Gaussian 09 GINC-KIMIK2073 CBGUSER 000237541 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19799999999987 0 1 AuxInfo=1/0/N:15,14,20,19,12,11,18,17,7,5,6,10,9,8,16,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36NNN2N2CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s8;s9;s2;s11;s12s14;s4s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13996.inp" -scrdir="/scratch/" chk=000237541.chk nprocshared=4 mem=3GB #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 000237541 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 14 14 14 14 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 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 5 6 10 3 10 13 4 16 7 21 22 8 23 24 9 25 26 9 11 12 27 28 14 29 15 30 16 17 15 31 32 18 19 33 20 34 20 35 36 1.4963 1.4989 1.4951 1.3825 1.4829 1.4076 1.2864 1.4191 1.5355 1.1112 1.1132 1.51 1.1173 1.1156 1.5009 1.1076 1.1144 1.4062 1.4036 1.4033 1.1201 1.1197 1.3959 1.0884 1.3958 1.0886 1.4395 1.4092 1.3991 1.0882 1.0885 1.409 1.3813 1.0875 1.3814 1.0887 1.4257 1.0907 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 10 2 3 1 1 1 7 7 21 1 1 1 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 1 1 1 2 2 27 8 8 14 9 9 15 2 2 16 11 11 15 12 12 14 4 4 13 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 6 10 10 10 13 13 4 16 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 11 11 8 12 12 2 27 28 27 28 28 14 29 29 15 30 30 16 17 17 15 31 31 14 32 32 13 18 18 19 33 33 20 34 34 20 35 35 19 36 36 112.2754 112.2455 110.7435 122.2673 108.7489 128.797 110.9572 109.0656 107.9567 112.9581 108.6372 110.3416 109.7869 107.1277 113.0826 106.3493 112.6209 108.9672 108.3122 107.2914 111.6432 109.5512 109.4311 111.4133 108.5448 106.0841 122.1597 118.1629 119.6733 120.2014 120.1352 119.6522 108.3854 114.4376 109.5725 108.0207 107.8225 108.4021 120.3178 120.1104 119.5717 120.3392 119.8668 119.7939 104.1025 134.4426 121.4536 120.0017 119.9651 120.0332 120.0158 119.9744 120.0098 107.087 132.4387 120.4737 116.7172 120.3989 122.8682 117.3582 119.9597 122.6821 122.1447 119.7642 118.0906 121.8459 119.9733 118.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 10 13 3 3 3 13 13 13 3 3 10 10 2 3 3 1 1 1 21 21 21 22 22 22 1 1 23 23 24 24 5 5 25 25 26 26 6 6 11 11 6 6 9 9 7 7 8 8 8 8 29 29 9 9 30 30 2 2 17 17 2 2 16 16 11 11 31 31 4 4 13 13 13 13 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 13 13 13 13 4 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 2 27 28 2 27 28 4 4 1 27 28 1 27 28 16 17 16 17 16 13 18 9 25 26 9 25 26 9 25 26 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 4 18 4 18 19 33 19 33 12 32 12 32 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 65.1143 -57.1711 -175.8829 -169.3596 68.355 -50.3569 -42.1368 -161.6894 81.0648 -168.479 71.9684 -45.2774 77.8372 -42.7677 -164.7444 -155.804 83.5911 -38.3856 177.4993 2.0625 -120.7504 3.761 120.7161 53.7025 178.214 -64.831 -1.8335 178.585 -176.8818 3.5367 -1.3426 0.1397 179.843 -54.7769 -178.676 65.4094 69.1029 -54.7962 -170.7108 -173.0459 63.055 -52.8596 10.0458 -170.691 128.082 -52.6547 -115.507 63.7562 24.6518 -156.5699 147.4948 -33.7269 -96.0534 82.725 -1.9268 179.2889 178.8208 0.0365 -179.2942 0.8116 -0.0121 -179.9063 -178.832 1.056 -0.0469 179.8411 -0.0023 -179.9535 179.8924 -0.0587 0.0326 -179.9996 -179.8554 0.1123 1.0543 -178.6917 -179.2959 0.9581 178.725 -2.6718 -0.7993 177.804 -0.0078 -179.9756 179.9433 -0.0244 179.9203 -0.0333 -0.4088 179.6376 0.1486 179.8667 -178.4171 1.301 -0.2377 -179.9918 179.7146 -0.0395 0.3818 -179.8598 -179.3408 0.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10275 LenP2D= 33372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.88D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00427 0.00517 0.00765 0.01092 0.01215 0.01261 0.01573 0.01612 0.01728 0.01759 0.01943 0.02017 0.02059 0.02079 0.02087 0.02094 0.02119 0.02119 0.02131 0.02154 0.02160 0.02211 0.03015 0.03235 0.04350 0.04630 0.04985 0.05373 0.05471 0.06053 0.06365 0.06577 0.08329 0.08799 0.09249 0.09729 0.09859 0.09904 0.11883 0.13125 0.15462 0.15912 0.15976 0.16000 0.16000 0.16000 0.16002 0.16021 0.16052 0.17669 0.20037 0.21916 0.22001 0.22162 0.22566 0.23014 0.23403 0.24096 0.24422 0.24573 0.26111 0.27897 0.29098 0.30448 0.31082 0.31467 0.31708 0.31860 0.32025 0.32143 0.32225 0.32398 0.32495 0.32684 0.32893 0.33166 0.34750 0.34799 0.34905 0.34925 0.34985 0.34988 0.35017 0.35081 0.35367 0.35526 0.39891 0.40162 0.40678 0.41506 0.41660 0.43575 0.44572 0.44937 0.45756 0.45902 0.47015 0.47665 0.48418 0.51174 0.62924 RFO step: Lambda=-8.87623961D-08. 1 2 3 0.00161263 0.00000108 0.00000000 0.00000060 0.00000035 0.00000035 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 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 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 2.80334 2.79562 2.77381 2.70118 2.76924 2.61864 2.52705 2.66915 2.90667 2.11380 2.08558 2.88301 2.09331 2.12142 2.87790 2.09149 2.09313 2.68430 2.67752 2.68002 2.10595 2.09214 2.66536 2.07448 2.66554 2.07370 2.70935 2.67535 2.67419 2.07030 2.07053 2.67639 2.65871 2.06507 2.65639 2.06710 2.70662 2.07070 2.06955 1.96183 1.99540 1.96572 2.08424 1.92289 2.27551 1.88366 1.89393 1.90191 1.93972 1.89565 1.92484 1.92482 1.87672 1.96049 1.89415 1.94654 1.91294 1.88717 1.85979 1.95015 1.91872 1.89125 1.92350 1.91000 1.86809 2.11700 2.07842 2.08747 2.10213 2.10438 2.07662 1.94488 1.99738 1.88510 1.83200 1.91331 1.88953 2.11205 2.08358 2.08755 2.11618 2.07683 2.09017 1.81958 2.33508 2.12850 2.08655 2.09676 2.09987 2.08750 2.09704 2.09864 1.90471 2.26874 2.10974 2.03237 2.12090 2.12960 2.04780 2.10483 2.13056 2.12980 2.07948 2.07387 2.11809 2.08884 2.07625 1.16647 -0.95817 -3.01932 -2.84739 1.31115 -0.74999 -0.83421 -2.95204 1.28764 -3.11865 1.04671 -0.99680 1.23104 -0.84402 -2.94964 -2.78475 1.42338 -0.68224 -3.10558 0.00398 -2.18325 -0.01196 2.01408 0.99782 -3.11407 -1.08803 -0.00489 3.13092 3.10007 -0.04731 -0.00120 -0.00186 3.13770 -0.88128 -3.02270 1.22439 1.25238 -0.88904 -2.92514 -2.96058 1.18119 -0.85491 0.26485 -2.90334 2.37189 -0.79631 -1.89055 1.22443 0.34747 -2.80591 2.48616 -0.66722 -1.74723 1.38258 -0.03721 3.11599 3.13113 0.00113 -3.11989 0.02454 -0.00445 3.13998 -3.12738 0.01587 0.00259 -3.13734 0.00401 -3.13724 -3.14043 0.00151 -0.00305 -3.14137 3.13688 -0.00145 0.00414 -3.13563 -3.13252 0.01088 3.13441 -0.03343 -0.01380 3.10155 -0.00026 3.13806 3.14098 -0.00388 -3.14010 0.00181 -0.00074 3.14117 0.00735 3.13978 -3.10786 0.02458 -0.00564 3.14119 3.13563 -0.00072 0.00232 3.13871 -3.13014 0.00625 0.00003 0.00003 0.00002 -0.00003 -0.00003 0.00004 0.00014 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00007 -0.00002 0.00008 -0.00006 -0.00008 0.00016 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00005 0.00000 0.00007 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00011 -0.00008 -0.00008 0.00005 0.00003 -0.00008 -0.00005 -0.00001 -0.00003 -0.00006 0.00003 0.00003 0.00004 0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00005 -0.00005 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0.00000 0.00002 -0.00003 0.00001 -0.00010 0.00002 0.00009 -0.00001 -0.00005 0.00006 -0.00004 0.00008 -0.00004 0.00006 -0.00005 -0.00001 -0.00003 -0.00002 0.00005 0.00011 0.00012 0.00006 -0.00073 -0.00072 -0.00078 -0.00010 -0.00012 -0.00015 0.00064 0.00062 0.00059 -0.00056 -0.00057 -0.00054 -0.00128 -0.00129 -0.00125 0.00016 0.00010 -0.00130 -0.00136 -0.00119 -0.00122 -0.00128 -0.00112 -0.00023 0.00006 -0.00030 -0.00001 0.00009 -0.00024 -0.00016 -0.00004 -0.00012 -0.00006 -0.00003 -0.00010 -0.00005 -0.00006 -0.00014 -0.00008 -0.00001 0.00001 0.00002 0.00004 0.00012 0.00014 -0.00012 -0.00003 -0.00010 -0.00001 -0.00014 -0.00005 0.00016 0.00007 0.00014 0.00005 -0.00010 -0.00002 -0.00008 0.00000 -0.00008 -0.00007 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00009 -0.00006 0.00003 -0.00006 0.00003 0.00028 0.00021 0.00004 -0.00003 -0.00029 -0.00031 0.00004 0.00002 0.00003 -0.00006 0.00008 -0.00001 -0.00010 0.00002 -0.00001 0.00010 0.00000 0.00000 0.00002 0.00003 0.00004 0.00009 -0.00007 -0.00002 -0.00004 -0.00009 -0.00005 -0.00009 0.00014 0.00019 0.00005 -0.00009 -0.00010 0.00010 0.00020 0.00016 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00007 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00010 -0.00001 0.00009 -0.00001 -0.00006 0.00000 0.00001 -0.00011 -0.00009 -0.00046 -0.00009 0.00003 0.00006 -0.00002 -0.00002 -0.00007 0.00001 0.00001 0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00014 0.00002 0.00002 0.00009 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00006 -0.00006 0.00000 -0.00005 0.00005 0.00000 -0.00012 -0.00002 -0.00008 0.00013 0.00014 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00008 0.00011 -0.00004 0.00004 0.00000 -0.00007 0.00013 -0.00006 0.00005 -0.00008 0.00003 -0.00002 -0.00004 0.00007 0.00014 0.00014 0.00008 -0.00071 -0.00071 -0.00076 0.00008 0.00005 0.00001 0.00072 0.00069 0.00065 -0.00076 -0.00082 -0.00071 -0.00143 -0.00149 -0.00138 0.00045 0.00046 -0.00110 -0.00111 -0.00102 -0.00111 -0.00112 -0.00103 -0.00075 -0.00005 -0.00074 -0.00004 0.00005 -0.00052 -0.00024 -0.00024 -0.00021 -0.00023 -0.00025 -0.00022 -0.00025 -0.00019 -0.00016 -0.00019 -0.00022 -0.00022 -0.00019 -0.00019 -0.00006 -0.00006 0.00005 0.00021 0.00004 0.00020 0.00008 0.00024 0.00019 0.00003 0.00019 0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00013 -0.00013 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00006 0.00000 -0.00006 0.00000 0.00078 0.00052 0.00018 -0.00007 -0.00072 -0.00063 0.00007 0.00017 0.00003 -0.00002 0.00007 0.00002 -0.00031 -0.00014 0.00001 0.00017 -0.00001 0.00010 -0.00011 0.00000 0.00005 0.00010 -0.00011 -0.00007 -0.00005 -0.00010 -0.00016 -0.00020 2.80348 2.79581 2.77386 2.70109 2.76915 2.61873 2.52726 2.66931 2.90664 2.11379 2.08557 2.88297 2.09330 2.12141 2.87794 2.09150 2.09310 2.68432 2.67754 2.68001 2.10599 2.09217 2.66535 2.07449 2.66553 2.07372 2.70928 2.67532 2.67423 2.07029 2.07052 2.67635 2.65881 2.06506 2.65648 2.06708 2.70656 2.07071 2.06955 1.96172 1.99531 1.96526 2.08415 1.92292 2.27557 1.88363 1.89390 1.90184 1.93973 1.89566 1.92488 1.92480 1.87676 1.96049 1.89416 1.94640 1.91296 1.88719 1.85988 1.95014 1.91873 1.89122 1.92347 1.91002 1.86813 2.11706 2.07836 2.08747 2.10208 2.10443 2.07662 1.94476 1.99737 1.88502 1.83213 1.91345 1.88949 2.11204 2.08356 2.08758 2.11619 2.07681 2.09019 1.81964 2.33506 2.12848 2.08655 2.09676 2.09988 2.08750 2.09702 2.09866 1.90467 2.26866 2.10985 2.03233 2.12094 2.12961 2.04773 2.10496 2.13050 2.12984 2.07941 2.07390 2.11806 2.08879 2.07632 1.16661 -0.95804 -3.01923 -2.84810 1.31044 -0.75076 -0.83413 -2.95199 1.28764 -3.11793 1.04740 -0.99615 1.23029 -0.84484 -2.95034 -2.78617 1.42189 -0.68362 -3.10513 0.00444 -2.18435 -0.01307 2.01306 0.99670 -3.11520 -1.08906 -0.00564 3.13087 3.09933 -0.04735 -0.00115 -0.00238 3.13746 -0.88151 -3.02290 1.22416 1.25213 -0.88926 -2.92539 -2.96077 1.18102 -0.85510 0.26464 -2.90356 2.37170 -0.79650 -1.89061 1.22437 0.34751 -2.80570 2.48620 -0.66702 -1.74715 1.38281 -0.03702 3.11602 3.13132 0.00117 -3.11996 0.02450 -0.00451 3.13995 -3.12752 0.01573 0.00262 -3.13732 0.00404 -3.13725 -3.14043 0.00147 -0.00310 -3.14138 3.13682 -0.00145 0.00492 -3.13511 -3.13234 0.01081 3.13368 -0.03406 -0.01373 3.10172 -0.00023 3.13804 3.14105 -0.00386 -3.14040 0.00167 -0.00073 3.14134 0.00733 3.13988 -3.10797 0.02457 -0.00559 3.14129 3.13551 -0.00079 0.00227 3.13861 -3.13030 0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000014 0.006271 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683515e-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 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 5 6 10 3 10 13 4 16 7 21 22 8 23 24 9 25 26 9 11 12 27 28 14 29 15 30 16 17 15 31 32 18 19 33 20 34 20 35 36 1.4835 1.4794 1.4678 1.4294 1.4654 1.3857 1.3373 1.4125 1.5381 1.1186 1.1036 1.5256 1.1077 1.1226 1.5229 1.1068 1.1076 1.4205 1.4169 1.4182 1.1144 1.1071 1.4104 1.0978 1.4105 1.0974 1.4337 1.4157 1.4151 1.0956 1.0957 1.4163 1.4069 1.0928 1.4057 1.0939 1.4323 1.0958 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 10 2 3 1 1 1 7 7 21 1 1 1 8 8 23 5 5 5 9 9 25 6 6 9 7 7 8 1 1 1 2 2 27 8 8 14 9 9 15 2 2 16 11 11 15 12 12 14 4 4 13 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 6 10 10 10 13 13 4 16 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 11 11 8 12 12 2 27 28 27 28 28 14 29 29 15 30 30 16 17 17 15 31 31 14 32 32 13 18 18 19 33 33 20 34 34 20 35 35 19 36 36 112.4045 114.3278 112.6275 119.4179 110.1736 130.377 107.9255 108.5139 108.9714 111.1378 108.6127 110.2853 110.2843 107.5281 112.3279 108.5265 111.5286 109.6037 108.1269 106.5581 111.7351 109.9346 108.3609 110.2083 109.4349 107.0338 121.2951 119.0845 119.6029 120.4431 120.5719 118.9817 111.4337 114.4417 108.0081 104.9659 109.6244 108.262 121.0114 119.3804 119.608 121.2481 118.9936 119.7582 104.2545 133.7904 121.9543 119.5505 120.1357 120.3139 119.6048 120.1516 120.2434 109.1317 129.9891 120.8791 116.4461 121.5188 122.0173 117.3302 120.5979 122.0719 122.0284 119.1457 118.8238 121.3573 119.6815 118.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 10 13 3 3 3 13 13 13 3 3 10 10 2 3 3 1 1 1 21 21 21 22 22 22 1 1 23 23 24 24 5 5 25 25 26 26 6 6 11 11 6 6 9 9 7 7 8 8 8 8 29 29 9 9 30 30 2 2 17 17 2 2 16 16 11 11 31 31 4 4 13 13 13 13 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 3 3 10 10 10 10 10 10 13 13 13 13 4 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 21 22 7 21 22 8 23 24 8 23 24 2 27 28 2 27 28 4 4 1 27 28 1 27 28 16 17 16 17 16 13 18 9 25 26 9 25 26 9 25 26 9 11 9 11 9 11 8 12 8 12 8 12 7 12 7 12 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 4 18 4 18 19 33 19 33 12 32 12 32 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 66.8338 -54.8994 -172.9941 -163.1435 75.1233 -42.9715 -47.7965 -169.1394 73.7762 -178.6853 59.9718 -57.1126 70.5335 -48.3588 -169.0017 -159.5541 81.5535 -39.0894 -177.9366 0.2278 -125.0913 -0.6852 115.3984 57.1706 -178.4232 -62.3396 -0.28 179.3884 177.621 -2.7106 -0.0686 -0.1066 179.7769 -50.4934 -173.1877 70.1524 71.7559 -50.9385 -167.5984 -169.6286 67.677 -48.9829 15.1751 -166.3493 135.8992 -45.6252 -108.3208 70.1548 19.9084 -160.7669 142.4464 -38.2288 -100.109 79.2158 -2.1317 178.5328 179.4004 0.065 -178.7568 1.4059 -0.255 179.9077 -179.1859 0.909 0.1487 -179.7564 0.2298 -179.7503 -179.9332 0.0866 -0.1746 -179.9874 179.7298 -0.0831 0.2375 -179.6586 -179.4804 0.6236 179.5882 -1.9155 -0.7906 177.7057 -0.015 179.7977 179.9651 -0.2222 -179.9142 0.1039 -0.0424 179.9757 0.421 179.8964 -178.0672 1.4082 -0.3233 179.9771 179.6583 -0.0413 0.1331 179.8348 -179.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.855592 7.870107 8.477302 7.887924 6.723580 6.360655 6.242964 10.274435 9.738085 11.882994 11.655000 5.096123 0.000000 5.387423 4.703122 5.678341 5.288696 6.112305 6.207619 6.159473 6.655069 6.656808 5.457965 7.505730 7.511033 3.399927 8.269671 8.271929 3.896847 2.163759 3.451718 1.095770 2.182994 7.190030 5.886218 5.868402 7.210016 7.014255 5.278866 6.499004 5.425743 7.784236 7.794344 9.050929 9.057298 2.520265 4.365626 0.000000 6.723700 5.239718 5.633233 4.707204 7.178068 7.866326 7.450478 8.487613 8.327679 6.457116 9.541368 9.262543 3.892244 10.361766 10.233256 3.410783 3.458883 2.167946 2.183993 1.095157 8.198464 6.583711 7.691280 8.741672 8.112423 6.569357 7.287077 6.620780 9.867818 9.382913 11.236564 11.027334 4.367592 2.528942 2.490862 0.000000 0.7869986 0.1715040 0.1596364 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= 225 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10249 LenP2D= 33262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.848511706595 -836.830687535314 0.017824171281 -837.052823756180 -0.222136220866 -837.072969435237 -0.020145679057 -837.129121105370 -0.056151670132 -837.136167241005 -0.007046135635 -837.136682219330 -0.000514978326 -837.136768370966 -0.000086151636 -837.136777542082 -0.000009171116 -837.136848239797 -0.000070697715 -837.136848338859 -0.000000099062 -837.136848604316 -0.000000265457 -837.136848730760 -0.000000126443 -837.136848784367 -0.000000053607 -837.136848786233 -0.000000001866 -837.136848786374 -0.000000000141 -837.136848786373 0.000000000001 -837.136848786 17 8.334854568532e+02 -4.827698110813e+03 1.716128623867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10676747e+00 1.15271848e+00 -8.25714987e-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 7 7 7 7 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 0.002759596 -0.015758592 -0.009602169 0.005311799 0.027311712 -0.005967085 0.030766703 -0.043714862 -0.017914846 -0.038871814 0.013643344 0.029531514 -0.009663471 0.006420004 0.005358917 -0.014202252 0.003701420 0.000298889 -0.007901555 -0.001321908 0.010331084 -0.003768557 -0.001763363 -0.002828544 -0.002002621 -0.002168481 0.004413370 -0.005441645 0.011236572 0.003862891 0.000164479 -0.000048811 -0.003390748 0.002230123 0.001061814 0.002558044 -0.001344788 -0.008610584 0.000381723 0.006039183 0.003979289 -0.008299869 0.009199206 0.005205586 0.004714303 0.014502474 -0.001881592 -0.012396759 0.014998922 -0.012536756 -0.009508393 -0.002871231 -0.019384548 0.006323414 -0.011124240 0.013637551 0.005673758 -0.001180106 0.017729373 -0.002550244 0.001856994 -0.002186372 -0.003217192 0.002578161 0.001637806 -0.004742266 0.003327283 -0.004741078 0.000901923 -0.000558462 -0.002457416 -0.000377103 0.001227284 0.000217926 -0.001206075 -0.000512384 -0.004617608 -0.001285991 -0.003871050 0.004735546 0.002982543 0.005062663 -0.000823314 0.007087267 -0.001801724 -0.000753694 -0.005761811 0.000395208 -0.000389829 0.005479706 0.003276398 0.002080931 -0.003380557 0.004292752 0.002238787 0.001359336 0.002297944 0.002975727 -0.002036028 -0.003069855 -0.000283721 0.002487089 0.000772640 0.003299447 -0.001133994 -0.002874059 0.002329698 0.001853902 0.043714862 0.009806786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.147176841341 -837.147215493491 -0.000038652150 -837.147215450024 0.000000043467 -837.147215820763 -0.000000370739 -837.147215966022 -0.000000145259 -837.147215979535 -0.000000013512 -837.147215980230 -0.000000000696 -837.147215980381 -0.000000000151 -837.147215980348 0.000000000034 -837.147215980 9 8.329946882906e+02 -4.812675359203e+03 1.708890428310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.077179 -14.065197 -14.026620 -14.010904 -9.980601 -9.957010 -9.941456 -9.938317 -9.929954 -9.922373 -9.920011 -9.919559 -9.919475 -9.917478 -9.915675 -9.908476 -9.908076 -9.907612 -9.905908 -9.904821 -1.001952 -0.879629 -0.832444 -0.790679 -0.781428 -0.719283 -0.709139 -0.703853 -0.689214 -0.667969 -0.652643 -0.595993 -0.592093 -0.576211 -0.561415 -0.548018 -0.532362 -0.500981 -0.482886 -0.476074 -0.462722 -0.455288 -0.428667 -0.423224 -0.420771 -0.412773 -0.403384 -0.401877 -0.397803 -0.391414 -0.377972 -0.370965 -0.367841 -0.348657 -0.340686 -0.337381 -0.330736 -0.325352 -0.317177 -0.308675 -0.298029 -0.290865 -0.280565 -0.275978 -0.231008 -0.225670 -0.224834 -0.217810 -0.214164 -0.186305 -0.080976 -0.042705 -0.036286 -0.031580 -0.014625 0.060775 0.075303 0.083404 0.086725 0.088995 0.095835 0.096933 0.104992 0.109132 0.115912 0.117617 0.128101 0.129922 0.131219 0.141849 0.142970 0.147433 0.153466 0.155188 0.162391 0.170098 0.177018 0.184266 0.193989 0.198676 0.203901 0.211579 0.217067 0.223014 0.227530 0.231693 0.242340 0.251428 0.257697 0.263873 0.267949 0.273007 0.286060 0.291242 0.297696 0.305485 0.308677 0.319525 0.320896 0.325766 0.330112 0.336575 0.345391 0.349373 0.359691 0.363818 0.366888 0.368160 0.373371 0.378361 0.386516 0.389130 0.395366 0.402280 0.406929 0.411342 0.414031 0.418079 0.423842 0.424335 0.428852 0.431586 0.444459 0.456442 0.460275 0.464889 0.472485 0.491846 0.495997 0.501568 0.512057 0.525877 0.542297 0.554362 0.568838 0.580718 0.590489 0.598792 0.610021 0.615178 0.621702 0.628109 0.643720 0.647477 0.678340 0.679096 0.703887 0.705022 0.733694 0.756332 0.762805 0.773688 0.809255 0.832660 0.851449 0.871976 0.873603 0.903279 0.917694 0.922060 0.932694 0.945566 0.966271 0.975824 0.984295 0.989122 1.012934 1.020776 1.041269 1.069467 1.081769 1.085498 1.106250 1.119109 1.134765 1.152423 1.166223 1.182936 1.196481 1.212766 1.226565 1.237280 1.285756 1.291574 1.336210 1.368567 1.439026 1.448669 1.459379 1.470071 1.519517 1.579498 22.262951 22.325535 22.504040 22.533801 22.539681 22.564166 22.577719 22.580287 22.618429 22.645058 22.660731 22.671864 22.697888 22.706246 22.762492 22.789009 31.391796 31.502172 31.529364 31.544828 22.043585 22.048528 22.046174 22.048376 15.958291 15.953148 15.957198 15.951952 15.957972 15.955403 15.956486 15.955350 15.954292 15.954594 15.956557 15.954757 15.955721 15.956060 15.954692 15.956116 1.912095 1.789480 2.029468 1.589798 1.543645 1.500529 1.717991 1.652687 1.670378 1.611503 1.751161 1.551640 1.695810 1.579318 1.629332 1.378760 1.476373 1.486050 1.290621 1.560598 1.199213 1.186531 1.098278 1.214937 1.385648 1.330829 1.283311 1.276894 1.316589 1.329130 1.174393 1.342859 1.276797 1.219392 1.210627 1.423599 1.364673 1.431591 1.178613 1.050264 1.444947 1.464049 1.465469 1.880077 1.361520 1.220751 2.126657 1.195704 1.460305 1.691204 1.837629 1.357036 1.429509 1.600737 1.825824 1.289465 2.017519 1.439687 1.448719 1.502454 1.690246 1.309580 1.642304 1.532578 1.235746 1.387611 1.309854 1.291510 1.176099 1.238497 1.483932 1.256673 1.199715 1.290728 1.591483 1.524332 1.377658 1.567868 1.316765 1.266776 1.503683 1.658769 1.759189 1.508460 1.426125 1.685635 1.207486 1.541176 1.488240 1.506733 1.442442 1.402736 1.813487 1.634893 1.464531 1.486710 1.671082 1.677620 1.719246 1.609000 1.473748 1.885793 1.641634 1.677925 1.912864 1.722890 1.818418 1.935492 2.031289 1.905455 1.658483 1.914765 1.815605 2.036370 1.645409 1.947693 2.212722 1.808018 2.087988 2.059451 1.826899 2.285916 2.280620 1.809230 2.105425 2.002299 1.914334 1.718022 1.863262 2.138660 2.062071 1.828944 1.903123 2.164808 2.044850 2.080426 2.131558 2.121910 2.579226 2.053802 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15935 0.83091 0.82713 0.74466 0.94031 1.16193 0.92407 0.11112 0.34200 0.06532 1.15933 0.83076 0.83838 0.73790 1.03167 0.93721 1.06892 0.22266 0.07815 0.30930 1.16042 0.82961 0.94335 0.85935 0.86763 0.99803 0.85216 0.13585 0.21357 0.19911 1.16006 0.82992 0.91397 0.81203 0.92471 0.99240 0.91159 0.15739 0.16700 0.23821 1.17432 0.81420 0.72979 0.64483 0.91473 0.89366 0.82679 0.15922 0.14728 0.08820 1.17429 0.81414 0.72796 0.68054 0.85870 0.92801 0.86190 0.10786 0.18633 0.13848 1.17424 0.81414 0.72296 0.65945 0.90025 0.89042 0.89467 0.15651 0.15188 0.17168 1.17437 0.81386 0.75291 0.42028 0.86167 0.80963 0.91800 -0.00049 0.12787 -0.14881 1.17439 0.81385 0.75281 0.42728 0.86970 0.80868 0.90307 0.00115 0.11654 -0.13693 1.17432 0.81422 0.74062 0.64584 0.77689 0.95568 0.88896 0.05296 0.19294 0.12158 1.17437 0.81406 0.75051 0.54770 0.87424 0.81169 0.93203 0.09298 0.18799 0.19254 1.17438 0.81403 0.75170 0.55009 0.87169 0.80733 0.93545 0.09798 0.18948 0.19672 1.17430 0.81400 0.76452 0.30479 0.86013 0.89820 0.85220 0.00888 -0.10980 0.11319 1.17441 0.81416 0.75421 0.52662 0.87569 0.80801 0.92248 0.12435 0.19942 0.04874 1.17441 0.81415 0.75471 0.52676 0.88363 0.80837 0.91329 0.17089 0.21419 -0.01776 1.17435 0.81389 0.76849 0.40207 0.89761 0.84826 0.85911 0.08057 0.03227 0.17064 1.17435 0.81414 0.75232 0.51340 0.90039 0.88794 0.83591 0.16205 0.04056 0.22248 1.17439 0.81411 0.75531 0.53244 0.87753 0.91590 0.81768 0.16643 0.02253 0.20162 1.17443 0.81415 0.75684 0.53392 0.85512 0.93923 0.80082 0.04246 0.13178 0.15360 1.17441 0.81420 0.75458 0.52785 0.87090 0.91900 0.81426 0.12414 0.04073 0.17885 0.51150 0.28245 0.51531 0.24185 0.51453 0.25269 0.50871 0.28763 0.51140 0.27132 0.50936 0.25162 0.50891 0.25378 0.51398 0.25577 0.51658 0.25300 0.51624 0.24977 0.51614 0.25540 0.51611 0.25561 0.51156 0.22432 0.51143 0.23466 0.51505 0.25718 0.51508 0.25420 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 N N N N 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 -0.106804 -0.214278 -0.059083 -0.107292 -0.393029 -0.478213 -0.536184 0.270701 0.269454 -0.364010 -0.378098 -0.388864 0.319595 -0.248079 -0.242647 -0.047269 -0.303545 -0.277953 -0.202342 -0.218927 0.206044 0.242837 0.232788 0.203661 0.217285 0.239016 0.237312 0.230253 0.230416 0.233988 0.228460 0.228277 0.264122 0.253918 0.227765 0.230724 0.00000 1.04054206e+00 1.17440031e+00 -6.60464399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6448 2.9850 -1.6787 4.3271 -119.0083 -125.4823 -108.3064 -13.5061 0.1565 5.3219 -1.4093 -7.8833 9.2926 -13.5061 0.1565 5.3219 37.7636 128.2382 37.5627 42.5572 112.8040 38.6082 23.4146 27.2339 6.8367 -19.6812 -6798.3361 -1588.0283 -966.0005 -481.3475 484.9521 -681.0678 83.0450 600.4549 27.7172 -1486.2806 -1242.4114 -418.3690 51.1349 243.0753 -142.2360 0 -837.147216 9.179E-9 2.995E-5 -1.0477871,-5.86105,6.908837,-10.0414673,0.116339,3.9566771 C01 [X(C16H16N4)] 1.0405421 1.1744003 -0.6604644 @ -0.000037800 0.000067254 0.000064336 0.000024152 -0.000018703 -0.000025947 0.000150165 -0.000028889 -0.000068290 -0.000102247 0.000024599 0.000105403 0.000018891 -0.000035043 0.000012921 0.000039009 -0.000010119 -0.000047962 -0.000000067 0.000010144 -0.000003150 -0.000017132 -0.000008140 0.000001364 0.000011925 0.000020077 -0.000000173 -0.000057955 -0.000058514 -0.000014607 0.000006096 -0.000002267 -0.000012790 0.000005051 0.000002365 -0.000010338 0.000019357 0.000019985 0.000074153 -0.000012723 -0.000003395 -0.000015738 -0.000008787 0.000002862 0.000002198 -0.000025056 0.000048746 -0.000046366 0.000027241 -0.000015083 0.000001465 -0.000020309 -0.000036191 -0.000003015 -0.000039636 -0.000011669 0.000026325 0.000024798 0.000026135 -0.000016154 -0.000003092 0.000011858 0.000010908 0.000002919 0.000001650 0.000010785 -0.000007001 0.000002080 -0.000004103 -0.000005021 -0.000003918 0.000006696 0.000004040 0.000006512 0.000004243 0.000001054 0.000001361 -0.000009440 0.000014078 -0.000006593 -0.000006794 0.000007522 -0.000003241 -0.000017231 -0.000004643 -0.000004098 -0.000000275 0.000000434 0.000007286 -0.000007656 -0.000007029 -0.000003821 -0.000005487 -0.000006230 0.000001348 -0.000008496 -0.000007044 -0.000002824 0.000001271 0.000006535 0.000011929 0.000007445 0.000000744 -0.000006681 -0.000012365 -0.000002241 -0.000007004 0.000006864 248.19799999999987 AuxInfo=1/0/N:15,14,20,19,12,11,18,17,7,5,6,10,9,8,16,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36NNN2N2CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s8;s9;s2;s11;s12s14;s4s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000237541 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19799999999987 0 1 AuxInfo=1/0/N:15,14,20,19,12,11,18,17,7,5,6,10,9,8,16,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36NNN2N2CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s8;s9;s2;s11;s12s14;s4s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14637.inp" -scrdir="/scratch/" chk=000237541-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237541 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 14 14 14 14 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 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000209 0.000065 0.073976 0.026131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.555397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.6429887860 232 544 232 70 70 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 36 36 36 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 0 248.19799999999987 AuxInfo=1/0/N:15,14,20,19,12,11,18,17,7,5,6,10,9,8,16,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36NNN2N2CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s8;s9;s2;s11;s12s14;s4s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423645 0.000000 3.561477 1.429403 0.000000 4.536206 2.237875 1.337258 0.000000 1.483461 3.048660 3.779203 4.702618 0.000000 1.479377 3.719370 4.865103 5.914363 2.462138 0.000000 2.459704 4.251325 5.100496 5.823641 1.538145 2.984998 0.000000 2.496187 4.898791 6.048514 7.003807 2.856492 1.525623 2.555230 0.000000 2.850130 5.111218 6.147446 6.977552 2.533789 2.568395 1.522921 1.420471 0.000000 1.467837 1.465421 2.499672 3.612736 2.479770 2.452346 3.785147 3.812356 4.307423 0.000000 3.795710 6.145693 7.338420 8.311538 4.260593 2.537050 3.852293 1.416885 2.452292 4.976841 0.000000 4.263249 6.483700 7.505091 8.273859 3.839884 3.857829 2.554925 2.445655 1.418205 5.723979 2.807568 0.000000 3.134386 1.385722 2.308594 2.319051 3.783415 4.402071 4.614615 5.383794 5.483424 2.588179 6.586533 6.751695 0.000000 4.948145 7.324568 8.504519 9.421244 5.147339 3.845213 4.368228 2.460928 2.845381 6.243570 1.410450 2.442211 7.671410 0.000000 5.136099 7.469675 8.577178 9.404194 4.977282 4.363448 3.858548 2.838418 2.465032 6.558003 2.441455 1.410545 7.743152 1.415120 0.000000 4.367487 2.225802 2.232223 1.412453 4.728887 5.722953 5.594209 6.699012 6.661367 3.674613 7.955033 7.897703 1.433729 9.010872 8.985128 0.000000 3.431474 2.576775 3.709086 3.664729 4.253241 4.441311 4.691774 5.193104 5.316816 3.316490 6.243346 6.449278 1.415734 7.229694 7.319996 2.491660 0.000000 5.530965 3.578458 3.617277 2.563594 5.875003 6.849102 6.511945 7.699440 7.575623 4.983349 8.911766 8.704626 2.479057 9.883758 9.790014 1.416284 2.909936 0.000000 4.791896 3.757026 4.629437 4.193580 5.468028 5.794242 5.729844 6.411364 6.405118 4.686015 7.408115 7.400679 2.399565 8.280353 8.276792 2.801495 1.406930 2.474436 0.000000 5.680512 4.146078 4.598559 3.774990 6.167329 6.855584 6.551111 7.553505 7.443540 5.367757 8.650359 8.464009 2.797555 9.537510 9.452641 2.410384 2.483602 1.405703 1.432281 0.000000 2.156072 3.686373 4.177470 5.254150 1.118575 2.706283 2.193194 3.098502 2.893505 2.892844 4.378278 4.095544 4.657291 5.253609 5.136970 5.522135 5.259732 6.757058 6.515671 7.167321 0.000000 2.112765 2.632985 3.077352 3.852098 1.103641 3.400313 2.181955 3.914994 3.482486 2.605998 5.329056 4.703325 3.312666 6.195269 5.934028 3.984344 4.023388 5.121132 5.116230 5.582852 1.792438 0.000000 2.111169 3.896375 5.159578 6.132783 3.399710 1.107732 3.878433 2.165320 3.365318 2.693656 2.739048 4.541504 4.404473 4.107159 4.845642 5.796150 4.238617 6.839522 5.554925 6.713987 3.757205 4.211203 0.000000 2.160483 4.149247 5.080323 6.271806 2.864752 1.122607 3.613979 2.157191 3.201898 2.724321 2.889074 4.407421 5.080226 4.194428 4.813904 6.308149 5.332503 7.542147 6.721770 7.696578 2.659989 3.793837 1.787766 0.000000 3.420314 5.013915 5.646321 6.329836 2.179832 3.932653 1.106770 3.389057 2.169954 4.631968 4.567502 2.734241 5.421874 4.864194 4.112174 6.230101 5.608815 7.120876 6.561165 7.251035 2.472395 2.572402 4.900847 4.380641 0.000000 2.772262 4.161972 5.082860 5.579229 2.160112 3.507070 1.107634 3.139768 2.160713 4.008287 4.379408 2.988550 4.185418 4.843377 4.276687 5.121077 4.059683 5.849848 4.920354 5.743035 3.087938 2.428932 4.186687 4.338782 1.780453 0.000000 2.179484 2.057395 2.461116 3.766751 2.736048 2.954239 4.221649 4.311793 4.789539 1.114422 5.449255 6.192607 3.401907 6.716086 7.032968 4.213907 4.338647 5.606343 5.664318 6.192139 2.731305 2.800343 3.363752 2.803659 4.891321 4.645230 0.000000 2.094045 2.112565 3.193703 4.201541 3.404735 2.530278 4.550328 4.002780 4.786487 1.107114 4.939453 6.169135 2.942726 6.289671 6.814752 4.113909 3.402955 5.324148 4.758404 5.561915 3.786946 3.668479 2.309932 2.783296 5.491530 4.728575 1.800247 0.000000 4.149147 6.354450 7.560440 8.579136 4.874926 2.723378 4.730022 2.176889 3.444371 5.091347 1.097768 3.905336 6.841214 2.173574 3.435506 8.241184 6.499404 9.226448 7.694792 8.964395 4.937994 5.927212 2.579825 2.880185 5.511592 5.241232 5.530534 4.830856 0.000000 4.890024 6.925541 7.844481 8.512250 4.203570 4.738441 2.747317 3.436804 2.173520 6.335981 3.904916 1.097358 7.121430 3.436697 2.174942 8.141261 6.848276 8.866503 7.682438 8.641710 4.481584 4.890878 5.479983 5.292845 2.551044 3.033699 6.780452 6.903489 5.002681 0.000000 5.921762 8.277166 9.480844 10.413883 6.206921 4.714018 5.463760 3.451394 3.940918 7.149439 2.177422 3.438034 8.613688 1.095553 2.183536 9.981646 8.110070 10.838010 9.133960 10.436161 6.269597 7.265657 4.824344 4.970013 5.940381 5.916810 7.609676 7.086981 2.502848 4.345771 0.000000 6.200893 8.505984 9.597465 10.387499 5.955085 5.459086 4.731892 3.934077 3.454950 7.634958 3.437101 2.177779 8.728820 2.182882 1.095676 9.941779 8.255097 10.687323 9.130598 10.300025 6.094643 6.866829 5.920916 5.885187 4.823637 5.081145 8.103634 7.905143 4.343890 2.505561 2.519953 0.000000 3.000294 2.946952 4.285295 4.512510 4.015650 3.718453 4.300376 4.367147 4.635550 3.188262 5.295854 5.731392 2.194555 6.276907 6.466628 3.485938 1.092789 4.002375 2.191781 3.481640 5.009795 4.076228 3.393840 4.698000 5.319976 3.736746 4.294779 3.115819 5.518563 6.246210 7.110755 7.409402 0.000000 6.478833 4.409944 4.139922 2.884202 6.706531 7.838186 7.373378 8.702561 8.522741 5.860498 9.946470 9.639307 3.472166 10.911994 10.771895 2.186211 4.003750 1.093859 3.476411 2.192134 7.528917 5.855592 7.870107 8.477301 7.887924 6.723580 6.360654 6.242964 10.274434 9.738085 11.882994 11.654999 5.096122 0.000000 5.387423 4.703122 5.678341 5.288696 6.112305 6.207619 6.159472 6.655069 6.656808 5.457965 7.505730 7.511033 3.399927 8.269671 8.271929 3.896848 2.163759 3.451719 1.095770 2.182994 7.190030 5.886218 5.868402 7.210016 7.014255 5.278867 6.499004 5.425743 7.784236 7.794344 9.050929 9.057297 2.520265 4.365626 0.000000 6.723700 5.239718 5.633234 4.707204 7.178069 7.866326 7.450477 8.487614 8.327679 6.457116 9.541367 9.262543 3.892244 10.361766 10.233256 3.410783 3.458883 2.167947 2.183993 1.095158 8.198464 6.583712 7.691280 8.741672 8.112424 6.569357 7.287077 6.620780 9.867818 9.382913 11.236564 11.027333 4.367592 2.528942 2.490862 0.000000 C16H16N4 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 0 248.19799999999987 AuxInfo=1/0/N:15,14,20,19,12,11,18,17,7,5,6,10,9,8,16,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:36NNN2N2CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s1;s1;s5;s6;s7s8;s1s2;s8;s9;s2;s11;s12s14;s4s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s10;s10;s11;s12;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7869986 0.1715039 0.1596364 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= 11628 NPrTT= 59808 LenC2= 10249 LenP2D= 33262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.868958806102 -836.820540797095 0.048418009007 -837.070692268712 -0.250151471617 -837.072162374546 -0.001470105834 -837.123421285746 -0.051258911200 -837.146151727535 -0.022730441788 -837.146991576410 -0.000839848875 -837.147185727740 -0.000194151330 -837.147207537797 -0.000021810058 -837.147226178163 -0.000018640366 -837.147225817397 0.000000360767 -837.147226556977 -0.000000739581 -837.147226591798 -0.000000034820 -837.147226651247 -0.000000059449 -837.147226656094 -0.000000004848 -837.147226656396 -0.000000000302 -837.147226656456 -0.000000000060 -837.147226656462 -0.000000000005 -837.147226656 18 8.329946274591e+02 -4.812675310389e+03 1.708890467488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605176. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.09D+02 1.34D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.65D+02 3.00D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 8.09D-01 9.98D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.92D-04 1.41D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.15D-08 2.89D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.49D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.73D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.589 6.059 179.963 -24.066 1.577 150.428 411.027 17.970 381.438 -72.574 -2.490 300.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2860.700S Tue Jan 9 23:28:58 2018 -14.07718 -14.06520 -14.02662 -14.01092 -9.98061 -9.95701 -9.94146 -9.93832 -9.92996 -9.92237 -9.92001 -9.91956 -9.91946 -9.91748 -9.91568 -9.90846 -9.90807 -9.90761 -9.90591 -9.90483 -1.00195 -0.87963 -0.83245 -0.79068 -0.78143 -0.71929 -0.70914 -0.70385 -0.68921 -0.66797 -0.65264 -0.59599 -0.59209 -0.57621 -0.56141 -0.54801 -0.53236 -0.50098 -0.48289 -0.47607 -0.46273 -0.45529 -0.42867 -0.42323 -0.42077 -0.41277 -0.40338 -0.40188 -0.39780 -0.39141 -0.37797 -0.37097 -0.36784 -0.34866 -0.34068 -0.33738 -0.33074 -0.32535 -0.31718 -0.30867 -0.29803 -0.29086 -0.28056 -0.27598 -0.23101 -0.22567 -0.22483 -0.21780 -0.21416 -0.18631 -0.08097 -0.04270 -0.03628 -0.03158 -0.01463 0.06077 0.07531 0.08341 0.08672 0.08900 0.09584 0.09693 0.10499 0.10913 0.11591 0.11762 0.12810 0.12992 0.13122 0.14186 0.14297 0.14743 0.15346 0.15519 0.16240 0.17011 0.17703 0.18426 0.19399 0.19867 0.20390 0.21159 0.21707 0.22302 0.22753 0.23170 0.24239 0.25143 0.25773 0.26390 0.26796 0.27304 0.28607 0.29125 0.29773 0.30547 0.30866 0.31951 0.32090 0.32576 0.33014 0.33660 0.34539 0.34937 0.35969 0.36380 0.36689 0.36818 0.37338 0.37835 0.38649 0.38913 0.39534 0.40230 0.40696 0.41135 0.41403 0.41809 0.42386 0.42435 0.42889 0.43159 0.44448 0.45642 0.46030 0.46489 0.47248 0.49183 0.49600 0.50158 0.51204 0.52589 0.54230 0.55436 0.56883 0.58071 0.59048 0.59873 0.61003 0.61516 0.62171 0.62811 0.64373 0.64748 0.67833 0.67911 0.70387 0.70504 0.73371 0.75633 0.76279 0.77368 0.80922 0.83266 0.85144 0.87197 0.87361 0.90328 0.91770 0.92206 0.93270 0.94558 0.96626 0.97585 0.98428 0.98912 1.01292 1.02076 1.04128 1.06949 1.08177 1.08551 1.10624 1.11909 1.13477 1.15241 1.16622 1.18294 1.19648 1.21277 1.22659 1.23726 1.28577 1.29161 1.33622 1.36857 1.43903 1.44867 1.45938 1.47006 1.51949 1.57947 22.26295 22.32554 22.50404 22.53380 22.53968 22.56417 22.57772 22.58028 22.61843 22.64506 22.66073 22.67186 22.69789 22.70625 22.76249 22.78902 31.39179 31.50217 31.52935 31.54482 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 N N N N 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 -0.106927 -0.214209 -0.059090 -0.107254 -0.393045 -0.478202 -0.536034 0.271185 0.269009 -0.364139 -0.378062 -0.388875 0.319661 -0.248121 -0.242691 -0.047188 -0.303691 -0.277980 -0.202375 -0.218977 0.206047 0.242819 0.232777 0.203674 0.217274 0.238991 0.237366 0.230262 0.230416 0.233988 0.228481 0.228305 0.264189 0.253899 0.227783 0.230736 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 N N N N C C C C C C C C C C C C C C C C -0.106927 -0.214209 -0.059090 -0.107254 0.055821 -0.041751 -0.079769 0.271185 0.269009 0.103489 -0.147646 -0.154888 0.319661 -0.019640 -0.014387 -0.047188 -0.039502 -0.024081 0.025408 0.011759 0.00000 1.31938276e+00 8.82012344e-01 -6.16264602e-01 2.41589275e+02 6.05926471e+00 1.79963042e+02 -2.40663936e+01 1.57688392e+00 1.50427542e+02 -9.2137 -3.6403 0.0005 0.0007 0.0010 4.5331 20.3360 29.0862 41.0526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7703 28.9696 40.9841 83.2669 118.9826 151.8808 179.5401 215.1783 219.1616 256.2146 274.9477 296.6445 327.2406 362.5371 427.7857 430.1006 443.6714 460.3568 487.9917 506.1692 524.1111 569.5500 580.4175 615.8802 628.4014 641.0817 711.9886 726.3699 745.2888 749.5382 756.1130 765.8147 781.5316 789.7690 840.7814 861.8953 868.9097 888.2371 901.2627 927.5570 941.5844 949.6154 984.6031 986.4485 991.4456 1001.9693 1007.6273 1033.4016 1045.7616 1077.2835 1084.3859 1097.2242 1127.2467 1136.9083 1160.7384 1166.8112 1174.6188 1194.1019 1200.4864 1206.9609 1216.1703 1226.5415 1235.2517 1268.8778 1281.3457 1288.4839 1301.0217 1332.9289 1345.8250 1364.6279 1379.8777 1387.7205 1403.9088 1413.3469 1442.4564 1444.8213 1447.9429 1460.1068 1470.8575 1478.5806 1483.7672 1491.6848 1587.2940 1594.9414 1617.2968 1622.6292 2821.1389 2875.8061 2918.8542 2982.5805 2996.9013 3013.1938 3038.3804 3058.0568 3110.6227 3116.8556 3136.1116 3137.7076 3153.6540 3159.9904 3174.9253 3182.1147 5.3815 4.4131 4.9054 4.0145 3.3217 3.6156 3.3349 5.7159 5.7850 2.4804 2.1951 6.6465 2.1803 4.4104 2.9437 2.6148 4.2184 3.7554 5.1295 3.7793 6.6434 3.9616 4.1706 6.3357 5.8250 3.9538 3.4495 4.3440 4.5007 1.3139 3.6965 1.4724 5.3979 2.3997 3.7414 1.4248 1.3219 4.8726 6.1739 2.4407 1.3819 1.3691 1.3114 1.3237 1.7507 2.1066 2.4254 2.4106 2.0676 2.2201 4.0411 2.5694 1.6336 1.8033 1.4372 1.9428 1.1080 1.2030 2.1553 3.0727 2.9784 2.3773 1.4719 1.4752 1.4893 1.3839 1.4331 1.6565 1.5494 2.1297 2.0102 3.2464 1.6813 2.6142 2.2947 4.0969 1.1447 1.1447 1.3306 1.2230 1.8074 2.3304 7.2116 6.7788 6.4750 7.6443 1.0710 1.0712 1.0653 1.0608 1.0859 1.0943 1.0996 1.0902 1.0873 1.0887 1.0864 1.0927 1.0910 1.1005 1.0962 1.0983 0.0012 0.0022 0.0049 0.0164 0.0277 0.0491 0.0633 0.1559 0.1637 0.0959 0.0978 0.3446 0.1376 0.3415 0.3174 0.2850 0.4892 0.4689 0.7197 0.5705 1.0752 0.7572 0.8278 1.4159 1.3553 0.9574 1.0303 1.3504 1.4729 0.4349 1.2451 0.5088 1.9425 0.8819 1.5583 0.6236 0.5880 2.2650 2.9547 1.2372 0.7218 0.7274 0.7490 0.7589 1.0139 1.2461 1.4509 1.5168 1.3322 1.5180 2.7998 1.8226 1.2230 1.3733 1.1409 1.5584 0.9007 1.0106 1.8301 2.6373 2.5955 2.1071 1.3232 1.3994 1.4407 1.3537 1.4292 1.7340 1.6534 2.3366 2.2551 3.6834 1.9524 3.0768 2.8130 5.0389 1.4139 1.4378 1.6961 1.5753 2.3445 3.0552 10.7053 10.1599 9.9787 11.8584 5.0222 5.2194 5.3476 5.5598 5.7460 5.8540 5.9811 6.0067 6.1987 6.2315 6.2956 6.3383 6.3928 6.4744 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