Gaussian 09 GINC-KIMIK2027 CBGUSER 000216803 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.22769999999974 1 1 AuxInfo=1/0/N:22,21,27,25,26,23,24,13,17,9,10,12,15,11,20,16,14,18,19,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:48OOOO1NN2NNCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;;s5s9;s9;s11;s11;s2s12;s5;s3s14;s13s16;s1s7s15;s4s7s8;s8;s2;s3;s20;s20;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s15;s17;s7;s8;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3960.inp" -scrdir="/scratch/" chk=000216803.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 000216803 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 6 18 14 21 16 22 19 6 10 15 18 19 36 19 20 37 10 11 28 29 30 31 12 13 14 32 17 33 16 18 34 17 35 23 24 38 39 40 41 42 43 25 44 26 45 27 46 27 47 48 1.3731 1.4245 1.3705 1.454 1.3762 1.4523 1.2082 1.3128 1.4942 1.3934 1.3575 1.4945 1.0285 1.3776 1.4534 1.0248 1.5352 1.5037 1.1131 1.1169 1.1202 1.1205 1.4073 1.3934 1.3963 1.0883 1.4041 1.0892 1.4311 1.4032 1.0951 1.3927 1.0895 1.4076 1.3992 1.0965 1.0961 1.0945 1.0991 1.0934 1.094 1.3956 1.0883 1.3998 1.0931 1.4005 1.0925 1.3966 1.0922 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 6 14 16 6 6 10 1 18 18 19 19 19 20 10 10 10 11 11 28 5 5 5 9 9 30 9 9 12 11 11 14 11 11 17 2 2 12 5 5 18 3 3 14 13 13 16 1 1 7 4 4 7 8 8 23 2 2 2 38 38 39 3 3 3 41 41 42 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 21 22 10 15 15 5 19 36 36 20 37 37 11 28 29 28 29 29 9 30 31 30 31 31 12 13 13 14 32 32 17 33 33 12 16 16 18 34 34 14 17 17 16 35 35 7 15 15 7 8 8 23 24 24 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 27 46 46 27 47 47 26 48 48 107.2989 118.2487 117.6018 122.3654 111.6131 125.9894 108.879 119.3867 118.2092 122.404 123.4194 121.1196 115.4589 112.2216 110.9316 108.2093 110.8955 110.2526 103.9822 110.3762 108.0061 109.342 110.8904 110.6514 107.4862 119.2171 120.6696 120.1128 120.0408 121.4345 118.4893 120.3981 120.8267 118.768 113.0465 127.2422 119.6681 105.3983 126.2194 128.3302 115.0074 125.3983 119.5914 120.1803 119.0259 120.7937 116.8553 106.8091 136.3346 116.8569 130.4299 112.712 115.9961 122.4673 121.5364 101.6988 109.7241 110.3687 111.9652 111.5285 111.1735 101.4104 110.2931 110.5633 110.9508 110.8718 112.2508 118.7058 121.686 119.6082 118.6442 121.7287 119.6271 120.4873 119.6 119.9127 120.6397 119.3381 120.0222 119.9865 119.893 120.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 18 6 6 21 21 14 14 14 22 22 16 16 16 10 15 6 6 6 15 15 15 6 6 10 10 19 19 36 36 18 18 36 36 20 20 37 37 19 19 37 37 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 13 13 9 9 12 12 11 11 32 32 11 11 33 33 2 2 12 12 5 5 34 34 3 3 14 14 8 8 24 24 8 8 23 23 20 20 44 44 20 20 45 45 23 23 46 46 24 24 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 18 18 14 14 21 21 21 16 16 22 22 22 6 6 10 10 10 10 10 10 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 5 7 15 12 16 38 39 40 14 17 41 42 43 1 1 9 30 31 9 30 31 18 34 18 34 1 15 1 15 4 8 4 8 4 7 4 7 23 24 23 24 5 30 31 5 30 31 5 30 31 12 13 12 13 12 13 14 32 14 32 17 33 17 33 2 16 2 16 16 35 16 35 3 17 3 17 1 7 1 7 13 35 13 35 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 48 0.2909 179.9035 -0.4011 -167.025 15.3984 173.5352 -67.7777 55.0702 -171.8372 8.7913 176.3344 -66.0495 58.6947 -178.1214 -0.0662 96.1212 -142.4996 -25.8237 -81.6441 39.7351 156.411 -0.1877 -177.7349 177.782 0.2348 177.8529 -1.7248 -2.0126 178.4097 -4.0592 176.2997 175.8005 -3.8407 -1.043 178.5364 178.407 -2.0136 179.286 -0.9048 -0.1925 179.6166 62.6244 -57.0267 -176.2066 -62.0397 178.3093 59.1294 -175.5027 64.8463 -54.3336 -95.719 84.0237 28.9649 -151.2924 143.581 -36.6763 178.9024 -3.293 -0.8418 176.9628 -179.6854 1.2998 0.055 -178.9598 -176.7196 1.0602 5.4116 -176.8086 0.5035 -179.3567 179.5384 -0.3218 -2.4814 176.9294 -179.9149 -0.5041 0.3539 179.9603 177.8312 -2.5623 179.068 -1.0744 -0.277 179.5807 179.7147 -0.2344 -0.0964 179.9545 -179.6716 0.3019 0.1272 -179.8993 0.0133 -179.9442 179.9634 0.006 -0.0757 179.8523 179.9503 -0.1218 0.0361 -179.9021 179.9934 0.0552 -0.0044 179.9337 -179.9319 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 17246 LenP2D= 52199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00286 0.00376 0.00451 0.00534 0.00667 0.00959 0.01009 0.01296 0.01381 0.01503 0.01533 0.01728 0.01821 0.01878 0.01921 0.01953 0.01974 0.02002 0.02027 0.02036 0.02063 0.02071 0.02094 0.02095 0.02100 0.02105 0.02112 0.02116 0.02118 0.02125 0.02132 0.02136 0.02207 0.02273 0.03276 0.04012 0.04302 0.04635 0.05315 0.05702 0.08758 0.09416 0.09968 0.10053 0.10636 0.10694 0.12647 0.12923 0.14763 0.15398 0.15874 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16018 0.16027 0.16043 0.16067 0.16203 0.16601 0.17400 0.21158 0.22000 0.22004 0.22156 0.22376 0.22443 0.23119 0.23222 0.23659 0.23717 0.24258 0.24625 0.24773 0.24929 0.25078 0.25118 0.25711 0.26921 0.28328 0.30076 0.30343 0.31508 0.31703 0.31858 0.31939 0.32296 0.32756 0.33438 0.33789 0.34030 0.34088 0.34237 0.34313 0.34387 0.34515 0.34543 0.34565 0.34666 0.34708 0.34914 0.34999 0.35031 0.35232 0.36278 0.37324 0.38128 0.38786 0.39608 0.40444 0.41417 0.41699 0.42532 0.43038 0.43532 0.43769 0.44299 0.45295 0.45582 0.45865 0.45982 0.46148 0.46515 0.47888 0.48783 0.50413 0.52032 0.52608 0.54992 0.57908 0.66843 0.94653 RFO step: Lambda=-5.03878070D-08. 1 2 0.00111597 0.00000054 0.00000021 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.75555 2.64498 2.64019 2.80516 2.63687 2.78127 2.37637 2.57690 2.80725 2.60476 2.56600 2.75976 1.93787 2.59358 2.71415 1.93463 2.95784 2.86546 2.08774 2.09011 2.08210 2.08293 2.68032 2.67575 2.66674 2.07192 2.66741 2.07212 2.71094 2.65251 2.04666 2.67877 2.06668 2.68226 2.67933 2.07857 2.07855 2.08892 2.07666 2.09020 2.08979 2.66126 2.07505 2.66711 2.06186 2.67350 2.06821 2.67115 2.06905 2.06802 1.90562 2.08810 2.06243 2.05605 2.01368 2.20766 1.78447 2.10956 2.04438 2.12919 2.22306 2.06890 1.99111 1.98711 1.88986 1.83091 1.94246 1.93642 1.87027 1.94174 1.86927 1.86728 1.93737 1.93499 1.91068 2.09993 2.11605 2.06694 2.12967 2.11490 2.03826 2.10351 2.09994 2.07956 2.01962 2.18453 2.07655 1.83272 2.18207 2.26839 2.03701 2.16698 2.07909 2.11016 2.07955 2.09344 2.05049 1.88829 2.34436 2.08441 2.24268 1.95609 2.03034 2.14815 2.10469 1.82222 1.93671 1.92334 1.93856 1.91845 1.92248 1.83006 1.93701 1.93903 1.91661 1.91630 1.92282 2.09158 2.10247 2.08913 2.07258 2.10088 2.10972 2.09635 2.08768 2.09916 2.11411 2.07759 2.09149 2.08706 2.09674 2.09938 0.00314 3.13069 -0.00201 -2.40900 0.80942 3.00115 -1.19233 0.94184 -3.12946 0.02830 3.13725 -1.07755 1.06820 -3.03703 -0.00333 1.65760 -2.50555 -0.45823 -1.36268 0.75735 2.80468 0.00223 -3.13457 3.02507 -0.11173 3.11297 -0.04043 -0.01707 3.11271 -0.05275 3.09163 3.07672 -0.06208 -0.01418 3.12431 3.11000 -0.03469 -3.14132 -0.00067 0.01703 -3.12550 1.04090 -1.03890 3.11663 -1.12943 3.07396 0.94630 -3.12206 1.08132 -1.04633 -1.68995 1.42677 0.45181 -2.71465 2.53272 -0.63375 3.09495 -0.07655 -0.02246 3.08922 -3.10204 0.06003 0.01514 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0.00012 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00004 -0.00004 0.00001 0.00001 -0.00016 0.00015 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00010 -0.00005 0.00005 -0.00005 0.00000 -0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00023 0.00013 -0.00001 0.00000 -0.00005 0.00105 0.00103 0.00106 -0.00035 -0.00041 0.00018 0.00020 0.00016 -0.00004 0.00041 0.00066 0.00069 0.00058 0.00015 0.00018 0.00007 -0.00043 -0.00019 0.00006 0.00031 -0.00035 -0.00017 0.00001 0.00018 0.00090 0.00099 0.00052 0.00062 -0.00002 -0.00012 -0.00012 -0.00023 -0.00038 -0.00041 -0.00028 -0.00031 0.00022 0.00031 0.00014 0.00025 0.00035 0.00018 0.00017 0.00027 0.00010 -0.00075 -0.00077 -0.00072 -0.00073 -0.00074 -0.00075 0.00008 0.00011 0.00009 0.00012 -0.00003 0.00001 -0.00004 0.00000 -0.00009 -0.00004 -0.00012 -0.00007 -0.00006 0.00004 -0.00009 0.00000 -0.00006 0.00000 -0.00012 -0.00005 0.00024 0.00008 -0.00002 -0.00018 0.00017 0.00007 0.00011 0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00004 0.00007 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 2.75577 2.64510 2.64016 2.80514 2.63696 2.78130 2.37634 2.57676 2.80750 2.60476 2.56591 2.76002 1.93785 2.59352 2.71411 1.93462 2.95766 2.86553 2.08772 2.09011 2.08209 2.08292 2.68031 2.67578 2.66675 2.07194 2.66742 2.07214 2.71096 2.65253 2.04665 2.67880 2.06668 2.68226 2.67933 2.07857 2.07857 2.08893 2.07665 2.09022 2.08982 2.66126 2.07507 2.66713 2.06186 2.67353 2.06821 2.67116 2.06905 2.06802 1.90556 2.08819 2.06245 2.05603 2.01378 2.20764 1.78444 2.10953 2.04449 2.12909 2.22307 2.06888 1.99111 1.98709 1.88993 1.83092 1.94240 1.93638 1.87031 1.94178 1.86914 1.86714 1.93745 1.93511 1.91070 2.09994 2.11605 2.06694 2.12968 2.11490 2.03824 2.10351 2.09997 2.07953 2.01966 2.18448 2.07656 1.83273 2.18190 2.26854 2.03701 2.16700 2.07907 2.11017 2.07953 2.09346 2.05049 1.88827 2.34438 2.08436 2.24278 1.95604 2.03039 2.14810 2.10470 1.82221 1.93676 1.92335 1.93852 1.91845 1.92247 1.83010 1.93703 1.93904 1.91660 1.91629 1.92278 2.09159 2.10244 2.08915 2.07258 2.10092 2.10968 2.09634 2.08768 2.09917 2.11411 2.07757 2.09151 2.08706 2.09674 2.09938 0.00291 3.13082 -0.00202 -2.40900 0.80936 3.00220 -1.19130 0.94290 -3.12981 0.02789 3.13743 -1.07735 1.06836 -3.03707 -0.00292 1.65826 -2.50487 -0.45765 -1.36253 0.75753 2.80474 0.00180 -3.13475 3.02513 -0.11142 3.11262 -0.04060 -0.01706 3.11290 -0.05185 3.09262 3.07724 -0.06146 -0.01420 3.12419 3.10988 -0.03492 3.14149 -0.00108 0.01675 -3.12582 1.04111 -1.03859 3.11677 -1.12918 3.07430 0.94648 -3.12189 1.08159 -1.04623 -1.69071 1.42600 0.45110 -2.71538 2.53198 -0.63450 3.09502 -0.07644 -0.02238 3.08934 -3.10207 0.06004 0.01510 -3.10598 -3.06550 0.00435 0.10472 -3.10861 0.01005 -3.13895 3.13136 -0.01763 -0.04293 3.08340 -3.10545 0.02088 0.00025 -3.13048 3.13646 0.00573 3.09694 -0.03719 -0.02818 3.12088 3.14064 0.00018 0.00000 -3.14046 -3.13938 0.00302 0.00119 -3.13960 -0.00090 -3.14117 3.13957 -0.00070 -0.00152 3.13927 3.13927 -0.00313 0.00059 -3.13990 3.14085 0.00036 0.00064 3.14112 -3.14014 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.005807 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.522340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 5 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 6 18 14 21 16 22 19 6 10 15 18 19 36 19 20 37 10 11 28 29 30 31 12 13 14 32 17 33 16 18 34 17 35 23 24 38 39 40 41 42 43 25 44 26 45 27 46 27 47 48 1.4582 1.3997 1.3971 1.4844 1.3954 1.4718 1.2575 1.3636 1.4855 1.3784 1.3579 1.4604 1.0255 1.3725 1.4363 1.0238 1.5652 1.5163 1.1048 1.106 1.1018 1.1022 1.4184 1.4159 1.4112 1.0964 1.4115 1.0965 1.4346 1.4036 1.083 1.4175 1.0936 1.4194 1.4178 1.0999 1.0999 1.1054 1.0989 1.1061 1.1059 1.4083 1.0981 1.4114 1.0911 1.4148 1.0945 1.4135 1.0949 1.0943 -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 = 0.0001|-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 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 A80 A81 A82 6 14 16 6 6 10 1 18 18 19 19 19 20 10 10 10 11 11 28 5 5 5 9 9 30 9 9 12 11 11 14 11 11 17 2 2 12 5 5 18 3 3 14 13 13 16 1 1 7 4 4 7 8 8 23 2 2 2 38 38 39 3 3 3 41 41 42 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 18 21 22 10 15 15 5 19 36 36 20 37 37 11 28 29 28 29 29 9 30 31 30 31 31 12 13 13 14 32 32 17 33 33 12 16 16 18 34 34 14 17 17 16 35 35 7 15 15 7 8 8 23 24 24 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 27 46 46 27 47 47 26 48 48 109.1839 119.6396 118.1684 117.803 115.3756 126.4895 102.2424 120.8687 117.1342 121.9937 127.3718 118.5391 114.0824 113.8529 108.2811 104.9032 111.2947 110.9485 107.1588 111.2534 107.1015 106.9872 111.0032 110.8668 109.4738 120.3172 121.241 118.427 122.0208 121.1746 116.7837 120.5222 120.3175 119.15 115.7159 125.1641 118.9775 105.0069 125.0232 129.9692 116.7119 124.1587 119.123 120.9035 119.1497 119.9454 117.4845 108.1908 134.322 119.4279 128.4963 112.0756 116.33 123.0799 120.5901 104.4057 110.9653 110.1992 111.0711 109.9192 110.1498 104.8545 110.9827 111.0985 109.8135 109.7959 110.1696 119.8386 120.4629 119.6985 118.7502 120.3718 120.8779 120.1118 119.6152 120.273 121.1293 119.0373 119.8333 119.5799 120.1346 120.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 18 6 6 21 21 14 14 14 22 22 16 16 16 10 15 6 6 6 15 15 15 6 6 10 10 19 19 36 36 18 18 36 36 20 20 37 37 19 19 37 37 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 13 13 9 9 12 12 11 11 32 32 11 11 33 33 2 2 12 12 5 5 34 34 3 3 14 14 8 8 24 24 8 8 23 23 20 20 44 44 20 20 45 45 23 23 46 46 24 24 47 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 18 18 14 14 21 21 21 16 16 22 22 22 6 6 10 10 10 10 10 10 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 5 7 15 12 16 38 39 40 14 17 41 42 43 1 1 9 30 31 9 30 31 18 34 18 34 1 15 1 15 4 8 4 8 4 7 4 7 23 24 23 24 5 30 31 5 30 31 5 30 31 12 13 12 13 12 13 14 32 14 32 17 33 17 33 2 16 2 16 16 35 16 35 3 17 3 17 1 7 1 7 13 35 13 35 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 0.1798 179.3754 -0.115 -138.0257 46.3762 171.953 -68.3155 53.9636 -179.305 1.6217 179.7512 -61.7392 61.2034 -174.0091 -0.1907 94.9735 -143.5577 -26.2545 -78.0758 43.393 160.6961 0.1278 -179.5975 173.3237 -6.4016 178.3602 -2.3166 -0.9779 178.3454 -3.0223 177.1375 176.2831 -3.5571 -0.8123 179.0098 178.19 -1.9878 180.0159 -0.0381 0.9758 -179.0782 59.639 -59.5248 178.5696 -64.7115 176.1247 54.2191 -178.881 61.9552 -59.9504 -96.8271 81.7479 25.887 -155.538 145.1139 -36.3111 177.3274 -4.386 -1.2871 176.9995 -177.7338 3.4395 0.8674 -177.9593 -175.6351 0.2519 6.0071 -178.106 0.579 -179.8508 179.4193 -1.0105 -2.4564 176.6657 -177.9227 1.1995 0.0004 -179.3677 179.7069 0.3388 177.4318 -2.135 -1.6206 178.8126 179.9476 0.0134 0.0002 -179.934 -179.8753 0.1687 0.0685 -179.8875 -0.0515 -179.9754 179.8833 -0.0406 -0.0877 179.8668 179.8681 -0.1774 0.033 -179.9033 179.9563 0.0201 0.0377 179.9738 -179.9164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 348.22769999999974 AuxInfo=1/0/N:22,21,27,25,26,23,24,13,17,9,10,12,15,11,20,16,14,18,19,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:48OOOO1NN2NNCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;;s5s9;s9;s11;s11;s2s12;s5;s3s14;s13s16;s1s7s15;s4s7s8;s8;s2;s3;s20;s20;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s15;s17;s7;s8;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425218 0.000000 7.344954 2.846943 0.000000 4.129163 4.467076 5.101277 0.000000 2.185273 5.028374 6.327494 4.172942 0.000000 1.373117 5.594849 7.312291 4.785480 1.312792 0.000000 2.370439 4.860833 6.528964 2.307598 3.576628 3.513384 0.000000 4.759570 5.449054 6.631952 2.348701 5.737112 5.877164 2.391904 0.000000 4.398762 4.814396 5.684739 5.739521 2.487319 3.331950 5.655176 7.562094 0.000000 3.618916 5.545497 6.416664 5.219638 1.494181 2.460914 5.012545 7.047942 1.535194 0.000000 4.746648 3.619063 4.181784 5.005404 2.998770 4.030785 5.373010 6.915269 1.503717 2.522714 0.000000 4.434779 2.307869 3.655886 4.552421 3.282212 4.066049 4.755333 6.147860 2.511460 3.399394 1.407270 0.000000 5.844926 4.168009 3.720254 5.285630 3.969763 5.159367 6.166074 7.409121 2.518025 3.303639 1.393441 2.426875 0.000000 5.326158 1.370463 2.367897 4.376460 4.387288 5.208646 5.041049 5.892663 3.797775 4.607907 2.428511 1.396348 2.805460 0.000000 2.270329 4.379394 5.556367 2.781585 1.393381 2.238855 2.562743 4.475585 3.313444 2.573122 3.181351 3.138163 3.939401 3.858155 0.000000 6.351881 2.509953 1.376206 4.709441 5.119805 6.147956 5.905009 6.486518 4.313059 5.089642 2.809392 2.444558 2.424353 1.431052 4.523268 0.000000 6.566164 3.739995 2.460519 5.153353 4.939474 6.117739 6.409221 7.217659 3.809830 4.549942 2.427615 2.809976 1.404126 2.440494 4.552629 1.392732 0.000000 1.424503 4.654383 6.291657 2.709693 2.224619 2.253425 1.357463 3.641892 4.401121 3.681225 4.325610 3.928773 5.216796 4.536289 1.403238 5.417885 5.708181 0.000000 3.754348 4.730421 5.886278 1.208234 4.427334 4.713066 1.494536 1.377582 6.248190 5.694861 5.649559 5.015252 6.154455 4.922534 3.123937 5.515619 6.098517 2.463207 0.000000 6.148951 6.024235 6.714438 2.976176 6.901221 7.192342 3.782401 1.453392 8.558423 8.103587 7.740471 6.985170 8.025608 6.482560 5.559951 6.836692 7.609345 4.938958 2.493095 0.000000 6.746016 1.454034 2.561310 5.167215 6.419837 7.011144 5.852083 5.903476 6.148099 6.913686 4.842299 3.645089 5.112255 2.424597 5.650847 2.945970 4.331730 5.871120 5.441513 6.171155 0.000000 8.575706 4.293440 1.452284 6.055885 7.373940 8.462536 7.732803 7.690555 6.564232 7.282847 5.086197 4.858791 4.267698 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100.9615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22769999999974 AuxInfo=1/0/N:22,21,27,25,26,23,24,13,17,9,10,12,15,11,20,16,14,18,19,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:48OOOO1NN2NNCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;;s5s9;s9;s11;s11;s2s12;s5;s3s14;s13s16;s1s7s15;s4s7s8;s8;s2;s3;s20;s20;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s15;s17;s7;s8;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461149 0.000000 7.296183 2.868783 0.000000 4.171794 4.527842 4.936198 0.000000 2.197511 5.188694 6.388207 4.186518 0.000000 1.458172 5.754437 7.399319 4.916843 1.363638 0.000000 2.357351 4.837124 6.370958 2.349202 3.555711 3.597639 0.000000 4.702199 5.366268 6.398953 2.369311 5.689993 5.926841 2.350107 0.000000 4.392846 4.917056 5.766458 5.709290 2.518424 3.334451 5.599096 7.477673 0.000000 3.616446 5.692731 6.515286 5.221093 1.485533 2.440502 4.980964 6.996895 1.565222 0.000000 4.726254 3.703949 4.251992 4.954306 3.046432 4.069048 5.292676 6.807950 1.516338 2.582396 0.000000 4.445446 2.377894 3.700104 4.562164 3.391660 4.161453 4.711124 6.069148 2.546048 3.489258 1.418367 0.000000 5.810056 4.232775 3.762386 5.147046 3.989708 5.197091 6.042117 7.246044 2.555637 3.366441 1.415947 2.434904 0.000000 5.312714 1.397126 2.409285 4.357087 4.488495 5.308410 4.960146 5.770901 3.856257 4.712051 2.475029 1.411180 2.841209 0.000000 2.270667 4.536814 5.579425 2.809121 1.378381 2.317426 2.545073 4.443092 3.307550 2.557752 3.193526 3.228358 3.908102 3.945158 0.000000 6.297367 2.513674 1.395373 4.565125 5.171978 6.215784 5.751533 6.278540 4.374275 5.179005 2.858724 2.451726 2.461131 1.434570 4.537410 0.000000 6.505884 3.773803 2.485507 4.969781 4.955438 6.158154 6.248141 7.008968 3.851202 4.614105 2.455088 2.808260 1.411534 2.459031 4.519231 1.417543 0.000000 1.399661 4.725462 6.242138 2.776466 2.207288 2.329513 1.357868 3.616825 4.370484 3.656903 4.292784 3.948151 5.153559 4.540647 1.403648 5.359828 5.627446 0.000000 3.715437 4.714641 5.709094 1.257520 4.388368 4.777675 1.460400 1.372463 6.177610 5.652624 5.561499 4.968617 6.009815 4.845721 3.098254 5.349323 5.916993 2.451825 0.000000 6.101999 5.969387 6.523057 3.031134 6.896625 7.268045 3.744976 1.436267 8.527649 8.109022 7.693976 6.955423 7.927742 6.413037 5.576312 6.686655 7.466246 4.939431 2.517841 0.000000 6.897056 1.484428 2.890700 5.683713 6.659253 7.212473 6.140828 6.302004 6.160594 7.078095 4.882324 3.639681 5.205746 2.491342 6.003682 3.114256 4.481829 6.164322 5.868436 6.666742 0.000000 8.453188 4.340484 1.471783 5.711253 7.357080 8.487439 7.460963 7.313274 6.642984 7.333283 5.155789 4.911464 4.300110 3.759107 6.539167 2.460113 2.888976 7.330062 6.647515 7.240682 4.237304 0.000000 7.059145 6.941279 7.643613 4.421635 8.109128 8.334767 4.739774 2.426097 9.794723 9.386131 8.979563 8.143107 9.274243 7.565300 6.836030 7.909934 8.783188 6.038215 3.739866 1.419388 7.482554 8.368622 0.000000 6.757019 6.021229 5.924773 2.957428 7.128806 7.740047 4.477827 2.509201 8.533806 8.165020 7.564093 6.959243 7.541807 6.273720 5.753825 6.237715 6.920301 5.450775 3.044755 1.417838 6.634064 6.390646 2.464383 0.000000 8.416083 7.830878 8.174658 5.425702 9.337931 9.653167 6.074437 3.727741 10.920394 10.552256 10.003873 9.180426 10.158541 8.458814 8.022427 8.637117 9.522388 7.335526 4.952442 2.446842 8.189363 8.719329 1.408276 2.841615 0.000000 8.165171 7.033551 6.607629 4.321948 8.506614 9.148085 5.871126 3.775676 9.814482 9.491025 8.765652 8.156648 8.618666 7.334932 7.128778 7.148992 7.850819 6.862101 4.450553 2.434598 7.427127 6.858116 2.819057 1.411373 2.444153 0.000000 8.908961 7.876771 7.712711 5.390651 9.519133 10.021159 6.556501 4.258608 10.934749 10.604712 9.913595 9.191686 9.869885 8.361396 8.154689 8.302513 9.109676 7.695650 5.244192 2.824282 8.168146 8.034464 2.446197 2.460223 1.414758 1.413511 0.000000 4.230890 4.918916 6.248112 6.182716 2.789309 3.163357 5.693833 7.684484 1.104785 2.180669 2.176373 2.688206 3.438966 4.088644 3.705871 4.888646 4.611683 4.481381 6.456047 8.822001 6.133100 7.272422 10.006442 8.980927 11.191831 10.292737 11.326754 0.000000 5.397342 5.762433 6.284923 6.619717 3.423688 4.221387 6.652860 8.501271 1.106037 2.136286 2.172980 3.397946 2.742136 4.602957 4.268735 4.899164 4.125879 5.406295 7.181106 9.506610 6.894917 6.995305 10.803865 9.422702 11.894822 10.666451 11.837899 1.779005 0.000000 4.259861 6.072355 6.426412 5.080387 2.093658 3.254000 5.266849 7.081607 2.213620 1.101800 2.855932 3.940810 3.167220 4.969197 2.748424 5.143908 4.368483 4.028981 5.710819 8.072879 7.426972 7.051934 9.410486 7.963817 10.497165 9.232680 10.423111 3.103600 2.490942 0.000000 3.892437 6.630294 7.588587 6.132668 2.092489 2.501337 5.623084 7.770796 2.212218 1.102240 3.528465 4.410534 4.337281 5.708466 3.383301 6.236960 5.646024 4.267545 6.455002 8.951574 8.012497 8.409692 10.186802 9.089707 11.397542 10.436453 11.515778 2.491584 2.475597 1.799619 0.000000 3.952960 2.529708 4.549974 4.884107 3.327672 3.737642 4.496722 6.046954 2.777531 3.644059 2.196336 1.096413 3.440790 2.141960 3.338190 3.427775 3.903548 3.733689 5.021707 7.070331 3.808791 5.861080 8.157317 7.287999 9.284575 8.536605 9.459278 2.488847 3.729873 4.342333 4.397794 0.000000 6.364557 5.329199 4.649075 5.823347 4.338640 5.580920 6.760166 8.031420 2.778812 3.410168 2.185122 3.435979 1.096520 3.937449 4.437494 3.445942 2.168553 5.782076 6.749824 8.706315 6.278202 4.936092 10.085472 8.255862 10.954009 9.310643 10.609522 3.788909 2.573888 2.976513 4.245114 4.361724 0.000000 3.331276 4.370073 4.856378 2.377096 2.187795 3.341993 3.051383 4.457179 3.478460 2.901977 3.002443 3.160660 3.334312 3.608031 1.083048 3.878187 3.757048 2.257504 3.093740 5.371749 5.761046 5.666985 6.725613 5.285048 7.788971 6.593693 7.737632 4.113263 4.325219 2.739246 3.882797 3.602248 3.857091 0.000000 7.444014 4.681928 2.755010 5.531393 5.821695 7.085070 7.069017 7.639322 4.720156 5.389617 3.438537 3.901803 2.166180 3.453632 5.349200 2.180183 1.093639 6.500463 6.590367 7.943521 5.205926 2.557733 9.267845 7.222319 9.886133 8.015664 9.325625 5.561196 4.828962 4.967821 6.395155 4.997015 2.478410 4.474945 0.000000 2.493397 5.395982 7.189296 3.275638 4.196012 3.916144 1.025475 2.552259 6.288508 5.668197 6.088420 5.418029 6.945420 5.696548 3.398325 6.605359 7.176992 2.040966 2.184331 3.982597 6.631222 8.338208 4.709437 4.966984 6.104935 6.301517 6.791826 6.237839 7.360235 6.062092 6.187374 5.031703 7.679117 4.030858 8.032525 0.000000 4.647671 5.760971 7.141086 3.246447 5.994408 6.000875 2.453110 1.023760 7.881190 7.386819 7.324078 6.506409 7.912431 6.302612 4.875237 6.977161 7.758674 3.809170 2.067441 2.076279 6.679756 8.150973 2.506461 3.378047 3.912263 4.510831 4.733068 7.959438 8.942704 7.591505 8.071817 6.316118 8.721280 5.087759 8.462210 2.221138 0.000000 7.010996 2.055677 3.891738 6.013815 7.104474 7.483708 6.181262 6.218292 6.832378 7.679160 5.669707 4.325266 6.149417 3.342018 6.436029 4.136665 5.509840 6.362010 5.976699 6.586035 1.099934 5.216432 7.225387 6.742024 7.942274 7.507348 8.076245 6.676647 7.640580 8.115611 8.562722 4.248551 7.236836 6.324221 6.266444 6.513974 6.448437 0.000000 7.475364 2.140503 2.294290 5.616157 7.145951 7.829672 6.456277 6.296725 6.704119 7.548907 5.308073 4.207924 5.364098 2.864815 6.347864 2.999629 4.390698 6.577960 5.936183 6.437298 1.099919 3.473487 7.257534 6.205309 7.806244 6.845268 7.621029 6.831673 7.395846 7.752045 8.549127 4.583557 6.398632 5.936060 4.925599 7.020455 6.791941 1.813729 0.000000 7.428975 2.135090 3.216760 6.550043 7.004824 7.561887 6.956863 7.323219 6.112264 7.227645 4.877711 3.741678 5.181861 2.758091 6.529180 3.306565 4.523102 6.814327 6.794379 7.740577 1.105408 4.446144 8.581540 7.675994 9.292301 8.469203 9.244589 6.026977 6.720769 7.614788 8.114247 3.916861 6.203607 6.302485 5.224525 7.456681 7.691478 1.805620 1.808153 0.000000 9.154173 4.749915 2.050133 6.183360 8.236119 9.313686 7.961799 7.519745 7.638109 8.319686 6.133512 5.732381 5.364666 4.458995 7.332405 3.327674 3.957713 7.991474 7.038962 7.268355 4.365327 1.098920 8.269993 6.373956 8.468946 6.643970 7.720824 8.209672 8.038307 8.065903 9.404944 6.600069 6.031569 6.480538 3.651974 8.785533 8.343623 5.224335 3.413171 4.641968 0.000000 8.279568 4.841101 2.134348 5.258874 7.108622 8.312253 7.218958 7.032018 6.607814 7.088635 5.188707 5.131077 4.207344 4.127809 6.228776 2.785718 2.871439 7.085706 6.319352 6.915490 5.000867 1.106087 8.113094 5.943836 8.443909 6.404177 7.675725 7.357157 6.948238 6.663397 8.169694 6.129761 4.710412 5.257632 2.354984 8.151050 7.941906 5.949758 4.273981 5.324682 1.804180 0.000000 9.004857 4.849711 2.135622 6.587731 7.724267 8.879226 8.244586 8.293176 6.657769 7.497687 5.216835 5.139024 4.237942 4.120336 7.068645 2.783635 2.886389 7.971742 7.543117 8.297590 4.678304 1.105871 9.444629 7.468068 9.821055 7.953843 9.138619 7.296183 6.850122 7.210600 8.531307 6.123274 4.741661 6.216544 2.366408 9.132756 9.112518 5.720428 4.031098 4.627641 1.803808 1.813805 0.000000 6.900982 7.213382 8.278084 4.921541 8.218622 8.263831 4.703668 2.635256 10.008101 9.575914 9.299531 8.401747 9.744209 7.932821 7.034900 8.449146 9.356718 6.055161 4.005926 2.191066 7.788715 9.129201 1.098071 3.460210 2.172848 3.917123 3.439307 10.111610 11.056947 9.706473 10.302440 8.272946 10.580339 7.089942 9.934026 4.436570 2.263043 7.412044 7.699676 8.874156 9.065482 8.934853 10.181420 0.000000 6.343297 5.557297 5.215012 2.253364 6.411277 7.167633 4.223915 2.765879 7.697148 7.332322 6.709116 6.238360 6.584746 5.590728 5.036514 5.428861 5.977723 4.971281 2.771797 2.182906 6.277894 5.622636 3.453306 1.091088 3.932697 2.182445 3.450838 8.232302 8.532294 7.051642 8.289452 6.682306 7.247400 4.430535 6.240308 4.907929 3.765894 6.552590 5.844220 7.255287 5.742381 5.080148 6.665902 4.362584 0.000000 9.207443 8.675375 9.129724 6.457338 10.269750 10.499908 6.903345 4.594291 11.891219 11.524793 10.993710 10.117462 11.194763 9.393443 8.981441 9.625201 10.557152 8.207058 5.889350 3.437305 8.957515 9.690209 2.168961 3.936060 1.094452 3.438992 2.181860 12.111583 12.885975 11.509656 12.343689 10.159423 12.010053 8.806604 10.936005 6.810632 4.591599 8.611366 8.595283 10.059836 9.382310 9.459223 10.790907 2.493148 5.027138 0.000000 8.802703 7.366533 6.497727 4.756214 8.899696 9.668840 6.588834 4.667885 10.037723 9.753209 8.924522 8.420496 8.602908 7.533875 7.528989 7.137817 7.739469 7.449512 5.133170 3.425038 7.690277 6.511105 3.913948 2.165844 3.436639 1.094892 2.176382 10.605679 10.812393 9.393065 10.732820 8.923081 9.226760 6.861003 7.754524 7.127266 5.485736 7.891410 6.992780 8.676649 6.246606 5.972290 7.581847 5.012013 2.502857 4.345181 0.000000 9.998943 8.749829 8.385411 6.405683 10.562379 11.096984 7.648222 5.352806 11.915677 11.611086 10.848316 10.136605 10.726754 9.237980 9.191717 9.087461 9.889285 8.774762 6.323246 3.918626 8.923823 8.573782 3.437775 3.449526 2.180292 2.180783 1.094348 12.333638 12.793461 11.390317 12.538307 10.443050 11.447908 8.726654 10.023254 7.883435 5.805779 8.830934 8.295218 9.982218 8.154812 8.213990 9.667005 4.342209 4.353168 2.515894 2.510089 0.000000 0.2251769 0.1213351 0.0905652 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= 300 300 300 300 300 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 17209 LenP2D= 51989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 301 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1254.11919896927 -1252.86059023206 1.258608737208 -1254.01635001844 -1.155759786378 -1253.27693202191 0.739417996529 -1254.56203978627 -1.285107764360 -1254.57705523535 -0.015015449075 -1254.59375164962 -0.016696414269 -1254.59678508719 -0.003033437571 -1254.59711100229 -0.000325915105 -1254.59734649412 -0.000235491826 -1254.59737316872 -0.000026674603 -1254.59741689322 -0.000043724504 -1254.59710242457 0.000314468656 -1254.59710588530 -0.000003460731 -1254.59710243699 0.000003448308 -1254.59710798514 -0.000005548152 -1254.59710905864 -0.000001073494 -1254.59710907635 -0.000000017714 -1254.59710907750 -0.000000001149 -1254.59710907760 -0.000000000101 -1254.59710907765 -0.000000000047 -1254.59710908 21 1.249754382927e+03 -7.753669239208e+03 2.824654764841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91426898e-01 1.56497247e+00 5.07651877e-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 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022918708 -0.017871059 0.001039997 0.002446792 0.002661846 -0.001986944 0.001908230 -0.006242564 0.003862355 -0.031286614 -0.044054385 0.041953328 0.022165975 -0.027050180 0.016586956 -0.054929122 0.054254921 -0.011396708 0.009076805 -0.006039556 -0.001222887 -0.002987871 -0.008586351 0.007461349 -0.017300777 -0.001980914 -0.008552083 -0.008407836 0.013635592 0.012212377 -0.005421437 0.009980255 -0.007591638 -0.006318999 -0.000257033 0.007617283 -0.002484679 -0.005824144 0.009117782 -0.003373022 0.008488087 0.004571057 0.007477575 -0.014695008 0.003716007 0.005587628 0.009123247 -0.013007216 -0.006019580 -0.002186199 0.009342449 0.003428184 -0.000248101 0.000136999 0.026247863 0.053469460 -0.046101463 -0.008711156 0.020425270 -0.010609627 0.012637764 0.001503238 -0.014539736 0.009889094 -0.005299828 -0.008681649 -0.000093609 0.000800769 -0.000507442 -0.011202020 -0.005722324 0.009099492 0.011816994 0.000461636 -0.005679316 -0.003482983 -0.006299585 0.006003787 0.009707067 -0.009632353 0.002560054 0.004169329 0.000896540 0.004682348 0.007458777 0.002614182 0.002391680 0.002522302 0.004358168 -0.010873884 0.010373318 -0.005823334 -0.004103916 0.001228947 0.002227263 -0.003788042 -0.003453543 0.001299616 0.003157012 -0.002455751 0.008919635 -0.002240922 0.000047058 -0.002639664 0.001293627 -0.002030150 -0.001390666 0.001600698 -0.002596052 -0.000747061 0.001532139 0.002965620 -0.005661928 -0.004216365 0.002487238 -0.003943421 -0.003752430 -0.000303894 -0.004867275 -0.002719010 -0.002183966 -0.006074028 0.005572269 0.000478982 -0.002146032 0.008401228 -0.006759194 -0.003413278 0.002152301 0.000271116 0.004793607 -0.003504454 0.002122560 0.001280253 -0.001784792 0.001345453 0.000116669 -0.000672929 -0.000565638 -0.001096533 0.001090755 0.001588515 -0.001517449 0.000378121 0.054929122 0.012899951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.62212193473 -1254.62213532170 -0.000013386972 -1254.62213454081 0.000000780889 -1254.62213539980 -0.000000858988 -1254.62213542500 -0.000000025206 -1254.62213544222 -0.000000017214 -1254.62213544472 -0.000000002506 -1254.62213544485 -0.000000000126 -1254.62213544480 0.000000000050 -1254.62213544 9 1.248794471343e+03 -7.715501278410e+03 2.806336320458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.030386 -18.890623 -18.881415 -18.872264 -14.281815 -14.264334 -14.216398 -14.181474 -10.192480 -10.181986 -10.118712 -10.098174 -10.066245 -10.062609 -10.060382 -10.038354 -10.036211 -10.020147 -10.017852 -10.010956 -10.008032 -10.007505 -10.005817 -10.002493 -10.001912 -10.000037 -9.997237 -1.251978 -1.119471 -1.099779 -1.069334 -1.041928 -1.031933 -1.002807 -0.926873 -0.891485 -0.873918 -0.868961 -0.806658 -0.802835 -0.782634 -0.776107 -0.764037 -0.761689 -0.738215 -0.714910 -0.713145 -0.702518 -0.678642 -0.666411 -0.651166 -0.648002 -0.627709 -0.623908 -0.620260 -0.610341 -0.584120 -0.578960 -0.575371 -0.556655 -0.550448 -0.540376 -0.535792 -0.531758 -0.524592 -0.515889 -0.506396 -0.505639 -0.495779 -0.493839 -0.491571 -0.483979 -0.483311 -0.477070 -0.472163 -0.470888 -0.469086 -0.466111 -0.457121 -0.447679 -0.437506 -0.432032 -0.429153 -0.417618 -0.414902 -0.402360 -0.387607 -0.385310 -0.380155 -0.372986 -0.369502 -0.362347 -0.338711 -0.323260 -0.309126 -0.305897 -0.279668 -0.261286 -0.182733 -0.169447 -0.142443 -0.136038 -0.133855 -0.131497 -0.117041 -0.104871 -0.073589 -0.061922 -0.058088 -0.052039 -0.032348 -0.026187 -0.024789 -0.017191 -0.011535 -0.004891 -0.001008 0.002798 0.007679 0.009914 0.013149 0.026281 0.035867 0.040174 0.043386 0.049696 0.051938 0.056548 0.060817 0.063020 0.064864 0.074635 0.077869 0.082934 0.084178 0.086058 0.091638 0.096700 0.099795 0.107231 0.112583 0.118759 0.126000 0.127050 0.129615 0.138204 0.139297 0.148478 0.154706 0.157789 0.159625 0.167043 0.174021 0.178859 0.180758 0.188087 0.189829 0.194879 0.196007 0.199546 0.201256 0.207326 0.212412 0.219419 0.222628 0.224075 0.230080 0.233193 0.239038 0.241076 0.250950 0.251866 0.255636 0.260866 0.269093 0.273561 0.285522 0.285903 0.287828 0.293928 0.299262 0.301526 0.306337 0.310693 0.312753 0.314329 0.318145 0.323237 0.332362 0.340199 0.341863 0.347814 0.358602 0.367141 0.374328 0.378799 0.380564 0.386501 0.395693 0.401984 0.410990 0.424195 0.430275 0.439432 0.447400 0.466784 0.472235 0.479294 0.497970 0.500591 0.505398 0.522828 0.528757 0.537506 0.538349 0.546893 0.555579 0.562865 0.572761 0.600985 0.605309 0.611690 0.631748 0.644985 0.649655 0.658446 0.670341 0.677033 0.682350 0.691092 0.707696 0.718349 0.730135 0.734740 0.759233 0.765538 0.768339 0.793711 0.802343 0.812984 0.823594 0.824690 0.834955 0.848117 0.855863 0.861460 0.867864 0.886981 0.912467 0.917944 0.924291 0.927259 0.955181 0.965913 0.968417 0.975814 0.979041 0.986586 0.992455 1.009359 1.015638 1.033232 1.039523 1.054919 1.064128 1.068748 1.090938 1.103355 1.106268 1.139719 1.154286 1.191323 1.196499 1.223934 1.227028 1.261267 1.281017 1.322591 1.337506 1.376169 1.392193 1.554153 1.585382 1.680130 1.706929 22.149554 22.200314 22.224666 22.267325 22.382520 22.427597 22.436966 22.440632 22.448587 22.453527 22.460964 22.493053 22.530245 22.533155 22.556538 22.576323 22.613507 22.673241 22.686108 31.174652 31.271471 31.309241 31.370869 41.306600 41.409356 41.466717 41.475029 29.114945 29.116290 29.117023 29.117164 22.043738 22.048627 22.044400 22.044623 15.955729 15.959420 15.953823 15.957468 15.956047 15.957219 15.956054 15.958175 15.956578 15.955369 15.958524 15.954753 15.954334 15.954595 15.953354 15.955868 15.954628 15.955606 15.955986 2.263276 2.280603 2.433790 2.500397 2.592999 2.326782 2.045199 2.069673 1.548463 1.562884 1.652804 1.694893 1.775559 1.672054 1.606141 1.704554 1.907153 1.642258 1.747794 1.689874 1.649058 1.509346 1.644296 1.473358 1.658920 1.584639 1.596147 1.502342 1.528423 1.345920 1.561979 1.447264 1.429795 1.429814 1.458870 1.363290 1.668142 1.577631 2.124328 2.129176 1.326782 1.383775 1.568764 1.287651 1.298719 1.238301 1.359596 1.740907 1.313394 1.820862 1.329171 1.691655 1.273651 1.314476 1.424446 1.306626 1.413164 1.442634 1.399844 1.966469 1.549424 1.673634 1.936297 1.651246 2.361933 1.907285 1.143566 1.660919 1.481905 1.919913 2.344934 1.991653 3.177345 1.907193 1.525052 1.386575 1.678721 1.547030 1.985759 2.214990 1.991811 2.395778 1.793239 1.829594 2.036378 1.617413 1.296104 1.530171 1.575751 1.458657 1.561857 1.745940 1.960516 1.410893 1.413714 1.470644 1.544290 1.534775 1.407861 1.431380 1.382605 1.647863 1.412340 1.360796 1.465571 1.734222 1.323503 1.642572 1.501623 1.850286 1.450864 1.323258 1.149652 1.309696 1.563433 1.607137 1.284226 1.368569 1.221608 1.860036 1.311055 1.485988 1.632972 1.578555 1.900774 1.420056 1.380831 1.483077 1.498279 1.587147 1.734908 1.684750 1.663202 1.543219 1.725357 1.785404 1.741271 1.757465 1.947920 2.109521 1.904892 1.371972 1.828704 2.003912 1.710441 1.980943 1.685472 2.011965 1.896840 1.909708 1.646740 1.862986 1.708557 1.661051 1.850287 1.940837 1.953937 2.239566 1.993906 1.737510 1.778796 2.406267 2.332523 1.985438 2.011638 1.770214 1.924085 2.268642 2.080201 1.675972 2.118269 2.273195 2.227418 1.981351 1.993657 2.085682 1.993711 2.219233 2.328331 2.027089 2.037019 3.090734 2.164821 2.277590 2.005732 3.365866 2.229039 1.878596 2.348755 2.284395 2.081781 2.182777 2.362431 2.558528 2.708611 2.508698 2.358851 2.456311 2.613658 2.534655 2.736495 2.575453 2.687442 2.646470 2.604945 2.714986 2.747079 2.751203 2.781299 2.521469 2.901587 2.815072 2.878576 2.919687 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0.000001061 0.000002486 348.22769999999974 AuxInfo=1/0/N:22,21,27,25,26,23,24,13,17,9,10,12,15,11,20,16,14,18,19,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:48OOOO1NN2NNCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;;s5s9;s9;s11;s11;s2s12;s5;s3s14;s13s16;s1s7s15;s4s7s8;s8;s2;s3;s20;s20;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s15;s17;s7;s8;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216803 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H21N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 1 1 AuxInfo=1/0/N:22,21,27,25,26,23,24,13,17,9,10,12,15,11,20,16,14,18,19,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:48OOOO1NN2NNCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;;s5s9;s9;s11;s11;s2s12;s5;s3s14;s13s16;s1s7s15;s4s7s8;s8;s2;s3;s20;s20;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s15;s17;s7;s8;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23539.inp" -scrdir="/scratch/" chk=000216803-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 000216803 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000226 0.000047 0.074800 0.024925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.697662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2405.7483061083 312 732 312 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 48 48 48 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 0 0 0 348.22769999999974 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4.251992 4.954306 3.046432 4.069049 5.292676 6.807951 1.516338 2.582395 0.000000 4.445446 2.377894 3.700104 4.562163 3.391659 4.161453 4.711123 6.069148 2.546047 3.489258 1.418367 0.000000 5.810057 4.232775 3.762386 5.147046 3.989708 5.197093 6.042118 7.246046 2.555637 3.366442 1.415947 2.434905 0.000000 5.312714 1.397127 2.409285 4.357087 4.488494 5.308410 4.960146 5.770902 3.856257 4.712050 2.475029 1.411180 2.841209 0.000000 2.270667 4.536815 5.579425 2.809121 1.378381 2.317426 2.545073 4.443093 3.307550 2.557752 3.193526 3.228358 3.908103 3.945158 0.000000 6.297367 2.513674 1.395373 4.565125 5.171978 6.215784 5.751533 6.278540 4.374276 5.179005 2.858724 2.451727 2.461132 1.434569 4.537410 0.000000 6.505885 3.773804 2.485506 4.969781 4.955439 6.158155 6.248142 7.008969 3.851202 4.614105 2.455089 2.808261 1.411534 2.459031 4.519231 1.417544 0.000000 1.399661 4.725463 6.242138 2.776466 2.207289 2.329513 1.357868 3.616825 4.370484 3.656903 4.292785 3.948151 5.153560 4.540647 1.403649 5.359829 5.627447 0.000000 3.715437 4.714641 5.709093 1.257520 4.388368 4.777676 1.460400 1.372463 6.177609 5.652624 5.561500 4.968616 6.009815 4.845721 3.098254 5.349323 5.916993 2.451825 0.000000 6.101999 5.969387 6.523056 3.031135 6.896625 7.268045 3.744976 1.436267 8.527648 8.109022 7.693976 6.955422 7.927742 6.413037 5.576312 6.686655 7.466246 4.939431 2.517841 0.000000 6.897056 1.484428 2.890701 5.683713 6.659253 7.212473 6.140827 6.302004 6.160594 7.078094 4.882324 3.639681 5.205747 2.491342 6.003683 3.114256 4.481829 6.164322 5.868435 6.666742 0.000000 8.453188 4.340483 1.471782 5.711253 7.357079 8.487440 7.460962 7.313274 6.642983 7.333282 5.155789 4.911464 4.300110 3.759107 6.539167 2.460112 2.888976 7.330062 6.647515 7.240682 4.237304 0.000000 7.059145 6.941279 7.643613 4.421636 8.109128 8.334767 4.739774 2.426097 9.794723 9.386131 8.979564 8.143107 9.274244 7.565300 6.836031 7.909934 8.783189 6.038215 3.739866 1.419389 7.482555 8.368622 0.000000 6.757019 6.021229 5.924772 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2.688205 3.438966 4.088644 3.705871 4.888646 4.611683 4.481381 6.456047 8.822001 6.133099 7.272422 10.006442 8.980927 11.191831 10.292737 11.326754 0.000000 5.397342 5.762434 6.284923 6.619716 3.423688 4.221388 6.652860 8.501271 1.106037 2.136285 2.172980 3.397946 2.742136 4.602957 4.268735 4.899164 4.125880 5.406295 7.181106 9.506609 6.894917 6.995305 10.803866 9.422701 11.894823 10.666451 11.837899 1.779005 0.000000 4.259861 6.072356 6.426411 5.080386 2.093657 3.254001 5.266850 7.081608 2.213620 1.101799 2.855932 3.940810 3.167221 4.969197 2.748424 5.143909 4.368484 4.028982 5.710819 8.072879 7.426973 7.051935 9.410486 7.963817 10.497166 9.232680 10.423112 3.103600 2.490941 0.000000 3.892437 6.630294 7.588586 6.132667 2.092488 2.501338 5.623084 7.770796 2.212218 1.102239 3.528465 4.410534 4.337280 5.708465 3.383300 6.236960 5.646024 4.267545 6.455001 8.951574 8.012496 8.409692 10.186802 9.089706 11.397543 10.436453 11.515778 2.491583 2.475597 1.799618 0.000000 3.952960 2.529708 4.549974 4.884106 3.327671 3.737642 4.496721 6.046954 2.777531 3.644058 2.196337 1.096413 3.440791 2.141960 3.338191 3.427775 3.903548 3.733689 5.021707 7.070330 3.808790 5.861080 8.157317 7.287999 9.284575 8.536605 9.459278 2.488847 3.729873 4.342333 4.397794 0.000000 6.364558 5.329199 4.649075 5.823346 4.338639 5.580921 6.760166 8.031420 2.778812 3.410168 2.185122 3.435979 1.096520 3.937449 4.437494 3.445942 2.168553 5.782077 6.749823 8.706315 6.278202 4.936093 10.085472 8.255862 10.954009 9.310643 10.609523 3.788908 2.573888 2.976513 4.245114 4.361724 0.000000 3.331276 4.370074 4.856377 2.377096 2.187795 3.341993 3.051383 4.457179 3.478460 2.901977 3.002443 3.160659 3.334312 3.608031 1.083048 3.878187 3.757049 2.257504 3.093740 5.371749 5.761046 5.666986 6.725614 5.285048 7.788972 6.593694 7.737633 4.113262 4.325218 2.739246 3.882796 3.602248 3.857091 0.000000 7.444013 4.681928 2.755010 5.531393 5.821694 7.085070 7.069017 7.639321 4.720156 5.389616 3.438537 3.901803 2.166179 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6.133511 5.732381 5.364666 4.458994 7.332405 3.327673 3.957712 7.991474 7.038961 7.268354 4.365327 1.098919 8.269994 6.373956 8.468947 6.643970 7.720825 8.209671 8.038307 8.065903 9.404943 6.600068 6.031569 6.480538 3.651973 8.785533 8.343622 5.224335 3.413170 4.641968 0.000000 8.279568 4.841101 2.134348 5.258874 7.108621 8.312254 7.218958 7.032019 6.607813 7.088635 5.188707 5.131077 4.207343 4.127809 6.228776 2.785718 2.871438 7.085706 6.319352 6.915490 5.000867 1.106087 8.113095 5.943836 8.443910 6.404177 7.675726 7.357156 6.948238 6.663398 8.169694 6.129761 4.710412 5.257632 2.354984 8.151050 7.941906 5.949758 4.273981 5.324682 1.804179 0.000000 9.004857 4.849711 2.135622 6.587730 7.724267 8.879226 8.244586 8.293176 6.657769 7.497686 5.216835 5.139024 4.237941 4.120335 7.068645 2.783634 2.886388 7.971742 7.543117 8.297590 4.678304 1.105872 9.444629 7.468068 9.821055 7.953843 9.138620 7.296182 6.850121 7.210600 8.531306 6.123273 4.741660 6.216544 2.366407 9.132756 9.112518 5.720428 4.031098 4.627641 1.803808 1.813805 0.000000 6.900981 7.213383 8.278084 4.921541 8.218622 8.263831 4.703668 2.635256 10.008101 9.575914 9.299531 8.401747 9.744210 7.932822 7.034900 8.449147 9.356719 6.055161 4.005926 2.191067 7.788715 9.129202 1.098071 3.460211 2.172849 3.917123 3.439307 10.111610 11.056947 9.706473 10.302440 8.272946 10.580340 7.089942 9.934026 4.436569 2.263044 7.412045 7.699677 8.874157 9.065483 8.934854 10.181420 0.000000 6.343297 5.557297 5.215012 2.253364 6.411277 7.167633 4.223915 2.765880 7.697148 7.332322 6.709117 6.238360 6.584746 5.590728 5.036515 5.428861 5.977722 4.971281 2.771798 2.182907 6.277894 5.622636 3.453307 1.091088 3.932698 2.182445 3.450838 8.232301 8.532293 7.051642 8.289451 6.682305 7.247400 4.430535 6.240308 4.907930 3.765895 6.552591 5.844221 7.255287 5.742380 5.080148 6.665902 4.362585 0.000000 9.207443 8.675375 9.129723 6.457338 10.269750 10.499908 6.903345 4.594291 11.891219 11.524793 10.993711 10.117462 11.194763 9.393443 8.981441 9.625201 10.557153 8.207058 5.889350 3.437306 8.957515 9.690209 2.168961 3.936061 1.094452 3.438992 2.181859 12.111583 12.885975 11.509656 12.343689 10.159422 12.010053 8.806604 10.936005 6.810632 4.591599 8.611367 8.595283 10.059836 9.382311 9.459223 10.790907 2.493149 5.027138 0.000000 8.802703 7.366533 6.497727 4.756214 8.899696 9.668840 6.588833 4.667885 10.037723 9.753209 8.924522 8.420495 8.602908 7.533875 7.528989 7.137817 7.739469 7.449512 5.133170 3.425037 7.690277 6.511105 3.913948 2.165843 3.436639 1.094892 2.176383 10.605678 10.812392 9.393065 10.732820 8.923080 9.226759 6.861003 7.754524 7.127266 5.485736 7.891410 6.992780 8.676649 6.246607 5.972291 7.581848 5.012013 2.502857 4.345181 0.000000 9.998942 8.749829 8.385411 6.405683 10.562379 11.096984 7.648221 5.352805 11.915677 11.611086 10.848316 10.136605 10.726754 9.237980 9.191717 9.087460 9.889285 8.774761 6.323245 3.918626 8.923823 8.573781 3.437775 3.449526 2.180291 2.180783 1.094348 12.333638 12.793460 11.390317 12.538307 10.443049 11.447907 8.726654 10.023253 7.883435 5.805779 8.830934 8.295218 9.982218 8.154812 8.213990 9.667005 4.342209 4.353168 2.515893 2.510090 0.000000 C19H21N4O4(1+) 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 0 0 0 348.22769999999974 AuxInfo=1/0/N:22,21,27,25,26,23,24,13,17,9,10,12,15,11,20,16,14,18,19,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1/rA:48OOOO1NN2NNCCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;;s5s9;s9;s11;s11;s2s12;s5;s3s14;s13s16;s1s7s15;s4s7s8;s8;s2;s3;s20;s20;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s15;s17;s7;s8;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2251769 0.1213351 0.0905652 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= 20910 NPrTT= 107583 LenC2= 17209 LenP2D= 51989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1254.14393354826 -1246.91084566473 7.233087883535 -1254.03491479952 -7.124069134789 -1253.29290497366 0.742009825856 -1254.58016064638 -1.287255672715 -1254.58289296844 -0.002732322066 -1254.61798206083 -0.035089092387 -1254.62034593373 -0.002363872897 -1254.62183490301 -0.001488969282 -1254.62221399952 -0.000379096506 -1254.62225464772 -0.000040648201 -1254.62211039146 0.000144256255 -1254.62211283445 -0.000002442989 -1254.62210758975 0.000005244697 -1254.62211476798 -0.000007178225 -1254.62211669983 -0.000001931848 -1254.62211676208 -0.000000062250 -1254.62211676576 -0.000000003680 -1254.62211676600 -0.000000000244 -1254.62211676615 -0.000000000144 -1254.62211676617 -0.000000000026 -1254.62211677 21 1.248794657692e+03 -7.715501656872e+03 2.806336576305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.07D+03 4.94D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 7.40D+02 4.61D+00. 144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 3.67D+00 1.38D-01. 144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.25D-03 2.66D-03. 108 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.70D-07 4.03D-05. 11 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.11D-11 4.65D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.25D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 698 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.575 60.311 302.783 30.534 -36.006 193.555 829.706 231.960 705.098 83.988 -142.983 403.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8103.600S 2017-11-22T00:49:39.000+01:00 -19.03039 -18.89060 -18.88142 -18.87226 -14.28181 -14.26433 -14.21640 -14.18148 -10.19249 -10.18200 -10.11872 -10.09817 -10.06623 -10.06261 -10.06037 -10.03835 -10.03621 -10.02014 -10.01785 -10.01096 -10.00801 -10.00749 -10.00580 -10.00250 -10.00192 -10.00004 -9.99724 -1.25198 -1.11947 -1.09978 -1.06932 -1.04192 -1.03194 -1.00281 -0.92687 -0.89148 -0.87392 -0.86895 -0.80665 -0.80284 -0.78263 -0.77611 -0.76403 -0.76169 -0.73821 -0.71491 -0.71314 -0.70251 -0.67864 -0.66641 -0.65116 -0.64800 -0.62771 -0.62391 -0.62026 -0.61034 -0.58412 -0.57896 -0.57536 -0.55665 -0.55045 -0.54037 -0.53580 -0.53176 -0.52459 -0.51589 -0.50640 -0.50563 -0.49577 -0.49385 -0.49157 -0.48398 -0.48331 -0.47707 -0.47216 -0.47089 -0.46908 -0.46611 -0.45712 -0.44768 -0.43750 -0.43203 -0.42915 -0.41761 -0.41491 -0.40236 -0.38760 -0.38531 -0.38015 -0.37298 -0.36950 -0.36236 -0.33870 -0.32327 -0.30912 -0.30590 -0.27966 -0.26129 -0.18273 -0.16944 -0.14244 -0.13603 -0.13385 -0.13149 -0.11705 -0.10487 -0.07358 -0.06190 -0.05809 -0.05203 -0.03235 -0.02618 -0.02478 -0.01717 -0.01152 -0.00488 -0.00100 0.00281 0.00768 0.00990 0.01316 0.02629 0.03587 0.04017 0.04338 0.04969 0.05193 0.05655 0.06082 0.06303 0.06487 0.07462 0.07786 0.08292 0.08416 0.08606 0.09163 0.09668 0.09980 0.10723 0.11257 0.11874 0.12603 0.12707 0.12962 0.13821 0.13931 0.14849 0.15470 0.15778 0.15964 0.16704 0.17401 0.17886 0.18078 0.18810 0.18985 0.19487 0.19602 0.19956 0.20127 0.20733 0.21242 0.21943 0.22263 0.22409 0.23005 0.23321 0.23905 0.24107 0.25098 0.25191 0.25567 0.26085 0.26911 0.27359 0.28558 0.28595 0.28785 0.29391 0.29928 0.30155 0.30633 0.31072 0.31276 0.31433 0.31814 0.32328 0.33237 0.34018 0.34186 0.34788 0.35858 0.36716 0.37437 0.37881 0.38055 0.38651 0.39569 0.40199 0.41103 0.42420 0.43028 0.43941 0.44738 0.46681 0.47225 0.47930 0.49800 0.50058 0.50539 0.52283 0.52874 0.53754 0.53831 0.54692 0.55562 0.56282 0.57278 0.60100 0.60531 0.61169 0.63173 0.64497 0.64966 0.65847 0.67034 0.67704 0.68239 0.69110 0.70769 0.71834 0.73016 0.73477 0.75922 0.76554 0.76826 0.79371 0.80234 0.81298 0.82360 0.82469 0.83493 0.84811 0.85587 0.86146 0.86787 0.88698 0.91243 0.91794 0.92429 0.92725 0.95519 0.96591 0.96843 0.97581 0.97906 0.98659 0.99249 1.00937 1.01564 1.03324 1.03952 1.05493 1.06417 1.06883 1.09094 1.10338 1.10629 1.13973 1.15431 1.19134 1.19651 1.22392 1.22701 1.26129 1.28103 1.32261 1.33747 1.37617 1.39216 1.55416 1.58534 1.68014 1.70695 22.14955 22.20032 22.22467 22.26731 22.38253 22.42760 22.43697 22.44063 22.44858 22.45354 22.46096 22.49307 22.53026 22.53315 22.55655 22.57632 22.61353 22.67323 22.68612 31.17466 31.27147 31.30923 31.37087 41.30660 41.40935 41.46674 41.47503 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 46 47 48 O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.179882 -0.295713 -0.275272 -0.254712 -0.063699 0.082974 -0.437777 -0.463079 -0.566053 -0.390005 0.505727 -0.515270 -0.434578 0.221019 -0.143911 0.221388 -0.327946 0.331175 0.322182 0.490479 -0.511094 -0.534102 -0.431203 -0.316727 -0.188344 -0.207414 -0.235234 0.254710 0.262872 0.268421 0.278919 0.265493 0.244560 0.385664 0.255224 0.355317 0.315783 0.236861 0.263511 0.225067 0.257755 0.230632 0.235507 0.226696 0.295137 0.247579 0.241574 0.249791 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.179882 -0.295713 -0.275272 -0.254712 -0.063699 0.082974 -0.082460 -0.147296 -0.048471 0.157336 0.505727 -0.249776 -0.190018 0.221019 0.241753 0.221388 -0.072722 0.331175 0.322182 0.490479 0.214345 0.189792 -0.204508 -0.021590 0.059235 0.034160 0.014556 1.00000 -5.18868772e-01 -1.35436667e+00 -3.70153701e-01 4.21574987e+02 6.03114121e+01 3.02782976e+02 3.05340728e+01 -3.60061231e+01 1.93554936e+02 -14.3345 -4.8453 -0.0004 -0.0002 0.0003 4.2797 6.4600 12.2785 14.6706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.3321 8.7925 14.6137 28.4995 40.8717 50.5834 54.9594 74.0624 81.0652 102.1224 109.9072 119.2369 129.8128 156.6369 185.0676 198.7643 211.7436 228.7101 236.7892 249.4255 264.9659 276.8018 308.7628 322.9391 341.8130 347.9374 361.8245 402.4559 404.0114 430.7298 453.1815 475.7421 477.3610 490.5263 540.4178 541.7917 589.0968 595.3133 612.0766 623.6335 636.1501 637.8708 672.1559 689.4375 692.2535 696.5927 713.1301 731.4239 731.8201 751.5361 772.7737 784.9970 808.2451 836.2736 838.7087 850.9435 856.9825 879.0308 914.7586 924.0364 930.9731 936.7554 941.4237 966.9882 973.2871 980.6516 986.8493 991.3971 1005.4282 1008.0183 1018.3542 1028.1512 1080.2996 1095.7812 1109.9413 1110.4187 1115.4824 1130.3444 1143.9449 1148.6732 1154.1915 1177.4413 1181.0326 1191.0956 1195.7484 1207.7409 1216.7491 1245.6760 1256.1998 1273.1950 1288.7615 1328.1136 1339.2720 1348.6573 1381.5106 1387.0233 1393.5235 1405.1568 1434.0962 1435.6474 1443.3786 1457.2109 1461.6044 1467.2299 1467.9102 1469.5518 1470.5323 1474.9632 1484.8830 1498.7338 1525.1217 1570.5589 1606.6081 1607.4629 1608.2919 1632.5215 1689.0611 2975.1692 2994.4598 3007.0922 3048.2485 3070.9837 3071.4716 3106.9696 3114.5365 3122.9363 3128.7335 3136.5644 3139.5527 3143.0302 3147.8725 3159.8202 3168.5263 3177.9877 3200.4439 3292.6135 3504.3482 3517.9096 5.3923 5.4039 4.5269 4.5085 5.8747 3.1211 2.8068 4.6032 4.9750 5.0804 4.4375 2.3367 4.1960 2.4513 3.5628 3.4500 3.2015 3.4795 1.5131 3.2186 3.6379 4.0027 3.8404 3.7065 3.7110 7.0411 5.3658 3.6996 2.8605 3.9287 4.5147 3.9444 1.9369 3.9657 1.8783 6.4987 7.2588 4.9373 6.4635 5.2033 3.9941 1.2844 4.6463 5.0583 2.0774 3.7616 4.9403 6.4183 3.7557 7.5300 1.6591 1.3409 1.4145 6.9730 1.2658 4.5735 4.9748 1.7112 2.1187 1.4058 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