Gaussian 09 GINC-KIMIK2019 CBGUSER 000089130 EM64L-G09RevD.01 15-Jun-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 344.15532199999984 0 1 AuxInfo=1/0/N:20,21,22,15,16,19,17,18,13,14,10,11,12,9,8,7,6,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.1,16.1,20.4,21.4/rA:45SP4P4OOOO1O1NCCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3;s2;s3;s2;s9;s1s10;s3;s12;s12;s4;s5;s13;s14;s17s18;s15;s16;s6;s10;s10;s11;s11;s9;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3601.inp" -scrdir="/scratch/" chk=000089130.chk nprocshared=4 mem=7GB #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 000089130 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 32 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 2 3 3 3 4 5 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 3 11 4 5 7 9 6 8 12 15 16 22 10 27 11 23 24 25 26 13 14 17 28 18 29 20 30 31 21 32 33 19 34 19 35 36 37 38 39 40 41 42 43 44 45 2.1044 1.8163 1.6273 1.6273 1.5079 1.6575 1.6282 1.5084 1.7677 1.4178 1.4177 1.4177 1.4543 1.0194 1.5237 1.0941 1.0962 1.0926 1.0952 1.395 1.395 1.3949 1.0859 1.3949 1.0861 1.5139 1.094 1.0935 1.5139 1.0944 1.0938 1.3948 1.086 1.3949 1.086 1.086 1.0951 1.095 1.0935 1.0951 1.095 1.0936 1.093 1.0929 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 3 4 4 4 5 5 7 1 1 1 6 6 8 2 2 3 2 2 10 9 9 9 11 11 23 1 1 1 10 10 25 3 3 13 12 12 17 12 12 18 4 4 4 20 20 30 5 5 5 21 21 32 13 13 19 14 14 19 17 17 18 15 15 15 37 37 38 16 16 16 40 40 41 6 6 6 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 5 7 9 7 9 9 6 8 12 8 12 12 15 16 22 10 27 27 11 23 24 23 24 24 10 25 26 25 26 26 13 14 14 17 28 28 18 29 29 20 30 31 30 31 31 21 32 33 32 33 33 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.3111 102.4379 111.2885 107.8672 111.8086 106.0506 116.3417 107.1218 109.3933 106.0899 111.5723 105.6717 116.4689 120.4516 118.8123 118.8273 118.9364 116.7406 109.4263 109.8476 109.4329 108.2814 111.9319 110.2857 106.9563 110.3429 108.3455 107.8996 111.9117 110.469 107.7391 120.0199 119.9843 119.9958 120.0027 120.6207 119.3765 119.9961 120.6121 119.3906 109.0152 109.458 110.0434 109.7448 109.8571 108.7108 109.0092 109.1277 109.8189 109.9397 110.2415 108.6876 119.9999 119.9929 120.0072 120.0056 120.0093 119.985 119.9999 119.992 120.0081 110.626 110.582 110.9559 106.9032 108.8318 108.8286 110.5838 110.5759 110.9475 106.9073 108.8474 108.8676 110.2301 109.7967 108.708 109.9411 109.0661 109.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 3 5 7 9 4 7 9 4 4 5 5 7 7 1 8 12 1 1 6 6 8 8 2 2 2 2 2 2 3 3 3 2 2 2 27 27 27 9 9 9 23 23 23 24 24 24 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 11 11 11 4 4 4 5 5 5 9 9 9 9 9 9 6 6 6 12 12 12 12 12 12 15 15 15 16 16 16 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 6 8 12 10 25 26 15 15 15 16 16 16 10 27 10 27 10 27 22 22 22 13 14 13 14 13 14 20 30 31 21 32 33 43 44 45 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 17 28 17 28 18 29 18 29 19 34 19 34 19 35 19 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 36 18 36 17 36 17 36 -172.5175 66.3974 -59.9959 -80.0031 42.8343 159.2209 51.6286 171.2481 -59.9993 67.0264 -52.2291 -179.9951 -165.8146 59.4285 85.0248 -49.7322 -39.9923 -174.7492 -167.1951 -47.498 79.9984 121.9825 -58.0405 -124.4918 55.4852 -0.0008 179.9762 179.9998 59.9516 -59.458 179.9997 59.9162 -59.1276 -55.0517 66.2108 -174.5469 -75.6397 47.6195 163.8671 62.1047 -174.6361 -58.3885 -179.9827 59.2899 -60.7552 58.238 -62.4894 177.4655 -60.7099 178.5627 58.5176 179.9775 -0.1412 0.0006 179.8819 -179.969 -0.3661 0.008 179.6109 -0.0025 179.8786 -179.8852 -0.0042 -0.0146 179.9289 -179.6224 0.3211 -58.8557 59.3861 -179.7515 61.0154 179.2572 -59.8805 -179.5122 -61.2704 59.5919 -58.711 59.5055 -179.5926 60.8702 179.0867 -60.0114 -179.3247 -61.1082 59.7937 -0.0042 179.9553 -179.8853 0.0743 0.0128 -179.9467 -179.9308 0.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 270 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 45 45 45 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= 18145 NPrTT= 88099 LenC2= 15346 LenP2D= 45034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 9.67D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00128 0.00268 0.00324 0.00515 0.00518 0.00572 0.00690 0.00840 0.01031 0.01400 0.01581 0.01935 0.02041 0.02144 0.02158 0.02162 0.02165 0.02170 0.02205 0.02249 0.02515 0.02870 0.03209 0.04671 0.05458 0.05505 0.05549 0.05671 0.05707 0.05734 0.05802 0.05824 0.05839 0.05941 0.06834 0.09095 0.09404 0.09871 0.10249 0.10608 0.10792 0.11292 0.11489 0.11640 0.11823 0.12667 0.12842 0.13289 0.13546 0.13642 0.14273 0.14872 0.15444 0.15687 0.15933 0.15953 0.15979 0.15993 0.16001 0.16008 0.16019 0.16066 0.16093 0.16203 0.16209 0.16540 0.16677 0.17385 0.18484 0.18741 0.20649 0.21891 0.22018 0.22074 0.22409 0.22834 0.23086 0.23602 0.23995 0.24963 0.25266 0.26111 0.26599 0.28535 0.30543 0.31092 0.31282 0.33741 0.33953 0.34209 0.34245 0.34249 0.34258 0.34277 0.34328 0.34371 0.34397 0.34415 0.34444 0.34481 0.34510 0.34516 0.34577 0.34669 0.34944 0.35226 0.35278 0.35283 0.35300 0.35841 0.36521 0.39830 0.40838 0.41503 0.42048 0.42365 0.42503 0.43383 0.44697 0.45466 0.46165 0.46543 0.46613 0.46735 0.47827 0.66811 0.73785 0.89328 RFO step: Lambda=-3.98948948D-08. 1 2 3 0.00154625 0.00000138 0.00000000 0.00000088 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A79 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 4.40339 3.60403 3.25819 3.27920 3.01389 3.25890 3.27954 3.03025 3.48476 2.82216 2.81866 2.79462 2.79364 1.93090 2.92399 2.08793 2.08732 2.08486 2.08568 2.67599 2.67472 2.67104 2.07301 2.66709 2.06687 2.88941 2.09215 2.08892 2.88320 2.09029 2.09179 2.67106 2.06859 2.67521 2.06998 2.07092 2.08543 2.08530 2.09215 2.08500 2.08493 2.08959 2.08666 2.08914 2.07870 1.68719 1.89003 1.88489 1.89017 2.02234 1.67221 2.08907 1.74849 1.94788 1.90068 2.03415 1.76527 2.03809 2.14437 2.05871 2.05706 2.12799 2.02181 2.08457 1.96031 1.90434 1.89172 1.90313 1.92963 1.87252 1.95910 1.89610 1.81755 1.93504 1.95959 1.89140 2.05717 2.10413 2.12186 2.07167 2.12783 2.08362 2.07611 2.09529 2.11170 1.86770 1.91124 1.86611 1.95450 1.95867 1.90290 1.85334 1.90157 1.90076 1.95717 1.94878 1.90063 2.10132 2.07687 2.10498 2.09790 2.08781 2.09748 2.09746 2.09371 2.09202 1.93327 1.92745 1.91666 1.88956 1.90567 1.89043 1.93199 1.93217 1.91777 1.89454 1.89291 1.89350 1.93171 1.93151 1.82895 1.91979 1.92708 1.92324 3.08385 0.91923 -1.35616 -1.25810 0.88811 2.90111 1.35440 -2.72620 -0.43986 1.43981 -0.68010 -2.89784 -1.26844 2.20596 3.06934 0.26055 0.90059 -1.90819 -1.33992 0.76364 2.99259 1.60594 -1.52779 -2.84564 0.30382 -0.61927 2.53019 2.34151 0.21952 -1.83977 3.06469 0.95338 -1.11760 -0.98355 1.14940 -3.06100 -1.32219 0.79015 2.82391 1.47501 -2.69582 -0.66207 2.99967 0.87556 -1.24285 0.88662 -1.23749 2.92729 -1.16803 2.99104 0.87263 -3.13651 -0.00790 -0.00287 3.12574 -3.13850 -0.01145 0.01126 3.13831 -0.00493 3.13097 -3.13388 0.00202 -0.01188 3.13189 -3.13879 0.00498 -1.04846 1.04476 3.12843 1.04603 3.13925 -1.06026 -3.09026 -0.99704 1.08663 -1.05927 1.04244 3.13360 1.01584 3.11756 -1.07447 -3.12877 -1.02705 1.06410 0.00423 -3.13898 -3.13158 0.00839 0.00433 -3.13564 -3.13946 0.00375 -0.00006 0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00066 0.00047 0.00044 0.00045 -0.00017 -0.00012 -0.00013 -0.00069 -0.00063 -0.00064 -0.00012 -0.00008 -0.00013 -0.00016 -0.00012 -0.00017 -0.00017 -0.00013 -0.00018 0.00001 0.00001 0.00009 0.00009 0.00001 0.00003 -0.00007 -0.00005 -0.00009 -0.00001 -0.00010 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00013 -0.00014 -0.00016 -0.00015 -0.00016 -0.00018 -0.00012 -0.00013 -0.00015 0.00007 0.00005 0.00006 0.00003 0.00001 0.00002 0.00007 0.00006 0.00007 0.00008 0.00004 -0.00001 -0.00005 -0.00005 -0.00001 -0.00004 0.00000 -0.00059 0.00010 -0.00018 0.00019 0.00003 0.00005 0.00014 0.00001 0.00011 0.00024 -0.00001 -0.00002 0.00011 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00005 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00024 0.00009 -0.00004 0.00008 0.00002 -0.00007 -0.00006 -0.00007 0.00006 0.00019 -0.00027 -0.00004 0.00012 -0.00007 0.00002 -0.00016 -0.00020 -0.00005 -0.00006 0.00010 -0.00005 -0.00011 0.00009 -0.00002 -0.00001 -0.00011 -0.00006 -0.00009 0.00010 0.00010 0.00004 0.00011 -0.00012 0.00001 -0.00002 0.00009 -0.00006 -0.00001 -0.00001 0.00002 -0.00015 -0.00015 -0.00005 0.00014 0.00009 0.00010 0.00008 -0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00009 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00065 -0.00032 -0.00067 0.00034 0.00035 0.00033 0.00008 0.00014 0.00009 -0.00180 -0.00183 -0.00172 -0.00102 -0.00001 -0.00110 -0.00009 -0.00104 -0.00003 -0.00048 -0.00060 -0.00065 -0.00145 -0.00167 -0.00149 -0.00171 -0.00180 -0.00202 -0.00023 -0.00021 -0.00022 -0.00082 -0.00079 -0.00080 0.00042 0.00039 0.00040 0.00091 0.00105 0.00095 -0.00014 0.00000 -0.00010 -0.00065 -0.00057 -0.00077 -0.00072 -0.00063 -0.00083 -0.00074 -0.00066 -0.00085 -0.00012 -0.00006 0.00010 0.00016 0.00011 0.00019 -0.00012 -0.00004 -0.00005 0.00007 -0.00011 0.00002 0.00009 0.00007 0.00001 -0.00002 -0.00043 -0.00049 -0.00053 -0.00062 -0.00069 -0.00073 -0.00033 -0.00040 -0.00043 -0.00038 -0.00037 -0.00043 -0.00039 -0.00039 -0.00044 -0.00039 -0.00039 -0.00044 0.00002 0.00004 -0.00010 -0.00009 -0.00004 -0.00005 -0.00002 -0.00003 4.40280 3.60413 3.25800 3.27938 3.01393 3.25895 3.27967 3.03026 3.48487 2.82240 2.81865 2.79460 2.79374 1.93091 2.92398 2.08793 2.08731 2.08483 2.08568 2.67598 2.67475 2.67106 2.07306 2.66708 2.06686 2.88935 2.09213 2.08890 2.88323 2.09029 2.09178 2.67104 2.06860 2.67520 2.06999 2.07092 2.08541 2.08531 2.09214 2.08499 2.08493 2.08960 2.08667 2.08913 2.07870 1.68743 1.89011 1.88485 1.89025 2.02235 1.67215 2.08901 1.74842 1.94793 1.90087 2.03388 1.76523 2.03821 2.14430 2.05873 2.05691 2.12779 2.02175 2.08452 1.96041 1.90430 1.89161 1.90321 1.92961 1.87250 1.95900 1.89604 1.81746 1.93514 1.95970 1.89144 2.05728 2.10401 2.12187 2.07164 2.12792 2.08355 2.07610 2.09528 2.11172 1.86755 1.91110 1.86606 1.95463 1.95877 1.90299 1.85341 1.90154 1.90074 1.95713 1.94876 1.90066 2.10134 2.07687 2.10496 2.09791 2.08781 2.09747 2.09745 2.09372 2.09202 1.93324 1.92740 1.91667 1.88955 1.90577 1.89042 1.93201 1.93214 1.91781 1.89455 1.89293 1.89346 1.93172 1.93150 1.82900 1.91975 1.92706 1.92322 3.08320 0.91892 -1.35684 -1.25775 0.88846 2.90144 1.35449 -2.72607 -0.43977 1.43801 -0.68193 -2.89956 -1.26946 2.20595 3.06823 0.26046 0.89955 -1.90822 -1.34040 0.76305 2.99194 1.60449 -1.52946 -2.84714 0.30210 -0.62106 2.52817 2.34128 0.21931 -1.83999 3.06387 0.95259 -1.11840 -0.98313 1.14979 -3.06060 -1.32129 0.79120 2.82485 1.47487 -2.69582 -0.66217 2.99902 0.87499 -1.24362 0.88591 -1.23812 2.92646 -1.16877 2.99038 0.87178 -3.13663 -0.00796 -0.00276 3.12590 -3.13839 -0.01126 0.01113 3.13827 -0.00498 3.13104 -3.13398 0.00204 -0.01179 3.13196 -3.13878 0.00497 -1.04888 1.04427 3.12790 1.04541 3.13856 -1.06099 -3.09058 -0.99743 1.08620 -1.05965 1.04207 3.13317 1.01545 3.11717 -1.07491 -3.12916 -1.02744 1.06366 0.00425 -3.13895 -3.13169 0.00830 0.00429 -3.13570 -3.13947 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.007547 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000664e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 2 3 3 3 4 5 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 3 11 4 5 7 9 6 8 12 15 16 22 10 27 11 23 24 25 26 13 14 17 28 18 29 20 30 31 21 32 33 19 34 19 35 36 37 38 39 40 41 42 43 44 45 2.3302 1.9072 1.7242 1.7353 1.5949 1.7245 1.7355 1.6035 1.8441 1.4934 1.4916 1.4789 1.4783 1.0218 1.5473 1.1049 1.1046 1.1033 1.1037 1.4161 1.4154 1.4135 1.097 1.4114 1.0937 1.529 1.1071 1.1054 1.5257 1.1061 1.1069 1.4135 1.0947 1.4157 1.0954 1.0959 1.1036 1.1035 1.1071 1.1033 1.1033 1.1058 1.1042 1.1055 1.1 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 3 4 4 4 5 5 7 1 1 1 6 6 8 2 2 3 2 2 10 9 9 9 11 11 23 1 1 1 10 10 25 3 3 13 12 12 17 12 12 18 4 4 4 20 20 30 5 5 5 21 21 32 13 13 19 14 14 19 17 17 18 15 15 15 37 37 38 16 16 16 40 40 41 6 6 6 43 43 44 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 5 7 9 7 9 9 6 8 12 8 12 12 15 16 22 10 27 27 11 23 24 23 24 24 10 25 26 25 26 26 13 14 14 17 28 28 18 29 29 20 30 31 30 31 31 21 32 33 32 33 33 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 96.6687 108.2905 107.9961 108.2989 115.8713 95.8108 119.6948 100.181 111.6051 108.901 116.5481 101.1424 116.7741 122.8635 117.9555 117.8611 121.9246 115.841 119.4372 112.3177 109.1109 108.3877 109.0411 110.5599 107.2874 112.2484 108.6384 104.1379 110.8697 112.2764 108.3694 117.8671 120.5577 121.5736 118.6977 121.9158 119.3824 118.9521 120.0512 120.9914 107.0114 109.5062 106.92 111.9845 112.2237 109.028 106.1884 108.9521 108.9055 112.1379 111.657 108.898 120.3965 118.9961 120.6066 120.2006 119.6225 120.1768 120.1757 119.9605 119.8638 110.7682 110.4349 109.8163 108.2639 109.1871 108.3135 110.6948 110.7053 109.8804 108.5493 108.456 108.4895 110.6786 110.6672 104.791 109.9957 110.4134 110.1933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 3 5 7 9 4 7 9 4 4 5 5 7 7 1 8 12 1 1 6 6 8 8 2 2 2 2 2 2 3 3 3 2 2 2 27 27 27 9 9 9 23 23 23 24 24 24 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 3 3 3 11 11 11 4 4 4 5 5 5 9 9 9 9 9 9 6 6 6 12 12 12 12 12 12 15 15 15 16 16 16 22 22 22 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 6 8 12 10 25 26 15 15 15 16 16 16 10 27 10 27 10 27 22 22 22 13 14 13 14 13 14 20 30 31 21 32 33 43 44 45 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 17 28 17 28 18 29 18 29 19 34 19 34 19 35 19 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 36 18 36 17 36 17 176.6917 52.6681 -77.7024 -72.0835 50.8849 166.2212 77.6017 -156.2 -25.2023 82.4952 -38.9666 -166.034 -72.6763 126.3921 175.8599 14.9283 51.6002 -109.3314 -76.7717 43.7536 171.4627 92.0135 -87.5359 -163.0433 17.4073 -35.4813 144.9693 134.1584 12.5776 -105.4109 175.5936 54.6245 -64.0336 -56.3535 65.8557 -175.3822 -75.7561 45.2724 161.7981 84.5121 -154.4594 -37.9337 171.8684 50.1658 -71.2102 50.7998 -70.9028 167.7211 -66.9234 171.374 49.998 -179.7088 -0.4527 -0.1643 179.0918 -179.8227 -0.6558 0.6449 179.8118 -0.2825 179.3914 -179.5579 0.116 -0.6807 179.4444 -179.8395 0.2856 -60.0722 59.8603 179.2459 59.9334 179.8659 -60.7485 -177.0586 -57.1261 62.2595 -60.6919 59.7276 179.542 58.2033 178.6228 -61.5629 -179.2654 -58.8458 60.9685 0.2422 -179.8505 -179.4264 0.4809 0.2482 -179.6592 -179.8775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.15532199999984 AuxInfo=1/0/N:20,21,22,15,16,19,17,18,13,14,10,11,12,9,8,7,6,4,5,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.1,16.1,20.4,21.4/rA:45SP4P4OOOO1O1NCCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3;s2;s3;s2;s9;s1s10;s3;s12;s12;s4;s5;s13;s14;s17s18;s15;s16;s6;s10;s10;s11;s11;s9;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.922282 0.000000 2.104397 5.235870 0.000000 6.449062 1.627254 6.852399 0.000000 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2.840236 1.411363 8.581999 9.139621 2.452255 0.000000 5.837786 6.655616 4.652491 7.058650 8.052729 5.290718 5.233830 5.549784 7.337115 6.916760 5.968751 2.808723 2.453058 2.450744 8.234085 8.250938 1.413462 1.415658 0.000000 6.152028 3.931767 5.072298 2.429875 5.004037 6.244792 4.825881 3.498787 4.208544 4.263962 5.480152 6.040540 5.752814 7.366211 1.529008 5.880095 6.908103 8.286903 8.089057 0.000000 8.809241 4.053393 8.998811 4.856322 2.412791 10.727608 4.688529 8.317592 4.902966 6.363073 6.936975 9.005883 7.932558 10.262621 5.572179 1.525725 8.316567 10.549446 9.656185 7.015073 0.000000 3.695113 7.360270 2.756372 7.148789 9.000896 1.478851 7.275093 3.307236 6.772327 5.412117 5.228567 4.172077 5.395781 4.443990 7.103892 10.111859 6.576438 5.825007 6.758103 6.298169 11.393960 0.000000 2.965212 2.941957 2.979869 3.107071 4.392723 4.435878 3.567917 2.230414 2.115596 1.104883 2.174956 4.215948 4.251158 5.524335 3.180467 5.671127 5.595074 6.607902 6.638014 3.405411 6.804662 4.724959 0.000000 3.132998 3.695451 4.229950 4.293666 4.638698 5.459842 4.553631 3.847387 2.106108 1.104560 2.194230 5.515094 5.637222 6.691832 4.145998 6.083436 6.911559 7.791529 7.886715 4.686533 6.908310 5.539392 1.779366 0.000000 2.489859 3.092872 3.130381 4.214578 4.433883 4.698494 2.662353 3.519180 2.717620 2.197187 1.103260 3.320308 3.105770 4.438396 5.044777 5.408075 4.123011 5.198484 5.066603 5.527703 6.566158 5.583934 2.596674 3.108245 0.000000 2.425639 4.027424 4.159685 5.278216 4.957769 5.435547 4.088340 4.588771 2.898231 2.215187 1.103695 4.757810 4.821081 5.691389 5.783726 6.133512 5.808268 6.548865 6.599025 6.404143 6.990691 6.020178 3.103149 2.508817 1.789637 0.000000 4.795308 2.356734 5.633443 3.558448 2.501961 7.193542 3.517121 5.130637 1.021786 2.171237 3.031865 6.348148 5.918081 7.627875 3.814781 3.947397 6.920034 8.421524 8.110444 5.008250 4.569689 7.581007 3.007379 2.417255 3.330911 3.054327 0.000000 4.164678 3.393872 2.942243 3.674460 4.988813 4.489110 2.302194 2.989023 4.154917 3.933831 3.565345 2.202532 1.096989 3.472525 4.825899 5.488755 2.173188 3.937094 3.441356 4.878028 6.959395 5.636907 3.548350 5.000767 2.693165 4.470558 5.047833 0.000000 4.117140 7.352795 2.970714 7.591802 9.000590 2.475538 6.458232 4.404410 7.323686 6.278331 5.323614 2.179477 3.456995 1.093742 8.276298 9.717843 3.929752 2.185845 3.447976 7.800744 11.108075 3.855996 5.860989 6.910057 4.995527 6.006084 8.141251 4.372171 0.000000 5.642008 2.840598 5.413515 2.135463 3.515759 6.816538 4.250266 4.133967 2.546995 3.027476 4.495283 6.452683 6.096439 7.847394 1.107119 4.734911 7.276323 8.784100 8.536048 2.197952 5.622748 6.904985 2.701984 3.259738 4.738590 5.151356 3.081748 5.111121 8.305299 0.000000 7.190673 3.405342 6.584460 2.100751 3.682846 8.003241 4.700992 5.176375 3.887906 4.644949 5.983425 7.351972 6.756203 8.754378 1.105407 4.429624 7.754428 9.531655 9.090303 2.199618 5.273633 8.170368 4.241627 5.025597 5.983964 6.673429 4.351320 5.707367 9.330190 1.801567 0.000000 7.522228 2.947147 7.468446 3.980547 2.126032 9.197281 2.878572 6.986544 4.250267 5.508688 5.750174 7.160566 5.975190 8.338696 5.178279 1.106134 6.202460 8.490591 7.522119 6.397567 2.196203 10.064192 5.843274 6.330464 5.098612 5.954683 4.281272 5.083348 9.257093 5.386832 5.231044 0.000000 8.110788 3.022544 7.757937 3.261875 2.126027 9.462519 3.508678 6.919547 4.451385 5.764878 6.411613 7.678648 6.530780 8.966291 4.224090 1.106926 6.922308 9.240576 8.317746 5.455756 2.190815 10.170337 5.866757 6.518737 5.891483 6.803454 4.591799 5.511362 9.851390 4.658661 3.965164 1.800542 0.000000 6.089624 5.128721 4.968229 5.557448 6.328556 6.162378 3.601424 5.336114 6.199354 6.204658 5.546755 3.423991 2.167063 3.930689 6.914951 6.294482 1.094650 3.447673 2.184414 7.032066 7.704709 7.522625 5.984409 7.285637 4.489743 6.197621 6.932205 2.482310 5.024315 7.335262 7.614231 5.538511 6.292215 0.000000 6.087179 8.303408 5.011004 8.666388 9.810152 4.927437 7.028835 6.259652 8.662322 7.921038 6.832384 3.429001 3.935618 2.172588 9.653754 10.192240 3.445139 1.095389 2.182416 9.311113 11.587369 6.333371 7.606708 8.729688 6.169326 7.403577 9.439643 5.032466 2.516021 9.843990 10.611012 9.510075 10.304318 4.354646 0.000000 6.864731 7.421367 5.748341 7.857670 8.704658 6.340796 5.919624 6.612732 8.212456 7.892562 6.921021 3.904605 3.444336 3.441712 9.103253 8.745584 2.178524 2.179460 1.095882 9.000561 10.112715 7.808773 7.655238 8.881673 5.972171 7.482492 8.944622 4.341959 4.353167 9.451615 9.903131 7.933554 8.801260 2.518102 2.511965 0.000000 5.221593 3.903669 4.016180 2.681485 5.261153 5.142481 4.577086 2.424500 4.015162 3.725341 4.785470 5.096703 4.986044 6.391498 2.179989 6.225125 6.231129 7.392479 7.325265 1.103563 7.455913 5.219484 2.715509 4.197984 4.857639 5.781820 4.921817 4.219372 6.762107 2.551154 3.112717 6.591643 5.921296 6.503995 8.393046 8.291158 0.000000 6.870623 4.347231 5.509062 2.674677 5.383465 6.647734 5.025262 3.961541 4.975621 5.125986 6.210441 6.223320 5.807789 7.504798 2.175716 6.012696 6.821416 8.299529 8.001438 1.103492 7.206474 6.808798 4.250738 5.669516 6.092810 7.174754 5.798583 4.958464 8.010737 3.109560 2.531336 6.486799 5.412940 6.857892 9.313036 8.841707 1.788528 0.000000 6.704093 4.831322 5.738953 3.402987 5.751166 6.732066 5.854321 4.154337 4.855052 4.830401 6.154575 6.898101 6.742906 8.185153 2.170556 6.690733 7.942044 9.185676 9.080064 1.107120 7.695120 6.546728 3.997969 5.025587 6.353600 7.030187 5.553112 5.909104 8.517290 2.543728 2.556051 7.304499 6.271370 8.112231 10.182642 10.016700 1.801846 1.791972 0.000000 8.627343 4.297031 9.090152 5.396770 2.665619 10.807334 4.882000 8.554796 4.855061 6.282900 6.722952 9.110270 8.101249 10.323594 6.105953 2.175997 8.488322 10.618874 9.773432 7.576603 1.103335 11.480949 6.886639 6.755126 6.409423 6.605223 4.345345 7.183454 11.136784 5.980827 5.931885 2.537923 3.106268 7.928130 11.630550 10.232101 7.914185 7.885230 8.246855 0.000000 9.131151 4.339801 9.317695 4.884705 2.657647 11.021841 5.269569 8.489646 5.019698 6.495636 7.283073 9.512112 8.509877 10.825898 5.314832 2.176100 9.019470 11.217577 10.389521 6.794203 1.103295 11.561780 6.894628 6.918341 7.043776 7.365207 4.638563 7.483406 11.623816 5.326141 4.849425 3.109709 2.535227 8.465079 12.278352 10.910810 7.357478 7.024431 7.341796 1.791398 0.000000 9.717872 4.909856 9.798618 5.610459 3.388716 11.532891 5.326543 9.134011 5.920692 7.361459 7.859336 9.653531 8.488745 10.867377 6.404030 2.167478 8.718281 11.034132 10.036948 7.788745 1.105763 12.266120 7.759076 7.960759 7.393274 7.924945 5.638397 7.551024 11.767174 6.572845 6.035329 2.547980 2.537457 7.995155 12.051382 10.391192 8.263154 7.856106 8.497656 1.792351 1.792696 0.000000 4.222946 7.134664 2.974258 6.680450 8.763527 2.135316 7.191354 2.957581 6.628152 5.360536 5.472755 4.489200 5.543415 4.971980 6.487218 9.867401 6.781973 6.323701 7.115119 5.522976 11.154922 1.104215 4.516230 5.489977 5.817897 6.359315 7.479655 5.629267 4.546410 6.364199 7.510140 9.914101 9.826548 7.647502 6.919359 8.172601 4.482434 6.000245 5.679208 11.332095 11.244096 12.022510 0.000000 3.228378 7.310962 3.050967 7.258195 8.864970 2.136170 7.356014 3.622423 6.479453 5.041002 4.853049 4.629194 5.816076 4.979396 7.136392 10.074173 7.051262 6.383432 7.293655 6.491439 11.267170 1.105524 4.515380 4.981426 5.402155 5.509337 7.185945 5.972827 4.399358 6.768232 8.205576 10.061493 10.230446 7.973791 6.910144 8.358773 5.445084 7.151202 6.679236 11.267634 11.405640 12.194197 1.810065 0.000000 4.574369 8.414594 3.653310 8.182116 10.071579 2.056110 8.247033 4.308212 7.859063 6.492414 6.219793 4.794416 6.101520 4.769106 8.146220 11.153552 7.161096 6.072536 7.150643 7.264328 12.456096 1.100000 5.820919 6.604077 6.538451 6.964783 8.663323 6.473744 3.991946 7.980235 9.201560 11.069995 11.196473 8.159767 6.407951 8.147904 6.194035 7.707721 7.477539 12.542945 12.642347 13.311805 1.810139 1.808793 0.000000 0.3048495 0.1310001 0.1127845 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 88099 LenC2= 15139 LenP2D= 43711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.07D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 279 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2018.24075527292 -2017.54878548529 0.691969787627 -2018.53476716758 -0.985981682285 -2019.02472597851 -0.489958810935 -2019.06114978671 -0.036423808197 -2019.07553096002 -0.014381173314 -2019.07705475115 -0.001523791130 -2019.07745862923 -0.000403878081 -2019.07753936620 -0.000080736971 -2019.07755749108 -0.000018124875 -2019.07756338487 -0.000005893789 -2019.07776242544 -0.000199040574 -2019.07776261844 -0.000000193002 -2019.07776270748 -0.000000089038 -2019.07776307900 -0.000000371519 -2019.07776310626 -0.000000027259 -2019.07776310794 -0.000000001680 -2019.07776310820 -0.000000000259 -2019.07776310823 -0.000000000029 -2019.07776310830 -0.000000000074 -2019.07776311 20 2.014034066139e+03 -9.791310993787e+03 3.243817499699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81873295e-01 -2.16487355e+00 1.85271198e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 15 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019840182 0.032794838 0.069053708 0.000826208 0.020567568 -0.007094954 -0.013023854 -0.025918997 0.011556304 -0.034337052 0.002751312 -0.028251413 0.011718407 -0.016491547 0.055877413 0.036126242 0.012043106 0.049934788 0.042162457 0.001952675 -0.067226338 -0.036565113 0.037566938 -0.082300630 -0.005415595 0.016732284 0.029447197 0.006266532 0.009752200 -0.006012220 -0.005755925 -0.008419839 -0.012663544 0.000001693 -0.020932372 -0.002122984 -0.007035145 0.004314523 -0.012963388 0.007031948 -0.001144003 0.011857940 -0.024284711 -0.001954250 0.016833954 0.001736465 -0.032631301 -0.008401944 -0.004477377 -0.005902002 -0.007463105 0.004897353 -0.003860846 0.009528670 -0.001857775 -0.012054944 -0.001199496 -0.001666684 0.001341892 -0.006526503 0.001261333 0.002083888 0.006840517 0.015675635 0.002339630 -0.019501492 0.004545617 -0.001069286 -0.005100422 0.001035746 0.005011398 0.001424703 -0.004063466 -0.007176799 -0.002675637 0.003051231 -0.000016010 0.007379347 -0.011748745 0.003008859 0.002355967 -0.002619981 0.006091228 -0.003819441 0.002334195 0.004105380 0.004921647 -0.000644492 0.007828775 0.009079630 0.002487523 -0.007517170 0.007336080 0.003250245 -0.000486991 -0.008269361 -0.008886851 -0.001393513 -0.005417706 -0.002722009 -0.002309710 -0.005223162 0.002503186 -0.003065722 0.005066308 -0.000397027 -0.006790474 0.000038467 -0.001142014 0.005384888 -0.001672170 -0.000586641 -0.005456318 -0.002674606 -0.004344524 -0.000733247 0.005709583 0.006386530 -0.000132744 0.000343750 -0.004961184 -0.000616520 0.004632136 -0.000933985 -0.006206151 -0.003049304 0.001749500 -0.008280533 -0.007133090 -0.000843000 0.004062365 -0.007528321 0.003424920 0.000827544 0.005073121 0.082300630 0.017241478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2019.16753144869 -2019.16758775997 -0.000056311278 -2019.16757944177 0.000008318199 -2019.16758894821 -0.000009506444 -2019.16758912521 -0.000000176993 -2019.16758919872 -0.000000073516 -2019.16758920263 -0.000000003911 -2019.16758920313 -0.000000000497 -2019.16758920327 -0.000000000136 -2019.16758920323 0.000000000033 -2019.16758920 10 2.011306473037e+03 -9.632638958997e+03 3.167151338838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-4.687973 -4.663085 -4.661565 -4.659883 -0.960778 -0.949083 -0.921643 -0.876484 -0.871177 -0.832007 -0.785534 -0.720642 -0.697790 -0.691652 -0.682424 -0.677537 -0.647231 -0.630328 -0.582634 -0.569553 -0.558333 -0.552758 -0.549781 -0.529083 -0.512250 -0.482135 -0.468902 -0.460309 -0.433895 -0.427471 -0.423818 -0.418684 -0.412483 -0.410929 -0.405618 -0.401242 -0.393275 -0.385724 -0.376217 -0.372797 -0.365015 -0.361840 -0.358445 -0.348925 -0.341895 -0.337045 -0.329441 -0.327531 -0.325945 -0.313784 -0.311976 -0.308073 -0.305590 -0.302129 -0.295495 -0.282473 -0.256625 -0.250473 -0.247228 -0.244407 -0.241097 -0.237526 -0.232144 -0.226020 -0.225300 -0.219689 -0.201193 -0.082296 -0.054138 -0.044381 -0.038640 -0.016412 0.012084 0.015593 0.038914 0.041117 0.054191 0.066396 0.081618 0.083465 0.090802 0.096614 0.098297 0.103042 0.108871 0.120686 0.122115 0.125862 0.129156 0.132526 0.141527 0.143710 0.147671 0.156651 0.160943 0.165663 0.166874 0.169332 0.175035 0.176567 0.179946 0.182466 0.188805 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74111 1.22725 0.97893 1.00805 1.07455 0.89635 1.79862 1.80418 1.79050 0.21137 0.21080 0.21301 0.69508 0.76208 0.57958 0.66442 0.81867 0.54804 0.74224 1.22734 0.95372 1.02742 1.04278 0.20167 1.82997 1.83087 1.82810 0.16506 0.16495 0.16617 0.56358 0.57553 0.53530 0.22606 0.23003 0.27323 0.74232 1.22719 0.95571 1.02552 1.01855 0.50391 1.82925 1.83086 1.82857 0.16512 0.16490 0.16600 0.55667 0.57801 0.53490 0.15008 0.35512 0.42462 1.13245 0.85935 0.93930 0.95730 1.22868 1.08799 1.07875 0.45926 0.34796 0.40210 1.13244 0.85937 0.93695 0.96439 1.13011 1.05799 1.20750 0.43137 0.33308 0.49393 1.13244 0.85938 0.93858 0.95697 1.12840 0.98938 1.27628 0.45979 0.27120 0.50473 1.13269 0.85910 0.95939 1.01647 1.03706 1.07754 1.20694 0.41295 0.43639 0.49697 1.13270 0.85911 0.95781 1.02831 0.99008 1.19639 1.12555 0.36882 0.49960 0.45882 1.15916 0.83133 0.80114 0.80295 1.06716 1.02785 1.00969 0.37910 0.34344 0.33985 1.17435 0.81424 0.73186 0.61829 0.78080 0.85845 0.98372 0.01699 0.12469 0.20586 1.17440 0.81414 0.71919 0.79511 0.79258 0.90094 0.92626 0.08590 0.21285 0.25535 1.17437 0.81401 0.73744 0.61552 0.92534 0.86450 0.82099 -0.06188 -0.01506 0.25772 1.17442 0.81396 0.75942 0.56481 0.97184 0.89773 0.73088 0.20738 -0.05008 0.20268 1.17441 0.81405 0.75625 0.54992 0.91263 0.94554 0.74647 0.06195 0.07100 0.21313 1.17447 0.81422 0.75124 0.60728 0.89404 0.72483 0.94457 0.14166 0.07204 0.10844 1.17445 0.81426 0.74937 0.60285 0.91870 0.70289 0.94628 0.11169 0.05425 0.13590 1.17442 0.81413 0.75817 0.52325 0.92169 0.93020 0.74991 0.02105 0.10344 0.23202 1.17442 0.81415 0.75619 0.51960 0.93782 0.90696 0.75920 0.15086 -0.04692 0.24356 1.17445 0.81415 0.75908 0.53030 0.91585 0.93665 0.74184 -0.00714 0.12164 0.23820 1.17422 0.81434 0.72593 0.69144 0.93736 0.90402 0.87809 0.21909 0.17856 0.14850 1.17423 0.81436 0.72718 0.67590 0.89161 0.92388 0.90083 0.16381 0.20964 0.17848 1.17438 0.81439 0.74989 0.66931 0.97910 0.67193 0.97194 0.20167 0.04907 0.19207 0.50507 0.19277 0.51230 0.24911 0.50520 0.18259 0.50915 0.22139 0.48458 0.15615 0.50219 0.17756 0.51160 0.21033 0.51288 0.26306 0.51650 0.26655 0.51268 0.25145 0.51471 0.26586 0.51374 0.23731 0.51514 0.25131 0.51532 0.25239 0.50379 0.20704 0.50894 0.26324 0.50715 0.29867 0.50875 0.26247 0.50876 0.26166 0.50689 0.28225 0.51024 0.24448 0.51079 0.25551 0.51177 0.24793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S P P O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.022585 1.415983 0.942709 -0.493151 -0.547133 -0.517161 -0.635488 -0.617165 -0.761671 -0.309256 -0.676715 -0.132955 -0.273036 -0.245341 -0.232796 -0.210648 -0.228294 -0.215848 -0.225017 -0.671543 -0.659916 -0.473746 0.302163 0.238583 0.312216 0.269464 0.359267 0.320244 0.278075 0.224058 0.216953 0.235870 0.219439 0.248948 0.233557 0.232288 0.289174 0.227814 0.194179 0.228775 0.229582 0.210856 0.245281 0.233694 0.240293 0.00000 -5.51126161e-01 3.03806489e-01 6.78827432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4008 0.7722 1.7254 2.3528 -132.4635 -137.0224 -153.0502 1.4189 -10.5116 -1.9469 8.3818 3.8230 -12.2048 1.4189 -10.5116 -1.9469 -24.8838 52.2774 -29.4525 8.3794 -20.3803 -43.0233 -29.3679 27.5224 -40.6960 8.6153 -7267.9117 -3194.8676 -1975.6939 -575.2140 723.3593 -478.7872 171.4676 868.7303 232.5098 -1549.2138 -1666.5594 -910.9751 6.4396 134.9964 -198.4284 0 -2019.1675892 4.595E-9 1.712E-5 6.231678,2.8423061,-9.0739841,1.0549386,-7.8151149,-1.4474461 C01 [X(C13H23N1O5P2S1)] -0.5511262 0.3038065 0.6788274 @ -0.000000306 -0.000007928 -0.000062050 -0.000026935 0.000042825 -0.000058703 -0.000014501 0.000006791 0.000088888 0.000049031 -0.000039347 0.000053928 0.000011075 0.000007997 0.000015961 0.000025332 0.000017468 -0.000002107 0.000017653 -0.000016888 -0.000009139 -0.000003651 0.000006048 -0.000019772 -0.000046615 0.000006146 -0.000001363 0.000025818 -0.000010743 -0.000003536 -0.000023011 -0.000015778 0.000018257 0.000001886 -0.000014339 0.000002435 0.000002202 0.000004610 0.000000323 0.000000696 0.000018282 -0.000019345 -0.000023411 0.000039605 -0.000014885 -0.000013092 -0.000040627 -0.000011433 0.000007951 0.000007203 0.000004592 0.000001203 0.000004400 -0.000003253 0.000003340 0.000005996 -0.000005608 0.000008702 -0.000001400 0.000017373 0.000009406 -0.000005453 0.000001411 -0.000007843 0.000006434 0.000003853 -0.000004388 0.000002350 -0.000001320 -0.000005785 -0.000000535 -0.000000619 0.000002088 0.000003048 -0.000001972 0.000005610 0.000002493 0.000000722 0.000014192 -0.000009185 0.000003965 -0.000004255 0.000002400 0.000002238 -0.000000797 0.000005211 0.000000849 0.000001327 -0.000015322 0.000006626 -0.000003205 -0.000003729 0.000003067 0.000006253 0.000001106 -0.000001461 0.000003222 0.000001866 -0.000000153 0.000004514 0.000001035 -0.000004683 0.000002515 0.000007719 -0.000000327 0.000004050 0.000006047 -0.000004819 -0.000006812 -0.000000346 0.000001480 -0.000001058 -0.000006109 -0.000000575 -0.000008771 -0.000005234 -0.000000399 0.000003670 -0.000009744 -0.000004686 0.000001399 -0.000010558 -0.000002667 0.000001277 -0.000010400 -0.000003892 -0.000007590 0.000005666 0.000007601 -0.000006489 0.000003286 0.000002444 -0.000005898 0.000007631 0.000002749 344.15532199999984 AuxInfo=1/0/N:22,19,17,18,13,14,12,8,6,3;20,21,15,16,10,11,9,7,4,5,2,1/E:(3,4)(5,6);(1,2)(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;8.1,11.4,12.1/rA:45S1P4POOOO1O1NCCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s2;s3;s2;s9;s1s10;s3;s12;s12;s4;s5;s13;s14;s17s18;s15;s16;s6;s10;s10;s11;s11;s9;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000089130 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H23NO5P2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.15532199999984 0 1 AuxInfo=1/0/N:22,19,17,18,13,14,12,8,6,3;20,21,15,16,10,11,9,7,4,5,2,1/E:(3,4)(5,6);(1,2)(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;8.1,11.4,12.1/rA:45S1P4POOOO1O1NCCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s2;s3;s2;s9;s1s10;s3;s12;s12;s4;s5;s13;s14;s17s18;s15;s16;s6;s10;s10;s11;s11;s9;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6130.inp" -scrdir="/scratch/" chk=000089130-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 000089130 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 32 31 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000081 0.071295 0.025770 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.318822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2435.0134935858 290 656 290 97 97 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.15532199999984 AuxInfo=1/0/N:22,19,17,18,13,14,12,8,6,3;20,21,15,16,10,11,9,7,4,5,2,1/E:(3,4)(5,6);(1,2)(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;8.1,11.4,12.1/rA:45S1P4POOOO1O1NCCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s2;s3;s2;s9;s1s10;s3;s12;s12;s4;s5;s13;s14;s17s18;s15;s16;s6;s10;s10;s11;s11;s9;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121227 0.000000 2.330173 4.988743 0.000000 5.775985 1.724158 5.057441 0.000000 6.535964 1.735275 6.685272 2.803895 0.000000 3.141832 6.705350 1.735456 6.651645 8.397433 0.000000 4.979264 1.594884 4.618321 2.686170 2.823135 6.336585 0.000000 3.279129 4.280803 1.603541 3.891408 5.970656 2.840907 4.291094 0.000000 4.216528 1.724538 4.738142 2.795332 2.567326 6.339660 2.871012 4.151379 0.000000 2.875079 2.802818 3.606346 3.509817 4.008553 5.070227 3.492880 3.217627 1.478329 0.000000 1.907169 3.468123 3.177918 4.491341 4.717802 4.597494 3.492748 3.501199 2.513343 1.547310 0.000000 3.407949 5.258568 1.844058 5.500956 6.916284 2.765729 4.332371 2.938710 5.470753 4.666968 3.891067 0.000000 4.153762 4.441751 2.801250 4.753033 6.013629 4.076460 3.260645 3.334658 5.051672 4.627118 3.970969 1.416075 0.000000 4.138447 6.622735 2.838641 6.904423 8.243550 2.971305 5.589987 4.146151 6.796038 5.921681 4.967767 1.415403 2.471342 0.000000 6.123772 2.827990 5.492794 1.493425 3.589120 6.914511 4.064589 4.096845 3.162195 3.695374 5.015225 6.337303 5.843782 7.738971 0.000000 7.700069 2.768154 7.651134 3.564635 1.491573 9.382728 3.264159 6.969100 3.984229 5.367529 5.897447 7.584277 6.478009 8.851631 4.542186 0.000000 5.338089 5.306708 4.120617 5.701459 6.694137 5.174070 3.874413 4.717722 6.130482 5.875982 5.104261 2.434208 1.413455 2.836100 6.937855 6.883813 0.000000 5.330109 7.220103 4.145729 7.574982 8.740579 4.362195 5.957954 5.315915 7.624102 6.936133 5.911477 2.435024 2.840236 1.411363 8.581999 9.139621 2.452255 0.000000 5.837785 6.655616 4.652492 7.058650 8.052730 5.290719 5.233830 5.549784 7.337115 6.916760 5.968750 2.808723 2.453057 2.450744 8.234085 8.250938 1.413461 1.415658 0.000000 6.152027 3.931768 5.072296 2.429875 5.004037 6.244791 4.825881 3.498786 4.208544 4.263962 5.480152 6.040540 5.752814 7.366211 1.529008 5.880095 6.908102 8.286902 8.089057 0.000000 8.809240 4.053392 8.998810 4.856321 2.412790 10.727608 4.688528 8.317592 4.902966 6.363073 6.936975 9.005882 7.932557 10.262621 5.572178 1.525724 8.316567 10.549445 9.656184 7.015072 0.000000 3.695114 7.360271 2.756372 7.148789 9.000896 1.478851 7.275094 3.307236 6.772327 5.412117 5.228567 4.172078 5.395782 4.443991 7.103892 10.111859 6.576438 5.825008 6.758103 6.298169 11.393959 0.000000 2.965212 2.941957 2.979868 3.107071 4.392724 4.435878 3.567918 2.230414 2.115597 1.104883 2.174955 4.215948 4.251158 5.524336 3.180468 5.671127 5.595074 6.607902 6.638014 3.405411 6.804661 4.724959 0.000000 3.132997 3.695451 4.229950 4.293666 4.638699 5.459842 4.553632 3.847387 2.106108 1.104560 2.194230 5.515094 5.637222 6.691832 4.145999 6.083436 6.911559 7.791528 7.886715 4.686533 6.908310 5.539392 1.779366 0.000000 2.489859 3.092872 3.130381 4.214577 4.433883 4.698494 2.662353 3.519180 2.717620 2.197187 1.103261 3.320308 3.105770 4.438397 5.044776 5.408075 4.123010 5.198484 5.066603 5.527702 6.566157 5.583934 2.596674 3.108245 0.000000 2.425639 4.027424 4.159686 5.278217 4.957770 5.435548 4.088341 4.588772 2.898232 2.215187 1.103696 4.757810 4.821081 5.691389 5.783727 6.133512 5.808267 6.548865 6.599024 6.404144 6.990690 6.020179 3.103149 2.508817 1.789637 0.000000 4.795308 2.356734 5.633443 3.558447 2.501961 7.193542 3.517121 5.130637 1.021786 2.171237 3.031866 6.348148 5.918081 7.627876 3.814780 3.947397 6.920034 8.421524 8.110444 5.008249 4.569688 7.581007 3.007379 2.417255 3.330911 3.054328 0.000000 4.164678 3.393873 2.942244 3.674460 4.988814 4.489111 2.302194 2.989024 4.154918 3.933832 3.565345 2.202533 1.096989 3.472526 4.825899 5.488755 2.173188 3.937094 3.441356 4.878028 6.959394 5.636907 3.548351 5.000767 2.693165 4.470559 5.047833 0.000000 4.117140 7.352796 2.970715 7.591802 9.000591 2.475539 6.458233 4.404410 7.323686 6.278331 5.323614 2.179476 3.456995 1.093742 8.276298 9.717843 3.929751 2.185845 3.447976 7.800743 11.108074 3.855997 5.860989 6.910057 4.995527 6.006084 8.141251 4.372171 0.000000 5.642008 2.840598 5.413515 2.135463 3.515760 6.816539 4.250267 4.133967 2.546995 3.027476 4.495283 6.452683 6.096439 7.847395 1.107119 4.734911 7.276324 8.784100 8.536048 2.197951 5.622748 6.904984 2.701984 3.259739 4.738590 5.151357 3.081748 5.111121 8.305299 0.000000 7.190674 3.405342 6.584460 2.100751 3.682845 8.003242 4.700992 5.176375 3.887905 4.644950 5.983425 7.351972 6.756203 8.754379 1.105408 4.429623 7.754428 9.531655 9.090303 2.199619 5.273633 8.170368 4.241628 5.025598 5.983964 6.673430 4.351320 5.707367 9.330190 1.801567 0.000000 7.522227 2.947146 7.468446 3.980546 2.126032 9.197281 2.878571 6.986544 4.250267 5.508688 5.750174 7.160566 5.975189 8.338697 5.178279 1.106134 6.202460 8.490590 7.522119 6.397567 2.196203 10.064192 5.843274 6.330464 5.098611 5.954683 4.281271 5.083348 9.257093 5.386833 5.231043 0.000000 8.110787 3.022543 7.757937 3.261875 2.126027 9.462519 3.508677 6.919547 4.451385 5.764878 6.411613 7.678648 6.530779 8.966291 4.224090 1.106925 6.922308 9.240576 8.317746 5.455756 2.190814 10.170337 5.866757 6.518737 5.891482 6.803454 4.591798 5.511362 9.851390 4.658661 3.965164 1.800541 0.000000 6.089624 5.128721 4.968229 5.557448 6.328556 6.162378 3.601424 5.336114 6.199354 6.204658 5.546754 3.423991 2.167062 3.930689 6.914951 6.294482 1.094651 3.447672 2.184414 7.032065 7.704709 7.522625 5.984409 7.285637 4.489743 6.197621 6.932205 2.482310 5.024314 7.335262 7.614231 5.538511 6.292215 0.000000 6.087179 8.303408 5.011005 8.666389 9.810153 4.927437 7.028836 6.259652 8.662323 7.921038 6.832384 3.429001 3.935619 2.172588 9.653755 10.192241 3.445139 1.095389 2.182416 9.311113 11.587368 6.333371 7.606708 8.729688 6.169327 7.403577 9.439643 5.032467 2.516021 9.843991 10.611013 9.510075 10.304318 4.354646 0.000000 6.864730 7.421367 5.748341 7.857670 8.704658 6.340796 5.919624 6.612732 8.212456 7.892562 6.921021 3.904604 3.444335 3.441712 9.103252 8.745584 2.178524 2.179459 1.095882 9.000560 10.112714 7.808773 7.655238 8.881672 5.972170 7.482491 8.944621 4.341958 4.353166 9.451615 9.903131 7.933554 8.801261 2.518102 2.511964 0.000000 5.221594 3.903670 4.016180 2.681485 5.261154 5.142481 4.577087 2.424500 4.015163 3.725341 4.785470 5.096703 4.986044 6.391499 2.179989 6.225125 6.231129 7.392479 7.325266 1.103562 7.455912 5.219484 2.715510 4.197984 4.857640 5.781821 4.921817 4.219372 6.762107 2.551154 3.112718 6.591643 5.921296 6.503994 8.393046 8.291158 0.000000 6.870623 4.347231 5.509061 2.674677 5.383465 6.647734 5.025262 3.961540 4.975621 5.125986 6.210441 6.223319 5.807789 7.504798 2.175716 6.012695 6.821416 8.299529 8.001438 1.103492 7.206473 6.808797 4.250738 5.669517 6.092809 7.174754 5.798583 4.958464 8.010736 3.109560 2.531336 6.486799 5.412939 6.857891 9.313036 8.841707 1.788527 0.000000 6.704093 4.831322 5.738952 3.402988 5.751166 6.732066 5.854321 4.154337 4.855052 4.830401 6.154574 6.898101 6.742906 8.185153 2.170557 6.690732 7.942044 9.185676 9.080064 1.107120 7.695120 6.546727 3.997969 5.025587 6.353600 7.030187 5.553111 5.909104 8.517290 2.543728 2.556051 7.304499 6.271370 8.112230 10.182642 10.016700 1.801846 1.791973 0.000000 8.627343 4.297030 9.090152 5.396770 2.665618 10.807334 4.882000 8.554796 4.855061 6.282900 6.722953 9.110270 8.101248 10.323594 6.105953 2.175997 8.488322 10.618873 9.773432 7.576603 1.103335 11.480949 6.886640 6.755126 6.409422 6.605223 4.345345 7.183454 11.136783 5.980828 5.931884 2.537923 3.106267 7.928130 11.630550 10.232101 7.914185 7.885229 8.246855 0.000000 9.131151 4.339801 9.317695 4.884706 2.657647 11.021841 5.269569 8.489646 5.019698 6.495636 7.283073 9.512113 8.509877 10.825899 5.314832 2.176100 9.019471 11.217578 10.389521 6.794203 1.103296 11.561780 6.894629 6.918341 7.043776 7.365207 4.638563 7.483406 11.623817 5.326141 4.849425 3.109710 2.535228 8.465079 12.278352 10.910811 7.357478 7.024432 7.341797 1.791398 0.000000 9.717872 4.909855 9.798617 5.610459 3.388716 11.532891 5.326542 9.134011 5.920692 7.361460 7.859336 9.653531 8.488745 10.867377 6.404029 2.167478 8.718281 11.034131 10.036948 7.788745 1.105763 12.266120 7.759076 7.960760 7.393274 7.924945 5.638397 7.551024 11.767174 6.572845 6.035329 2.547980 2.537457 7.995155 12.051382 10.391192 8.263155 7.856106 8.497657 1.792351 1.792697 0.000000 4.222946 7.134664 2.974257 6.680450 8.763527 2.135316 7.191354 2.957581 6.628152 5.360536 5.472755 4.489199 5.543415 4.971980 6.487217 9.867401 6.781973 6.323701 7.115119 5.522975 11.154921 1.104215 4.516230 5.489976 5.817897 6.359315 7.479654 5.629266 4.546410 6.364199 7.510140 9.914100 9.826548 7.647502 6.919359 8.172601 4.482434 6.000244 5.679207 11.332094 11.244096 12.022509 0.000000 3.228378 7.310963 3.050967 7.258195 8.864970 2.136170 7.356015 3.622423 6.479453 5.041002 4.853049 4.629194 5.816077 4.979396 7.136392 10.074173 7.051262 6.383433 7.293655 6.491438 11.267170 1.105524 4.515381 4.981426 5.402156 5.509337 7.185945 5.972827 4.399358 6.768232 8.205576 10.061493 10.230446 7.973791 6.910144 8.358773 5.445084 7.151202 6.679236 11.267634 11.405641 12.194197 1.810065 0.000000 4.574369 8.414595 3.653310 8.182116 10.071580 2.056110 8.247034 4.308212 7.859063 6.492415 6.219793 4.794416 6.101521 4.769106 8.146221 11.153552 7.161096 6.072536 7.150643 7.264328 12.456096 1.100000 5.820920 6.604078 6.538452 6.964783 8.663324 6.473745 3.991946 7.980236 9.201561 11.069995 11.196473 8.159767 6.407951 8.147903 6.194036 7.707721 7.477539 12.542945 12.642348 13.311806 1.810139 1.808793 0.000000 C13H23NO5P2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.15532199999984 AuxInfo=1/0/N:22,19,17,18,13,14,12,8,6,3;20,21,15,16,10,11,9,7,4,5,2,1/E:(3,4)(5,6);(1,2)(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;8.1,11.4,12.1/rA:45S1P4POOOO1O1NCCC3C3C3CCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s2;s3;s2;s9;s1s10;s3;s12;s12;s4;s5;s13;s14;s17s18;s15;s16;s6;s10;s10;s11;s11;s9;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3048495 0.1310001 0.1127844 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= 18145 NPrTT= 88099 LenC2= 15139 LenP2D= 43711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.07D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2018.34667336908 -2017.48690685755 0.859766511534 -2018.41465477970 -0.927747922156 -2019.00299038586 -0.588335606160 -2019.11702681983 -0.114036433971 -2019.15661430467 -0.039587484840 -2019.16450226345 -0.007887958779 -2019.16688321142 -0.002380947968 -2019.16722152919 -0.000338317767 -2019.16723283738 -0.000011308190 -2019.16723866094 -0.000005823563 -2019.16753604916 -0.000297388219 -2019.16753227634 0.000003772818 -2019.16753731509 -0.000005038752 -2019.16753727783 0.000000037268 -2019.16753742170 -0.000000143877 -2019.16753742848 -0.000000006777 -2019.16753742978 -0.000000001301 -2019.16753742994 -0.000000000164 -2019.16753742994 0.000000000007 -2019.16753743 20 2.011306839796e+03 -9.632639485811e+03 3.167151614999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564412. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 3.91D+02 7.68D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.73D+02 2.26D+00. 135 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 4.69D-01 8.13D-02. 135 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.23D-04 1.84D-03. 92 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.56D-08 1.24D-05. 10 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.83D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 7.90D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.153 1.364 244.884 2.412 -7.018 184.226 462.000 -11.167 433.250 -15.585 -22.891 371.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4908.600S 2017-06-15T19:54:40.000+02:00 -88.08539 -76.50335 -76.47330 -18.79403 -18.78806 -18.77940 -18.74449 -18.73559 -14.01794 -9.95637 -9.95090 -9.94812 -9.94037 -9.93327 -9.93059 -9.91875 -9.91563 -9.91467 -9.91246 -9.91051 -9.89464 -9.87483 -7.68558 -6.47240 -6.44560 -5.70837 -5.70501 -5.69481 -4.68930 -4.68835 -4.68796 -4.66308 -4.66156 -4.65987 -0.96077 -0.94908 -0.92164 -0.87648 -0.87117 -0.83201 -0.78553 -0.72064 -0.69779 -0.69165 -0.68242 -0.67754 -0.64723 -0.63033 -0.58263 -0.56955 -0.55833 -0.55276 -0.54978 -0.52909 -0.51225 -0.48213 -0.46890 -0.46031 -0.43389 -0.42747 -0.42382 -0.41868 -0.41248 -0.41093 -0.40562 -0.40124 -0.39328 -0.38572 -0.37622 -0.37280 -0.36502 -0.36184 -0.35844 -0.34892 -0.34189 -0.33704 -0.32943 -0.32753 -0.32594 -0.31378 -0.31197 -0.30807 -0.30559 -0.30212 -0.29549 -0.28247 -0.25662 -0.25047 -0.24722 -0.24440 -0.24109 -0.23752 -0.23214 -0.22602 -0.22530 -0.21969 -0.20120 -0.08229 -0.05413 -0.04438 -0.03863 -0.01639 0.01208 0.01560 0.03892 0.04113 0.05419 0.06639 0.08163 0.08348 0.09080 0.09662 0.09830 0.10304 0.10887 0.12069 0.12212 0.12586 0.12915 0.13253 0.14153 0.14372 0.14767 0.15666 0.16094 0.16567 0.16688 0.16934 0.17503 0.17656 0.17994 0.18247 0.18881 0.19235 0.19377 0.20212 0.20550 0.21374 0.22042 0.22182 0.23119 0.24230 0.24602 0.25555 0.26131 0.26413 0.27027 0.27219 0.27538 0.27617 0.27960 0.28672 0.29264 0.29925 0.30390 0.30992 0.31941 0.32321 0.33005 0.33364 0.33941 0.34689 0.34994 0.35530 0.36288 0.37292 0.37920 0.38905 0.39926 0.40576 0.41207 0.41590 0.42298 0.43955 0.44496 0.44654 0.45998 0.47568 0.48260 0.49063 0.49201 0.49703 0.51568 0.54847 0.55869 0.56549 0.57375 0.58348 0.59511 0.60891 0.61737 0.62554 0.63646 0.64566 0.66722 0.69064 0.70789 0.71947 0.72586 0.73538 0.74371 0.75031 0.75919 0.79111 0.79291 0.79799 0.81458 0.82466 0.83415 0.85577 0.86382 0.87071 0.87617 0.89420 0.91405 0.91571 0.92396 0.93021 0.94745 0.95523 0.97459 0.98568 0.98963 0.99400 1.01363 1.01801 1.02100 1.04210 1.04896 1.06528 1.06737 1.08121 1.08654 1.09299 1.09897 1.10309 1.11705 1.12202 1.13539 1.17103 1.18944 1.21298 1.24299 1.25996 1.28094 1.28841 1.29573 1.33132 1.36786 1.38479 1.49983 1.50592 1.56174 1.58114 1.62577 1.75875 4.65354 4.68529 4.71760 4.77156 4.78613 4.80194 5.14670 5.15510 5.21193 6.22247 6.30271 7.38047 22.30657 22.47921 22.49192 22.49847 22.52189 22.53723 22.55335 22.61482 22.62486 22.63957 22.64115 22.67517 22.77299 31.44998 41.45933 41.46392 41.49070 41.49869 41.55061 166.58011 166.67390 191.60921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S P P O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.022610 1.416080 0.942908 -0.493155 -0.547176 -0.517160 -0.635611 -0.617301 -0.761603 -0.309229 -0.676798 -0.132922 -0.273208 -0.245234 -0.232851 -0.210613 -0.228320 -0.215851 -0.224987 -0.671561 -0.659896 -0.473723 0.302142 0.238602 0.312221 0.269476 0.359264 0.320252 0.278078 0.224098 0.216971 0.235866 0.219422 0.248961 0.233556 0.232267 0.289186 0.227820 0.194183 0.228769 0.229576 0.210851 0.245282 0.233679 0.240302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S P P O O O O O N C C C C C C C C C C C C C -0.022610 1.416080 0.942908 -0.493155 -0.547176 -0.517160 -0.635611 -0.617301 -0.402339 0.231515 -0.095101 -0.132922 0.047044 0.032844 0.208217 0.244675 0.020641 0.017706 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