Gaussian 09 GINC-KIMIK2020 CBGUSER 000189187 EM64L-G09RevD.01 24-Oct-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 365.15346099999977 0 1 AuxInfo=1/0/N:26,25,24,15,17,22,19,13,14,23,16,20,21,18,12,10,9,11,8,7,5,6,4,2,3,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1,22.1,26.4/rA:44P4OOOOO1O1NN2N2NN2CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;s3;s2s13;s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s10s12;s7s11;s23;s24;s25;s13;s14;s15;s15;s16;s17;s17;s19;s5;s22;s11;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13942.inp" -scrdir="/scratch/" chk=000189187.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 000189187 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 31 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 4 5 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 20 22 23 24 24 24 25 25 25 26 26 26 3 4 5 6 14 16 13 17 35 23 16 18 19 19 20 18 22 21 23 37 21 22 14 15 27 17 28 16 29 30 31 32 33 20 34 21 36 24 25 38 39 26 40 41 42 43 44 1.6666 1.6507 1.6585 1.4561 1.444 1.4648 1.4399 1.4509 0.988 1.2005 1.4734 1.4038 1.4371 1.3351 1.4076 1.3705 1.3595 1.399 1.4456 1.0314 1.3652 1.3747 1.5546 1.5261 1.1188 1.5257 1.1199 1.549 1.1054 1.1089 1.1181 1.1053 1.1095 1.439 1.0817 1.4307 1.1051 1.5153 1.5364 1.1103 1.11 1.5239 1.11 1.1101 1.0961 1.0976 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 3 3 3 4 4 5 14 1 1 1 16 16 18 19 18 21 21 23 21 3 3 3 14 14 15 2 2 2 13 13 17 13 13 13 16 16 29 2 2 2 8 8 15 4 4 4 14 14 32 8 8 10 8 8 9 9 9 18 11 11 12 10 10 12 7 7 11 23 23 23 25 25 38 24 24 24 26 26 40 25 25 25 42 42 43 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 11 11 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 5 6 5 6 6 16 13 17 35 18 19 19 20 22 23 37 37 22 14 15 27 15 27 27 13 17 28 17 28 28 16 29 30 29 30 30 8 15 31 15 31 31 14 32 33 32 33 33 10 20 20 9 34 34 18 21 21 12 20 20 12 36 36 11 24 24 25 38 39 38 39 39 26 40 41 40 41 41 42 43 44 43 44 44 107.1126 98.9992 115.6574 99.7569 115.0945 117.9072 107.582 110.022 118.9002 118.0393 125.4622 128.4304 106.0296 106.0252 113.2733 127.0338 114.3007 118.6648 119.3603 107.2272 114.0212 109.1097 101.6426 114.2296 110.531 104.1737 114.8009 106.1784 109.5823 111.8223 110.1651 102.4368 113.2109 111.5838 112.9917 111.8133 105.0371 104.6154 107.853 106.6306 112.6939 109.7447 114.6114 105.8423 110.1209 102.7168 114.7848 113.3168 109.2913 129.6632 105.7438 124.5847 112.1931 121.1449 126.6539 109.9979 133.0783 116.9236 122.1058 119.2679 118.6257 127.2309 117.2394 115.5297 122.596 126.2287 111.1746 110.4662 110.447 110.5894 109.6673 109.6671 105.9028 111.5269 109.6288 109.614 110.3323 110.3247 105.2233 111.9697 110.8357 111.982 107.1121 107.5534 107.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 4 5 6 3 5 6 3 4 6 16 16 16 14 14 14 1 1 1 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 19 19 22 22 18 18 23 23 37 37 21 21 37 37 22 22 21 21 3 3 3 15 15 15 27 27 27 3 3 3 14 14 14 27 27 27 2 2 2 13 13 13 28 28 28 13 13 13 29 29 29 30 30 30 8 8 10 10 9 9 18 18 7 7 7 11 11 11 23 23 23 38 38 38 39 39 39 24 24 24 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 3 3 4 4 4 5 5 5 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 21 21 23 23 23 23 21 21 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 13 13 17 17 17 35 35 35 13 17 28 8 15 31 14 15 27 14 32 33 2 15 31 2 15 31 10 20 10 20 9 34 9 34 8 34 18 21 8 20 12 36 12 20 12 20 7 24 7 24 11 20 10 36 2 17 28 2 17 28 2 17 28 16 29 30 16 29 30 16 29 30 4 32 33 4 32 33 4 32 33 2 8 31 2 8 31 2 8 31 9 21 9 21 11 12 11 12 25 38 39 25 38 39 26 40 41 26 40 41 26 40 41 42 43 44 42 43 44 42 43 44 46.2011 -56.9951 176.0072 -41.7914 60.8595 -171.916 -127.4178 123.3424 -1.9706 30.8128 150.6479 -87.3826 -129.1138 -8.9238 114.6381 -63.5474 -175.2328 60.6579 51.2474 -73.3669 170.314 -134.4451 108.653 -20.3756 41.8909 -75.011 155.9604 -3.014 178.0139 179.9717 0.9995 -177.8486 1.1856 -0.953 178.0812 0.461 -178.5086 0.201 -179.971 -179.2591 -0.4607 0.2686 -179.7252 -2.5629 177.7255 177.7531 -1.9585 -2.6507 177.6403 177.021 -2.6879 -179.9381 -0.2247 0.0676 -179.9385 -160.7071 75.9919 -46.4591 -40.7708 -164.0718 73.4772 78.268 -45.033 -167.4839 148.956 -89.0532 29.1906 33.9393 155.93 -85.8261 -87.702 34.2887 152.5325 177.7582 -60.5808 65.9512 -65.4545 56.2065 -177.2615 57.9779 179.6389 -53.8291 -16.8609 98.1021 -135.433 -139.0009 -24.0379 102.427 102.7444 -142.2926 -15.8277 -0.7773 179.3637 -179.8163 0.3247 -0.0527 -179.7745 179.7659 0.0442 0.1582 121.6606 -121.4389 179.8542 -58.6434 58.2571 179.9321 -57.5716 57.4558 57.9694 -179.5343 -64.507 -57.9271 64.5692 179.5966 -60.4403 -179.9791 60.4602 177.4681 57.9293 -61.6314 61.6271 -57.9117 -177.4724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 14215 LenP2D= 43648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.47D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00183 0.00217 0.00270 0.00446 0.00782 0.00921 0.01078 0.01103 0.01253 0.01414 0.01628 0.01684 0.01711 0.01799 0.01955 0.02088 0.02193 0.02783 0.03069 0.03291 0.03547 0.03706 0.04113 0.04303 0.04370 0.04498 0.04659 0.04834 0.04883 0.05107 0.05271 0.05337 0.05412 0.05501 0.05519 0.05590 0.05934 0.06094 0.06501 0.06744 0.07272 0.08302 0.08396 0.08931 0.09429 0.09719 0.11309 0.11915 0.12180 0.12774 0.12900 0.13013 0.13553 0.15184 0.15932 0.15979 0.16009 0.16018 0.16036 0.16077 0.16289 0.16768 0.18348 0.19491 0.19795 0.20794 0.21508 0.22188 0.22600 0.22764 0.23079 0.23523 0.24640 0.24701 0.24999 0.25127 0.25419 0.25524 0.26699 0.27666 0.28320 0.29060 0.29323 0.30051 0.31187 0.31555 0.31720 0.32156 0.32451 0.32574 0.32611 0.32629 0.32725 0.32743 0.32885 0.33121 0.33170 0.33198 0.33980 0.34117 0.34126 0.34749 0.35065 0.35529 0.35582 0.35924 0.37372 0.38345 0.38985 0.39826 0.39993 0.40567 0.41682 0.42285 0.43228 0.45436 0.46357 0.48217 0.49532 0.49885 0.51704 0.52367 0.55963 0.71546 1.03569 RFO step: Lambda=-8.34983460D-08. 1 2 3 0.00143951 0.00000259 0.00000000 0.00000193 0.00000083 0.00000083 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 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 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.30642 3.28814 3.27607 2.97302 2.77602 2.84196 2.80018 2.83582 1.87189 2.36772 2.75186 2.65407 2.65835 2.54005 2.66339 2.56767 2.58779 2.63940 2.68575 1.93935 2.57903 2.59044 2.91853 2.89647 2.09440 2.89058 2.09933 2.96237 2.07824 2.08506 2.08649 2.08906 2.07810 2.68249 2.05421 2.69268 2.06637 2.90454 2.91940 2.09829 2.09478 2.91457 2.09220 2.08771 2.09118 2.08798 2.09127 1.81624 1.74558 2.02528 1.79424 1.99966 2.04628 1.84626 1.94739 2.08909 2.00177 2.17749 2.24957 1.85550 1.81777 1.94810 2.27551 1.97576 2.03191 2.06413 1.93678 1.97573 1.90014 1.78160 1.91512 1.95202 1.79504 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-0.00214 -0.00173 -0.00182 -0.00190 -0.00170 -0.00180 -0.00188 -0.00047 -0.00042 -0.00040 -0.00046 -0.00041 -0.00039 -0.00044 -0.00040 -0.00037 3.30619 3.28838 3.27600 2.97302 2.77608 2.84165 2.80033 2.83575 1.87188 2.36776 2.75194 2.65402 2.65836 2.54005 2.66336 2.56767 2.58779 2.63948 2.68559 1.93935 2.57899 2.59044 2.91851 2.89641 2.09437 2.89058 2.09931 2.96246 2.07824 2.08506 2.08650 2.08907 2.07811 2.68253 2.05420 2.69267 2.06637 2.90459 2.91938 2.09835 2.09475 2.91451 2.09225 2.08769 2.09117 2.08800 2.09127 1.81622 1.74509 2.02565 1.79470 1.99929 2.04632 1.84627 1.94727 2.08888 2.00186 2.17757 2.24948 1.85552 1.81779 1.94812 2.27557 1.97568 2.03193 2.06413 1.93666 1.97577 1.90013 1.78161 1.91520 1.95204 1.79500 1.97403 1.93805 1.94964 1.90098 1.90349 1.79598 1.98410 1.90724 1.95422 1.92435 1.89615 1.87726 1.86035 1.90330 2.01194 1.84815 1.95979 1.85935 1.91994 1.81621 1.95424 1.97981 1.92744 2.24294 1.83646 2.20372 1.97544 2.13343 2.17407 1.93951 2.30865 2.03503 2.14858 2.05684 2.07777 2.23758 2.02904 2.01656 2.16498 2.15115 1.96685 1.95939 1.87289 1.93987 1.90266 1.92690 1.85814 1.95952 1.90627 1.89045 1.92030 1.92945 1.85460 1.93910 1.93616 1.94733 1.87933 1.87997 1.87907 0.74364 -1.10733 2.95708 -0.72433 1.08922 -2.95415 -2.41669 1.99821 -0.21182 0.66984 2.77548 -1.36104 -2.46759 -0.30052 1.81894 -1.04476 -3.03585 1.06476 0.90970 -1.21190 3.00642 -2.08243 2.12863 -0.04928 1.01646 -1.05567 3.04961 -0.03695 3.11660 3.13927 0.00964 -3.11293 0.00602 -0.00788 3.11107 0.00240 -3.11594 0.00406 -3.13988 -3.13604 -0.00876 0.00676 -3.13545 -0.01910 3.12491 3.11767 -0.02150 -0.04440 3.07606 3.10214 -0.06058 3.13985 -0.00420 -0.00058 -3.14157 -2.89517 1.26572 -0.83796 -0.78516 -2.90746 1.27204 1.28742 -0.83488 -2.93856 2.66255 -1.50353 0.61779 0.57991 2.69701 -1.46485 -1.46636 0.65074 2.77207 -3.13190 -1.03226 1.16363 -1.11662 0.98302 -3.10427 0.98559 3.08524 -1.00206 -0.18966 1.89184 -2.27277 -2.32698 -0.24548 1.87309 1.84293 -2.35876 -0.24019 -0.00875 3.13478 -3.13874 0.00480 0.00243 -3.13684 3.14158 0.00230 -0.55445 1.53572 -2.72238 2.60808 -1.58494 0.44015 3.00645 -1.14182 0.87100 0.93371 3.06863 -1.20174 -1.10163 1.03329 3.04611 -1.05778 3.13549 1.04043 3.09846 1.00855 -1.08652 1.05540 -1.03452 -3.12958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.006168 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.122818e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 4 5 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 20 22 23 24 24 24 25 25 25 26 26 26 3 4 5 6 14 16 13 17 35 23 16 18 19 19 20 18 22 21 23 37 21 22 14 15 27 17 28 16 29 30 31 32 33 20 34 21 36 24 25 38 39 26 40 41 42 43 44 1.7497 1.74 1.7336 1.5733 1.469 1.5039 1.4818 1.5006 0.9906 1.2529 1.4562 1.4045 1.4067 1.3441 1.4094 1.3588 1.3694 1.3967 1.4212 1.0263 1.3648 1.3708 1.5444 1.5327 1.1083 1.5296 1.1109 1.5676 1.0998 1.1034 1.1041 1.1055 1.0997 1.4195 1.087 1.4249 1.0935 1.537 1.5449 1.1104 1.1085 1.5423 1.1071 1.1048 1.1066 1.1049 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 3 3 3 4 4 5 14 1 1 1 16 16 18 19 18 21 21 23 21 3 3 3 14 14 15 2 2 2 13 13 17 13 13 13 16 16 29 2 2 2 8 8 15 4 4 4 14 14 32 8 8 10 8 8 9 9 9 18 11 11 12 10 10 12 7 7 11 23 23 23 25 25 38 24 24 24 26 26 40 25 25 25 42 42 43 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 11 11 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 5 6 5 6 6 16 13 17 35 18 19 19 20 22 23 37 37 22 14 15 27 15 27 27 13 17 28 17 28 28 16 29 30 29 30 30 8 15 31 15 31 31 14 32 33 32 33 33 10 20 20 9 34 34 18 21 21 12 20 20 12 36 36 11 24 24 25 38 39 38 39 39 26 40 41 40 41 41 42 43 44 43 44 44 104.0632 100.0144 116.0402 102.8021 114.5719 117.243 105.7829 111.5771 119.6962 114.6928 124.7611 128.8909 106.312 104.1507 111.6179 130.3771 113.2027 116.4199 118.2662 110.9694 113.201 108.8702 102.0784 109.7285 111.8426 102.8482 113.1054 111.0437 111.7044 108.9175 109.0592 102.9072 113.6807 109.271 111.9675 110.2553 108.644 107.5594 106.5861 109.0416 115.2811 105.8901 112.2954 106.5294 110.0017 104.0584 111.9745 113.4357 110.4363 128.5089 105.2219 126.2652 113.1861 122.2377 124.5628 111.126 132.2753 116.5986 123.0996 117.8543 119.0458 128.2042 116.2559 115.5399 124.0431 123.2564 112.6893 112.2668 107.3181 111.1371 109.0162 110.3975 106.4664 112.259 109.2229 108.3241 110.0349 110.5432 106.2597 111.0987 110.9374 111.5708 107.6796 107.7144 107.6631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4 5 6 3 5 6 3 4 6 16 16 16 14 14 14 1 1 1 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 20 20 19 19 22 22 18 18 23 23 37 37 21 21 37 37 22 22 21 21 3 3 3 15 15 15 27 27 27 3 3 3 14 14 14 27 27 27 2 2 2 13 13 13 28 28 28 13 13 13 29 29 29 30 30 30 8 8 10 10 9 9 18 18 7 7 7 11 11 11 23 23 23 38 38 38 39 39 39 24 24 24 40 40 40 41 41 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 3 3 4 4 4 5 5 5 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 21 21 23 23 23 23 21 21 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 13 13 17 17 17 35 35 35 13 17 28 8 15 31 14 15 27 14 32 33 2 15 31 2 15 31 10 20 10 20 9 34 9 34 8 34 18 21 8 20 12 36 12 20 12 20 7 24 7 24 11 20 10 36 2 17 28 2 17 28 2 17 28 16 29 30 16 29 30 16 29 30 4 32 33 4 32 33 4 32 33 2 8 31 2 8 31 2 8 31 9 21 9 21 11 12 11 12 25 38 39 25 38 39 26 40 41 26 40 41 26 40 41 42 43 44 42 43 44 42 43 42.5783 -63.4552 169.4131 -41.4793 62.4521 -169.2258 -138.1006 114.8517 -11.7777 38.3784 159.0227 -77.9839 -141.388 -17.2195 104.2178 -59.8415 -173.9257 61.0246 52.1164 -69.4446 172.248 -119.2028 122.0745 -2.7234 58.31 -60.4127 174.7894 -2.1461 178.5487 179.8708 0.5656 -178.3336 0.3913 -0.4625 178.2624 0.1405 -178.5498 0.2387 -179.8984 -179.6843 -0.5158 0.3976 -179.6339 -1.2729 178.903 178.5252 -1.299 -2.5564 176.262 177.6508 -3.5307 179.9131 -0.2648 -0.025 -179.9937 -165.8786 72.5205 -48.0067 -44.9839 -166.5849 72.888 73.7633 -47.8376 -168.3647 152.5568 -86.14 35.4029 33.2233 154.5266 -83.9306 -84.0142 37.2891 158.832 -179.4474 -59.1496 66.6736 -63.9778 56.32 -177.8569 56.4664 176.7643 -57.4126 -10.864 108.3982 -130.2081 -133.3264 -14.0642 107.3295 105.5899 -135.1479 -13.7542 -0.514 179.5994 -179.8397 0.2738 0.1275 -179.704 179.9844 0.1529 -31.636 88.1316 -155.8359 149.5347 -90.6977 25.3349 172.3697 -65.3032 50.0275 53.5963 175.9234 -68.7459 -63.0208 59.3062 174.6369 -60.5797 179.6743 59.6347 177.555 57.809 -62.2306 60.4951 -59.2509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.15346099999977 AuxInfo=1/0/N:26,25,24,15,17,22,19,13,14,23,16,20,21,18,12,10,9,11,8,7,5,6,4,2,3,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1,22.1,26.4/rA:44P4OOOOO1O1NN2N2NN2CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;s3;s2s13;s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s10s12;s7s11;s23;s24;s25;s13;s14;s15;s15;s16;s17;s17;s19;s5;s22;s11;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329362 0.000000 1.666637 3.596763 0.000000 1.650734 3.702934 2.668645 0.000000 1.658492 4.615447 2.528439 2.530501 0.000000 1.456084 5.663725 2.645634 2.623719 2.670454 0.000000 12.034294 8.690361 10.937538 11.965674 11.422376 13.402969 0.000000 5.719918 2.324974 4.650941 5.564627 5.527200 7.097109 6.529248 0.000000 7.008590 4.128015 6.244401 6.841434 6.292285 8.435733 5.310241 2.301548 0.000000 7.881636 4.292900 6.552554 7.793953 7.871746 9.149477 5.255747 2.510911 3.645347 0.000000 10.000000 6.821751 9.060133 9.883148 9.286475 11.401053 2.323970 4.706007 3.082059 4.267573 0.000000 9.766604 6.228673 8.548566 9.679431 9.428634 11.104591 2.814205 4.117690 3.773068 2.449354 2.418974 0.000000 2.548353 2.366732 1.439857 2.891812 2.819752 3.857464 9.627238 3.259291 4.862465 5.341176 7.708271 7.256879 0.000000 2.948001 1.444031 2.411610 2.375223 3.518995 4.239647 9.911300 3.401347 5.108510 5.465431 7.978849 7.466662 1.554610 0.000000 3.958719 2.436402 2.488199 4.302857 4.247503 5.121830 8.669584 2.516182 4.495113 4.081892 6.976264 6.151146 1.526095 2.388168 0.000000 4.847290 1.464767 3.661769 4.676118 5.065342 6.136186 7.841007 1.473374 3.724961 3.137223 6.140465 5.249881 2.397184 2.347047 1.548980 0.000000 2.673053 2.502267 3.035235 1.450944 3.032467 3.935350 10.741103 4.429659 5.641837 6.705540 8.653907 8.490325 2.516850 1.525712 3.750761 3.690853 0.000000 7.078023 3.556323 5.905616 6.956048 6.864346 8.427903 5.286026 1.403755 2.331855 1.370499 3.730929 2.737660 4.570911 4.735795 3.566530 2.557582 5.804279 0.000000 5.738648 2.896133 4.982719 5.546348 5.160910 7.173920 6.473516 1.437093 1.335080 3.618384 4.339350 4.534126 3.576347 3.781960 3.356192 2.620732 4.364803 2.269332 0.000000 7.745974 4.443564 6.739766 7.613918 7.239090 9.144906 4.352621 2.266626 1.407582 2.487576 2.441589 2.404624 5.364046 5.592810 4.602383 3.701098 6.407463 1.439038 2.191185 0.000000 9.149384 5.778440 8.083821 9.039049 8.626325 10.533781 2.937286 3.604053 2.603657 2.868578 1.399047 1.365220 6.736023 6.976641 5.850508 4.961422 7.822840 2.445851 3.605722 1.430692 0.000000 9.169117 5.568716 7.844480 9.092612 9.052014 10.449708 4.127669 3.645089 4.108098 1.359488 3.663810 1.374670 6.623252 6.782983 5.371329 4.469350 7.964579 2.280092 4.477748 2.725260 2.365133 0.000000 11.423428 8.212731 10.445852 11.326568 10.696164 12.814366 1.200467 6.080486 4.524548 5.272851 1.445648 2.995780 9.111041 9.395661 8.307896 7.483208 10.093762 4.991083 5.783123 3.818885 2.546275 4.369189 0.000000 12.143431 9.142121 11.310756 12.026025 11.252290 13.541431 2.426437 7.095943 5.205142 6.639986 2.443096 4.471306 9.978263 10.270649 9.341115 8.550136 10.795805 6.173717 6.534147 4.852960 3.799779 5.835565 1.515338 0.000000 13.639479 10.580626 12.758482 13.540539 12.757903 15.029666 2.801917 8.500239 6.706038 7.769394 3.794629 5.425091 11.435825 11.738527 10.723103 9.932731 12.305773 7.478288 8.026586 6.236078 5.041407 6.793787 2.506969 1.536404 0.000000 14.492313 11.614438 13.731168 14.377143 13.489066 15.879326 4.314641 9.608891 7.630263 9.123119 4.972378 6.848699 12.418180 12.723782 11.833354 11.069239 13.154624 8.703162 8.965284 7.377695 6.313543 8.223194 3.865609 2.530015 1.523882 0.000000 2.756117 2.832753 2.092751 3.173871 2.324473 4.130442 9.312935 3.254076 4.339143 5.550754 7.274793 7.165080 1.118784 2.257446 2.185919 2.886254 2.722232 4.569390 3.124089 5.074695 6.462418 6.732706 8.688098 9.423136 10.906230 11.794991 0.000000 3.201086 2.059278 2.597998 2.612204 4.200620 4.226589 10.580819 4.103371 6.034548 5.815358 8.771861 8.004413 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8.348875 3.929078 2.563304 1.542325 0.000000 2.874493 2.710175 2.118104 3.212468 2.597608 4.380444 9.788796 3.442864 4.638955 5.779520 7.609570 7.510181 1.108307 2.183849 2.200391 2.886780 2.699841 4.838881 3.338464 5.387026 6.805455 7.019498 9.027103 9.715648 11.057068 11.979366 0.000000 3.298656 2.136378 2.646098 2.623465 4.394429 4.384818 10.598838 4.149678 6.205111 5.561542 8.758442 7.849600 2.175286 1.110915 2.715871 2.780147 2.164185 5.248196 4.929835 6.356648 7.619055 6.917818 10.119861 11.115910 12.488567 13.597004 3.087554 0.000000 4.628498 3.306800 3.037936 5.163928 4.750716 5.834042 8.531474 2.633125 4.146933 4.342636 6.625479 6.121827 2.216486 3.364603 1.099756 2.226368 4.626819 3.658536 3.078564 4.408345 5.655720 5.520659 7.963845 8.875247 10.045134 11.165023 2.474042 3.794603 0.000000 4.268829 3.100005 2.604018 4.622143 5.029862 5.262577 9.477881 3.369051 5.429227 4.536643 7.755434 6.763323 2.164029 2.821643 1.103366 2.207366 4.272138 4.289528 4.285736 5.415512 6.591860 5.842217 9.068353 10.137199 11.327868 12.534522 3.078005 2.697175 1.789614 0.000000 5.720168 2.136423 4.389654 5.386124 6.294024 6.960353 7.827984 2.054292 4.323252 2.579670 6.252290 4.964209 3.266492 2.989432 2.233790 1.104125 4.415201 2.561483 3.408984 3.915355 4.961329 3.944027 7.519052 8.706027 9.970944 11.228403 3.907827 3.024535 2.907657 2.381298 0.000000 3.126178 2.793787 3.523187 2.146838 2.972641 4.576475 10.753130 4.606197 5.689084 6.786237 8.577830 8.501238 2.793012 2.197128 4.067852 3.996654 1.105482 5.912262 4.490686 6.440095 7.813117 8.003887 9.972497 10.592183 12.065065 12.887325 2.486931 3.101754 4.716422 4.774537 4.841945 0.000000 3.678796 2.869370 4.086909 2.064697 4.254763 4.837390 11.320887 5.189918 6.674180 6.906022 9.331449 8.850620 3.523184 2.210677 4.592183 4.277960 1.099684 6.335390 5.489005 7.120002 8.402747 8.149896 10.689405 11.467158 12.955855 13.873590 3.750076 2.531235 5.511626 4.992235 4.771685 1.811172 0.000000 5.446719 3.056607 4.630063 5.398008 4.830408 6.981790 7.476851 2.189063 2.155502 4.579767 5.187129 5.596106 3.291838 3.750878 3.254542 2.908765 4.312712 3.287779 1.087040 3.229529 4.614385 5.510295 6.594825 7.166250 8.550464 9.422556 2.617575 4.743624 3.077718 4.349484 3.921036 3.765813 5.039202 0.000000 2.328398 5.817909 3.478217 3.374693 0.990560 2.919754 13.101262 6.972377 7.798692 9.324448 10.820852 11.007347 4.043181 4.724956 5.436218 6.351252 4.116717 8.369891 6.627069 8.777889 10.193927 10.567626 12.218216 12.674568 13.999532 14.714429 3.549592 5.305362 5.621238 5.928356 7.278909 3.771403 5.013023 5.658306 0.000000 10.129439 6.120725 8.707191 9.778733 10.448287 11.398419 4.657511 4.550257 5.186434 2.096613 4.513959 2.089803 7.525333 7.354142 6.246521 5.146051 8.615924 3.251881 5.480807 3.799049 3.314069 1.093474 5.060229 6.584306 7.451766 8.931290 7.871409 7.448104 6.275555 6.372508 4.479763 8.816391 8.796315 6.536817 11.416498 0.000000 10.062817 6.650270 9.002797 9.901010 9.469286 11.576094 3.237602 4.584906 2.578497 4.738331 1.026258 3.291922 7.635663 7.884647 6.898958 6.039673 8.624751 3.896509 3.918492 2.487144 2.033093 4.380661 2.090711 2.521611 3.932157 4.940972 7.202377 8.656255 6.456413 7.735137 6.394917 8.145740 9.060702 4.669531 10.243389 5.332013 0.000000 12.848622 9.237119 11.879310 12.532324 12.191373 14.390326 2.945373 7.351786 5.419640 7.042987 2.951746 4.957911 10.475308 10.559457 9.779146 8.778131 11.170879 6.500189 6.738201 5.194473 4.249924 6.278983 2.147416 1.110365 2.176563 2.750544 10.019390 11.320422 9.391897 10.591664 9.014560 10.642331 11.457016 7.429345 12.930323 6.945155 2.949695 0.000000 12.003794 8.795119 10.987610 11.910434 11.245084 13.507831 3.320858 6.741510 4.633032 6.774514 2.552008 4.906797 9.666083 9.994733 8.961466 8.197375 10.655223 6.043992 5.969037 4.649289 3.930441 6.186793 2.195452 1.108512 2.192985 2.845848 9.137799 10.803887 8.413353 9.802573 8.561426 10.081596 11.101971 6.578769 11.936763 6.988899 2.183826 1.777495 0.000000 13.814618 10.571808 12.601028 13.844833 13.172323 15.257660 3.130429 8.316655 6.506540 7.777130 3.904268 5.573733 11.350825 11.775944 10.404840 9.723259 12.633646 7.382299 7.800579 6.156326 5.094620 6.888327 2.842998 2.176858 1.107146 2.185075 10.949258 12.466209 9.761425 11.087430 9.904025 12.170308 13.112098 8.534269 13.883046 7.418645 4.091265 3.089108 2.516746 0.000000 14.485620 10.859614 13.304988 14.315106 13.935810 15.972281 2.584128 8.728870 7.024266 7.890475 4.091675 5.488972 11.968076 12.178085 11.023971 10.122791 13.004385 7.656861 8.334945 6.487746 5.240179 6.838804 2.707430 2.163408 1.104769 2.189780 11.628073 12.826258 10.526029 11.688383 10.191079 12.583001 13.346669 9.149074 14.698853 7.234726 4.492598 2.546416 3.088854 1.769527 0.000000 15.119204 11.720892 14.161033 14.900675 14.325430 16.646848 4.663552 9.774296 7.729437 9.464058 5.277455 7.248753 12.802811 12.998622 12.109772 11.220666 13.575822 8.942495 9.066884 7.606322 6.631453 8.612310 4.216347 2.835477 2.198206 1.106602 12.272275 13.793281 11.612235 12.929087 11.486251 12.976093 13.903490 9.672925 14.992815 9.185377 5.214713 2.566344 3.234019 3.110604 2.550553 0.000000 15.808131 12.563385 14.729787 15.755104 15.022259 17.289935 5.004297 10.437949 8.440637 10.013389 5.897388 7.739151 13.441714 13.795508 12.629099 11.880858 14.495462 9.560315 9.776657 8.252989 7.217884 9.100880 4.744094 3.524523 2.194890 1.104914 12.937915 14.557484 12.015038 13.386719 12.117604 13.927373 14.915122 10.410271 15.677427 9.609130 5.917416 3.775999 3.849321 2.523722 2.539369 1.785512 0.000000 14.451767 11.433746 13.477979 14.424345 13.555694 15.936683 4.989059 9.388495 7.239385 9.358353 5.120100 7.306426 12.204314 12.600245 11.528266 10.842308 13.196691 8.692864 8.555075 7.308443 6.504746 8.644302 4.298529 2.835273 2.204193 1.106650 11.605669 13.438275 10.902831 12.369407 11.215863 12.550244 13.654954 9.067873 14.164796 9.326869 4.853463 3.095585 2.670018 2.562306 3.117606 1.787312 1.785364 0.000000 0.5452539 0.0568348 0.0535765 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 14034 LenP2D= 43005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.47D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1608.28730566879 -1607.59995482995 0.687350838840 -1608.40547150939 -0.805516679436 -1608.77890160202 -0.373430092633 -1608.90042919083 -0.121527588805 -1608.93929365226 -0.038864461428 -1608.94310632502 -0.003812672760 -1608.94395882962 -0.000852504609 -1608.94406532832 -0.000106498692 -1608.94407746895 -0.000012140637 -1608.94426197416 -0.000184505203 -1608.94426417407 -0.000002199912 -1608.94426309024 0.000001083833 -1608.94426592302 -0.000002832786 -1608.94426605660 -0.000000133576 -1608.94426606221 -0.000000005611 -1608.94426606270 -0.000000000494 -1608.94426606271 -0.000000000011 -1608.94426606274 -0.000000000025 -1608.94426606 19 1.603447574425e+03 -8.724509683107e+03 3.036846395224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. 6.79478950e-03 1.78062072e+00 -1.79253934e-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 15 8 8 8 8 8 8 7 7 7 7 7 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 0.068578703 0.008256207 -0.020179047 0.003115521 0.008502775 -0.014296445 0.004163679 -0.023900761 0.022968083 -0.012992710 -0.002515747 -0.025412464 0.016334026 0.037678765 0.012117977 -0.130907273 -0.001994734 0.047281779 0.037232105 -0.062693705 0.015882716 0.012946366 0.001189158 -0.001081947 0.007432522 0.006703480 -0.000390053 -0.014332826 0.002725294 -0.001294226 -0.002191418 -0.002461994 -0.000072496 0.000584628 -0.003704664 0.000475734 0.015307994 -0.012843128 -0.005346010 0.003610599 0.000081057 -0.001947491 -0.000576130 -0.008266784 0.013759069 0.013669766 -0.004320027 -0.003071974 0.005978756 -0.005071329 -0.030646242 0.013530244 0.001509574 0.002399676 -0.002133604 -0.024182727 0.004638178 -0.011856989 -0.006404219 -0.000363147 -0.004810282 0.000777287 -0.000458566 0.006721380 0.004228874 -0.000440529 -0.049338384 0.058502343 -0.015712875 0.008750455 0.005744220 -0.000642464 0.001861984 -0.005375847 0.001232727 0.006583442 0.001703835 0.000310607 -0.003349005 -0.005613816 -0.008087586 -0.004953114 0.009734216 0.008371903 0.001567957 0.000996255 -0.005017625 -0.002227925 0.002833386 -0.005816859 0.005388090 0.008703181 0.008924499 0.003216938 -0.002221758 0.002469106 0.006420150 0.000174139 0.003806032 -0.000773655 0.003324715 -0.001462340 0.002355729 -0.000656862 -0.001285844 -0.003012539 0.006951881 -0.001116544 0.002837092 -0.004364402 0.000800969 -0.001099559 -0.001550003 0.000276967 -0.001162998 -0.001365198 0.000305681 -0.001463391 0.001137806 -0.002023041 -0.001873469 0.001791798 0.001201831 -0.001587901 0.002235970 -0.006357075 0.005196707 -0.000374633 0.000619946 -0.002741662 0.004396121 0.004679413 0.130907273 0.018435592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1608.98541317086 -1608.98549004090 -0.000076870035 -1608.98555528498 -0.000065244084 -1608.98555367100 0.000001613977 -1608.98555668254 -0.000003011535 -1608.98555872862 -0.000002046077 -1608.98555900578 -0.000000277163 -1608.98555901600 -0.000000010217 -1608.98555901689 -0.000000000889 -1608.98555901705 -0.000000000165 -1608.98555901710 -0.000000000048 -1608.98555902 11 1.602325293289e+03 -8.628304396434e+03 2.989448186957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.551368 -18.830555 -18.827789 -18.826925 -18.813497 -18.783367 -18.750009 -14.093720 -14.058730 -14.032559 -14.027216 -14.014544 -10.035036 -10.018916 -10.014101 -10.005711 -10.000275 -9.998688 -9.995326 -9.994976 -9.979450 -9.962124 -9.949706 -9.917216 -9.898763 -9.887951 -6.520194 -4.736528 -4.736310 -4.736242 -1.022122 -1.001152 -0.976910 -0.967517 -0.965290 -0.962582 -0.922384 -0.918845 -0.886534 -0.854903 -0.822492 -0.761985 -0.741114 -0.734123 -0.720118 -0.672374 -0.659560 -0.628003 -0.623031 -0.616810 -0.608357 -0.580671 -0.571854 -0.546211 -0.536660 -0.527396 -0.514736 -0.506072 -0.492136 -0.482054 -0.471044 -0.470235 -0.460525 -0.453804 -0.441726 -0.438924 -0.429423 -0.422983 -0.415028 -0.407838 -0.403303 -0.397648 -0.395763 -0.388843 -0.376728 -0.369735 -0.366303 -0.362140 -0.359505 -0.354020 -0.344447 -0.339184 -0.332199 -0.321305 -0.315174 -0.302450 -0.300967 -0.296513 -0.290719 -0.285200 -0.280704 -0.277548 -0.274625 -0.273255 -0.266433 -0.253640 -0.251651 -0.229119 -0.226798 -0.199765 -0.101109 -0.096212 -0.066156 -0.043866 -0.026075 -0.021392 -0.017017 0.009809 0.019374 0.036333 0.045998 0.052845 0.057649 0.060406 0.068624 0.080571 0.083524 0.084681 0.092826 0.100935 0.101949 0.107346 0.109112 0.113815 0.120456 0.123158 0.130289 0.137610 0.139529 0.149668 0.152568 0.157527 0.160845 0.173508 0.175928 0.178759 0.185796 0.188467 0.194747 0.197643 0.206233 0.208691 0.216417 0.220926 0.224475 0.232692 0.235857 0.238301 0.249407 0.250349 0.256853 0.265239 0.265985 0.273603 0.277099 0.281903 0.284549 0.289908 0.291522 0.294882 0.301111 0.307124 0.310108 0.314127 0.318427 0.322218 0.338288 0.347820 0.352730 0.356712 0.359987 0.362986 0.371884 0.379056 0.382014 0.387432 0.390700 0.392325 0.401944 0.410581 0.421772 0.426360 0.432283 0.437753 0.448589 0.450608 0.462439 0.481037 0.485395 0.493225 0.508691 0.519718 0.523330 0.524309 0.541065 0.552109 0.561135 0.568533 0.585796 0.594755 0.599393 0.605352 0.610144 0.624242 0.638731 0.643792 0.658724 0.671206 0.684749 0.694075 0.703230 0.712356 0.720487 0.742337 0.745644 0.750144 0.763673 0.783002 0.790555 0.805688 0.808751 0.818570 0.829374 0.835781 0.843609 0.854809 0.862740 0.870087 0.887582 0.893755 0.910200 0.917993 0.920520 0.933333 0.942574 0.956045 0.958061 0.976780 0.980683 1.002278 1.014849 1.038033 1.043727 1.053454 1.064700 1.067001 1.072453 1.096225 1.105050 1.105806 1.126646 1.136913 1.138629 1.175905 1.184685 1.189310 1.198590 1.221160 1.239206 1.259784 1.273014 1.322530 1.355016 1.390198 1.412806 1.421879 1.468779 1.474944 1.518215 1.553869 1.602212 1.682022 1.733575 1.775438 4.566687 4.590851 4.690791 6.156961 22.338410 22.410922 22.417444 22.441293 22.476366 22.498378 22.527745 22.543218 22.568724 22.577284 22.618881 22.623323 22.654714 22.703419 31.445203 31.461251 31.497286 31.531835 31.541535 41.372388 41.436126 41.458773 41.521714 41.530165 41.542742 166.505789 106.133477 29.116983 29.117592 29.117940 29.117020 29.118446 29.116751 22.043831 22.044113 22.047086 22.046086 22.045464 15.960330 15.958051 15.955820 15.957808 15.952404 15.955138 15.958368 15.956657 15.956236 15.950171 15.955176 15.956151 15.958802 15.957709 15.609906 14.675936 14.678843 14.674074 2.389132 2.155554 2.082227 2.616529 2.476435 2.690570 1.937663 2.844325 2.060571 2.091594 2.140883 1.833097 1.769436 1.654037 1.580357 1.757690 1.655734 1.599570 2.168607 1.731738 1.758766 1.567683 1.548413 1.649469 1.498787 1.501614 1.701539 1.628628 1.746019 1.710899 1.404197 1.652830 1.486826 1.430988 1.414449 1.278919 1.477432 1.282388 1.980694 1.721422 1.365308 1.602992 1.595425 1.424513 1.404806 1.775835 1.623447 1.615450 2.287144 1.810686 1.283032 2.041923 2.116821 1.492321 1.458039 1.749205 1.703253 2.261529 1.098433 1.999923 2.231703 2.198440 2.249935 2.135418 1.645482 2.069961 2.020800 2.052505 1.766257 2.311981 3.156291 1.975918 1.986778 1.944822 2.336218 2.638298 2.447260 2.523332 2.015263 1.823177 1.706801 1.389680 1.597143 1.728927 2.066598 1.978389 1.317494 1.896947 1.649820 2.045327 1.611294 1.544219 1.528138 1.517289 1.388688 1.843411 1.792214 1.282773 1.824257 1.763037 1.496743 1.562962 1.707358 1.037509 1.664320 1.535645 1.700103 1.693171 1.769344 1.343662 1.232369 1.696808 1.789231 1.833948 1.675375 1.814734 1.680144 1.469698 1.607525 1.762347 1.680678 1.551968 1.707258 1.485161 1.502232 1.349320 1.475980 1.903346 1.654798 1.487898 1.574079 1.882424 1.863493 2.040944 1.502509 2.176749 1.903484 1.775902 2.443829 1.593214 1.805307 1.815310 2.256152 2.093954 2.349134 2.015658 2.204156 2.234236 2.421886 2.312911 2.308245 2.207436 2.427875 2.371759 2.334250 2.097980 2.170518 2.023798 2.872301 2.405320 1.829114 2.482139 2.817657 2.613328 2.445359 2.505159 3.311784 2.522030 2.092527 2.372940 2.216633 2.397986 2.279275 2.321834 2.205046 2.173746 2.172634 2.379423 2.199104 2.199971 2.231078 2.228599 2.446096 2.699975 2.625688 2.700198 2.598438 2.817329 2.665045 2.809603 2.663574 2.755803 2.699051 2.666040 2.803840 2.783443 2.787069 2.765926 2.747290 2.656188 2.772452 2.764440 2.900980 2.995119 2.897443 2.914412 2.983796 2.766106 2.845199 2.932032 2.800461 2.916746 2.742768 2.926241 2.797368 2.759760 2.722258 2.764232 2.704591 2.679264 2.789401 2.867761 2.913529 2.822929 2.820114 2.881757 2.882310 2.743261 2.864653 3.267773 3.247887 3.799259 3.546686 2.794383 3.941778 4.087417 3.880011 4.055297 4.255914 4.944346 4.729206 5.126054 5.422992 5.259091 11.459993 11.439320 11.541151 25.399876 57.406214 57.413101 57.408397 57.401530 57.398117 57.407703 57.402977 57.408403 57.396056 57.394941 57.376325 57.394568 57.372751 57.396327 80.073510 80.072519 80.070075 80.069833 80.069284 105.855417 105.848266 105.848323 105.842289 105.841889 105.845704 431.388184 1.602325293289D+03 PT16082.200S 2017-10-24T18:31:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O O O N N N N N 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 1.422709 -0.246400 -0.458818 -0.470972 -0.717812 -0.564581 -0.124427 -0.180694 -0.079168 -0.027680 -0.441693 0.004799 -0.141831 -0.039238 -0.522537 -0.077927 -0.340934 0.141805 -0.185873 -0.138487 0.192167 -0.361523 0.230868 -0.556452 -0.336608 -0.697212 0.302723 0.257616 0.268385 0.267405 0.283672 0.235102 0.257923 0.270220 0.420174 0.247498 0.342525 0.237661 0.235435 0.221811 0.222919 0.210126 0.227862 0.209460 0.00000 -18.78337 -18.75001 -14.09372 -14.05873 -14.03256 -14.02722 -14.01454 -10.03504 -10.01892 -10.01410 -10.00571 -10.00027 -9.99869 -9.99533 -9.99498 -9.97945 -9.96212 -9.94971 -9.91722 -9.89876 -9.88795 -6.52019 -4.73653 -4.73631 -4.73624 -1.02212 -1.00115 -0.97691 -0.96752 -0.96529 -0.96258 -0.92238 -0.91884 -0.88653 -0.85490 -0.82249 -0.76198 -0.74111 -0.73412 -0.72012 -0.67237 -0.65956 -0.62800 -0.62303 -0.61681 -0.60836 -0.58067 -0.57185 -0.54621 -0.53666 -0.52740 -0.51474 -0.50607 -0.49214 -0.48205 -0.47104 -0.47024 -0.46053 -0.45380 -0.44173 -0.43892 -0.42942 -0.42298 -0.41503 -0.40784 -0.40330 -0.39765 -0.39576 -0.38884 -0.37673 -0.36974 -0.36630 -0.36214 -0.35951 -0.35402 -0.34445 -0.33918 -0.33220 -0.32130 -0.31517 -0.30245 -0.30097 -0.29651 -0.29072 -0.28520 -0.28070 -0.27755 -0.27462 -0.27325 -0.26643 -0.25364 -0.25165 -0.22912 -0.22680 -0.19977 -0.10111 -0.09621 -0.06616 -0.04387 -0.02608 -0.02139 -0.01702 0.00981 0.01937 0.03633 0.04600 0.05284 0.05765 0.06041 0.06862 0.08057 0.08352 0.08468 0.09283 0.10094 0.10195 0.10735 0.10911 0.11382 0.12046 0.12316 0.13029 0.13761 0.13953 0.14967 0.15257 0.15753 0.16085 0.17351 0.17593 0.17876 0.18580 0.18847 0.19475 0.19764 0.20623 0.20869 0.21642 0.22093 0.22448 0.23269 0.23586 0.23830 0.24941 0.25035 0.25685 0.26524 0.26598 0.27360 0.27710 0.28190 0.28455 0.28991 0.29152 0.29488 0.30111 0.30712 0.31011 0.31413 0.31843 0.32222 0.33829 0.34782 0.35273 0.35671 0.35999 0.36299 0.37188 0.37906 0.38201 0.38743 0.39070 0.39232 0.40194 0.41058 0.42177 0.42636 0.43228 0.43775 0.44859 0.45061 0.46244 0.48104 0.48539 0.49323 0.50869 0.51972 0.52333 0.52431 0.54107 0.55211 0.56113 0.56853 0.58580 0.59476 0.59939 0.60535 0.61014 0.62424 0.63873 0.64379 0.65872 0.67121 0.68475 0.69407 0.70323 0.71236 0.72049 0.74234 0.74564 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74229 1.22726 0.95449 1.02690 1.04857 0.23765 1.83173 1.82809 1.82817 0.16389 0.16619 0.16584 0.59160 0.53232 0.53703 0.14939 0.30072 0.28611 1.13247 0.85922 0.95160 0.93500 0.97279 1.30481 1.10948 0.20679 0.43328 0.35004 1.13251 0.85921 0.94771 0.96400 0.97079 1.23312 1.17314 0.27712 0.46516 0.44284 1.13249 0.85928 0.94565 0.94830 1.05841 1.30778 1.01406 0.35445 0.51534 0.33972 1.13236 0.85952 0.93640 0.94909 1.14522 0.99478 1.29745 0.48531 0.32037 0.56245 1.13278 0.85894 0.97709 0.99827 0.95053 1.19245 1.15758 0.33805 0.49308 0.46858 1.13255 0.85912 0.98132 0.85160 1.25938 1.12240 0.98787 0.37797 0.24445 0.35686 1.15920 0.83097 0.83258 0.69359 0.97874 0.98139 1.13380 0.07786 0.05718 0.42171 1.15983 0.83025 0.88740 0.78427 0.95217 1.07032 0.87901 -0.00052 0.22530 0.29688 1.15976 0.83031 0.88874 0.73859 1.03957 1.00955 0.87768 0.09916 0.09247 0.29581 1.15917 0.83107 0.82781 0.74422 0.97587 0.99261 1.14920 0.09555 0.17147 0.47356 1.15975 0.83029 0.89061 0.74179 1.13537 0.93033 0.86284 0.20668 -0.06377 0.28989 1.17444 0.81398 0.74353 0.56022 0.74772 0.96058 0.84228 0.02651 0.17757 0.06899 1.17440 0.81401 0.74425 0.54546 0.75758 0.93556 0.87416 0.01699 0.10912 0.04842 1.17425 0.81414 0.72479 0.66368 0.88063 0.91517 0.88856 0.14846 0.17918 0.14080 1.17448 0.81404 0.74825 0.59253 0.78153 0.95288 0.78273 -0.01461 0.17877 0.05002 1.17444 0.81408 0.74917 0.65735 0.70462 0.95342 0.91788 0.07268 0.16072 0.13553 1.17427 0.81404 0.76876 0.25099 0.85189 0.91248 0.83359 0.00255 0.01613 0.20566 1.17441 0.81416 0.78112 0.42965 0.91300 0.84323 0.80871 0.11100 0.12257 0.20596 1.17420 0.81390 0.75068 0.42378 0.92906 0.85148 0.86162 -0.02755 0.11970 0.24750 1.17436 0.81406 0.77498 0.25905 0.89233 0.88040 0.78819 0.08581 -0.04716 0.17794 1.17448 0.81420 0.78513 0.47815 0.83913 0.96382 0.74879 0.20216 0.15051 0.20737 1.17460 0.81406 0.79307 0.26833 0.82999 0.90998 0.71899 0.07244 0.03893 0.15593 1.17427 0.81417 0.72460 0.66307 0.89468 0.86457 0.91787 0.13473 0.13371 0.21117 1.17429 0.81433 0.72493 0.60517 0.84814 0.89962 0.90998 0.07789 0.10718 0.18201 1.17425 0.81438 0.72457 0.68592 0.90619 0.87965 0.91655 0.20124 0.15897 0.22257 0.51299 0.20654 0.51043 0.24095 0.51012 0.22268 0.50703 0.22201 0.51127 0.21151 0.51010 0.25541 0.51072 0.22585 0.51211 0.21495 0.46342 0.12594 0.51363 0.23202 0.48795 0.16879 0.50598 0.25325 0.51280 0.27265 0.51308 0.27801 0.51040 0.24706 0.51037 0.28031 0.51072 0.26425 0.51112 0.28205 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 P O O O O O O N N N N N 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 1.381749 -0.255474 -0.465589 -0.475478 -0.682946 -0.567355 -0.173501 -0.167021 -0.084907 -0.031649 -0.420529 0.016227 -0.115811 -0.019952 -0.529643 -0.060617 -0.339877 0.169644 -0.203811 -0.144355 0.200047 -0.363725 0.223674 -0.532830 -0.343536 -0.684297 0.280467 0.248628 0.267204 0.270967 0.277220 0.234494 0.263431 0.272946 0.410636 0.254351 0.343257 0.240771 0.214555 0.208908 0.242542 0.209322 0.225032 0.206831 0.00000 -2.03891958e-01 1.95005348e+00 -8.21653769e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5182 4.9565 -0.0209 4.9836 -207.0316 -151.8009 -160.7612 10.9146 8.0744 -0.1891 -33.8337 21.3970 12.4367 10.9146 8.0744 -0.1891 443.2969 -8.4051 -7.3102 -47.2561 192.9311 -57.6193 48.0510 -6.2142 12.3876 -17.8609 -25839.6116 -1878.8092 -657.4199 404.3325 746.7759 -232.7826 -50.3741 284.6583 -104.3060 -3568.7872 -3819.2940 -446.1325 49.5992 -1.7758 0.3697 0 -1608.985559 6.916E-9 1.939E-5 -25.1545265,15.9081406,9.2463859,8.1147288,6.0031553,-0.1405898 C01 [X(C14H18N5O6P1)] -0.203892 1.9500535 -0.0082165 @ 0.000081917 0.000041607 -0.000006776 -0.000004702 -0.000008251 0.000022291 -0.000032756 -0.000001245 -0.000001745 -0.000002601 -0.000016589 -0.000034949 -0.000006870 -0.000053375 0.000087806 -0.000046920 -0.000010287 0.000019030 0.000010463 -0.000015704 0.000024835 0.000002661 0.000004369 0.000014941 -0.000000984 0.000002397 0.000025660 0.000004033 -0.000002370 -0.000003668 0.000023808 0.000001117 0.000022610 0.000004353 0.000003642 0.000016528 0.000054306 0.000015897 -0.000025051 0.000007339 -0.000008637 0.000000723 -0.000014585 0.000011167 0.000006613 -0.000006308 -0.000000024 -0.000043933 -0.000029946 0.000010628 0.000013132 0.000004037 0.000002494 0.000019969 -0.000010756 0.000007005 0.000002721 0.000002239 -0.000007740 -0.000042154 0.000005225 0.000008280 -0.000028144 -0.000000569 -0.000003832 0.000015574 -0.000026396 0.000005809 -0.000045600 0.000030868 0.000008368 -0.000006785 -0.000006897 0.000000188 0.000010765 -0.000003344 0.000000764 -0.000002771 -0.000004018 -0.000004194 0.000006779 0.000000536 -0.000001717 -0.000001685 -0.000001139 -0.000008732 0.000002330 0.000001671 -0.000003524 -0.000001847 -0.000001872 -0.000000597 0.000000923 0.000003467 -0.000003104 0.000001709 0.000000679 -0.000003625 -0.000003795 0.000004004 0.000000410 -0.000010669 -0.000005672 0.000009731 -0.000065326 0.000002025 -0.000001553 -0.000009213 -0.000006274 0.000010572 0.000001870 -0.000018607 0.000008078 0.000002779 -0.000017672 -0.000005967 0.000012851 0.000003069 -0.000000958 -0.000005223 0.000011647 0.000006713 0.000002311 -0.000001911 0.000003499 0.000004455 -0.000003512 0.000001082 0.000001299 -0.000004037 -0.000001791 -0.000001170 365.15346099999977 AuxInfo=1/0/N:26,25,24,15,17,22,19,13,14,23,16,20,21,18,12,10,9,11,8,7,5,6,4,2,3,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1,22.1,26.4/rA:44P4OOOOO1O1NN2N2NN2CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;s3;s2s13;s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s10s12;s7s11;s23;s24;s25;s13;s14;s15;s15;s16;s17;s17;s19;s5;s22;s11;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000189187 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H18N5O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.15346099999977 0 1 AuxInfo=1/0/N:26,25,24,15,17,22,19,13,14,23,16,20,21,18,12,10,9,11,8,7,5,6,4,2,3,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1,22.1,26.4/rA:44P4OOOOO1O1NN2N2NN2CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;s3;s2s13;s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s10s12;s7s11;s23;s24;s25;s13;s14;s15;s15;s16;s17;s17;s19;s5;s22;s11;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15333.inp" -scrdir="/scratch/" chk=000189187-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 000189187 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 31 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000491 0.000088 0.190582 0.025661 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.681462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2427.5453415357 304 708 304 100 100 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 44 44 44 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 0 365.15346099999977 AuxInfo=1/0/N:26,25,24,15,17,22,19,13,14,23,16,20,21,18,12,10,9,11,8,7,5,6,4,2,3,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1,22.1,26.4/rA:44P4OOOOO1O1NN2N2NN2CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;s3;s2s13;s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s10s12;s7s11;s23;s24;s25;s13;s14;s15;s15;s16;s17;s17;s19;s5;s22;s11;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.473759 0.000000 1.749679 3.684565 0.000000 1.740011 3.768179 2.751104 0.000000 1.733623 4.839276 2.668666 2.714759 0.000000 1.573253 5.901813 2.820172 2.789164 2.824468 0.000000 12.570712 8.713560 11.306364 12.331409 12.254242 14.031667 0.000000 6.033713 2.388251 4.811510 5.824715 6.023772 7.481916 6.602438 0.000000 7.489865 4.254849 6.462404 7.354795 6.974215 9.007709 5.334409 2.296637 0.000000 8.088299 4.123109 6.706571 7.775128 8.355751 9.407761 5.410077 2.489007 3.642631 0.000000 10.441607 6.789676 9.281627 10.240272 9.999276 11.936534 2.362952 4.656987 3.031670 4.262743 0.000000 10.118462 6.122658 8.782529 9.829951 10.085187 11.523363 2.958827 4.104865 3.770202 2.465011 2.428020 0.000000 2.676566 2.356317 1.481793 2.950727 3.074143 4.078973 9.960875 3.408542 5.077343 5.464331 7.909441 7.462126 0.000000 3.088820 1.469008 2.493778 2.428551 3.763161 4.459372 10.065241 3.532955 5.374665 5.348334 8.088400 7.457619 1.544421 0.000000 4.079038 2.462740 2.516850 4.360622 4.497653 5.316966 8.909329 2.554954 4.485679 4.250492 7.022875 6.312937 1.532744 2.392743 0.000000 5.012363 1.503902 3.737378 4.764126 5.367169 6.372517 7.906184 1.456223 3.706052 3.083920 6.073659 5.212956 2.424902 2.370971 1.567617 0.000000 2.804767 2.502268 3.118442 1.500650 3.277465 4.153997 11.019714 4.662406 6.133715 6.619533 8.945512 8.566756 2.544077 1.529632 3.784061 3.744099 0.000000 7.396875 3.514185 6.102191 7.140140 7.425096 8.812716 5.376805 1.404475 2.333153 1.358752 3.692085 2.724144 4.749084 4.778900 3.693468 2.534824 5.934397 0.000000 6.168334 3.067077 5.148974 6.045086 5.756264 7.686355 6.513268 1.406738 1.344137 3.580978 4.291185 4.514939 3.743540 4.069340 3.275503 2.582981 4.871613 2.249733 0.000000 8.150036 4.446284 6.952746 7.939310 7.891227 9.628057 4.427340 2.243766 1.409405 2.478518 2.416790 2.404417 5.564326 5.715881 4.664597 3.658196 6.684524 1.419514 2.172419 0.000000 9.555874 5.731088 8.314041 9.319084 9.312869 11.019963 3.027938 3.577687 2.592041 2.866801 1.396710 1.364761 6.945611 7.051527 5.947597 4.913268 8.038231 2.420046 3.581884 1.424905 0.000000 9.425449 5.403532 8.037630 9.105196 9.610909 10.760052 4.283380 3.622430 4.093679 1.369399 3.655392 1.370800 6.782900 6.684148 5.554927 4.423254 7.903262 2.256648 4.439740 2.706012 2.348102 0.000000 11.860469 8.157547 10.679610 11.650107 11.407888 13.350710 1.252944 6.035523 4.441159 5.318642 1.421235 3.063399 9.317078 9.480469 8.384603 7.427357 10.340159 4.972185 5.711967 3.792898 2.557852 4.429017 0.000000 12.579397 9.092898 11.509602 12.398690 11.935003 14.091351 2.458548 7.031132 5.099631 6.685013 2.463245 4.555648 10.151982 10.373843 9.358474 8.472783 11.092924 6.149202 6.439769 4.826755 3.830720 5.905360 1.537018 0.000000 13.929865 10.511069 12.793045 13.830149 13.277207 15.415753 2.912794 8.360435 6.485041 7.823843 3.758621 5.548837 11.477525 11.775850 10.602319 9.789513 12.553139 7.412970 7.816838 6.143952 5.043624 6.911585 2.559017 1.544878 0.000000 14.845502 11.576276 13.812908 14.745609 14.053063 16.344237 4.388662 9.506278 7.464886 9.195751 4.995690 6.983235 12.500770 12.813560 11.741800 10.956952 13.470427 8.671858 8.805227 7.333405 6.355922 8.348876 3.929078 2.563304 1.542326 0.000000 2.874492 2.710175 2.118104 3.212468 2.597607 4.380444 9.788796 3.442864 4.638956 5.779520 7.609571 7.510181 1.108307 2.183849 2.200390 2.886780 2.699841 4.838882 3.338465 5.387027 6.805456 7.019498 9.027104 9.715649 11.057068 11.979367 0.000000 3.298656 2.136378 2.646098 2.623465 4.394429 4.384818 10.598838 4.149678 6.205112 5.561541 8.758442 7.849600 2.175286 1.110915 2.715872 2.780147 2.164185 5.248196 4.929836 6.356648 7.619055 6.917818 10.119862 11.115910 12.488566 13.597004 3.087555 0.000000 4.628497 3.306800 3.037937 5.163928 4.750716 5.834043 8.531474 2.633125 4.146934 4.342636 6.625480 6.121827 2.216486 3.364603 1.099755 2.226368 4.626819 3.658536 3.078564 4.408346 5.655720 5.520659 7.963846 8.875248 10.045134 11.165024 2.474042 3.794603 0.000000 4.268829 3.100005 2.604018 4.622143 5.029861 5.262577 9.477880 3.369051 5.429227 4.536643 7.755434 6.763322 2.164028 2.821643 1.103367 2.207366 4.272138 4.289529 4.285737 5.415512 6.591860 5.842217 9.068353 10.137199 11.327867 12.534523 3.078005 2.697175 1.789614 0.000000 5.720168 2.136423 4.389655 5.386124 6.294024 6.960354 7.827984 2.054292 4.323252 2.579670 6.252290 4.964208 3.266492 2.989432 2.233790 1.104125 4.415201 2.561483 3.408984 3.915356 4.961329 3.944027 7.519052 8.706028 9.970943 11.228403 3.907827 3.024536 2.907657 2.381298 0.000000 3.126178 2.793787 3.523187 2.146839 2.972641 4.576475 10.753129 4.606196 5.689084 6.786237 8.577830 8.501238 2.793011 2.197128 4.067852 3.996654 1.105482 5.912262 4.490686 6.440095 7.813117 8.003887 9.972497 10.592183 12.065064 12.887325 2.486931 3.101754 4.716421 4.774537 4.841945 0.000000 3.678796 2.869371 4.086909 2.064698 4.254762 4.837390 11.320887 5.189918 6.674180 6.906022 9.331449 8.850620 3.523184 2.210678 4.592183 4.277960 1.099684 6.335390 5.489005 7.120002 8.402746 8.149895 10.689405 11.467158 12.955855 13.873590 3.750076 2.531235 5.511626 4.992235 4.771685 1.811172 0.000000 5.446719 3.056607 4.630063 5.398008 4.830407 6.981790 7.476851 2.189063 2.155502 4.579767 5.187130 5.596106 3.291838 3.750878 3.254541 2.908765 4.312712 3.287780 1.087040 3.229529 4.614385 5.510295 6.594826 7.166251 8.550464 9.422556 2.617575 4.743624 3.077717 4.349484 3.921036 3.765813 5.039202 0.000000 2.328398 5.817909 3.478217 3.374694 0.990561 2.919755 13.101262 6.972377 7.798693 9.324448 10.820853 11.007347 4.043182 4.724956 5.436218 6.351252 4.116717 8.369891 6.627070 8.777890 10.193928 10.567627 12.218217 12.674568 13.999531 14.714429 3.549592 5.305363 5.621238 5.928357 7.278910 3.771403 5.013023 5.658306 0.000000 10.129439 6.120725 8.707192 9.778733 10.448287 11.398420 4.657511 4.550258 5.186435 2.096613 4.513959 2.089803 7.525334 7.354142 6.246522 5.146051 8.615925 3.251881 5.480807 3.799050 3.314069 1.093474 5.060229 6.584306 7.451766 8.931290 7.871410 7.448105 6.275555 6.372508 4.479763 8.816391 8.796316 6.536818 11.416498 0.000000 10.062816 6.650270 9.002797 9.901009 9.469285 11.576094 3.237602 4.584906 2.578496 4.738331 1.026259 3.291922 7.635663 7.884647 6.898958 6.039673 8.624751 3.896509 3.918491 2.487143 2.033094 4.380661 2.090711 2.521611 3.932157 4.940973 7.202377 8.656255 6.456413 7.735137 6.394916 8.145739 9.060701 4.669530 10.243388 5.332013 0.000000 12.848622 9.237118 11.879310 12.532324 12.191372 14.390326 2.945373 7.351786 5.419639 7.042987 2.951746 4.957910 10.475308 10.559457 9.779146 8.778131 11.170879 6.500189 6.738200 5.194473 4.249923 6.278983 2.147416 1.110365 2.176563 2.750544 10.019391 11.320422 9.391897 10.591663 9.014560 10.642330 11.457016 7.429345 12.930323 6.945155 2.949695 0.000000 12.003793 8.795119 10.987610 11.910433 11.245083 13.507831 3.320858 6.741510 4.633032 6.774514 2.552008 4.906796 9.666083 9.994733 8.961466 8.197374 10.655222 6.043991 5.969036 4.649288 3.930440 6.186792 2.195451 1.108513 2.192985 2.845849 9.137799 10.803887 8.413352 9.802573 8.561425 10.081595 11.101970 6.578769 11.936763 6.988899 2.183826 1.777495 0.000000 13.814618 10.571809 12.601029 13.844834 13.172323 15.257661 3.130429 8.316655 6.506541 7.777131 3.904268 5.573734 11.350826 11.775945 10.404840 9.723260 12.633646 7.382299 7.800579 6.156326 5.094621 6.888328 2.842998 2.176858 1.107146 2.185074 10.949259 12.466210 9.761426 11.087431 9.904025 12.170308 13.112098 8.534270 13.883046 7.418645 4.091265 3.089108 2.516747 0.000000 14.485619 10.859613 13.304988 14.315105 13.935809 15.972281 2.584128 8.728870 7.024266 7.890475 4.091675 5.488971 11.968076 12.178085 11.023971 10.122791 13.004384 7.656860 8.334944 6.487746 5.240179 6.838804 2.707429 2.163407 1.104769 2.189780 11.628074 12.826258 10.526029 11.688382 10.191078 12.583000 13.346669 9.149074 14.698853 7.234726 4.492598 2.546416 3.088854 1.769526 0.000000 15.119204 11.720892 14.161033 14.900674 14.325429 16.646848 4.663552 9.774296 7.729437 9.464058 5.277454 7.248753 12.802811 12.998622 12.109772 11.220665 13.575822 8.942495 9.066883 7.606321 6.631453 8.612310 4.216346 2.835476 2.198206 1.106602 12.272275 13.793281 11.612235 12.929087 11.486250 12.976093 13.903490 9.672925 14.992815 9.185376 5.214713 2.566344 3.234019 3.110604 2.550553 0.000000 15.808131 12.563385 14.729788 15.755104 15.022259 17.289935 5.004298 10.437949 8.440637 10.013389 5.897388 7.739152 13.441714 13.795508 12.629099 11.880859 14.495462 9.560315 9.776657 8.252989 7.217884 9.100880 4.744094 3.524523 2.194891 1.104914 12.937915 14.557484 12.015039 13.386719 12.117604 13.927373 14.915122 10.410272 15.677427 9.609130 5.917416 3.775999 3.849322 2.523722 2.539369 1.785513 0.000000 14.451767 11.433746 13.477980 14.424345 13.555694 15.936684 4.989059 9.388495 7.239385 9.358354 5.120100 7.306426 12.204315 12.600245 11.528267 10.842308 13.196691 8.692864 8.555075 7.308443 6.504747 8.644302 4.298529 2.835273 2.204194 1.106650 11.605670 13.438275 10.902832 12.369407 11.215863 12.550244 13.654954 9.067874 14.164797 9.326869 4.853463 3.095585 2.670019 2.562306 3.117606 1.787311 1.785364 0.000000 C14H18N5O6P 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 0 365.15346099999977 AuxInfo=1/0/N:26,25,24,15,17,22,19,13,14,23,16,20,21,18,12,10,9,11,8,7,5,6,4,2,3,1/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.2,16.2,17.2,20.1,22.1,26.4/rA:44P4OOOOO1O1NN2N2NN2CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;;;;;;s3;s2s13;s13;s2s8s15;s4s14;s8s10;s8s9;s9s18;s11s12s20;s10s12;s7s11;s23;s24;s25;s13;s14;s15;s15;s16;s17;s17;s19;s5;s22;s11;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5452539 0.0568348 0.0535765 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= 19306 NPrTT= 98502 LenC2= 14034 LenP2D= 43005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.47D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1608.31461509341 -1607.34564456237 0.968970531039 -1608.34590460357 -1.000260041204 -1608.77028924085 -0.424384637277 -1608.94222623107 -0.171936990220 -1608.97472768566 -0.032501454592 -1608.98267495519 -0.007947269525 -1608.98546230522 -0.002787350028 -1608.98563900550 -0.000176700287 -1608.98567698725 -0.000037981753 -1608.98568240998 -0.000005422720 -1608.98557089721 0.000111512763 -1608.98557142733 -0.000000530121 -1608.98557017019 0.000001257145 -1608.98557426752 -0.000004097330 -1608.98557447054 -0.000000203019 -1608.98557448343 -0.000000012890 -1608.98557448365 -0.000000000226 -1608.98557448368 -0.000000000028 -1608.98557448376 -0.000000000079 -1608.98557448 20 1.602325159338e+03 -8.628304199401e+03 2.989448124043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 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= 610000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.14D+02 1.61D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.19D+02 2.87D+00. 132 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 7.80D-01 7.71D-02. 132 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 6.25D-04 1.89D-03. 107 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.22D-07 3.42D-05. 19 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.76D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.88D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 657 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.779 3.409 212.598 3.891 -6.001 142.860 575.423 14.110 423.515 13.165 -20.512 252.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5389.100S 2017-10-24T18:53:45.000+02:00 -76.55137 -18.83055 -18.82780 -18.82692 -18.81349 -18.78337 -18.75000 -14.09372 -14.05873 -14.03256 -14.02722 -14.01454 -10.03505 -10.01891 -10.01410 -10.00571 -10.00027 -9.99869 -9.99533 -9.99497 -9.97945 -9.96212 -9.94972 -9.91722 -9.89876 -9.88795 -6.52020 -4.73653 -4.73631 -4.73625 -1.02212 -1.00115 -0.97691 -0.96752 -0.96528 -0.96259 -0.92238 -0.91884 -0.88653 -0.85490 -0.82249 -0.76198 -0.74112 -0.73412 -0.72012 -0.67237 -0.65956 -0.62800 -0.62303 -0.61681 -0.60836 -0.58067 -0.57186 -0.54621 -0.53666 -0.52740 -0.51474 -0.50607 -0.49214 -0.48205 -0.47104 -0.47024 -0.46053 -0.45380 -0.44172 -0.43892 -0.42942 -0.42298 -0.41503 -0.40784 -0.40331 -0.39765 -0.39577 -0.38884 -0.37672 -0.36973 -0.36630 -0.36214 -0.35950 -0.35402 -0.34445 -0.33918 -0.33220 -0.32130 -0.31517 -0.30245 -0.30097 -0.29652 -0.29072 -0.28520 -0.28070 -0.27755 -0.27462 -0.27326 -0.26643 -0.25364 -0.25165 -0.22912 -0.22680 -0.19976 -0.10111 -0.09621 -0.06616 -0.04386 -0.02608 -0.02139 -0.01702 0.00980 0.01937 0.03634 0.04600 0.05284 0.05764 0.06039 0.06861 0.08057 0.08352 0.08468 0.09283 0.10093 0.10194 0.10735 0.10911 0.11382 0.12046 0.12316 0.13029 0.13761 0.13953 0.14967 0.15256 0.15752 0.16085 0.17351 0.17593 0.17876 0.18580 0.18846 0.19474 0.19764 0.20623 0.20868 0.21641 0.22093 0.22451 0.23272 0.23585 0.23831 0.24939 0.25034 0.25685 0.26525 0.26598 0.27360 0.27709 0.28191 0.28455 0.28990 0.29152 0.29489 0.30110 0.30715 0.31010 0.31410 0.31843 0.32221 0.33828 0.34782 0.35267 0.35672 0.35998 0.36300 0.37188 0.37906 0.38199 0.38745 0.39070 0.39231 0.40195 0.41058 0.42179 0.42635 0.43229 0.43777 0.44856 0.45057 0.46242 0.48107 0.48540 0.49324 0.50869 0.51971 0.52332 0.52431 0.54105 0.55211 0.56114 0.56853 0.58580 0.59475 0.59938 0.60537 0.61014 0.62426 0.63871 0.64379 0.65873 0.67119 0.68477 0.69410 0.70324 0.71235 0.72050 0.74234 0.74565 0.75016 0.76366 0.78300 0.79056 0.80569 0.80876 0.81857 0.82934 0.83579 0.84361 0.85482 0.86274 0.87010 0.88758 0.89368 0.91021 0.91801 0.92052 0.93333 0.94257 0.95604 0.95805 0.97679 0.98071 1.00228 1.01486 1.03803 1.04373 1.05346 1.06471 1.06700 1.07245 1.09623 1.10505 1.10581 1.12665 1.13691 1.13863 1.17593 1.18469 1.18933 1.19858 1.22116 1.23922 1.25979 1.27301 1.32251 1.35501 1.39020 1.41281 1.42188 1.46876 1.47493 1.51820 1.55387 1.60220 1.68203 1.73353 1.77541 4.56669 4.59084 4.69078 6.15695 22.33841 22.41092 22.41745 22.44129 22.47636 22.49836 22.52774 22.54322 22.56872 22.57728 22.61887 22.62332 22.65471 22.70342 31.44520 31.46125 31.49729 31.53184 31.54153 41.37239 41.43613 41.45877 41.52171 41.53017 41.54276 166.50578 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 P O O O O O O N N N N N 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 1.381512 -0.255437 -0.465532 -0.475351 -0.682932 -0.567341 -0.173552 -0.166944 -0.084910 -0.031733 -0.420483 0.016262 -0.115676 -0.019703 -0.529685 -0.061093 -0.340087 0.169760 -0.203714 -0.144388 0.199939 -0.363688 0.223912 -0.533032 -0.343707 -0.684115 0.280454 0.248619 0.267259 0.270996 0.277257 0.234557 0.263436 0.272927 0.410629 0.254343 0.343261 0.240804 0.214573 0.208949 0.242574 0.209288 0.225005 0.206792 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 25 26 P O O O O O O N N N N N C C C C C C C C C C C C C C 1.381512 -0.255437 -0.465532 -0.475351 -0.272303 -0.567341 -0.173552 -0.166944 -0.084910 -0.031733 -0.077223 0.016262 0.164777 0.228916 0.008570 0.216163 0.157905 0.169760 0.069213 -0.144388 0.199939 -0.109345 0.223912 -0.077654 0.107815 -0.043030 0.00000 -2.19752572e-01 -1.92651239e+00 2.90703974e-01 3.64779431e+02 3.40938483e+00 2.12597921e+02 3.89129965e+00 -6.00147809e+00 1.42859921e+02 -10.4901 -3.6858 0.0006 0.0015 0.0021 0.4161 10.4506 14.8574 18.5095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3188 14.7735 18.1558 30.7972 35.6945 37.6157 53.2739 67.7409 79.8660 101.2922 112.5756 135.4785 151.8080 162.3613 191.6127 197.8827 208.7870 228.5202 231.2655 240.4857 260.0674 278.4330 292.0689 299.5484 309.4356 342.6107 361.4638 365.2960 384.8680 409.0134 459.5333 492.4018 522.8843 537.0156 565.5261 573.5679 589.1864 603.8520 626.1748 644.3244 663.9692 665.1684 684.7628 694.4160 714.3131 725.5965 735.1004 745.3610 777.7420 801.5051 829.4799 832.7057 844.0274 861.6202 869.8638 890.5741 907.7001 916.3202 928.9692 945.3592 971.6723 986.5087 1003.1778 1015.4577 1027.2948 1055.6214 1072.5049 1080.3983 1087.4594 1105.2863 1106.6603 1111.2152 1132.6050 1141.0892 1153.9919 1156.1742 1201.5211 1220.6785 1225.0537 1241.1940 1256.5722 1268.5144 1277.3525 1285.9394 1290.3033 1297.0704 1305.7868 1309.2466 1335.8469 1349.8490 1355.4812 1357.5555 1371.0560 1384.0918 1393.5205 1406.8805 1417.0428 1441.5570 1444.0301 1470.5323 1471.7211 1475.2212 1479.0414 1481.4078 1486.3583 1550.3941 1575.5172 1661.4990 2964.2768 2973.3955 2975.6449 2998.8783 3003.1430 3017.6246 3026.0147 3040.1268 3050.1412 3050.4945 3076.7821 3079.0751 3120.6530 3125.5352 3175.2289 3241.0103 3492.8561 3605.8146 4.7181 6.7885 4.2083 5.6876 2.6666 2.0740 3.2947 4.1360 4.7915 4.6030 3.4827 5.8194 4.7450 4.4969 5.7481 3.9922 5.7432 6.4490 1.1524 4.6871 5.8804 4.5324 5.0357 4.6779 4.9794 6.1236 3.3385 5.3533 6.6380 5.4617 5.5917 4.4562 7.4626 3.8562 3.9814 3.8576 5.2508 6.9684 6.8693 5.2424 4.7835 5.9302 10.3898 7.7046 6.7780 4.2052 1.2353 1.3377 4.3868 3.8566 1.9627 2.7466 5.1126 4.9031 1.7432 3.2006 2.3699 8.0388 1.4488 2.5405 2.2059 1.3062 5.8705 3.9046 4.1349 2.3849 2.0871 1.9339 2.8926 2.5844 4.4081 3.7640 3.4782 1.5111 2.5987 2.2222 1.5436 1.6732 1.3407 1.2110 1.2553 4.1940 1.2463 3.6210 1.4365 1.3027 1.5509 3.1283 1.3008 2.0471 1.4943 1.4752 3.0459 1.5415 1.2146 1.5786 2.8583 1.1009 2.8168 1.0936 1.0898 1.0542 1.0446 2.8026 1.0805 9.4948 4.9166 5.7606 1.0593 1.0363 1.0833 1.0651 1.0858 1.0966 1.0629 1.0688 1.0808 1.0993 1.0989 1.1017 1.1041 1.1051 1.0925 1.0983 1.0766 1.0665 0.0002 0.0009 0.0008 0.0032 0.0020 0.0017 0.0055 0.0112 0.0180 0.0278 0.0260 0.0629 0.0644 0.0698 0.1243 0.0921 0.1475 0.1984 0.0363 0.1597 0.2343 0.2070 0.2531 0.2473 0.2809 0.4235 0.2570 0.4209 0.5793 0.5383 0.6957 0.6366 1.2021 0.6552 0.7502 0.7477 1.0739 1.4971 1.5869 1.2823 1.2425 1.5459 2.8704 2.1890 2.0376 1.3044 0.3933 0.4379 1.5634 1.4597 0.7956 1.1221 2.1459 2.1447 0.7771 1.4956 1.1505 3.9768 0.7366 1.3377 1.2271 0.7489 3.4808 2.3722 2.5710 1.5658 1.4145 1.3300 2.0154 1.8602 3.1807 2.7384 2.6288 1.1593 2.0389 1.7502 1.3129 1.4689 1.1855 1.0992 1.1678 3.9763 1.1981 3.5279 1.4091 1.2912 1.5580 3.1593 1.3676 2.1977 1.6176 1.6018 3.3734 1.7400 1.3897 1.8410 3.3816 1.3479 3.4607 1.3933 1.3908 1.3517 1.3464 3.6237 1.4064 13.4468 7.1905 9.3696 5.4840 5.3982 5.6512 5.6438 5.7699 5.8836 5.7345 5.8201 5.9241 6.0273 6.1290 6.1542 6.3352 6.3607 6.4896 6.7975 7.7385 8.1702 3.0548 0.3066 3.6940 15.4433 55.6508 22.2557 1.4650 8.6482 5.9967 2.7499 20.0744 1.4089 1.9065 2.5562 0.5593 6.4501 6.8029 6.0166 0.0293 7.3389 3.7695 19.7397 7.0994 2.1911 18.6426 11.8207 1.6361 19.7330 6.5714 22.3575 10.8054 7.1780 11.0791 4.6744 6.9094 5.4571 6.0214 33.3381 9.9527 5.8471 16.4646 41.0253 119.6067 153.4937 111.4905 38.0443 34.0719 43.6889 3.0890 24.4140 4.2215 23.9994 3.8591 153.3437 5.1429 14.5231 7.5381 135.1832 11.5384 20.0406 22.5658 32.0583 175.5547 23.3197 7.1054 22.3948 98.5408 115.6783 139.5212 6.5527 85.4038 3.7220 75.4903 5.4474 115.3601 53.9943 40.9708 72.8983 0.2577 14.3118 42.1274 143.2034 28.2547 5.8642 1.6348 17.1454 6.6350 28.6617 5.4197 171.2063 41.2841 63.4678 35.7749 2.6068 8.7312 61.6782 493.9784 14.2533 7.6959 22.3565 2.3519 10.9661 12.7677 86.1547 15.6840 222.4335 628.0522 107.7356 15.8474 39.7810 13.2809 22.3566 25.6720 15.1663 30.6883 1.4193 6.5313 1.9672 48.9619 67.6726 11.8257 8.3374 11.4867 0.0504 27.1671 96.1213 15 8 8 8 8 8 8 7 7 7 7 7 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 -0.05 0.05 0.05 0.03 -0.03 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