e-01 -3.26653172e-01 -1.19759098e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6981 -0.8303 -3.0440 3.5831 -105.9084 -105.5316 -121.5065 0.8578 -4.8360 -4.7411 5.0738 5.4506 -10.5243 0.8578 -4.8360 -4.7411 44.3775 -15.3380 -29.0627 20.4780 -21.2814 -14.1541 12.5833 -28.0330 -5.4875 -4.0827 -3378.6792 -2026.3138 -955.3708 -403.1847 10.1138 -405.3332 -55.7650 -21.5765 -99.6158 -932.5753 -713.7493 -523.1254 -33.7196 -3.1975 -144.9532 0 -1355.9523158 3.188E-9 1.148E-4 3.7722093,4.0523646,-7.8245739,0.6377692,-3.5954634,-3.5248828 C01 [X(C11H23N2O1P1S1)] -0.6680769 -0.3266532 -1.197591 @ -0.000202677 -0.000437381 -0.000250992 -0.000239450 -0.000138733 0.000199449 0.000125109 0.000062838 0.000126830 0.000020593 -0.000132814 -0.000004990 0.000186293 0.000246120 0.000417180 0.000205719 0.000221420 -0.000213019 0.000041268 -0.000016912 0.000069008 0.000032622 -0.000084156 -0.000349739 -0.000078151 0.000036912 -0.000189729 -0.000169446 -0.000151711 -0.000035011 -0.000001839 -0.000040103 -0.000022796 -0.000038665 -0.000102256 0.000072140 0.000009400 -0.000046716 0.000031263 0.000000650 -0.000056946 0.000020977 0.000047018 0.000096915 -0.000017875 0.000128449 0.000505564 -0.000127820 -0.000019875 0.000017713 0.000031203 -0.000007263 -0.000013559 0.000062016 -0.000015031 -0.000023042 -0.000028294 0.000009938 0.000017382 0.000000874 -0.000030382 0.000008993 0.000040294 -0.000031166 0.000102063 0.000029149 -0.000001102 0.000019831 0.000034030 0.000015528 -0.000018135 0.000034547 0.000154152 0.000030143 -0.000031827 -0.000010125 0.000081127 0.000048666 -0.000028356 0.000012633 -0.000024200 -0.000034113 0.000014284 0.000020546 -0.000018689 0.000003729 -0.000016423 0.000005575 0.000013962 0.000006239 -0.000018693 0.000000731 -0.000001289 -0.000009928 -0.000002580 0.000024922 -0.000015736 0.000044538 -0.000019037 0.000002122 0.000031258 -0.000011342 0.000007524 -0.000011705 -0.000018039 0.000006641 -0.000019639 0.000007590 0.000029106 -0.000012306 0.000025504 -0.000023968 -0.000160141 0.000029472 -0.000033053 -0.000099321 0.000030524 239.16926099999984 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,2;16,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:13.2;2.1/rA:39SP2O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000178599 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H23N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.16926099999984 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,2;16,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:13.2;2.1/rA:39SP2O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13874.inp" -scrdir="/scratch/" chk=000178599-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178599 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 32 31 16 14 14 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 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 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 2 2 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 (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| 0.000803 0.000185 0.079548 0.027637 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.101300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1508.8431658639 222 500 222 71 71 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 39 39 39 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 0 239.16926099999984 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,2;16,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:13.2;2.1/rA:39SP2O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766857 0.000000 1.700081 3.499354 0.000000 3.433759 1.754188 3.301197 0.000000 3.390620 1.767153 3.980954 2.746431 0.000000 3.962113 2.778677 3.691746 1.482672 4.150553 0.000000 4.321944 2.913307 3.742444 1.477218 3.110301 2.474279 0.000000 3.316844 2.872276 3.537208 3.417458 1.489976 4.811448 3.364722 0.000000 4.487721 2.779206 5.348910 4.025830 1.485980 5.364545 4.401691 2.486392 0.000000 4.123550 3.890836 3.273329 2.502467 5.055766 1.548212 2.945971 5.314484 6.432248 0.000000 4.476695 3.988952 3.329604 2.499126 4.216572 2.948720 1.547163 4.008236 5.628858 2.542769 0.000000 4.840525 4.126068 4.843651 4.421990 2.494141 5.874487 3.917460 1.544452 2.950474 6.361688 4.556134 0.000000 5.726907 4.053018 6.317179 4.904972 2.487383 6.332233 4.841056 2.952717 1.545771 7.329806 6.048149 2.543781 0.000000 4.930889 4.577769 3.739154 2.932157 5.295365 2.541134 2.537951 5.302323 6.711463 1.548221 1.548392 6.030649 7.313426 0.000000 5.723173 4.690255 6.078614 5.351935 2.926194 6.832786 5.034037 2.547104 2.540616 7.554484 5.925188 1.546450 1.547037 7.350218 0.000000 1.913027 3.553642 2.852049 4.100150 4.801812 3.966688 5.305217 5.091775 5.780593 4.092547 5.429405 6.627029 7.181467 5.350853 7.430543 0.000000 3.768278 2.717156 3.886742 2.121393 4.371508 1.107132 3.418428 5.178453 5.450178 2.204271 3.950846 6.398778 6.614253 3.513174 7.228728 3.333262 0.000000 5.041606 3.469004 4.757191 2.113977 4.740790 1.112968 2.747737 5.521034 5.827187 2.188606 3.360164 6.404952 6.660253 2.819413 7.284943 5.001414 1.788828 0.000000 5.331760 3.579394 4.789700 2.098911 3.844946 2.722648 1.113983 4.290896 4.941430 3.329908 2.181819 4.634397 5.236781 2.793582 5.598245 6.134714 3.716651 2.522635 0.000000 4.413145 2.948213 3.994926 2.110798 2.496383 3.413112 1.100759 2.592290 3.691435 3.953117 2.213973 2.881040 3.905099 3.514797 3.980118 5.698717 4.223102 3.725092 1.784520 0.000000 3.119049 3.357422 3.640527 4.216308 2.134822 5.510957 4.369934 1.114816 2.760024 5.955270 4.883401 2.178904 3.365971 6.093250 2.827061 4.957909 5.714749 6.325818 5.340853 3.682928 0.000000 2.908367 2.928272 2.648289 3.000628 2.132150 4.262675 2.834554 1.103965 3.432471 4.492077 3.121873 2.205179 3.956517 4.396591 3.517819 4.675492 4.736645 5.047962 3.887023 2.292884 1.779538 0.000000 4.910649 2.765557 5.873867 4.078933 2.121150 5.259938 4.652006 3.428997 1.105453 6.517408 6.021662 3.950194 2.192963 6.932889 3.505717 5.892089 5.224054 5.590670 5.017300 4.113387 3.753240 4.242984 0.000000 4.400818 3.295477 5.486932 4.755547 2.147303 6.033499 5.248836 2.773972 1.115416 7.020886 6.337128 3.359389 2.178708 7.406372 2.812591 5.708107 5.989708 6.619376 5.903815 4.559594 2.579250 3.766342 1.794096 0.000000 3.304792 3.799677 2.340891 2.770521 4.911457 2.170582 3.333782 4.987532 6.323801 1.106725 2.794014 6.172243 7.309597 2.170195 7.403856 3.297095 2.511530 3.092502 3.998640 4.165546 5.455821 4.102787 6.524247 6.756675 0.000000 4.936269 4.762049 4.146092 3.449167 6.070197 2.180027 3.942589 6.401890 7.399479 1.107896 3.511832 7.463949 8.341707 2.200075 8.633928 4.520293 2.542774 2.495982 4.136537 4.992038 7.012288 5.589557 7.390275 7.981280 1.808467 0.000000 5.439189 4.900490 4.222014 3.445914 4.847107 3.946294 2.180510 4.480698 6.174687 3.511462 1.107964 4.675843 6.336760 2.199571 6.069537 6.503583 4.993431 4.171390 2.499899 2.550794 5.406138 3.650903 6.630161 6.930399 3.817211 4.366955 0.000000 3.747456 3.903215 2.425850 2.769732 4.022191 3.340919 2.169630 3.527685 5.485349 2.802593 1.105970 4.238532 5.992369 2.176267 5.690324 4.888387 4.159987 4.027243 3.088071 2.530949 4.231763 2.487988 6.017447 6.026558 2.598161 3.826587 1.803118 0.000000 5.185339 4.982431 4.999528 5.181175 3.442522 6.571487 4.575543 2.173275 3.941485 6.841583 4.890898 1.107025 3.509608 6.397160 2.196254 7.058765 7.129257 7.166580 5.353032 3.602310 2.475583 2.540458 4.987589 4.160149 6.548434 7.948286 4.886181 4.417233 0.000000 5.309073 4.238835 5.087964 4.148440 2.792525 5.569232 3.340608 2.178952 3.385356 6.052000 4.026276 1.108085 2.837135 5.527645 2.182025 6.988953 6.241540 5.944544 3.881816 2.253747 3.093025 2.515080 4.205446 4.063433 6.039101 7.133682 3.979296 3.952355 1.784481 0.000000 6.144983 4.135858 6.550776 4.658433 2.761154 6.047380 4.413288 3.362102 2.172513 7.086763 5.713271 2.830080 1.107359 6.947649 2.187215 7.517827 6.445542 6.206624 4.597064 3.500373 4.047630 4.187700 2.491150 3.088110 7.228469 8.067214 5.907962 5.855282 3.853664 2.674231 0.000000 6.561443 4.883848 7.298972 5.881439 3.439290 7.265997 5.898922 3.952155 2.177535 8.340781 7.144521 3.510948 1.107466 8.383019 2.198109 7.942520 7.462416 7.555526 6.230441 4.987994 4.180580 4.999439 2.530029 2.481187 8.320529 9.327424 7.430175 7.091956 4.362056 3.855072 1.788678 0.000000 5.871638 5.095867 4.800199 3.352898 5.825000 2.833364 2.827204 5.985734 7.151596 2.191112 2.188826 6.570440 7.654296 1.111684 7.809188 6.204283 3.852581 2.656840 2.624561 3.841210 6.872716 5.179221 7.263473 7.955460 3.092950 2.510073 2.506285 3.095183 7.014616 5.921192 7.140515 8.695840 0.000000 5.373203 5.483759 3.949935 3.933083 6.138605 3.502180 3.500737 5.944756 7.593410 2.187573 2.189581 6.647504 8.174311 1.105994 8.058137 5.751777 4.360044 3.834283 3.812612 4.368761 6.650740 4.940515 7.895870 8.219450 2.490431 2.554133 2.555666 2.498567 6.855050 6.184117 7.857546 9.262780 1.782265 0.000000 6.767657 5.672696 6.992269 6.169082 3.928130 7.648245 5.655317 3.510077 3.506125 8.338930 6.501306 2.193701 2.194161 7.976764 1.106279 8.494739 8.128072 8.010249 6.096432 4.561577 3.840385 4.368366 4.356655 3.825208 8.253665 9.419105 6.472887 6.345119 2.558216 2.500686 2.516595 2.555330 8.354902 8.660063 0.000000 5.697639 5.064387 6.226194 5.956944 3.346314 7.411971 5.806174 2.832732 2.817152 8.095629 6.609857 2.179892 2.179482 8.008601 1.110047 7.429039 7.695762 7.974103 6.480251 4.802977 2.658250 3.848555 3.831872 2.631388 7.810955 9.175283 6.831913 6.220097 2.494887 3.092897 3.096661 2.500075 8.570089 8.664667 1.780113 0.000000 2.490812 3.618659 3.788222 4.523533 4.903998 4.450826 5.850578 5.408837 5.636113 4.876033 6.210012 6.944164 7.127517 6.185058 7.539407 1.102114 3.646266 5.392529 6.616358 6.169387 5.199122 5.202177 5.607501 5.465763 4.220537 5.268449 7.291078 5.739118 7.467541 7.366062 7.522353 7.767229 6.954390 6.692522 8.630778 7.475405 0.000000 2.490895 3.478987 2.943988 3.619155 4.949461 3.142246 4.853571 5.353747 6.038410 3.212913 4.936573 6.837776 7.394324 4.607763 7.725443 1.099409 2.463388 4.130048 5.564008 5.436940 5.440493 4.830306 6.055863 6.159359 2.553310 3.507833 6.035783 4.570729 7.332000 7.029202 7.572313 8.212899 5.377394 5.040909 8.750933 7.874499 1.816570 0.000000 2.473534 4.588057 3.122182 5.025048 5.701942 4.819453 6.115556 5.787414 6.697891 4.652168 6.014951 7.307630 8.065252 5.860234 8.175369 1.100595 4.243516 5.866299 6.986951 6.515378 5.539329 5.289279 6.890850 6.536590 3.721318 4.976235 7.051761 5.359580 7.606182 7.720404 8.452603 8.830364 6.782726 6.073171 9.232321 8.094953 1.815273 1.806164 0.000000 C11H23N2OPS 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 0 239.16926099999984 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,4,5,2;16,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:13.2;2.1/rA:39SP2O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s10s11;s12s13;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5765998 0.3094262 0.2601798 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= 11325 NPrTT= 54359 LenC2= 10363 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1355.36597783669 -1355.37775300700 -0.011775170303 -1352.73015319974 2.647599807256 -1355.46089226524 -2.730739065501 -1355.80257332189 -0.341681056646 -1355.05462282162 0.747950500269 -1355.84265338547 -0.788030563854 -1355.91849107803 -0.075837692554 -1355.94419752964 -0.025706451611 -1355.95173945782 -0.007541928181 -1355.95189023201 -0.000150774191 -1355.95194275878 -0.000052526772 -1355.95195656843 -0.000013809652 -1355.95228682048 -0.000330252042 -1355.95228708724 -0.000000266761 -1355.95228607137 0.000001015865 -1355.95228705306 -0.000000981689 -1355.95228762467 -0.000000571604 -1355.95228763288 -0.000000008210 -1355.95228763363 -0.000000000750 -1355.95228763385 -0.000000000225 -1355.95228763387 -0.000000000020 -1355.95228763 22 1.350543854323e+03 -6.210795553357e+03 1.995456245536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923921. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.18D+02 1.51D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.97D+02 2.80D+00. 117 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.59D+00 1.07D-01. 117 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.52D-04 1.86D-03. 58 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.78D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.65D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 6.27D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.522 8.754 193.619 6.546 5.530 162.975 389.584 33.941 406.530 98.109 88.999 482.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2975.600S 2017-09-13T13:30:56.000+02:00 -88.12499 -76.38396 -18.70531 -14.01409 -14.00748 -9.93039 -9.92840 -9.92149 -9.92148 -9.90776 -9.89695 -9.89545 -9.89412 -9.88208 -9.87801 -9.87736 -7.72259 -6.35720 -5.74476 -5.73999 -5.73510 -4.57561 -4.57232 -4.56953 -0.84893 -0.83067 -0.82706 -0.71772 -0.70076 -0.68589 -0.67831 -0.66784 -0.61064 -0.56852 -0.56598 -0.55688 -0.54672 -0.52746 -0.49639 -0.48025 -0.45377 -0.41891 -0.41065 -0.40656 -0.39422 -0.38941 -0.38340 -0.38005 -0.37508 -0.37464 -0.36780 -0.35930 -0.35265 -0.34657 -0.33636 -0.33435 -0.31133 -0.30799 -0.29543 -0.29307 -0.28639 -0.28254 -0.27839 -0.27371 -0.26918 -0.26553 -0.25891 -0.21436 -0.18025 -0.16926 -0.14270 -0.07694 -0.00761 0.00265 0.01495 0.03545 0.07775 0.08797 0.09469 0.10170 0.10546 0.11400 0.11654 0.11975 0.12213 0.12919 0.13234 0.13776 0.14631 0.14991 0.15638 0.15991 0.16931 0.17117 0.17628 0.18032 0.18246 0.19027 0.19388 0.19753 0.20077 0.20592 0.20699 0.21369 0.21510 0.21865 0.23062 0.23183 0.23773 0.24419 0.25372 0.26205 0.27078 0.27542 0.27998 0.29355 0.29784 0.30647 0.31191 0.32047 0.33047 0.33948 0.34579 0.34873 0.35917 0.36114 0.37200 0.38702 0.39600 0.41189 0.42063 0.42715 0.43581 0.44373 0.44850 0.45718 0.46414 0.47441 0.49074 0.49241 0.49860 0.51568 0.52188 0.54192 0.54631 0.56962 0.58415 0.60496 0.62375 0.65602 0.68706 0.73471 0.75378 0.77178 0.78560 0.79061 0.80801 0.83109 0.83689 0.84968 0.86650 0.87894 0.89745 0.91486 0.93778 0.94837 0.95669 0.97606 0.98861 1.02081 1.03247 1.04799 1.06021 1.06835 1.07987 1.08558 1.10297 1.10556 1.11107 1.12829 1.13318 1.14496 1.14933 1.16916 1.18510 1.20128 1.22251 1.23680 1.24656 1.31817 1.33916 1.35640 1.37649 1.43278 1.45361 1.45905 1.47422 1.50196 4.70198 4.74229 4.84183 5.13196 5.15576 5.25387 6.33144 7.37933 22.47111 22.48062 22.55075 22.57800 22.59167 22.60276 22.61353 22.66385 22.67390 22.68312 22.68532 31.47189 31.50066 41.44275 166.70440 191.59909 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 S P O N N 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 0.432409 0.734514 -0.654857 -0.482562 -0.546033 -0.368048 -0.361641 -0.368548 -0.339135 -0.359980 -0.369821 -0.375340 -0.356468 -0.396040 -0.402273 -0.839725 0.202253 0.214294 0.206142 0.246727 0.215010 0.278359 0.215630 0.197532 0.257452 0.184884 0.185212 0.258994 0.204526 0.197147 0.202922 0.197662 0.174542 0.220900 0.219304 0.191932 0.239975 0.270249 0.271898 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 S P O N N C C C C C C C C C C C 0.432409 0.734514 -0.654857 -0.482562 -0.546033 0.048498 0.091227 0.124821 0.074027 0.082356 0.074385 0.026334 0.044117 -0.000598 0.008963 -0.057603 0.00000 -7.77719137e-01 -1.85665934e-01 -1.16063851e+00 2.23521815e+02 8.75406288e+00 1.93619280e+02 6.54620856e+00 5.52995592e+00 1.62974604e+02 -15.6484 -0.0017 -0.0006 -0.0005 6.2661 19.6934 32.7711 54.8143 59.3861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7231 54.7067 59.2779 73.0988 85.3184 98.3866 99.5050 118.6373 143.5199 148.7793 172.3260 206.6383 226.1780 244.8654 265.7862 271.3147 286.4766 305.1699 321.1865 380.8115 395.7013 417.6656 432.6554 437.1701 447.6599 513.7938 524.8234 577.3369 642.2574 655.8096 755.3907 804.3940 809.6737 823.5430 826.8708 850.7217 856.4094 886.9434 898.2484 926.3419 930.5883 937.3652 952.3187 955.1881 959.2393 1018.7498 1025.4754 1037.0270 1050.2458 1073.6515 1079.3206 1114.9027 1117.9686 1145.2175 1149.3236 1150.6751 1162.0798 1204.9062 1214.6242 1254.4709 1266.1741 1270.5288 1271.5757 1302.9375 1303.6925 1315.6524 1322.0416 1328.7782 1336.6969 1339.6619 1344.0734 1348.0136 1353.5176 1357.3815 1365.1385 1369.5254 1421.0842 1443.6583 1445.5921 1451.9541 1456.7758 1460.9718 1462.1650 1464.1813 1465.2479 1471.6881 1475.8545 1493.0002 2904.0609 2914.0593 2925.7865 2931.8514 2954.7253 2968.8199 2972.2303 2980.7258 2981.7143 2983.3123 3009.2495 3022.1834 3034.0379 3035.9658 3037.4761 3043.2494 3046.4977 3049.7882 3053.9869 3056.4494 3091.9669 3137.6029 3150.0605 4.9785 3.7993 3.5652 3.3558 4.5877 3.6378 3.7150 4.5597 1.5552 2.1048 4.2584 4.1998 3.1545 2.6653 3.7264 2.3394 2.9589 2.4618 3.5392 2.7981 2.6054 2.0700 2.9489 2.8665 3.3235 1.8863 1.9609 6.6829 3.0638 3.0602 13.0822 1.4778 1.4752 2.8723 2.7362 1.4931 1.4686 2.4287 2.3965 2.3208 1.4426 2.6454 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