Gaussian 09 GINC-KIMIK2021 CBGUSER 000260472 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.1649999999998 0 1 AuxInfo=1/0/N:23,17,19,16,24,20,15,13,21,18,14,22,12,11,8,10,9,7,4,5,6,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2,21.1/rA:40OOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s7s13;s3s13;s1s15;s4s16;s7s9;s7s8;s8s18;s10s11s20;s9s10s12;s11;s5s6s23;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s11;s23;s23;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1700.inp" -scrdir="/scratch/" chk=000260472.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 23 23 23 14 16 13 31 15 32 17 34 24 40 24 14 18 19 19 20 18 22 21 22 21 23 35 22 38 39 14 15 25 26 16 27 17 28 29 30 20 33 21 24 36 37 1.4359 1.455 1.4309 0.9825 1.4086 1.0126 1.4312 0.9857 1.375 0.9958 1.2043 1.4729 1.4032 1.4497 1.3287 1.4076 1.3674 1.3877 1.3707 1.3945 1.3861 1.4676 1.026 1.3842 1.01 1.0105 1.548 1.556 1.1123 1.1214 1.5528 1.1154 1.5384 1.113 1.1103 1.1057 1.44 1.0814 1.4264 1.5175 1.1187 1.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 15 17 24 14 14 18 19 18 21 21 21 23 22 22 38 2 2 2 14 14 15 1 1 1 7 7 13 3 3 3 13 13 16 1 1 1 15 15 17 4 4 4 16 16 29 7 7 9 7 7 8 8 8 18 10 10 11 9 9 10 11 11 11 24 24 36 5 5 6 1 2 3 4 5 7 7 7 8 9 10 11 11 11 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 16 31 32 34 40 18 19 19 20 22 22 23 35 35 38 39 39 14 15 25 15 25 25 7 13 26 13 26 26 13 16 27 16 27 27 15 17 28 17 28 28 16 29 30 29 30 30 9 20 20 8 33 33 18 21 21 11 20 20 10 12 12 24 36 37 36 37 37 6 23 23 111.883 110.0693 110.4471 110.8467 112.8022 129.23 124.7953 105.6175 105.9976 113.1629 118.3251 121.0553 117.2542 116.6752 119.0461 118.7261 116.8629 103.9001 110.0278 110.2178 105.7623 114.8007 111.7556 108.5049 107.4458 104.4492 113.4746 109.5211 112.9393 111.1901 114.3702 103.4802 105.5598 110.7284 111.6412 106.4733 106.7719 102.4902 117.3923 111.1873 111.2098 114.0662 103.2386 108.2772 111.1935 110.8587 108.8427 129.5792 105.7995 124.6148 112.3368 120.8278 126.8334 110.2235 132.2098 117.5653 119.8808 119.4046 120.578 126.9242 116.9903 116.0411 112.0843 109.2733 110.8707 109.4402 109.1925 105.7779 120.7571 108.6627 130.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 14 31 31 31 32 32 32 34 34 34 40 40 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 22 22 21 21 23 23 35 35 21 21 21 35 35 35 38 38 39 39 2 2 2 15 15 15 25 25 25 2 2 2 14 14 14 25 25 25 3 3 3 13 13 13 27 27 27 1 1 1 15 15 15 28 28 28 7 7 9 9 8 8 18 18 11 11 36 36 37 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 23 23 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 24 24 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 23 23 23 23 23 23 22 22 22 22 14 14 14 14 14 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 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 7 13 26 15 17 28 14 15 25 13 16 27 16 29 30 6 23 1 13 26 1 13 26 9 20 9 20 8 33 8 33 7 33 18 21 7 20 10 12 11 20 9 12 10 20 10 20 24 36 37 24 36 37 9 10 9 10 1 7 26 1 7 26 1 7 26 3 16 27 3 16 27 3 16 27 1 17 28 1 17 28 1 17 28 4 29 30 4 29 30 4 29 30 8 21 8 21 10 11 10 11 5 6 5 6 5 6 107.4175 -15.6409 -135.8309 17.9993 -108.1726 134.841 -162.3101 84.8558 -38.8311 -64.2452 55.191 176.8542 45.311 166.0957 -78.6195 1.5498 -179.7783 -83.7602 35.5821 162.7971 88.3657 -152.292 -25.077 -6.1675 174.7422 -179.4593 1.4505 -175.3098 5.1603 -1.6359 178.8341 1.0564 -179.4479 -0.0871 179.4559 -178.7889 0.1475 -0.5516 176.9161 -175.6699 0.1059 0.4389 -177.0496 -12.1515 172.123 -166.2679 18.0066 -89.511 148.9973 32.7911 64.7478 -56.7439 -172.95 15.7479 -166.5051 169.1005 -13.1525 -109.2284 130.8255 5.4179 6.6489 -113.2972 121.2952 130.338 10.3919 -115.0157 -120.0544 115.3807 -5.5963 128.3179 3.7531 -117.224 2.7322 -121.8326 117.1903 -135.2663 -15.7848 113.8482 -12.7151 106.7664 -123.6006 107.6656 -132.8528 -3.2198 148.1211 31.8785 -89.3492 28.7978 -87.4449 151.3275 -100.8246 142.9327 21.705 -0.9086 179.4732 179.9433 0.3251 -179.9654 -4.2196 -0.4491 175.2967 169.2469 -12.2555 -69.3573 109.1403 45.9945 -135.5079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 13146 LenP2D= 41587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.13D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00219 0.00458 0.00590 0.00659 0.00808 0.01010 0.01142 0.01212 0.01581 0.01638 0.01686 0.01781 0.01843 0.01889 0.01915 0.01997 0.02060 0.02416 0.02670 0.02933 0.03324 0.03752 0.03828 0.04200 0.04540 0.04664 0.04886 0.05050 0.05409 0.05679 0.05849 0.06076 0.06254 0.06432 0.06483 0.06864 0.07355 0.08396 0.08855 0.09212 0.09609 0.11693 0.11862 0.13743 0.14608 0.15321 0.15485 0.15758 0.15983 0.16060 0.16144 0.16311 0.17342 0.18333 0.19776 0.21099 0.21954 0.23007 0.23479 0.23755 0.23996 0.24212 0.24503 0.24878 0.25019 0.25152 0.25517 0.25825 0.26307 0.26733 0.27004 0.30111 0.30953 0.31182 0.31397 0.31574 0.31808 0.32044 0.32329 0.32365 0.32699 0.33048 0.33750 0.34527 0.35429 0.35838 0.36113 0.37198 0.38338 0.39108 0.39587 0.40230 0.40685 0.40992 0.43364 0.43484 0.44777 0.45136 0.45886 0.47252 0.47894 0.48175 0.48440 0.48880 0.49679 0.49799 0.50879 0.51397 0.51935 0.56831 0.78919 0.97411 1.75435 RFO step: Lambda=-1.44630528D-07. 1 2 3 0.00158395 0.00000108 0.00000000 0.00000075 0.00000051 0.00000051 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 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 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 2.77592 2.82861 2.77899 1.87096 2.75151 2.00322 2.76695 1.89697 2.62937 1.88098 2.36213 2.77050 2.63859 2.67589 2.53169 2.66191 2.57656 2.60177 2.58936 2.59684 2.57902 2.75288 1.93812 2.59635 1.92254 1.91969 2.94680 2.94335 2.09182 2.09028 2.93577 2.08553 2.92340 2.09321 2.09668 2.08096 2.67340 2.05563 2.70130 2.86741 2.09259 2.09233 1.90181 1.90749 1.92247 1.82712 1.91860 2.23448 2.19500 1.84938 1.81676 1.98071 2.07035 2.13630 2.08272 2.06416 2.10155 2.07007 2.11156 1.81410 1.95637 1.94384 1.83702 1.96869 1.93826 1.90082 1.86773 1.92576 2.01403 1.86756 1.88782 1.96284 1.97742 1.85873 1.78846 1.94141 1.93707 1.83180 1.88628 1.88865 1.98434 1.90555 1.96045 1.94330 1.95179 1.84931 1.87924 1.94038 1.90023 2.25172 1.84400 2.18740 1.97446 2.11924 2.18948 1.94002 2.30701 2.03614 2.07780 2.08544 2.11995 2.20629 2.04151 2.03539 1.90323 1.94948 1.94922 1.90829 1.90916 1.84338 2.15624 1.93378 2.19317 2.36065 0.17249 -1.87753 -0.48549 -2.60866 1.54744 3.10120 1.12619 -1.05745 -0.71576 1.30226 -2.84656 -1.04972 1.05350 3.12154 -0.00173 3.13957 -1.15191 0.94825 3.04962 1.87560 -2.30743 -0.20606 -0.09179 3.06104 -3.13716 0.01567 -3.06516 0.07671 -0.01698 3.12489 0.01027 -3.13161 0.00028 3.13594 -3.12621 0.00211 -0.00907 3.13271 -3.14128 0.00060 0.00792 -3.13386 0.00234 -3.13955 3.13965 -0.00224 -3.13577 1.03633 -1.02376 0.01006 -2.10102 2.12207 -0.01009 3.13167 3.13537 -0.00605 -1.85296 2.31210 0.22181 0.20638 -1.91174 2.28115 2.32231 0.20419 -1.88611 -2.67635 1.47772 -0.59310 1.64605 -0.48306 -2.55388 -0.48964 -2.61875 1.59361 -1.52921 0.52853 2.73270 0.58995 2.64769 -1.43133 2.66382 -1.56162 0.64254 2.65105 0.50566 -1.57440 0.62503 -1.52036 2.68276 -1.54991 2.58788 0.50781 -0.01040 3.13611 -3.14128 0.00522 3.14127 -0.00003 -0.00651 3.13538 3.14060 -0.00129 -1.00652 2.13478 1.00430 -2.13759 -0.00008 0.00006 0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00007 -0.00002 0.00001 0.00003 0.00007 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00009 -0.00008 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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0.00027 -0.00012 0.00031 -0.00009 -0.00046 -0.00059 -0.00036 -0.00049 -0.00063 -0.00040 0.00071 0.00060 -0.00011 -0.00022 -0.00010 -0.00015 0.00000 -0.00009 -0.00014 0.00001 -0.00002 -0.00007 0.00008 -0.00034 -0.00014 -0.00024 -0.00030 -0.00009 -0.00019 -0.00037 -0.00017 -0.00027 0.00031 0.00017 0.00032 0.00021 0.00008 0.00022 0.00034 0.00021 0.00035 0.00041 0.00046 0.00041 0.00062 0.00067 0.00062 0.00055 0.00060 0.00055 0.00013 0.00000 -0.00002 -0.00014 -0.00004 0.00035 0.00012 0.00051 -0.00039 -0.00022 -0.00029 -0.00012 -0.00029 -0.00013 -0.00020 0.00017 0.00017 0.00001 -0.00017 -0.00002 0.00000 0.00012 -0.00010 0.00001 0.00007 0.00012 -0.00009 0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00008 0.00002 0.00005 0.00007 -0.00004 0.00002 0.00002 0.00000 -0.00013 -0.00005 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00007 -0.00001 -0.00006 0.00012 -0.00002 -0.00002 -0.00010 -0.00009 0.00041 -0.00009 0.00015 0.00019 -0.00015 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00006 0.00011 -0.00006 -0.00004 -0.00006 -0.00010 -0.00012 0.00000 0.00009 0.00018 0.00013 0.00001 0.00013 -0.00012 -0.00014 0.00000 0.00012 -0.00012 0.00011 -0.00012 0.00000 -0.00001 -0.00023 0.00004 0.00004 -0.00007 0.00008 0.00013 -0.00005 0.00005 0.00001 -0.00003 0.00008 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00002 0.00009 -0.00010 0.00017 0.00009 -0.00031 0.00012 -0.00001 -0.00006 -0.00011 0.00011 0.00001 0.00059 0.00065 0.00057 -0.00080 -0.00061 -0.00081 -0.00154 -0.00146 -0.00153 0.00180 0.00165 0.00164 -0.00085 -0.00089 -0.00092 0.00012 0.00017 -0.00101 -0.00098 -0.00115 -0.00008 -0.00005 -0.00022 0.00098 0.00089 0.00021 0.00011 -0.00086 -0.00085 -0.00008 -0.00007 0.00001 0.00000 0.00006 0.00028 0.00007 0.00018 0.00015 -0.00010 -0.00052 0.00002 -0.00025 0.00001 0.00061 0.00006 -0.00035 -0.00090 -0.00032 -0.00064 -0.00042 0.00063 0.00031 0.00054 0.00121 0.00098 -0.00027 -0.00050 -0.00009 -0.00019 0.00007 -0.00023 -0.00032 -0.00007 0.00005 -0.00005 0.00020 -0.00053 -0.00039 -0.00030 -0.00041 -0.00026 -0.00018 -0.00062 -0.00047 -0.00039 0.00059 0.00046 0.00063 0.00060 0.00047 0.00064 0.00053 0.00040 0.00057 -0.00019 -0.00020 -0.00015 0.00011 0.00010 0.00014 -0.00004 -0.00005 0.00000 -0.00011 -0.00029 -0.00020 -0.00038 0.00004 0.00059 0.00027 0.00082 -0.00064 -0.00060 -0.00035 -0.00030 -0.00037 -0.00032 2.77572 2.82878 2.77916 1.87097 2.75134 2.00320 2.76695 1.89709 2.62927 1.88098 2.36220 2.77063 2.63850 2.67591 2.53167 2.66189 2.57660 2.60176 2.58944 2.59685 2.57907 2.75295 1.93808 2.59637 1.92255 1.91969 2.94667 2.94330 2.09181 2.09030 2.93580 2.08554 2.92339 2.09316 2.09668 2.08095 2.67347 2.05563 2.70125 2.86753 2.09257 2.09232 1.90171 1.90741 1.92287 1.82703 1.91874 2.23467 2.19486 1.84941 1.81677 1.98069 2.07036 2.13628 2.08279 2.06410 2.10166 2.07001 2.11152 1.81404 1.95627 1.94372 1.83701 1.96878 1.93844 1.90095 1.86774 1.92589 2.01391 1.86743 1.88782 1.96296 1.97730 1.85884 1.78834 1.94141 1.93706 1.83157 1.88632 1.88868 1.98426 1.90562 1.96057 1.94325 1.95184 1.84933 1.87921 1.94046 1.90017 2.25175 1.84399 2.18739 1.97445 2.11923 2.18951 1.94001 2.30699 2.03617 2.07777 2.08541 2.12001 2.20630 2.04160 2.03529 1.90340 1.94957 1.94891 1.90841 1.90916 1.84332 2.15613 1.93388 2.19317 2.36124 0.17314 -1.87696 -0.48629 -2.60927 1.54662 3.09966 1.12473 -1.05898 -0.71396 1.30391 -2.84492 -1.05057 1.05261 3.12061 -0.00161 3.13974 -1.15292 0.94727 3.04847 1.87552 -2.30748 -0.20628 -0.09082 3.06193 -3.13696 0.01579 -3.06602 0.07586 -0.01706 3.12482 0.01029 -3.13161 0.00034 3.13622 -3.12614 0.00229 -0.00892 3.13261 3.14139 0.00062 0.00767 -3.13386 0.00295 -3.13949 3.13930 -0.00314 -3.13609 1.03569 -1.02418 0.01069 -2.10071 2.12261 -0.00888 3.13265 3.13510 -0.00655 -1.85305 2.31192 0.22188 0.20615 -1.91207 2.28108 2.32236 0.20414 -1.88590 -2.67688 1.47734 -0.59341 1.64564 -0.48333 -2.55407 -0.49026 -2.61922 1.59322 -1.52862 0.52899 2.73333 0.59055 2.64816 -1.43069 2.66436 -1.56122 0.64312 2.65086 0.50546 -1.57456 0.62514 -1.52026 2.68290 -1.54995 2.58783 0.50781 -0.01051 3.13582 -3.14148 0.00484 3.14131 0.00056 -0.00624 3.13620 3.13995 -0.00189 -1.00687 2.13447 1.00393 -2.13791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.007879 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.712882e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 23 23 23 14 16 13 31 15 32 17 34 24 40 24 14 18 19 19 20 18 22 21 22 21 23 35 22 38 39 14 15 25 26 16 27 17 28 29 30 20 33 21 24 36 37 1.469 1.4968 1.4706 0.9901 1.456 1.0601 1.4642 1.0038 1.3914 0.9954 1.25 1.4661 1.3963 1.416 1.3397 1.4086 1.3635 1.3768 1.3702 1.3742 1.3648 1.4568 1.0256 1.3739 1.0174 1.0159 1.5594 1.5576 1.1069 1.1061 1.5535 1.1036 1.547 1.1077 1.1095 1.1012 1.4147 1.0878 1.4295 1.5174 1.1074 1.1072 -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 = 0.0001|-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 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 14 13 15 17 24 14 14 18 19 18 21 21 21 23 22 22 38 2 2 2 14 14 15 1 1 1 7 7 13 3 3 3 13 13 16 1 1 1 15 15 17 4 4 4 16 16 29 7 7 9 7 7 8 8 8 18 10 10 11 9 9 10 11 11 11 24 24 36 5 5 6 1 2 3 4 5 7 7 7 8 9 10 11 11 11 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 16 31 32 34 40 18 19 19 20 22 22 23 35 35 38 39 39 14 15 25 15 25 25 7 13 26 13 26 26 13 16 27 16 27 27 15 17 28 17 28 28 16 29 30 29 30 30 9 20 20 8 33 33 18 21 21 11 20 20 10 12 12 24 36 37 36 37 37 6 23 23 108.9655 109.2913 110.1492 104.6864 109.9275 128.0261 125.7644 105.9617 104.0925 113.4862 118.6221 122.4008 119.3312 118.2676 120.4098 118.6062 120.9836 103.9403 112.0917 111.3738 105.2533 112.7975 111.0539 108.9089 107.0128 110.3379 115.3956 107.0035 108.1639 112.4624 113.2977 106.4973 102.4712 111.2345 110.9859 104.9542 108.0757 108.2116 113.6942 109.1798 112.3252 111.3429 111.8294 105.9578 107.6727 111.1755 108.875 129.0142 105.6534 125.3291 113.1284 121.4237 125.4479 111.1549 132.182 116.6623 119.0492 119.4867 121.464 126.411 116.9697 116.6193 109.0468 111.6969 111.682 109.3372 109.387 105.6181 123.5436 110.7972 125.6592 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 16 16 16 14 14 14 31 31 31 32 32 32 34 34 34 40 40 18 18 18 19 19 19 14 14 19 19 14 14 18 18 20 20 19 19 22 22 18 18 22 22 21 21 23 23 35 35 21 21 21 35 35 35 38 38 39 39 2 2 2 15 15 15 25 25 25 2 2 2 14 14 14 25 25 25 3 3 3 13 13 13 27 27 27 1 1 1 15 15 15 28 28 28 7 7 9 9 8 8 18 18 11 11 36 36 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 23 14 14 14 16 16 16 13 13 13 15 15 15 17 17 17 24 24 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 23 23 23 23 23 23 22 22 22 22 14 14 14 14 14 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 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 7 13 26 15 17 28 14 15 25 13 16 27 16 29 30 6 23 1 13 26 1 13 26 9 20 9 20 8 33 8 33 7 33 18 21 7 20 10 12 11 20 9 12 10 20 10 20 24 36 37 24 36 37 9 10 9 10 1 7 26 1 7 26 1 7 26 3 16 27 3 16 27 3 16 27 1 17 28 1 17 28 1 17 28 4 29 30 4 29 30 4 29 30 8 21 8 21 10 11 10 11 5 6 5 6 5 135.2552 9.8828 -107.5748 -27.8167 -149.4654 88.6616 177.6859 64.526 -60.5875 -41.0098 74.614 -163.0959 -60.1448 60.3612 178.851 -0.0992 179.8843 -65.9996 54.3306 174.7305 107.4638 -132.206 -11.8062 -5.2595 175.3847 -179.7462 0.8979 -175.621 4.395 -0.9727 179.0433 0.5886 -179.4282 0.016 179.6763 -179.1188 0.121 -0.5198 179.4911 180.018 0.0346 0.4537 -179.5571 0.1338 -179.8831 179.8887 -0.1282 -179.6662 59.3776 -58.6572 0.5764 -120.3798 121.5854 -0.5781 179.4316 179.6436 -0.3466 -106.1668 132.4737 12.7087 11.8246 -109.5348 130.7002 133.0585 11.6991 -108.0659 -153.3435 84.6672 -33.9822 94.3119 -27.6774 -146.3268 -28.054 -150.0433 91.3073 -87.6171 30.2828 156.5721 33.8015 151.7014 -82.0093 152.6259 -89.4742 36.8151 151.8943 28.9723 -90.2067 35.8118 -87.1102 153.7108 -88.8034 148.2747 29.0956 -0.5957 179.6859 -179.9823 0.2994 179.9814 -0.0016 -0.373 179.644 179.9429 -0.0741 -57.6694 122.3136 57.5421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1649999999998 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1.17462 0.81397 0.81504 0.18963 0.79468 0.82194 0.84250 0.12317 0.09495 0.13388 0.50748 0.20284 0.50385 0.23143 0.51155 0.21363 0.51615 0.24510 0.51143 0.23825 0.51883 0.26818 0.48934 0.15723 0.45430 0.14660 0.51370 0.21748 0.48350 0.16078 0.48622 0.17651 0.50160 0.23190 0.48951 0.21595 0.49496 0.18129 0.49408 0.18389 0.47017 0.14830 -0.2835 2.2006 0.9085 2.3976 -116.9197 -138.5325 -135.5761 -4.7481 2.2481 2.4028 13.4231 -8.1898 -5.2333 -4.7481 2.2481 2.4028 -137.9787 14.4036 -6.0334 -0.0760 47.4202 -2.6215 -18.0434 -4.9505 -0.9139 -28.0395 -7249.5416 -1705.2945 -923.0755 172.3568 -377.6021 5.6057 20.1669 -78.7850 -183.5356 -1889.1495 -1397.6739 -472.7212 -16.1336 -84.2121 -47.8126 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 0 324.1649999999998 AuxInfo=1/0/N:23,17,19,16,24,20,15,13,21,18,14,22,12,11,8,10,9,7,4,5,6,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2,21.1/rA:40OOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s7s13;s3s13;s1s15;s4s16;s7s9;s7s8;s8s18;s10s11s20;s9s10s12;s11;s5s6s23;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s11;s23;s23;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.258589 0.000000 3.169784 3.749276 0.000000 3.712399 5.158333 2.721419 0.000000 10.145169 11.605855 10.024927 11.797869 0.000000 9.051300 10.432947 9.538513 11.356835 2.328211 0.000000 2.388107 3.578809 3.757018 5.503764 8.328820 7.069159 0.000000 4.443034 5.661773 5.746445 7.530356 6.615277 5.002591 2.300052 0.000000 3.402888 4.757886 2.590467 4.677567 7.510763 6.953378 2.491087 3.638414 0.000000 5.559004 7.007841 4.894968 6.794948 5.136123 4.984584 4.113944 3.781991 2.455609 0.000000 6.586833 8.021172 6.801075 8.673862 3.654386 2.745353 4.676817 3.090038 4.213835 2.357142 0.000000 5.461384 6.733317 3.608284 5.347851 7.077212 7.275150 4.820376 5.493638 2.345001 2.338372 4.695413 0.000000 2.435144 1.470578 2.505796 4.340879 10.377817 9.362234 2.557735 4.770255 3.304830 5.617983 6.822479 5.287876 0.000000 1.468955 2.387295 3.278647 4.691339 9.752469 8.532782 1.466086 3.700118 3.160809 5.272271 6.110503 5.442198 1.559380 0.000000 2.419534 2.512259 1.456037 2.837197 10.843254 10.071388 3.477386 5.728119 3.360215 5.811188 7.401147 4.918245 1.557555 2.477020 0.000000 1.496838 3.123604 2.514523 2.487142 11.127891 10.233677 3.553026 5.755163 3.873097 6.241130 7.642140 5.565353 2.425808 2.414033 1.553542 0.000000 2.463871 4.639608 2.844601 1.464208 11.204770 10.536472 4.510281 6.491803 4.191448 6.339494 7.933163 5.377555 3.797537 3.692618 2.595817 1.546995 0.000000 3.122537 4.514772 3.495537 5.458544 7.268034 6.306025 1.396284 2.328940 1.363455 2.739691 3.688720 3.548776 3.218261 2.573149 3.776413 4.056576 4.658970 0.000000 3.446900 4.503096 5.167612 6.831121 7.923530 6.340702 1.416018 1.339714 3.584833 4.526123 4.335157 5.778646 3.775636 2.565379 4.847397 4.786902 5.727597 2.245470 0.000000 4.267650 5.653674 4.872892 6.780477 6.088976 4.933078 2.239854 1.408625 2.468041 2.418499 2.437728 4.106092 4.486248 3.676158 5.181651 5.376594 5.917490 1.414702 2.167499 0.000000 5.392909 6.838941 5.436917 7.354145 4.848648 4.105448 3.576816 2.594571 2.849390 1.370229 1.364758 3.593369 5.568224 4.945204 6.061376 6.353811 6.657514 2.420676 3.581144 1.429468 0.000000 4.692176 6.076209 3.566685 5.517504 6.497220 6.307934 3.647117 4.120998 1.376798 1.374187 3.605448 1.373929 4.629949 4.509346 4.599019 5.130672 5.195769 2.291466 4.469552 2.732388 2.360064 0.000000 7.804721 9.269238 7.664125 9.492841 2.395345 2.465007 6.014908 4.546545 5.125920 2.810861 1.456761 4.952528 8.007429 7.410401 8.449856 8.752391 8.886339 4.892152 5.778352 3.789396 2.472922 4.185040 0.000000 8.967424 10.405815 9.089957 10.904383 1.391404 1.249983 7.076141 5.260791 6.520117 4.298803 2.422245 6.469820 9.225427 8.521264 9.786728 10.027536 10.211514 6.107531 6.582454 4.845903 3.726943 5.669526 1.517369 0.000000 3.289216 2.138800 2.594636 4.947732 9.793319 8.869312 2.645274 4.578610 2.988347 5.102347 6.337807 4.818711 1.106944 2.234876 2.211350 3.366124 4.566671 2.983165 3.798519 4.158655 5.105723 4.167968 7.455999 8.682489 0.000000 2.123863 2.305602 4.289116 5.512469 10.345103 8.924755 2.078793 3.937763 4.197033 6.155029 6.692903 6.509028 2.174994 1.106127 3.282822 3.072655 4.449058 3.415635 2.628536 4.277423 5.649150 5.513668 8.066629 9.055135 2.873081 0.000000 3.354404 2.625278 2.061705 2.943979 11.822994 11.097310 4.493986 6.753426 4.339640 6.759373 8.421047 5.652041 2.211129 3.391545 1.103614 2.204432 3.106273 4.825721 5.829719 6.225251 7.077562 5.501503 9.436962 10.791824 2.778412 4.012098 0.000000 2.122221 2.989597 3.415714 3.017409 12.120187 11.114851 4.236648 6.447852 4.910674 7.290332 8.580722 6.649313 2.836307 2.890174 2.184294 1.107677 2.218556 4.965754 5.342220 6.245124 7.319715 6.202506 9.747451 10.980302 3.898922 3.188306 2.403912 0.000000 2.454509 5.118094 2.923641 2.140817 10.237236 9.631157 4.148329 5.880371 3.580420 5.494799 7.062216 4.681453 4.047538 3.685085 3.046366 2.160174 1.109514 4.066282 5.299422 5.209908 5.828863 4.442944 7.959582 9.274556 4.666856 4.550370 3.798543 3.053081 0.000000 2.982289 5.247573 3.928459 2.059884 11.971208 11.237519 5.242740 7.154129 5.188163 7.252530 8.717791 6.382192 4.614735 4.351058 3.506801 2.199217 1.101196 5.526198 6.335506 6.708964 7.494392 6.177834 9.691155 10.964668 5.491096 4.926484 3.881236 2.421020 1.798378 0.000000 4.055855 0.990070 3.875418 5.307707 12.162034 11.094411 4.393178 6.461248 5.226234 7.484398 8.645009 6.983823 2.026045 3.273143 2.734375 3.629758 5.051857 5.169821 5.370792 6.346237 7.438133 6.479093 9.828677 11.007519 2.415477 3.291982 2.472454 3.450362 5.625214 5.690666 0.000000 3.004726 4.027744 1.060058 3.389445 8.989573 8.484837 3.061975 4.842310 1.532551 3.869781 5.745751 2.868033 2.595931 2.989373 2.075361 2.864459 3.185419 2.534047 4.424697 3.870366 4.381377 2.575466 6.620133 8.038118 2.499418 4.078700 2.946480 3.888527 2.904567 4.271463 4.329695 0.000000 3.750284 4.515179 5.866126 7.358070 8.748173 6.992355 2.189647 2.160678 4.580594 5.609573 5.250145 6.828260 4.123103 2.853153 5.304809 5.111486 6.176737 3.280097 1.087795 3.228901 4.619119 5.538561 6.706216 7.377896 4.296667 2.468443 6.205822 5.461264 5.873042 6.658107 5.433148 5.244516 0.000000 3.742170 4.905173 1.898880 1.003835 11.196922 10.837225 5.148919 7.146846 4.013482 6.123528 8.115045 4.536381 3.931825 4.470174 2.427923 2.613883 1.974050 4.945100 6.530552 6.284933 6.774002 4.792962 8.886782 10.333352 4.345357 5.395253 2.590122 3.340378 2.357302 2.864606 4.990171 2.634167 7.153960 0.000000 6.775020 8.154122 7.370353 9.221767 3.871148 2.312853 4.758605 2.779432 4.813857 3.284798 1.025607 5.608837 7.072239 6.222117 7.803059 7.959290 8.361066 4.028318 4.113025 2.633441 2.070204 4.426676 2.142235 2.494846 6.638980 6.648986 8.837828 8.823055 7.521515 9.085781 8.838955 6.327710 4.883122 8.718551 0.000000 7.829191 9.592298 7.632684 9.218007 2.642960 3.175558 6.310386 5.053419 5.167682 2.813894 2.130994 4.706738 8.256585 7.636727 8.508758 8.712383 8.652718 5.112964 6.210877 4.166505 2.815183 4.114666 1.107352 2.154390 7.787205 8.372113 9.502850 9.745269 7.661492 9.416122 10.156897 6.603462 7.172923 8.653233 2.888927 0.000000 8.139554 9.312918 7.589653 9.589690 2.642712 3.176835 6.307447 5.054770 5.162914 2.802613 2.130704 4.689988 8.045360 7.655209 8.472643 8.960431 9.125815 5.110989 6.213307 4.164242 2.810341 4.103959 1.107214 2.154926 7.371702 8.361100 9.391079 9.972019 8.252675 10.009279 9.775341 6.585033 7.179021 8.892658 2.894454 1.764180 0.000000 5.256241 6.384539 2.949900 4.582186 8.094534 8.247093 4.988737 6.042434 2.537533 3.272300 5.617219 1.017363 4.976567 5.337872 4.363047 5.091811 4.830997 3.883379 6.120370 4.714248 4.432440 2.082733 5.955889 7.472878 4.584594 6.432114 4.970777 6.145154 4.279269 5.858120 6.540535 2.459622 7.115349 3.713654 6.487868 5.708471 5.690091 0.000000 6.425208 7.722438 4.593318 6.201501 6.607268 7.121785 5.685997 6.075864 3.265509 2.498819 4.743979 1.015854 6.282559 6.407490 5.927105 6.557473 6.284150 4.351384 6.526217 4.667268 3.864598 2.063040 4.693396 6.185025 5.763270 7.459618 6.633515 7.646638 5.537953 7.254911 7.957317 3.883187 7.599362 5.403600 5.730747 4.343334 4.323994 1.769479 0.000000 10.908645 12.354071 10.932863 12.704972 0.995371 2.423684 9.043572 7.188343 8.392715 6.061598 4.383422 8.056105 11.169745 10.488105 11.699704 11.951099 12.060780 8.058505 8.519943 6.812671 5.657103 7.431269 3.269992 1.967446 10.592986 11.016902 12.691377 12.919844 11.090497 12.800741 12.934157 9.890019 9.273115 12.123050 4.408951 3.561436 3.562436 9.073270 7.600929 0.000000 0.5114568 0.1117427 0.0993677 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12846 LenP2D= 40501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.16D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.79598535734 -1244.74574059500 0.050244762341 -1245.11365934053 -0.367918745530 -1245.02632955723 0.087329783307 -1245.18409147382 -0.157761916596 -1245.19673703232 -0.012645558499 -1245.19768109201 -0.000944059684 -1245.19778438080 -0.000103288793 -1245.19780097284 -0.000016592041 -1245.19775871337 0.000042259468 -1245.19775798902 0.000000724356 -1245.19775944303 -0.000001454017 -1245.19775975968 -0.000000316642 -1245.19775981194 -0.000000052260 -1245.19775981388 -0.000000001944 -1245.19775981425 -0.000000000368 -1245.19775981425 0.000000000000 -1245.19775981427 -0.000000000025 -1245.19775981 18 1.240320201462e+03 -7.305359667400e+03 2.625285769759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11556810e-01 8.65777185e-01 3.57442208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 7 7 7 7 7 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 0.010784349 -0.011802194 -0.016750620 0.011553700 -0.022248421 0.013864388 -0.014245279 0.025849963 0.026604680 -0.007716852 0.032989516 -0.002197504 -0.017407161 0.024911079 0.001742227 0.015277735 -0.063423105 0.026306788 -0.015473557 -0.013877534 -0.005022105 -0.009872893 -0.000745522 -0.004738710 -0.001839133 0.005922527 0.000910497 0.009047693 -0.000127323 0.003433784 -0.004587700 0.005144856 0.008892766 0.000486435 -0.003708673 -0.007792984 0.000009107 -0.007682056 -0.005006898 -0.011020107 -0.006019662 -0.002303245 0.001343555 -0.002167378 0.000109880 0.014016663 -0.004767989 -0.011461720 -0.008028723 0.001907038 -0.010424544 -0.014348230 -0.000195155 -0.001186863 0.010050609 0.018779328 0.015676835 0.016227427 -0.002717121 0.004963086 0.002652217 0.001353477 -0.005243035 -0.004754214 -0.009163542 -0.002868397 0.009232551 0.009603223 -0.013260990 -0.009449253 0.045382840 -0.020870243 0.002256375 0.002712213 -0.008508175 -0.009261454 0.009336425 0.007844989 -0.007247906 -0.007056702 -0.005817587 -0.002966734 0.007337804 0.004112777 0.008278828 -0.003358868 -0.000796419 0.000948802 -0.006173245 -0.004007432 0.002499372 0.001115983 0.004897191 0.011098620 -0.005577045 0.002217314 0.001526171 -0.004003849 -0.001587167 0.001047284 0.001431014 0.002221863 0.005304843 0.002353984 -0.000761744 0.001936508 -0.001519382 0.007483957 -0.000146432 -0.016491575 -0.000734622 0.008145182 -0.001178853 0.002787855 -0.008295829 0.000745335 -0.000521150 0.002937431 -0.002871410 -0.002208722 0.063423105 0.012032254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1245.25062901676 -1245.25063763108 -0.000008614320 -1245.25063733805 0.000000293033 -1245.25063772730 -0.000000389251 -1245.25063774391 -0.000000016615 -1245.25063775080 -0.000000006888 -1245.25063775089 -0.000000000089 -1245.25063775102 -0.000000000136 -1245.25063775 8 1.239908725203e+03 -7.208598404745e+03 2.576629128357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839149 -18.797162 -18.785114 -18.776200 -18.739601 -18.730014 -14.077341 -14.046265 -14.030864 -14.023244 -14.013299 -14.008253 -10.068345 -10.027856 -10.010305 -10.007815 -9.992486 -9.976776 -9.976146 -9.973743 -9.959997 -9.950041 -9.943028 -9.930014 -1.047395 -0.980482 -0.968905 -0.959172 -0.943963 -0.932892 -0.912974 -0.898520 -0.893076 -0.843972 -0.834135 -0.816374 -0.726962 -0.708824 -0.701733 -0.687831 -0.631784 -0.614465 -0.607759 -0.585481 -0.576281 -0.569716 -0.533139 -0.525344 -0.523235 -0.497879 -0.483921 -0.478309 -0.464490 -0.461113 -0.460546 -0.450006 -0.449581 -0.444241 -0.434425 -0.418428 -0.417711 -0.412741 -0.409884 -0.404579 -0.391851 -0.386532 -0.378449 -0.362423 -0.360368 -0.354462 -0.340819 -0.334860 -0.328938 -0.307688 -0.304486 -0.293573 -0.286024 -0.275467 -0.266815 -0.263173 -0.253965 -0.247735 -0.244349 -0.228627 -0.227522 -0.220744 -0.208351 -0.197325 -0.196414 -0.077014 -0.066320 -0.043089 -0.016031 0.012063 0.013664 0.043373 0.047377 0.060542 0.062946 0.075570 0.082933 0.083857 0.090521 0.095599 0.103089 0.113257 0.118391 0.122217 0.125843 0.129464 0.131965 0.141382 0.147378 0.149524 0.158833 0.165471 0.168383 0.179036 0.180041 0.183854 0.188334 0.200544 0.210042 0.217076 0.223478 0.228119 0.231330 0.234334 0.246210 0.252144 0.255165 0.260885 0.262520 0.265128 0.280316 0.286770 0.297767 0.298627 0.303810 0.308410 0.317644 0.320131 0.321623 0.330931 0.337251 0.341521 0.346699 0.352883 0.361545 0.367200 0.369337 0.377457 0.379064 0.390315 0.397799 0.408823 0.411914 0.421835 0.427854 0.439755 0.442198 0.454623 0.455208 0.462886 0.466928 0.472349 0.481844 0.497810 0.503108 0.519924 0.533485 0.548892 0.564641 0.568890 0.577605 0.580213 0.593466 0.600741 0.611599 0.625257 0.626752 0.638420 0.642818 0.653062 0.672977 0.676331 0.698281 0.714799 0.736762 0.747973 0.765256 0.772813 0.783046 0.784622 0.785923 0.795870 0.810151 0.820931 0.837577 0.852233 0.858840 0.866630 0.873773 0.882186 0.886595 0.897591 0.912604 0.926440 0.952844 0.960079 0.975464 0.984741 0.999229 1.013722 1.022535 1.026895 1.041708 1.049659 1.057162 1.063841 1.065502 1.090489 1.101319 1.107799 1.126818 1.139812 1.153897 1.169330 1.183199 1.206081 1.227069 1.268459 1.283068 1.296607 1.339874 1.372287 1.403199 1.441215 1.473122 1.487484 1.518940 1.550742 1.581870 1.658022 1.711394 1.735983 1.813719 1.837286 22.338060 22.365113 22.412713 22.434676 22.487428 22.527393 22.552924 22.561753 22.599756 22.614612 22.636338 22.726452 31.443642 31.480184 31.498271 31.526424 31.555049 31.567617 41.428624 41.488575 41.503649 41.524023 41.553076 41.600361 29.115998 29.117243 29.118105 29.116983 29.117265 29.118704 22.043915 22.044916 22.045851 22.045118 22.047189 22.045765 15.957306 15.958761 15.959270 15.955714 15.952962 15.958338 15.955118 15.956657 15.958769 15.958093 15.950535 15.959105 2.512357 1.981177 2.828372 2.141620 2.443263 1.949372 2.441697 2.022745 2.518458 2.026751 2.009395 2.119664 1.769933 1.852611 1.859194 1.809805 1.744819 1.772481 1.726221 1.824253 1.714585 1.524115 1.613154 1.518574 1.508619 1.657566 1.613351 1.666358 1.730368 1.392881 1.320674 1.534450 1.551679 2.136925 1.405772 1.784437 1.568003 1.538847 1.561147 1.786881 1.541292 1.582055 1.412962 1.465781 2.287276 1.586750 1.837070 1.402300 1.681025 2.127875 2.404417 2.154854 1.509726 2.052469 2.384751 2.063157 2.029090 2.035033 2.072764 1.778083 2.250071 2.165018 2.254459 1.714741 2.221090 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13244 0.85927 0.94911 0.92189 1.14586 1.13586 1.11592 0.32689 0.31737 0.35842 1.13236 0.85943 0.94582 0.92118 1.13039 1.15781 1.14667 0.36206 0.44210 0.35579 1.13228 0.85952 0.93051 0.92404 1.06239 1.09532 1.29548 0.25007 0.41769 0.53831 1.13235 0.85949 0.94587 0.90571 1.21060 1.13210 1.09523 0.44057 0.40891 0.31920 1.13236 0.85938 0.95520 0.88547 0.99367 1.19404 1.26020 0.20037 0.41922 0.50085 1.13255 0.85915 0.97873 0.85495 1.30159 1.04958 1.02059 0.45506 0.21784 0.36369 1.15921 0.83093 0.83116 0.70258 0.97807 0.98708 1.12312 0.08256 0.09834 0.39256 1.15983 0.83026 0.88779 0.78052 1.04061 0.96996 0.89090 0.10964 0.11725 0.28615 1.15946 0.83066 0.84811 0.77185 1.07049 0.94086 1.00383 0.29238 0.03960 0.35432 1.15959 0.83050 0.87045 0.73414 1.02282 1.00057 0.95073 0.12290 0.12151 0.30835 1.15905 0.83121 0.81771 0.72317 0.94853 1.01100 1.17677 0.09429 0.18473 0.43363 1.15904 0.83137 0.82081 0.72821 1.00622 0.97310 1.18049 0.18867 0.20880 0.49980 1.17446 0.81399 0.74304 0.59877 0.82368 0.81383 0.90590 0.06626 0.03943 0.20829 1.17447 0.81400 0.75171 0.57340 0.77035 0.94266 0.81573 0.03159 0.12062 0.06451 1.17446 0.81404 0.74205 0.55208 0.85804 0.78797 0.90003 0.19610 0.08297 0.11524 1.17451 0.81394 0.75144 0.54469 0.82227 0.84485 0.86408 0.08126 0.06305 0.05051 1.17440 0.81421 0.74394 0.61402 0.95256 0.76469 0.87106 0.22989 0.07549 0.13289 1.17425 0.81404 0.76699 0.21006 0.89694 0.86157 0.84259 0.00412 -0.06059 0.17610 1.17441 0.81417 0.77974 0.42488 0.84831 0.89352 0.82552 0.11038 0.13825 0.20719 1.17414 0.81398 0.74566 0.41671 0.91075 0.85500 0.89395 0.05181 0.07549 0.24179 1.17438 0.81403 0.77717 0.24427 0.88583 0.88964 0.78585 0.00923 0.02596 0.16102 1.17442 0.81433 0.78165 0.21017 0.87485 0.85847 0.79716 0.22194 0.03327 0.16145 1.17422 0.81427 0.73546 0.63901 0.79851 0.89954 0.97722 0.04974 0.10619 0.21331 1.17466 0.81396 0.80926 0.23391 0.86217 0.84023 0.72497 0.11272 0.09157 0.16769 0.51279 0.22344 0.51100 0.24839 0.51535 0.22156 0.51625 0.25081 0.51092 0.28274 0.51812 0.26047 0.48599 0.16406 0.43202 0.15206 0.51105 0.21469 0.46616 0.16036 0.47632 0.15014 0.50239 0.21852 0.50244 0.21936 0.48695 0.16984 0.48798 0.17687 0.47028 0.13688 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 O O O O O O N N N N N N 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 -0.263017 -0.453626 -0.505599 -0.450033 -0.400742 -0.233740 -0.185606 -0.072911 -0.311557 -0.121575 -0.380095 -0.596520 -0.187643 -0.059031 -0.222976 -0.010597 -0.373138 0.313929 -0.216367 -0.179263 0.232616 0.072304 -0.407464 0.168843 0.263764 0.240608 0.263092 0.232944 0.206344 0.221410 0.349956 0.415926 0.274259 0.373481 0.373536 0.279095 0.278195 0.343205 0.335152 0.392839 0.00000 -1.59363148e+00 1.51519435e-01 1.19914524e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0506 0.3851 3.0479 5.0839 -124.7223 -145.1990 -137.1303 -24.1486 8.9694 1.7934 10.9616 -9.5151 -1.4464 -24.1486 8.9694 1.7934 -308.8749 4.1028 -5.5432 -32.5635 -51.0393 33.6839 14.7394 -5.6348 14.8476 14.4076 -8175.3622 -1910.3643 -640.5193 -683.9491 208.1669 -459.6525 87.8555 -87.9852 -105.9520 -2588.3000 -1681.9013 -455.9415 -60.2590 -59.5447 -115.6172 0 -1245.2506378 8.483E-9 3.055E-5 8.1496466,-7.0742764,-1.0753702,-17.9538909,6.6685522,1.3333144 C01 [X(C12H16N6O6)] -1.5936315 0.1515194 1.1991452 @ -0.000076113 -0.000075033 0.000064498 0.000021694 -0.000045121 0.000013145 -0.000026842 -0.000027424 -0.000059307 0.000064162 -0.000012235 -0.000055740 0.000015069 -0.000037173 -0.000023108 -0.000018151 -0.000024652 -0.000016541 -0.000061149 0.000026432 0.000022441 0.000015474 0.000003865 -0.000002190 -0.000019995 0.000004528 -0.000007102 0.000004448 0.000033433 0.000012343 0.000002780 -0.000021212 0.000049167 -0.000014193 -0.000014302 0.000031669 -0.000052059 0.000054082 -0.000029485 0.000110098 0.000067085 -0.000080244 -0.000004050 -0.000018842 0.000027117 0.000078345 0.000024677 0.000010036 0.000008880 0.000020840 0.000016396 0.000036949 -0.000021051 0.000012263 -0.000012156 -0.000010496 -0.000007176 -0.000033103 0.000006403 0.000012308 0.000030702 -0.000036610 -0.000047047 0.000013782 0.000000997 -0.000013265 -0.000018827 0.000017745 -0.000066217 -0.000025598 0.000052375 0.000025415 0.000004967 -0.000005826 0.000005764 -0.000008329 -0.000013250 0.000015418 -0.000000503 -0.000002204 -0.000000516 -0.000014358 -0.000005881 0.000010377 -0.000000561 -0.000004539 -0.000000972 -0.000004898 -0.000002616 -0.000001886 0.000001762 0.000012478 0.000001848 0.000022618 0.000013976 0.000042795 -0.000001119 0.000001287 0.000004404 -0.000052876 0.000002773 0.000040307 -0.000000653 0.000016480 0.000009383 0.000000663 0.000003792 0.000017481 0.000023012 -0.000012582 0.000001024 -0.000000713 0.000018056 -0.000029245 0.000001798 0.000003986 -0.000009311 -0.000010961 0.000005757 0.000003757 324.1649999999998 AuxInfo=1/0/N:23,17,19,16,24,20,15,13,21,18,14,22,12,11,8,10,9,7,4,5,6,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2,21.1/rA:40OOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s7s13;s3s13;s1s15;s4s16;s7s9;s7s8;s8s18;s10s11s20;s9s10s12;s11;s5s6s23;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s11;s23;s23;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000260472 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H16N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1649999999998 0 1 AuxInfo=1/0/N:23,17,19,16,24,20,15,13,21,18,14,22,12,11,8,10,9,7,4,5,6,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2,21.1/rA:40OOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s7s13;s3s13;s1s15;s4s16;s7s9;s7s8;s8s18;s10s11s20;s9s10s12;s11;s5s6s23;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s11;s23;s23;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3665.inp" -scrdir="/scratch/" chk=000260472-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 000260472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000064 0.070624 0.017069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.184290e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.8099165743 272 640 272 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1649999999998 AuxInfo=1/0/N:23,17,19,16,24,20,15,13,21,18,14,22,12,11,8,10,9,7,4,5,6,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2,21.1/rA:40OOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s7s13;s3s13;s1s15;s4s16;s7s9;s7s8;s8s18;s10s11s20;s9s10s12;s11;s5s6s23;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s11;s23;s23;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.258590 0.000000 3.169784 3.749277 0.000000 3.712399 5.158334 2.721419 0.000000 10.145169 11.605855 10.024927 11.797868 0.000000 9.051300 10.432947 9.538513 11.356835 2.328210 0.000000 2.388107 3.578809 3.757018 5.503764 8.328820 7.069158 0.000000 4.443035 5.661773 5.746446 7.530356 6.615277 5.002591 2.300052 0.000000 3.402888 4.757886 2.590467 4.677567 7.510762 6.953377 2.491087 3.638414 0.000000 5.559004 7.007841 4.894968 6.794948 5.136123 4.984583 4.113943 3.781991 2.455609 0.000000 6.586834 8.021173 6.801076 8.673862 3.654385 2.745352 4.676817 3.090039 4.213835 2.357142 0.000000 5.461384 6.733318 3.608284 5.347851 7.077212 7.275149 4.820376 5.493638 2.345001 2.338372 4.695413 0.000000 2.435143 1.470578 2.505796 4.340878 10.377816 9.362234 2.557735 4.770255 3.304830 5.617982 6.822480 5.287876 0.000000 1.468955 2.387294 3.278647 4.691339 9.752469 8.532782 1.466086 3.700118 3.160809 5.272271 6.110504 5.442198 1.559380 0.000000 2.419534 2.512260 1.456037 2.837197 10.843254 10.071388 3.477386 5.728120 3.360215 5.811187 7.401147 4.918245 1.557555 2.477020 0.000000 1.496838 3.123605 2.514523 2.487142 11.127890 10.233676 3.553026 5.755162 3.873097 6.241129 7.642140 5.565353 2.425807 2.414033 1.553542 0.000000 2.463871 4.639609 2.844601 1.464208 11.204769 10.536472 4.510281 6.491803 4.191449 6.339494 7.933164 5.377555 3.797537 3.692619 2.595817 1.546996 0.000000 3.122537 4.514772 3.495537 5.458544 7.268034 6.306025 1.396283 2.328940 1.363455 2.739691 3.688721 3.548777 3.218261 2.573149 3.776413 4.056576 4.658970 0.000000 3.446901 4.503097 5.167613 6.831121 7.923529 6.340701 1.416018 1.339713 3.584833 4.526123 4.335158 5.778646 3.775637 2.565380 4.847398 4.786902 5.727598 2.245470 0.000000 4.267651 5.653674 4.872893 6.780477 6.088975 4.933077 2.239854 1.408625 2.468041 2.418498 2.437728 4.106092 4.486248 3.676159 5.181652 5.376594 5.917490 1.414703 2.167499 0.000000 5.392910 6.838941 5.436917 7.354144 4.848648 4.105448 3.576816 2.594571 2.849390 1.370228 1.364758 3.593369 5.568224 4.945205 6.061376 6.353810 6.657514 2.420677 3.581145 1.429468 0.000000 4.692176 6.076209 3.566684 5.517503 6.497220 6.307934 3.647117 4.120999 1.376797 1.374188 3.605449 1.373929 4.629949 4.509347 4.599019 5.130672 5.195769 2.291466 4.469553 2.732389 2.360064 0.000000 7.804721 9.269239 7.664125 9.492841 2.395345 2.465007 6.014907 4.546545 5.125919 2.810861 1.456760 4.952527 8.007429 7.410402 8.449856 8.752391 8.886339 4.892153 5.778352 3.789396 2.472922 4.185041 0.000000 8.967425 10.405816 9.089957 10.904383 1.391404 1.249983 7.076141 5.260791 6.520117 4.298803 2.422245 6.469820 9.225427 8.521264 9.786728 10.027536 10.211514 6.107531 6.582454 4.845903 3.726943 5.669527 1.517369 0.000000 3.289216 2.138801 2.594635 4.947731 9.793318 8.869312 2.645274 4.578610 2.988346 5.102347 6.337808 4.818711 1.106944 2.234875 2.211350 3.366124 4.566671 2.983164 3.798519 4.158655 5.105723 4.167968 7.455999 8.682489 0.000000 2.123863 2.305602 4.289115 5.512468 10.345103 8.924755 2.078793 3.937764 4.197033 6.155029 6.692903 6.509028 2.174993 1.106126 3.282822 3.072654 4.449058 3.415634 2.628537 4.277423 5.649150 5.513667 8.066629 9.055135 2.873081 0.000000 3.354404 2.625279 2.061706 2.943979 11.822994 11.097310 4.493986 6.753427 4.339641 6.759373 8.421048 5.652041 2.211129 3.391545 1.103614 2.204433 3.106273 4.825722 5.829720 6.225252 7.077562 5.501503 9.436962 10.791824 2.778413 4.012098 0.000000 2.122221 2.989597 3.415714 3.017409 12.120186 11.114851 4.236648 6.447852 4.910674 7.290332 8.580722 6.649313 2.836307 2.890174 2.184293 1.107677 2.218556 4.965753 5.342220 6.245124 7.319714 6.202505 9.747451 10.980302 3.898922 3.188305 2.403911 0.000000 2.454508 5.118095 2.923641 2.140817 10.237236 9.631156 4.148329 5.880371 3.580420 5.494798 7.062216 4.681453 4.047538 3.685085 3.046366 2.160174 1.109514 4.066282 5.299423 5.209908 5.828863 4.442943 7.959581 9.274556 4.666856 4.550369 3.798543 3.053081 0.000000 2.982289 5.247574 3.928459 2.059883 11.971208 11.237520 5.242740 7.154130 5.188163 7.252530 8.717792 6.382192 4.614735 4.351059 3.506801 2.199217 1.101196 5.526198 6.335507 6.708965 7.494393 6.177834 9.691155 10.964669 5.491096 4.926485 3.881236 2.421020 1.798379 0.000000 4.055854 0.990069 3.875417 5.307707 12.162034 11.094410 4.393178 6.461248 5.226234 7.484397 8.645009 6.983822 2.026045 3.273142 2.734374 3.629758 5.051857 5.169819 5.370792 6.346236 7.438132 6.479093 9.828677 11.007518 2.415476 3.291981 2.472454 3.450362 5.625214 5.690665 0.000000 3.004725 4.027744 1.060058 3.389445 8.989573 8.484837 3.061974 4.842310 1.532551 3.869781 5.745752 2.868033 2.595930 2.989373 2.075361 2.864459 3.185419 2.534047 4.424697 3.870366 4.381377 2.575466 6.620133 8.038118 2.499417 4.078699 2.946480 3.888526 2.904567 4.271463 4.329693 0.000000 3.750284 4.515179 5.866126 7.358070 8.748172 6.992354 2.189647 2.160677 4.580594 5.609572 5.250145 6.828259 4.123104 2.853153 5.304809 5.111486 6.176737 3.280096 1.087794 3.228900 4.619119 5.538561 6.706215 7.377895 4.296667 2.468443 6.205823 5.461264 5.873041 6.658107 5.433147 5.244516 0.000000 3.742170 4.905174 1.898879 1.003835 11.196922 10.837225 5.148919 7.146846 4.013482 6.123528 8.115046 4.536381 3.931825 4.470174 2.427923 2.613884 1.974050 4.945100 6.530552 6.284934 6.774002 4.792962 8.886781 10.333352 4.345357 5.395253 2.590122 3.340378 2.357303 2.864606 4.990171 2.634167 7.153960 0.000000 6.775020 8.154123 7.370353 9.221767 3.871148 2.312852 4.758605 2.779433 4.813857 3.284798 1.025608 5.608838 7.072240 6.222118 7.803060 7.959290 8.361067 4.028319 4.113025 2.633442 2.070205 4.426677 2.142235 2.494846 6.638981 6.648987 8.837829 8.823056 7.521515 9.085782 8.838955 6.327710 4.883122 8.718552 0.000000 7.829191 9.592298 7.632684 9.218007 2.642959 3.175557 6.310386 5.053419 5.167682 2.813895 2.130993 4.706739 8.256585 7.636727 8.508758 8.712383 8.652718 5.112964 6.210877 4.166506 2.815183 4.114667 1.107352 2.154391 7.787205 8.372113 9.502850 9.745269 7.661492 9.416123 10.156897 6.603462 7.172923 8.653233 2.888927 0.000000 8.139554 9.312918 7.589653 9.589690 2.642711 3.176835 6.307446 5.054770 5.162913 2.802613 2.130703 4.689987 8.045360 7.655209 8.472643 8.960430 9.125814 5.110989 6.213306 4.164242 2.810341 4.103959 1.107214 2.154926 7.371702 8.361099 9.391079 9.972018 8.252674 10.009279 9.775340 6.585033 7.179020 8.892657 2.894454 1.764180 0.000000 5.256241 6.384540 2.949901 4.582186 8.094534 8.247093 4.988737 6.042435 2.537534 3.272300 5.617219 1.017363 4.976567 5.337873 4.363047 5.091811 4.830997 3.883379 6.120371 4.714248 4.432439 2.082732 5.955889 7.472878 4.584594 6.432113 4.970778 6.145154 4.279269 5.858120 6.540535 2.459623 7.115348 3.713654 6.487869 5.708471 5.690090 0.000000 6.425208 7.722438 4.593318 6.201501 6.607268 7.121784 5.685996 6.075864 3.265509 2.498819 4.743978 1.015854 6.282559 6.407490 5.927105 6.557473 6.284150 4.351384 6.526218 4.667268 3.864598 2.063040 4.693396 6.185025 5.763269 7.459617 6.633515 7.646638 5.537953 7.254912 7.957316 3.883187 7.599361 5.403599 5.730747 4.343335 4.323993 1.769478 0.000000 10.908646 12.354071 10.932863 12.704972 0.995372 2.423684 9.043572 7.188343 8.392715 6.061599 4.383422 8.056105 11.169745 10.488106 11.699705 11.951098 12.060780 8.058506 8.519943 6.812671 5.657104 7.431270 3.269993 1.967446 10.592987 11.016902 12.691378 12.919844 11.090497 12.800742 12.934157 9.890020 9.273115 12.123050 4.408950 3.561436 3.562437 9.073270 7.600929 0.000000 C12H16N6O6 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 0 324.1649999999998 AuxInfo=1/0/N:23,17,19,16,24,20,15,13,21,18,14,22,12,11,8,10,9,7,4,5,6,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,12.3,15.2,16.2,17.2,21.1/rA:40OOOOOO1NN2N2N2NNCCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s1s7s13;s3s13;s1s15;s4s16;s7s9;s7s8;s8s18;s10s11s20;s9s10s12;s11;s5s6s23;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s11;s23;s23;s12;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5114568 0.1117427 0.0993677 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= 15576 NPrTT= 80752 LenC2= 12846 LenP2D= 40501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.16D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.85904827797 -1244.76802937730 0.091018900670 -1245.14539696655 -0.377367589251 -1244.98622563459 0.159171331969 -1245.21446056056 -0.228234925974 -1245.24835276681 -0.033892206250 -1245.25047139910 -0.002118632288 -1245.25071171994 -0.000240320841 -1245.25076876266 -0.000057042721 -1245.25064375178 0.000125010878 -1245.25064150092 0.000002250860 -1245.25064449992 -0.000002998995 -1245.25064447951 0.000000020410 -1245.25064455418 -0.000000074676 -1245.25064456140 -0.000000007214 -1245.25064456174 -0.000000000345 -1245.25064456178 -0.000000000043 -1245.25064456173 0.000000000053 -1245.25064456 18 1.239908720132e+03 -7.208598321817e+03 2.576629040549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447825. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.20D+02 1.22D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.82D+02 3.63D+00. 120 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.17D-01 6.18D-02. 120 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 6.52D-04 1.82D-03. 105 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.28D-07 2.76D-05. 16 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.30D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.87D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.461 4.512 207.176 4.224 -13.910 116.027 427.711 6.960 430.278 12.257 -49.981 189.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4275.800S 2018-02-19T18:08:53.000+01:00 -18.83915 -18.79717 -18.78513 -18.77619 -18.73959 -18.73001 -14.07734 -14.04627 -14.03086 -14.02324 -14.01330 -14.00825 -10.06835 -10.02786 -10.01030 -10.00781 -9.99249 -9.97678 -9.97615 -9.97374 -9.96000 -9.95004 -9.94304 -9.93001 -1.04740 -0.98048 -0.96891 -0.95918 -0.94397 -0.93289 -0.91297 -0.89852 -0.89307 -0.84397 -0.83414 -0.81637 -0.72696 -0.70882 -0.70173 -0.68783 -0.63178 -0.61446 -0.60776 -0.58548 -0.57628 -0.56972 -0.53314 -0.52534 -0.52323 -0.49788 -0.48392 -0.47831 -0.46449 -0.46112 -0.46055 -0.45001 -0.44958 -0.44424 -0.43443 -0.41843 -0.41771 -0.41274 -0.40989 -0.40458 -0.39185 -0.38653 -0.37845 -0.36243 -0.36037 -0.35446 -0.34082 -0.33486 -0.32894 -0.30769 -0.30449 -0.29357 -0.28602 -0.27547 -0.26682 -0.26317 -0.25397 -0.24774 -0.24435 -0.22863 -0.22752 -0.22074 -0.20835 -0.19732 -0.19641 -0.07701 -0.06632 -0.04309 -0.01604 0.01206 0.01366 0.04338 0.04738 0.06054 0.06294 0.07556 0.08294 0.08386 0.09052 0.09560 0.10308 0.11325 0.11839 0.12222 0.12584 0.12946 0.13196 0.14138 0.14737 0.14952 0.15883 0.16548 0.16838 0.17904 0.18004 0.18385 0.18833 0.20053 0.21004 0.21705 0.22344 0.22811 0.23134 0.23433 0.24621 0.25214 0.25515 0.26087 0.26249 0.26513 0.28031 0.28677 0.29777 0.29863 0.30380 0.30839 0.31764 0.32012 0.32162 0.33088 0.33725 0.34151 0.34670 0.35286 0.36154 0.36721 0.36934 0.37746 0.37908 0.39030 0.39778 0.40883 0.41189 0.42184 0.42785 0.43974 0.44219 0.45463 0.45519 0.46288 0.46691 0.47233 0.48187 0.49782 0.50312 0.51992 0.53352 0.54891 0.56464 0.56890 0.57760 0.58020 0.59346 0.60074 0.61160 0.62525 0.62676 0.63842 0.64282 0.65307 0.67298 0.67632 0.69828 0.71480 0.73676 0.74797 0.76527 0.77281 0.78306 0.78463 0.78592 0.79588 0.81015 0.82093 0.83755 0.85223 0.85884 0.86663 0.87378 0.88217 0.88660 0.89758 0.91260 0.92644 0.95285 0.96007 0.97547 0.98474 0.99923 1.01372 1.02253 1.02690 1.04171 1.04966 1.05716 1.06384 1.06550 1.09048 1.10131 1.10780 1.12677 1.13978 1.15389 1.16933 1.18319 1.20607 1.22706 1.26844 1.28307 1.29660 1.33986 1.37228 1.40319 1.44119 1.47312 1.48749 1.51892 1.55075 1.58191 1.65802 1.71140 1.73600 1.81372 1.83728 22.33806 22.36511 22.41271 22.43468 22.48743 22.52740 22.55292 22.56175 22.59976 22.61462 22.63634 22.72645 31.44364 31.48018 31.49827 31.52642 31.55505 31.56762 41.42862 41.48857 41.50363 41.52402 41.55308 41.60037 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 O O O O O O N N N N N N 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 -0.263097 -0.453560 -0.505564 -0.450038 -0.400751 -0.233738 -0.185753 -0.072834 -0.311533 -0.121548 -0.380137 -0.596430 -0.187932 -0.058603 -0.223048 -0.010733 -0.372989 0.314014 -0.216356 -0.179393 0.232713 0.072129 -0.407420 0.168844 0.263808 0.240563 0.263151 0.232988 0.206296 0.221388 0.349967 0.415875 0.274256 0.373473 0.373530 0.279088 0.278187 0.343203 0.335145 0.392838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N N N N N C C C C C C C C C C C C -0.263097 -0.103594 -0.089689 -0.076565 -0.007913 -0.233738 -0.185753 -0.072834 -0.311533 -0.121548 -0.006607 0.081917 0.075876 0.181960 0.040103 0.222255 0.054695 0.314014 0.057901 -0.179393 0.232713 0.072129 0.149855 0.168844 0.00000 1.53953620e+00 3.20265852e-01 -1.23621450e+00 2.69460848e+02 4.51222736e+00 2.07176474e+02 4.22429700e+00 -1.39103667e+01 1.16026898e+02 -6.8729 -4.2931 -0.0009 -0.0007 -0.0003 5.4362 20.1019 34.1814 46.8470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9966 34.0632 46.8444 51.7341 57.0189 75.1046 95.2495 107.2294 126.6596 140.9999 151.6391 197.3538 202.1888 216.3552 224.2472 235.3556 272.9978 295.4051 312.1142 321.3091 327.2150 349.6819 368.1994 417.0681 442.8520 455.1144 462.3562 478.3387 496.1916 502.7709 505.6430 549.6409 568.4060 584.8326 629.4140 633.4062 639.3292 647.9697 672.7030 696.7662 710.5842 713.6535 725.2153 774.2539 777.9244 800.8612 803.9286 805.6717 844.9861 880.2340 897.9583 930.9362 946.3382 971.3081 989.3948 989.9182 995.8717 1011.3650 1027.1878 1030.6876 1036.6242 1046.2135 1059.0654 1082.2310 1112.6220 1139.8012 1162.0013 1169.5610 1192.1851 1197.3795 1199.7224 1212.0817 1232.3221 1251.5149 1263.2888 1273.7514 1280.1177 1296.1666 1304.3745 1327.5947 1339.1470 1348.1308 1350.2361 1359.6781 1387.6607 1398.7003 1409.8978 1435.5711 1446.2224 1465.8172 1470.4692 1479.6375 1515.2180 1575.8633 1604.6601 1624.4224 1633.0325 1669.8192 2369.1728 2978.5884 2991.8465 3001.6495 3015.8187 3026.2459 3030.6796 3051.8950 3091.2673 3235.8662 3342.6573 3509.3556 3523.7965 3555.6810 3576.3795 3711.6537 7.3189 5.7047 5.7163 8.9450 7.4722 5.5171 2.9500 5.7711 6.4491 4.1634 5.0385 6.8799 6.2258 6.1785 5.2818 7.3438 5.7385 4.6325 5.3229 6.1953 1.3640 3.7443 5.5363 4.1512 5.6969 5.5119 5.2631 1.2665 1.7745 1.0896 6.3050 6.8644 5.4978 4.0249 1.3280 3.7460 5.4832 1.7204 2.7372 4.7000 3.6287 9.4095 5.2417 1.2142 3.3199 3.4751 3.6206 3.4189 8.4960 3.7913 4.5012 3.7790 2.3275 4.7367 4.4972 2.0531 4.9124 2.9379 3.1690 2.1420 1.5139 2.4842 2.2252 3.6648 2.6789 3.0917 1.3585 2.3540 1.3005 1.0854 1.4666 2.1869 2.4049 1.2364 1.5430 1.1550 1.3055 3.8833 1.2814 1.4948 1.6960 1.6309 1.5744 4.6012 2.2258 2.2250 1.2347 3.1412 1.8669 1.2307 1.0779 4.1050 4.2550 3.2008 2.8104 1.2129 3.0088 8.2530 1.0916 1.0675 1.0598 1.0844 1.0870 1.0853 1.0998 1.0878 1.0978 1.0987 1.0651 1.0779 1.0643 1.0452 1.0663 1.1056 0.0017 0.0039 0.0074 0.0141 0.0143 0.0183 0.0158 0.0391 0.0610 0.0488 0.0683 0.1579 0.1500 0.1704 0.1565 0.2397 0.2520 0.2382 0.3055 0.3768 0.0860 0.2698 0.4422 0.4254 0.6583 0.6727 0.6629 0.1707 0.2574 0.1623 0.9498 1.2218 1.0465 0.8111 0.3100 0.8855 1.3205 0.4256 0.7298 1.3444 1.0795 2.8235 1.6243 0.4288 1.1837 1.3132 1.3787 1.3075 3.5741 1.7307 2.1384 1.9296 1.2281 2.6329 2.5938 1.1854 2.8705 1.7705 1.9700 1.3407 0.9585 1.6020 1.4705 2.5289 1.9539 2.3665 1.0808 1.8972 1.0891 0.9168 1.2437 1.8929 2.1518 1.1410 1.4508 1.1041 1.2604 3.8439 1.2845 1.5523 1.7920 1.7464 1.6912 5.0118 2.5253 2.5646 1.4460 3.8141 2.3006 1.5580 1.3732 5.2951 5.7557 4.6833 4.2637 1.8857 4.7275 13.5581 3.6101 5.5800 5.5893 5.7565 5.8251 5.8561 5.9516 5.9694 6.1810 6.7779 7.0116 7.8213 7.7863 7.7855 8.0352 8.9741 0.1869 1.9526 1.1216 0.9576 0.3465 2.0890 8.7729 1.5928 1.2135 4.9294 9.0301 8.0659 1.5028 1.8081 0.6699 2.3432 4.0005 6.8352 1.3933 8.4709 151.6092 4.2387 2.8727 7.2765 27.1662 4.6522 4.2004 253.2078 40.2929 10.8002 42.4294 4.5663 42.1400 2.5959 42.2381 0.3406 10.1829 162.1391 48.7736 14.9800 41.9379 13.2948 5.6085 122.6994 25.7680 100.5438 35.0432 15.2172 6.2143 1.6882 25.4570 37.5306 29.8795 23.0566 90.6660 1.6164 77.7739 97.3936 56.7354 26.2130 110.1374 17.5024 317.3167 57.1825 2.6726 36.2809 15.7927 39.0176 44.8797 0.0399 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