Gaussian 09 GINC-KIMIK2035 CBGUSER 000240735 EM64L-G09RevD.01 22-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 226.17259999999987 0 1 AuxInfo=1/0/N:18,17,11,9,10,7,8,14,16,6,13,15,12,4,5,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37NN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s7;s8;s9s10;s1s3;s12;s2s13;s4s5s13;s3s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s4;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15529.inp" -scrdir="/scratch/" chk=000240735.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 000240735 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 16 17 17 17 18 18 18 2 6 12 14 12 16 15 17 31 15 16 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 13 14 15 30 32 18 33 34 35 36 37 1.3757 1.4948 1.3956 1.3513 1.3792 1.3541 1.3717 1.4895 1.0125 1.3805 1.3748 1.5411 1.5411 1.1266 1.5336 1.106 1.1092 1.5336 1.1092 1.106 1.5352 1.1073 1.1066 1.5352 1.1066 1.1073 1.1075 1.1058 1.4419 1.435 1.4272 1.0769 1.1035 1.5222 1.1166 1.1168 1.0973 1.0972 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 12 15 15 17 15 1 1 1 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 1 1 3 12 12 14 2 2 13 4 4 5 3 3 5 4 4 4 18 18 33 17 17 17 35 35 36 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 12 12 14 16 17 31 31 16 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 3 13 13 14 15 15 13 30 30 5 13 13 5 32 32 18 33 34 33 34 34 35 36 37 36 37 37 122.6024 110.417 126.9806 108.1309 113.5991 121.6442 119.9903 118.3655 118.4205 109.915 109.9138 106.0983 111.3589 109.7088 109.7088 109.8681 110.3251 109.9831 110.4611 110.1972 105.9424 109.8684 109.9828 110.3248 110.1973 110.4609 105.9428 111.3615 109.9726 109.5726 109.9067 109.9284 105.9556 111.3617 109.5725 109.9725 109.9284 109.9068 105.9556 111.3717 109.6638 109.941 109.6637 109.9409 106.1225 129.131 106.356 124.513 105.0522 116.3669 138.5809 110.0439 122.4792 127.4769 118.9684 121.4883 119.5434 127.5571 117.0473 115.3956 110.2298 108.9939 109.0025 111.2068 111.1959 106.094 112.3371 112.3614 110.3431 107.8474 106.8214 106.8221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 16 16 12 12 17 17 31 31 15 15 15 31 31 31 16 16 15 15 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 3 3 12 12 15 15 12 12 14 14 4 4 4 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 2 2 6 6 6 6 6 6 12 12 12 12 14 14 12 12 16 16 15 15 15 15 17 17 17 17 17 17 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 7 8 19 7 8 19 3 13 3 13 13 30 1 13 5 32 5 13 5 13 18 33 34 18 33 34 4 13 3 32 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 14 15 14 15 2 30 2 30 4 5 4 5 35 36 37 35 36 37 35 36 37 -179.9963 -0.0012 61.4464 -61.4592 179.9939 -118.5479 118.5465 -0.0004 -179.9986 0.0021 -0.0038 179.997 -0.0003 -179.9996 179.9982 -0.0027 0.0127 179.9872 -0.0127 179.99 -179.9317 0.0709 179.1566 -58.5292 56.8503 -0.9231 121.3911 -123.2294 -179.982 0.0154 -0.0196 -179.9945 -179.6967 58.2825 -58.2284 -57.646 -179.6669 63.8222 64.0043 -58.0166 -174.5274 179.6969 58.2285 -58.2825 57.6456 -63.8228 179.6662 -64.0048 174.5268 58.0159 56.108 -65.9749 177.9444 178.0479 55.965 -60.1157 -65.232 172.6851 56.6044 -56.107 -177.9433 65.9761 65.2329 -56.6034 -172.6839 -178.0466 60.1171 -55.9635 -55.4458 66.1255 -177.5573 66.6752 -171.7534 -55.4362 -177.0756 -55.5043 60.8129 55.4453 -66.1261 177.5568 177.075 55.5036 -60.8135 -66.6758 171.7528 55.4356 -0.0022 179.9997 179.9985 0.0005 0.0015 -179.9992 179.9989 -0.0018 179.9904 -0.0069 -0.0068 179.9959 -60.8664 60.9581 -179.9457 178.1329 -60.0426 59.0536 60.138 -178.0375 -58.9414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9298 LenP2D= 29983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.37D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00463 0.00473 0.00492 0.00505 0.00580 0.01088 0.01132 0.01658 0.01684 0.01717 0.01782 0.01842 0.01860 0.01879 0.01901 0.01933 0.02066 0.02114 0.02171 0.03665 0.03843 0.03916 0.04301 0.04337 0.04707 0.04769 0.04821 0.05392 0.05447 0.05484 0.05500 0.05505 0.05706 0.05887 0.06562 0.07969 0.08007 0.08011 0.08106 0.08107 0.08152 0.08588 0.09009 0.11961 0.12015 0.12609 0.13570 0.14201 0.15929 0.16000 0.16000 0.16000 0.16020 0.16062 0.17389 0.21053 0.21478 0.21899 0.22869 0.24168 0.24634 0.24960 0.25000 0.25179 0.27141 0.27235 0.27832 0.28497 0.28728 0.29241 0.29612 0.30575 0.31137 0.31895 0.31918 0.32092 0.32683 0.32772 0.32875 0.32883 0.32896 0.32963 0.32982 0.33026 0.33038 0.33062 0.33304 0.33480 0.33805 0.33945 0.33991 0.35591 0.36384 0.39234 0.40195 0.42898 0.45090 0.45565 0.47551 0.49272 0.50456 0.50870 0.53190 0.53658 RFO step: Lambda=-3.47348092D-06. 1 2 3 0.00164883 0.00000178 0.00000000 0.00000124 0.00000030 0.00000030 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 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.64149 2.79280 2.61387 2.57650 2.59117 2.56990 2.59190 2.78877 1.92792 2.59747 2.59474 2.92609 2.92606 2.09303 2.92428 2.09095 2.09209 2.92433 2.09209 2.09094 2.92419 2.09759 2.09148 2.92420 2.09147 2.09759 2.09673 2.09213 2.70582 2.70970 2.71710 2.05846 2.06835 2.90443 2.09027 2.08977 2.09054 2.09080 2.08528 2.11041 1.94598 2.22680 1.84423 1.95771 2.14876 2.06798 2.06645 2.06364 1.93345 1.93370 1.82659 1.94399 1.91121 1.91122 1.93453 1.91179 1.89148 1.92877 1.92093 1.87501 1.93443 1.89158 1.91177 1.92099 1.92873 1.87502 1.94471 1.90960 1.91199 1.90512 1.92702 1.86356 1.94473 1.91205 1.90955 1.92706 1.90503 1.86357 1.93554 1.90676 1.92304 1.90673 1.92305 1.86733 2.21756 1.86233 2.20330 1.83195 2.01704 2.43420 1.94029 2.06855 2.27435 2.05796 2.13934 2.08589 2.23879 2.03049 2.01390 1.92498 1.90599 1.90415 1.93612 1.93655 1.85444 1.94440 1.94516 1.91962 1.89390 1.87945 1.87889 -3.14058 0.00037 1.08281 -1.08383 3.14101 -2.05803 2.05852 0.00017 3.14150 -0.00037 -0.00079 3.14052 -0.00023 3.14151 3.14154 0.00028 -0.00037 -3.14139 -0.00072 3.14158 -3.14023 0.00208 3.12346 -1.02780 0.99219 -0.02022 2.11171 -2.15149 -3.14021 0.00069 -0.00011 3.14091 -3.13314 1.01724 -1.02344 -0.97240 -3.10521 1.13730 1.14417 -0.98864 -3.02932 3.13302 1.02325 -1.01749 0.97242 -1.13735 3.10510 -1.14414 3.02928 0.98854 0.97164 -1.13666 3.10915 3.09452 0.98622 -1.05116 -1.12054 3.05435 1.01697 -0.97177 -3.10938 1.13640 1.12051 -1.01711 -3.05451 -3.09452 1.05105 -0.98635 -0.97115 1.13146 -3.10506 1.13977 -3.04080 -0.99413 -3.09998 -0.99737 1.04929 0.97125 -1.13138 3.10515 3.10020 0.99757 -1.04908 -1.13957 3.04099 0.99433 0.00022 -3.14107 3.14153 0.00025 0.00001 3.14144 3.14117 -0.00059 3.14013 -0.00074 -0.00101 3.14131 -1.05927 1.05889 3.14129 3.10985 -1.05517 1.02723 1.05277 -3.11225 -1.02985 0.00067 0.00027 -0.00027 -0.00011 -0.00002 -0.00022 0.00012 -0.00001 -0.00015 -0.00039 -0.00012 0.00002 0.00002 0.00006 -0.00001 0.00002 -0.00005 0.00000 -0.00006 0.00002 -0.00005 -0.00006 0.00004 -0.00005 0.00004 -0.00006 -0.00006 -0.00001 0.00050 -0.00021 -0.00015 -0.00005 0.00002 0.00005 0.00010 0.00008 -0.00014 -0.00012 -0.00006 0.00008 -0.00035 0.00026 0.00028 -0.00016 -0.00006 0.00007 0.00000 -0.00003 0.00003 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00004 0.00009 0.00011 -0.00019 0.00010 0.00007 -0.00017 -0.00014 0.00014 -0.00001 0.00011 -0.00009 -0.00001 0.00033 -0.00024 -0.00008 0.00008 -0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 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0.00025 0.00015 -0.00026 0.00005 -0.00066 0.00043 0.00017 0.00024 0.00006 -0.00027 -0.00067 0.00018 0.00000 0.00018 0.00000 0.00018 -0.00057 0.00012 0.00048 -0.00060 0.00015 0.00036 -0.00051 -0.00023 0.00006 0.00017 0.00046 -0.00045 0.00000 0.00107 -0.00102 -0.00005 0.00031 0.00008 -0.00021 -0.00008 -0.00010 -0.00001 0.00007 0.00022 0.00001 -0.00003 -0.00010 -0.00019 -0.00016 -0.00065 0.00034 -0.00084 -0.00027 0.00092 -0.00027 0.00031 0.00032 0.00052 -0.00022 -0.00001 0.00052 0.00035 -0.00001 -0.00025 0.00057 -0.00083 -0.00007 0.00011 -0.00013 0.00005 -0.00290 -0.00275 -0.00284 -0.00284 -0.00269 -0.00277 0.00051 0.00033 -0.00063 0.00075 -0.00159 -0.00213 -0.00139 0.00010 -0.00044 0.00030 -0.00146 -0.00200 -0.00126 0.00155 0.00132 0.00207 -0.00009 -0.00032 0.00043 0.00147 0.00124 0.00199 -0.00046 -0.00057 -0.00001 -0.00008 -0.00019 0.00038 -0.00057 -0.00069 -0.00012 0.00045 -0.00002 0.00054 0.00058 0.00011 0.00068 0.00008 -0.00039 0.00018 0.00097 0.00108 0.00050 0.00138 0.00149 0.00091 0.00045 0.00056 -0.00002 -0.00096 -0.00108 -0.00050 -0.00042 -0.00053 0.00005 -0.00136 -0.00147 -0.00089 -0.00018 -0.00016 0.00002 0.00004 -0.00022 -0.00003 -0.00025 -0.00005 -0.00026 -0.00008 -0.00023 -0.00005 -0.00018 -0.00002 -0.00011 -0.00043 -0.00027 -0.00036 -0.00031 -0.00014 -0.00023 2.64321 2.79333 2.61330 2.57644 2.59131 2.56965 2.59209 2.78859 1.92759 2.59670 2.59433 2.92618 2.92615 2.09337 2.92420 2.09097 2.09192 2.92425 2.09192 2.09097 2.92406 2.09738 2.09153 2.92406 2.09152 2.09739 2.09652 2.09206 2.70692 2.70899 2.71680 2.05821 2.06847 2.90474 2.09065 2.09010 2.09007 2.09037 2.08503 2.11034 1.94495 2.22790 1.84487 1.95721 2.14860 2.06816 2.06643 2.06332 1.93423 1.93457 1.82651 1.94399 1.91040 1.91041 1.93456 1.91188 1.89147 1.92913 1.92108 1.87435 1.93445 1.89159 1.91185 1.92115 1.92909 1.87435 1.94513 1.90985 1.91214 1.90485 1.92707 1.86289 1.94516 1.91221 1.90979 1.92712 1.90475 1.86291 1.93572 1.90676 1.92322 1.90673 1.92323 1.86676 2.21768 1.86281 2.20269 1.83210 2.01740 2.43369 1.94006 2.06861 2.27452 2.05841 2.13888 2.08589 2.23986 2.02947 2.01385 1.92529 1.90606 1.90395 1.93604 1.93645 1.85443 1.94447 1.94539 1.91963 1.89387 1.87935 1.87870 -3.14074 -0.00028 1.08315 -1.08467 3.14074 -2.05711 2.05825 0.00048 -3.14137 0.00015 -0.00100 3.14051 0.00030 -3.14132 3.14152 0.00002 0.00020 3.14096 -0.00079 -3.14149 -3.14036 0.00213 3.12056 -1.03055 0.98935 -0.02306 2.10902 -2.15426 -3.13970 0.00103 -0.00075 -3.14152 -3.13473 1.01510 -1.02483 -0.97230 -3.10565 1.13760 1.14270 -0.99065 -3.03058 3.13457 1.02457 -1.01542 0.97233 -1.13767 3.10553 -1.14267 3.03052 0.99053 0.97119 -1.13723 3.10914 3.09444 0.98602 -1.05079 -1.12111 3.05366 1.01685 -0.97132 -3.10941 1.13694 1.12109 -1.01700 -3.05383 -3.09444 1.05066 -0.98617 -0.97018 1.13254 -3.10456 1.14116 -3.03930 -0.99322 -3.09953 -0.99681 1.04927 0.97028 -1.13246 3.10466 3.09978 0.99704 -1.04903 -1.14093 3.03951 0.99344 0.00004 -3.14122 3.14155 0.00029 -0.00021 3.14141 3.14092 -0.00064 3.13987 -0.00082 -0.00123 3.14126 -1.05945 1.05887 3.14118 3.10942 -1.05544 1.02687 1.05246 -3.11240 -1.03008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000666 0.000096 0.007910 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.520731e-06 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 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 16 17 17 17 18 18 18 2 6 12 14 12 16 15 17 31 15 16 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 13 14 15 30 32 18 33 34 35 36 37 1.3978 1.4779 1.3832 1.3634 1.3712 1.3599 1.3716 1.4758 1.0202 1.3745 1.3731 1.5484 1.5484 1.1076 1.5475 1.1065 1.1071 1.5475 1.1071 1.1065 1.5474 1.11 1.1068 1.5474 1.1068 1.11 1.1095 1.1071 1.4319 1.4339 1.4378 1.0893 1.0945 1.537 1.1061 1.1059 1.1063 1.1064 1.1035 -DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 6 1 12 15 15 17 15 1 1 1 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 1 1 3 12 12 14 2 2 13 4 4 5 3 3 5 4 4 4 18 18 33 17 17 17 35 35 36 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 12 12 14 16 17 31 31 16 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 3 13 13 14 15 15 13 30 30 5 13 13 5 32 32 18 33 34 33 34 34 35 36 37 36 37 37 120.9174 111.4964 127.5861 105.6666 112.1684 123.1147 118.4866 118.3987 118.2381 110.7783 110.7929 104.6561 111.3824 109.504 109.5046 110.8403 109.5374 108.3738 110.5104 110.0613 107.4301 110.8344 108.3797 109.5363 110.0644 110.5081 107.4308 111.4235 109.4121 109.5488 109.1551 110.4102 106.774 111.425 109.5522 109.4091 110.4124 109.1501 106.7748 110.8985 109.2493 110.1823 109.2477 110.1825 106.9898 127.0568 106.7037 126.2395 104.9629 115.5677 139.4694 111.1704 118.5191 130.3106 117.9123 122.5749 119.5127 128.2735 116.3384 115.3881 110.2931 109.205 109.1 110.9316 110.9562 106.2518 111.4058 111.4496 109.9863 108.5126 107.6847 107.6522 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 2 2 2 12 12 12 2 2 6 6 1 1 16 16 12 12 17 17 31 31 15 15 15 31 31 31 16 16 15 15 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 3 3 12 12 15 15 12 12 14 14 4 4 4 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 2 2 6 6 6 6 6 6 12 12 12 12 14 14 12 12 16 16 15 15 15 15 17 17 17 17 17 17 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 14 14 7 8 19 7 8 19 3 13 3 13 13 30 1 13 5 32 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.17259999999987 AuxInfo=1/0/N:18,17,11,9,10,7,8,14,16,6,13,15,12,4,5,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37NN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s7;s8;s9s10;s1s3;s12;s2s13;s4s5s13;s3s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s4;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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5.886736 2.183507 3.512321 1.106480 3.986475 2.195171 3.518997 3.530778 4.462760 4.330098 5.605315 5.149230 7.970321 9.093605 2.493184 4.344045 3.826139 1.784327 0.000000 4.183127 5.096425 5.066418 8.654879 7.423009 2.828957 2.183693 3.398974 1.109995 2.827025 2.180315 5.030379 6.278769 6.245086 7.398009 6.363830 9.861113 11.100515 2.662046 2.506248 3.101411 4.075951 4.219277 0.000000 4.665332 5.146262 6.121939 9.109658 8.270641 3.506174 2.183054 3.989951 1.106763 3.512728 2.194066 5.742788 6.743951 6.372469 7.991413 7.407827 10.413646 11.497668 3.837500 2.530534 2.511390 4.219755 5.034396 1.779353 0.000000 4.665563 5.147212 6.121800 9.112903 8.271762 3.506137 3.989937 2.183116 3.512745 1.106757 2.194096 5.743209 6.745373 6.374166 7.993296 7.408102 10.417029 11.512086 3.837362 5.034382 4.219754 2.511561 2.530527 3.837896 4.360334 0.000000 4.183046 5.096773 5.066121 8.656735 7.423569 2.828690 3.398652 2.183677 2.826854 1.109998 2.180257 5.030448 6.279469 6.245904 7.399027 6.363839 9.863074 11.109382 2.661712 4.218965 4.075642 3.101437 2.506238 2.651844 3.837789 1.779360 0.000000 4.551082 4.725916 6.502526 9.170947 8.598731 3.397088 2.833973 2.833961 2.181200 2.181185 1.109541 5.869949 6.740535 6.089338 8.127126 7.842473 10.574975 11.564289 4.082868 3.846115 2.667117 2.667148 3.846090 3.093369 2.506091 2.506178 3.093323 0.000000 5.404458 5.957452 6.838365 10.126900 9.168213 3.988817 3.517076 3.517122 2.191411 2.191419 1.107108 6.548222 7.663069 7.287961 8.947209 8.195152 11.448159 12.582702 4.228999 4.361136 3.850837 3.850906 4.361145 2.500334 2.538231 2.538192 2.500339 1.781752 0.000000 3.227354 2.112739 4.656859 3.374783 4.538163 4.564876 5.070322 5.071901 6.555117 6.556347 6.923247 3.345618 2.294256 1.089292 3.233109 5.026177 4.813546 5.290727 5.286060 5.152500 4.619199 4.621034 5.155228 7.147271 7.086733 7.088844 7.148312 6.678793 8.030345 0.000000 4.819537 4.346636 4.839760 1.020211 3.273481 6.295770 7.020260 7.022560 8.535653 8.537532 9.090811 4.055888 2.651072 2.988978 2.063212 4.416297 2.156570 2.552789 6.620527 6.824339 6.874241 6.876701 6.828430 8.863488 9.140834 9.143964 8.865224 9.065863 10.175602 2.768451 0.000000 4.525443 5.555279 2.090024 4.442641 2.090940 5.161823 6.164770 6.164917 7.137636 7.137685 7.897414 3.263317 3.826852 5.206474 3.324522 1.094526 4.759476 6.296084 4.493911 5.799648 6.861255 6.861423 5.799896 6.750581 7.956365 7.956436 6.750470 8.521687 8.677794 6.119507 5.338230 0.000000 6.308808 6.383802 5.153038 2.115486 2.789535 7.638219 8.639621 8.372808 10.025109 9.796892 10.601457 5.101775 4.167572 5.196824 2.805940 4.088037 1.106122 2.190991 7.569193 8.377309 8.808452 8.538726 7.903899 10.067066 10.774187 10.408960 9.830385 10.824388 11.605870 5.366379 2.875191 4.511184 0.000000 6.295283 6.377713 5.127954 2.113952 2.760868 7.621873 8.358861 8.624517 9.780754 10.007914 10.585973 5.084297 4.157095 5.194091 2.791223 4.058421 1.105859 2.191105 7.548342 7.889395 8.529152 8.797630 8.360931 9.810915 10.394403 10.758014 10.046273 10.812297 11.589076 5.370700 2.884765 4.477519 1.769487 0.000000 7.252574 6.824918 6.874496 2.756069 4.765901 8.709401 9.304236 9.560971 10.832039 11.052564 11.533516 6.357133 5.048878 5.480375 4.066272 6.099873 2.197081 1.106265 8.937502 8.926644 9.170081 9.438441 9.376102 11.102152 11.346632 11.704894 11.325874 11.519399 12.609397 5.133265 2.591428 6.761300 3.116335 2.555757 0.000000 7.263486 6.829290 6.893280 2.756620 4.783020 8.722984 9.559935 9.330055 11.055446 10.857976 11.546829 6.370650 5.056711 5.481547 4.076091 6.120067 2.197736 1.106402 8.954719 9.366045 9.432957 9.192633 8.963800 11.331713 11.699599 11.378981 11.131155 11.529609 12.623999 5.126861 2.579117 6.784452 2.557118 3.116856 1.795886 0.000000 8.147634 7.917427 7.330216 3.427437 4.955078 9.573541 10.358894 10.368363 11.840814 11.849053 12.498184 7.073265 5.890005 6.585013 4.646579 6.319238 2.176990 1.103484 9.649422 10.003264 10.354882 10.364678 10.019968 11.994483 12.457623 12.471122 12.002797 12.586997 13.549477 6.388814 3.637596 6.765637 2.523363 2.524555 1.784145 1.783886 0.000000 1.2825805 0.1759474 0.1656343 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9303 LenP2D= 29979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -779.189532607738 -779.244370076438 -0.054837468700 -779.465128238682 -0.220758162243 -779.470302531323 -0.005174292641 -779.501260919263 -0.030958387940 -779.504019160564 -0.002758241301 -779.504427753198 -0.000408592634 -779.504461533705 -0.000033780507 -779.504468296932 -0.000006763227 -779.504309848956 0.000158447976 -779.504310082120 -0.000000233164 -779.504310347370 -0.000000265250 -779.504310558118 -0.000000210747 -779.504310583810 -0.000000025692 -779.504310585670 -0.000000001860 -779.504310585788 -0.000000000118 -779.504310585805 -0.000000000017 -779.504310586 17 7.757730849284e+02 -4.392636274153e+03 1.547429312494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.61500731e-01 -9.04970368e-01 -1.44381841e-03 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009534174 0.023605331 0.000060751 -0.015086220 -0.021378175 -0.000046476 -0.012177693 -0.004830306 -0.000000087 0.011127150 0.016295372 0.000160785 0.003637776 -0.004188908 -0.000022826 0.011176953 -0.002056625 -0.000022881 0.002581854 -0.001383312 0.004944785 0.002575288 -0.001361262 -0.004946192 -0.005091652 -0.000304495 0.007000608 -0.005103113 -0.000273260 -0.007005049 -0.007583545 0.000227504 0.000010179 0.010116274 0.002691513 -0.000005482 -0.012654283 0.002691666 0.000024364 0.006282451 0.018009296 0.000042483 0.000290082 0.004900341 -0.000013964 0.004434292 -0.002104841 -0.000028382 -0.008030183 0.006944178 -0.000042880 0.005933855 -0.001226423 0.000112673 0.002438902 -0.011859695 -0.000031724 0.001061487 0.001752793 -0.000521053 0.000352491 0.001320152 -0.003224821 0.000356947 0.001300694 0.003227641 0.001061279 0.001748864 0.000529774 0.000503155 0.001608210 -0.001227903 -0.000128780 -0.000204656 0.000635221 -0.000130212 -0.000200777 -0.000635571 0.000504362 0.001600811 0.001239163 0.001326193 -0.001314162 -0.000005120 -0.001164393 0.000599608 0.000002750 -0.001962838 -0.010281398 -0.000023929 -0.001779370 -0.005787466 -0.000027095 -0.001595974 -0.005817762 -0.000000730 -0.001010241 -0.003671842 0.005100202 -0.001165650 -0.003956311 -0.005184209 -0.001711561 -0.002601353 0.005276856 -0.001614325 -0.002802289 -0.005313880 0.002695070 0.002308987 -0.000037982 0.023605331 0.005786397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.508537381026 -779.508597157525 -0.000059776498 -779.508577229009 0.000019928515 -779.508601006776 -0.000023777767 -779.508439292846 0.000161713931 -779.508439699668 -0.000000406822 -779.508439570390 0.000000129278 -779.508439835440 -0.000000265050 -779.508439860316 -0.000000024876 -779.508439860836 -0.000000000520 -779.508439860885 -0.000000000049 -779.508439860931 -0.000000000045 -779.508439861 12 7.757060874906e+02 -4.390991795844e+03 1.546644295984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.067306 -14.032925 -14.029057 -13.995312 -13.989258 -9.991571 -9.968130 -9.956286 -9.938437 -9.938194 -9.932332 -9.918541 -9.903945 -9.889401 -9.889396 -9.888657 -9.888647 -9.887284 -0.966461 -0.905005 -0.866016 -0.800443 -0.780679 -0.733749 -0.725983 -0.691468 -0.666458 -0.662150 -0.607129 -0.594992 -0.571568 -0.564958 -0.546393 -0.533853 -0.499731 -0.484445 -0.473217 -0.451992 -0.433432 -0.425818 -0.418918 -0.411453 -0.401957 -0.392836 -0.384557 -0.384151 -0.374720 -0.363549 -0.351752 -0.344905 -0.338994 -0.334414 -0.330205 -0.320962 -0.302645 -0.299422 -0.295448 -0.276644 -0.269523 -0.263942 -0.247518 -0.242335 -0.232143 -0.220590 -0.201000 -0.190698 -0.064633 -0.029229 -0.000351 0.044344 0.080662 0.084596 0.100924 0.103341 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1.183624 1.184915 1.209464 1.213901 1.225066 1.231659 1.275307 1.351825 1.385446 1.395513 1.434069 1.452448 1.475614 1.524297 1.616457 22.338879 22.472712 22.494046 22.523477 22.578863 22.593322 22.600884 22.609327 22.618797 22.672927 22.673818 22.681860 22.726276 31.479296 31.488833 31.500992 31.550634 31.575485 22.044541 22.045519 22.048503 22.046147 22.045913 15.956280 15.953093 15.956338 15.959537 15.958619 15.954023 15.951440 15.956915 15.958062 15.958898 15.956651 15.957739 15.958508 1.879632 1.841316 1.914573 2.022960 1.711389 1.600329 1.752339 1.599200 1.402405 1.588634 1.780882 1.538501 1.518514 1.586303 1.363455 1.549903 1.343999 1.202592 1.644311 1.707016 1.375226 0.981835 1.162038 1.150340 1.411617 1.149758 0.981227 1.345904 1.358459 1.215356 1.264189 1.333847 1.200269 1.195881 1.152348 1.301935 1.215793 1.231753 1.170762 1.170775 1.329130 1.325722 1.916481 1.519740 1.971141 1.587743 1.885016 1.733775 1.845616 1.882597 1.924622 1.289305 1.155099 1.461212 1.295003 1.930621 1.226261 1.116411 1.521343 1.182840 1.247728 1.343510 1.382968 1.119504 1.197873 1.345193 1.054142 1.742731 1.502317 1.677826 1.540934 1.360716 1.363501 1.526056 1.264669 1.274815 1.367784 1.152388 1.826565 1.248900 1.254448 1.243815 1.022047 1.602035 1.135333 1.520193 2.053557 1.719349 1.394265 1.338779 1.092548 1.579062 2.261534 1.920323 1.372019 1.433536 1.834555 1.528889 1.573996 1.359521 1.436719 1.728709 1.747756 1.612965 1.666079 1.763348 1.531427 1.398001 2.232011 2.139547 1.469196 2.641189 2.103531 2.677733 2.673895 2.543250 2.635927 2.271149 1.971511 2.587962 2.773393 2.320754 2.390235 2.032570 3.148109 2.424741 2.030983 3.010161 2.033068 2.116453 1.966580 2.591907 2.144479 1.720353 2.033731 2.008575 2.293443 1.797359 2.392409 2.281330 2.255653 2.705123 2.599607 2.512291 2.850179 2.852972 2.796488 2.953220 3.019349 2.867112 2.864374 3.115245 2.783197 2.824448 3.152330 2.669795 2.510702 2.709840 2.856509 2.592550 2.875229 2.555856 2.643022 2.640785 2.717134 2.781596 2.892320 2.777837 2.613201 2.789170 2.697833 2.816385 2.844856 2.828719 3.422620 2.991024 3.592263 2.837001 3.855357 3.725593 3.959545 3.954165 57.411542 57.413991 57.405391 57.408082 57.405997 57.410626 57.412870 57.402608 57.381673 57.366552 57.382344 57.387894 57.392730 80.087535 80.069619 80.051857 80.073277 80.070649 7.757060874906D+02 PT1151.300S 2018-01-22T08:04:49.000+01:00 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.195687 -0.031934 -0.044841 -0.377481 -0.088083 0.012679 -0.442997 -0.442977 -0.397777 -0.397784 -0.398284 0.119090 -0.010983 -0.426204 0.217350 -0.367729 -0.287888 -0.732471 0.242508 0.214954 0.226055 0.226048 0.214953 0.200108 0.203603 0.203603 0.200112 0.197751 0.202255 0.257011 0.313217 0.237986 0.234432 0.235421 0.224288 0.223510 0.236186 0.00000 -9.99157 -9.96813 -9.95629 -9.93844 -9.93819 -9.93233 -9.91854 -9.90395 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-0.03135 0.00392 -0.00003 -0.01611 -0.11326 0.00100 -0.00053 0.00007 -0.01510 0.00758 0.01718 -0.00552 0.00220 0.01355 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 N 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 H 1S 2S 20 H 1S 2S 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 37 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 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 N 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 H 1S|2S|20 H 1S|2S|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|37 H 1S|2S 1.15928 0.83087 0.83305 0.74532 0.99660 0.91671 1.13322 0.14520 0.02935 0.41261 1.16007 0.83003 0.90922 0.83063 1.03712 0.88908 0.89048 0.12478 0.07106 0.29616 1.15975 0.83033 0.88564 0.74557 1.05665 0.98212 0.89248 0.13241 0.05791 0.30669 1.15911 0.83117 0.82088 0.72006 0.95606 0.97450 1.18820 0.09304 0.15398 0.47416 1.15970 0.83038 0.88069 0.74102 1.10386 0.94088 0.89946 0.22222 -0.01968 0.32742 1.17436 0.81406 0.73439 0.57596 0.75331 0.93613 0.90208 -0.03449 0.13186 0.02307 1.17429 0.81422 0.72366 0.63284 0.86886 0.91930 0.87470 0.08432 0.19479 0.14694 1.17429 0.81422 0.72366 0.63285 0.86866 0.91960 0.87459 0.08397 0.19524 0.14681 1.17430 0.81426 0.72263 0.62721 0.85910 0.90535 0.88965 0.08284 0.18469 0.13064 1.17430 0.81426 0.72263 0.62722 0.85923 0.90514 0.88973 0.08320 0.18440 0.13055 1.17430 0.81429 0.72316 0.62692 0.89571 0.90544 0.85170 0.15048 0.19310 0.05760 1.17429 0.81408 0.76813 0.25937 0.86634 0.89774 0.82881 0.04325 0.00375 0.20701 1.17418 0.81398 0.74271 0.44706 0.90528 0.90092 0.86291 -0.04977 -0.06371 0.26162 1.17432 0.81413 0.75729 0.54419 0.84555 0.94727 0.82025 0.11564 0.15764 0.24802 1.17440 0.81404 0.77484 0.25915 0.89296 0.88251 0.77626 0.02622 0.00328 0.18500 1.17447 0.81421 0.78278 0.46815 0.84410 0.96068 0.74841 0.21398 0.14950 0.21551 1.17431 0.81434 0.73565 0.60315 0.76057 0.90282 0.96914 0.03214 0.08793 0.22025 1.17422 0.81436 0.72219 0.70124 0.90143 0.88973 0.92386 0.19509 0.18509 0.21418 0.51159 0.24172 0.51417 0.27566 0.51105 0.26608 0.51105 0.26611 0.51417 0.27565 0.51318 0.29167 0.51466 0.28379 0.51466 0.28378 0.51318 0.29169 0.51300 0.29329 0.51505 0.28435 0.51383 0.23096 0.49657 0.18846 0.51621 0.24213 0.51198 0.25016 0.51178 0.24904 0.50937 0.26973 0.50943 0.27076 0.50871 0.25689 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.202208 -0.038627 -0.049545 -0.371151 -0.085952 -0.010734 -0.433898 -0.433879 -0.390679 -0.390651 -0.392700 0.137219 0.004816 -0.424294 0.211350 -0.371773 -0.300298 -0.721389 0.246682 0.210167 0.222869 0.222832 0.210182 0.195147 0.201549 0.201557 0.195130 0.193711 0.200592 0.255205 0.314962 0.241662 0.237859 0.239184 0.220894 0.219808 0.234402 0.00000 6.87422623e-01 -8.66521701e-01 4.16503492e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7473 -2.2025 0.0011 2.8114 -84.6853 -109.7262 -108.9007 -10.8846 -0.0230 0.0237 16.4187 -8.6221 -7.7966 -10.8846 -0.0230 0.0237 86.4020 5.9053 0.1529 19.6563 -29.2303 0.0296 -1.7262 3.8245 0.0161 0.1760 -6999.0148 -841.1362 -431.4795 -83.6700 -0.1427 11.6511 0.6297 -0.0984 -0.0566 -1419.0841 -1354.7415 -229.0438 0.5917 -0.3610 17.4766 0 -779.5084399 8.469E-9 1.729E-4 12.2069308,-6.4103348,-5.7965959,-8.0924328,-0.017129,0.0176486 C01 [X(C13H19N5)] 0.6874226 -0.8665217 0.0004165 @ 0.000001123 0.001016652 -0.000025135 0.000521488 -0.000384438 0.000032513 0.000162321 0.000312920 -0.000017566 -0.000018695 -0.000279781 0.000023401 -0.000075814 -0.000182577 -0.000025006 -0.000125698 -0.000335074 -0.000009150 -0.000153190 0.000141640 -0.000054409 -0.000157480 0.000138759 0.000060259 0.000115320 -0.000073715 -0.000150523 0.000113161 -0.000080151 0.000147116 0.000058927 0.000118752 -0.000000287 -0.000582352 -0.000081527 0.000019868 0.000331143 -0.000255092 -0.000003073 0.000060478 -0.000155591 -0.000011644 -0.000069149 0.000444383 0.000013514 -0.000037908 -0.000571039 0.000057095 -0.000029780 -0.000123419 0.000007954 0.000011461 -0.000102423 0.000022912 -0.000053833 0.000064997 -0.000001426 0.000049490 -0.000079714 0.000029755 0.000043584 0.000057380 0.000055556 0.000043856 0.000056020 -0.000054360 0.000049587 -0.000083655 -0.000030451 -0.000065079 -0.000066028 0.000047308 -0.000042773 0.000054087 0.000043114 -0.000043299 0.000051202 -0.000042510 -0.000064953 -0.000067542 -0.000049982 -0.000064956 0.000058625 0.000000806 -0.000013827 -0.000064035 -0.000000125 0.000047209 0.000075897 -0.000002937 0.000048847 0.000147087 -0.000021690 -0.000077691 0.000029989 -0.000024293 0.000006748 0.000057633 -0.000080509 -0.000028573 0.000064511 0.000056044 0.000036629 0.000075223 -0.000111282 0.000047983 0.000060847 0.000104979 -0.000044304 -0.000040804 -0.000005834 226.17259999999987 AuxInfo=1/0/N:18,17,11,9,10,7,8,14,16,6,13,15,12,4,5,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37NN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s7;s8;s9s10;s1s3;s12;s2s13;s4s5s13;s3s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s4;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000240735 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.17259999999987 0 1 AuxInfo=1/0/N:18,17,11,9,10,7,8,14,16,6,13,15,12,4,5,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37NN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s7;s8;s9s10;s1s3;s12;s2s13;s4s5s13;s3s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s4;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28785.inp" -scrdir="/scratch/" chk=000240735-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 000240735 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001024 0.000172 0.044646 0.011717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.220783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.1329335461 218 508 218 66 66 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 37 37 37 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 0 226.17259999999987 AuxInfo=1/0/N:18,17,11,9,10,7,8,14,16,6,13,15,12,4,5,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37NN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s7;s8;s9s10;s1s3;s12;s2s13;s4s5s13;s3s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s4;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397815 0.000000 2.465610 3.625322 0.000000 4.722867 4.550625 4.239497 0.000000 4.101270 4.647766 2.459273 2.352783 0.000000 1.477884 2.502172 3.111874 6.160645 5.248555 0.000000 2.491059 3.072976 4.184903 6.975390 6.219803 1.548422 0.000000 2.491263 3.073765 4.184857 6.977819 6.220696 1.548403 2.558014 0.000000 3.857297 4.506823 5.265935 8.453154 7.508095 2.548955 1.547465 2.985852 0.000000 3.857389 4.507357 5.265825 8.455131 7.508782 2.548870 2.985751 1.547489 2.548979 0.000000 4.351942 4.852408 5.967149 9.071682 8.222097 2.985379 2.557032 2.557079 1.547414 1.547420 0.000000 1.383200 2.298724 1.371188 3.714545 2.734569 2.567318 3.609032 3.609425 4.933048 4.933285 5.551852 0.000000 2.258753 2.308056 2.500337 2.464168 2.429776 3.705953 4.576263 4.577436 6.031624 6.032485 6.608235 1.431858 0.000000 2.200478 1.363423 3.610029 3.273817 3.846969 3.610695 4.260049 4.261414 5.752876 5.753881 6.187413 2.273004 1.433914 0.000000 3.588378 3.739075 2.869359 1.371575 1.374523 4.958708 5.855110 5.856586 7.277962 7.279113 7.922406 2.427881 1.437829 2.693978 0.000000 3.601624 4.524702 1.359933 3.601854 1.373078 4.445687 5.468155 5.468436 6.593518 6.593683 7.326496 2.266452 2.732792 4.114691 2.358089 0.000000 6.068433 6.007736 5.156334 1.475752 2.821325 7.460803 8.301433 8.303884 9.750721 9.752776 10.415697 4.928549 3.834728 4.747796 2.504130 4.194321 0.000000 7.179622 6.869228 6.582414 2.472525 4.331552 8.628014 9.390905 9.401196 10.889674 10.898505 11.517915 6.181293 4.923908 5.524329 3.783733 5.702184 1.536956 0.000000 2.058933 3.359829 2.612558 6.315717 4.998623 1.107586 2.183929 2.183921 2.833137 2.833024 3.403578 2.601924 3.969456 4.246570 5.007226 3.966746 7.486373 8.779161 0.000000 2.729217 3.377897 3.978003 6.715031 5.885111 2.183538 1.106481 3.512329 2.195179 3.986397 3.518977 3.530071 4.460663 4.327738 5.602650 5.148725 7.965934 9.075467 2.493245 0.000000 2.714143 2.749964 4.828526 6.990906 6.605955 2.168860 1.107085 2.823328 2.189888 3.393714 2.839860 3.975475 4.650474 3.998892 6.017702 6.048398 8.389319 9.335904 3.084474 1.784320 0.000000 2.714404 2.750942 4.828525 6.993441 6.606857 2.168921 2.823435 1.107086 3.393852 2.189950 2.839946 3.975893 4.651711 4.000445 6.019222 6.048695 8.391853 9.346607 3.084520 3.826226 2.637141 0.000000 2.729571 3.379190 3.977911 6.719372 5.886736 2.183507 3.512321 1.106480 3.986475 2.195170 3.518997 3.530779 4.462761 4.330098 5.605315 5.149230 7.970321 9.093605 2.493184 4.344045 3.826139 1.784327 0.000000 4.183127 5.096425 5.066418 8.654879 7.423010 2.828957 2.183693 3.398974 1.109995 2.827025 2.180315 5.030380 6.278769 6.245086 7.398009 6.363830 9.861113 11.100515 2.662046 2.506248 3.101411 4.075951 4.219277 0.000000 4.665332 5.146262 6.121938 9.109658 8.270641 3.506174 2.183054 3.989951 1.106762 3.512729 2.194066 5.742788 6.743951 6.372469 7.991413 7.407827 10.413645 11.497667 3.837500 2.530534 2.511391 4.219756 5.034396 1.779353 0.000000 4.665562 5.147211 6.121800 9.112903 8.271762 3.506137 3.989937 2.183115 3.512744 1.106757 2.194096 5.743210 6.745374 6.374166 7.993296 7.408102 10.417029 11.512086 3.837362 5.034382 4.219754 2.511561 2.530526 3.837896 4.360334 0.000000 4.183045 5.096772 5.066121 8.656735 7.423569 2.828690 3.398652 2.183677 2.826854 1.109997 2.180256 5.030449 6.279470 6.245904 7.399027 6.363839 9.863074 11.109381 2.661711 4.218965 4.075642 3.101437 2.506238 2.651844 3.837789 1.779360 0.000000 4.551082 4.725916 6.502527 9.170948 8.598731 3.397089 2.833974 2.833961 2.181200 2.181186 1.109541 5.869950 6.740536 6.089339 8.127126 7.842474 10.574976 11.564289 4.082868 3.846115 2.667117 2.667148 3.846091 3.093369 2.506092 2.506178 3.093323 0.000000 5.404457 5.957451 6.838365 10.126900 9.168212 3.988817 3.517076 3.517121 2.191411 2.191419 1.107108 6.548222 7.663069 7.287961 8.947208 8.195151 11.448158 12.582701 4.228998 4.361135 3.850837 3.850906 4.361145 2.500333 2.538231 2.538192 2.500338 1.781752 0.000000 3.227353 2.112739 4.656859 3.374783 4.538163 4.564876 5.070322 5.071901 6.555117 6.556347 6.923247 3.345617 2.294256 1.089292 3.233109 5.026177 4.813545 5.290727 5.286060 5.152500 4.619198 4.621033 5.155228 7.147271 7.086733 7.088844 7.148311 6.678794 8.030344 0.000000 4.819538 4.346637 4.839760 1.020211 3.273481 6.295771 7.020260 7.022561 8.535654 8.537533 9.090812 4.055888 2.651073 2.988978 2.063212 4.416298 2.156570 2.552789 6.620528 6.824339 6.874241 6.876702 6.828430 8.863489 9.140834 9.143964 8.865225 9.065863 10.175601 2.768451 0.000000 4.525444 5.555279 2.090024 4.442641 2.090940 5.161822 6.164770 6.164918 7.137636 7.137685 7.897414 3.263317 3.826851 5.206473 3.324522 1.094525 4.759475 6.296083 4.493911 5.799648 6.861255 6.861423 5.799896 6.750581 7.956365 7.956435 6.750470 8.521688 8.677793 6.119506 5.338230 0.000000 6.308808 6.383802 5.153038 2.115486 2.789534 7.638218 8.639621 8.372808 10.025109 9.796892 10.601457 5.101774 4.167572 5.196824 2.805940 4.088037 1.106122 2.190992 7.569193 8.377309 8.808452 8.538726 7.903898 10.067066 10.774186 10.408959 9.830385 10.824389 11.605869 5.366379 2.875192 4.511184 0.000000 6.295283 6.377713 5.127954 2.113952 2.760867 7.621873 8.358860 8.624518 9.780754 10.007914 10.585973 5.084296 4.157094 5.194090 2.791223 4.058421 1.105859 2.191105 7.548342 7.889395 8.529152 8.797630 8.360930 9.810915 10.394403 10.758014 10.046273 10.812297 11.589076 5.370699 2.884765 4.477519 1.769487 0.000000 7.252574 6.824918 6.874496 2.756068 4.765901 8.709401 9.304236 9.560972 10.832039 11.052565 11.533517 6.357133 5.048878 5.480375 4.066272 6.099873 2.197081 1.106264 8.937503 8.926645 9.170081 9.438441 9.376102 11.102153 11.346632 11.704894 11.325875 11.519400 12.609396 5.133265 2.591428 6.761300 3.116336 2.555758 0.000000 7.263486 6.829290 6.893280 2.756620 4.783019 8.722984 9.559935 9.330055 11.055446 10.857977 11.546829 6.370649 5.056711 5.481547 4.076092 6.120068 2.197736 1.106403 8.954719 9.366045 9.432957 9.192633 8.963800 11.331713 11.699598 11.378981 11.131156 11.529610 12.623999 5.126861 2.579117 6.784452 2.557119 3.116857 1.795886 0.000000 8.147634 7.917428 7.330216 3.427437 4.955078 9.573541 10.358894 10.368364 11.840814 11.849053 12.498184 7.073265 5.890005 6.585013 4.646580 6.319239 2.176990 1.103484 9.649423 10.003264 10.354882 10.364678 10.019968 11.994483 12.457623 12.471122 12.002798 12.586998 13.549477 6.388815 3.637597 6.765637 2.523364 2.524555 1.784144 1.783887 0.000000 C13H19N5 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 0 226.17259999999987 AuxInfo=1/0/N:18,17,11,9,10,7,8,14,16,6,13,15,12,4,5,3,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:37NN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s6;s6;s7;s8;s9s10;s1s3;s12;s2s13;s4s5s13;s3s5;s4;s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s4;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2825804 0.1759474 0.1656343 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= 10731 NPrTT= 54391 LenC2= 9303 LenP2D= 29979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -779.204380889834 -779.261326548803 -0.056945658969 -779.473757159576 -0.212430610773 -779.475974004785 -0.002216845209 -779.505630085439 -0.029656080654 -779.508145499853 -0.002515414414 -779.508542399172 -0.000396899320 -779.508572688488 -0.000030289316 -779.508578319812 -0.000005631324 -779.508448621101 0.000129698711 -779.508448672348 -0.000000051247 -779.508449060309 -0.000000387961 -779.508449223697 -0.000000163389 -779.508449247048 -0.000000023351 -779.508449248622 -0.000000001574 -779.508449248749 -0.000000000126 -779.508449248785 -0.000000000036 -779.508449248740 0.000000000045 -779.508449249 18 7.757060455074e+02 -4.390991687642e+03 1.546644259340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186801. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 4.77D+02 1.65D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 3.00D+02 3.67D+00. 111 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 6.85D-01 8.13D-02. 111 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 4.64D-04 2.14D-03. 66 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 7.32D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 7.61D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.74D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.671 0.346 165.280 -0.082 0.138 112.633 423.396 4.729 347.435 -0.261 0.604 176.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2505.400S 2018-01-22T08:15:43.000+01:00 -14.06731 -14.03292 -14.02906 -13.99531 -13.98926 -9.99157 -9.96813 -9.95629 -9.93844 -9.93819 -9.93233 -9.91854 -9.90395 -9.88940 -9.88940 -9.88866 -9.88865 -9.88728 -0.96646 -0.90501 -0.86602 -0.80044 -0.78068 -0.73375 -0.72598 -0.69147 -0.66646 -0.66215 -0.60713 -0.59499 -0.57157 -0.56496 -0.54639 -0.53385 -0.49973 -0.48444 -0.47322 -0.45199 -0.43343 -0.42582 -0.41892 -0.41145 -0.40196 -0.39284 -0.38456 -0.38415 -0.37472 -0.36355 -0.35175 -0.34491 -0.33899 -0.33441 -0.33020 -0.32096 -0.30264 -0.29942 -0.29545 -0.27664 -0.26952 -0.26394 -0.24752 -0.24233 -0.23214 -0.22059 -0.20100 -0.19070 -0.06463 -0.02923 -0.00035 0.04434 0.08066 0.08459 0.10092 0.10334 0.10438 0.10678 0.10818 0.11754 0.11874 0.12293 0.12755 0.12849 0.14380 0.14585 0.15891 0.15986 0.16157 0.17277 0.17626 0.18151 0.18292 0.18840 0.19386 0.19621 0.20120 0.21415 0.21516 0.21656 0.21774 0.22006 0.23095 0.23668 0.24047 0.24795 0.25763 0.25895 0.26375 0.27680 0.27891 0.28325 0.29015 0.29649 0.29668 0.30238 0.30755 0.31253 0.31824 0.31950 0.32214 0.34048 0.35126 0.35713 0.35975 0.36927 0.38391 0.38491 0.39972 0.40653 0.40968 0.41032 0.42493 0.43802 0.44977 0.46296 0.47167 0.47502 0.48009 0.49023 0.50376 0.50471 0.52990 0.54111 0.54452 0.57431 0.58163 0.59346 0.61741 0.62778 0.64196 0.64953 0.65147 0.68947 0.69028 0.71359 0.71994 0.72269 0.74330 0.76085 0.76925 0.82505 0.83857 0.85283 0.86470 0.87452 0.90020 0.92888 0.95315 0.95538 0.96068 0.96213 0.98605 1.00683 1.01847 1.02691 1.05583 1.06504 1.07987 1.08738 1.09244 1.11438 1.11630 1.12401 1.14436 1.16619 1.16818 1.18363 1.18491 1.20946 1.21390 1.22507 1.23166 1.27531 1.35182 1.38544 1.39551 1.43407 1.45246 1.47562 1.52430 1.61646 22.33888 22.47271 22.49404 22.52347 22.57886 22.59332 22.60088 22.60933 22.61880 22.67293 22.67382 22.68186 22.72628 31.47930 31.48883 31.50099 31.55063 31.57548 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 N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.202203 -0.038623 -0.049544 -0.371141 -0.085973 -0.010752 -0.433899 -0.433872 -0.390667 -0.390646 -0.392719 0.137213 0.004844 -0.424308 0.211345 -0.371766 -0.300309 -0.721388 0.246685 0.210169 0.222869 0.222832 0.210184 0.195146 0.201548 0.201556 0.195131 0.193718 0.200595 0.255202 0.314959 0.241662 0.237859 0.239184 0.220896 0.219809 0.234403 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 N N N N N C C C C C C C C C C C C C -0.202203 -0.038623 -0.049544 -0.056182 -0.085973 0.235934 -0.000861 -0.000856 0.006026 0.006040 0.001594 0.137213 0.004844 -0.169106 0.211345 -0.130104 0.176734 -0.046279 0.00000 6.99502896e-01 -8.56805766e-01 -2.34014810e-04 2.58670872e+02 3.46490051e-01 1.65280097e+02 -8.17780273e-02 1.38117544e-01 1.12632856e+02 -37.4407 -11.1207 -0.0005 -0.0002 0.0007 4.2077 13.0319 22.8550 49.7013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.1484 18.0052 49.5017 60.5001 100.9236 113.4953 151.4004 180.6017 209.9107 220.8333 234.2640 253.6579 292.8958 315.1263 324.9865 350.6870 375.7530 427.3898 432.8086 441.6605 496.2710 512.2284 558.1349 605.8932 639.5415 640.4875 672.5533 738.6833 760.8727 783.2167 785.9953 791.1427 813.3917 819.7914 852.5281 863.5330 883.9341 894.0038 898.2927 921.5349 933.8708 985.8878 989.4990 1042.7871 1048.7270 1053.0114 1061.7296 1075.7228 1111.4684 1127.4637 1142.6628 1155.8554 1166.7455 1194.8517 1216.9163 1223.0625 1251.2480 1255.5227 1256.6678 1261.3432 1297.6233 1307.5431 1319.4174 1328.1597 1331.9125 1334.7536 1336.1622 1340.7108 1344.1440 1355.2368 1368.7652 1389.3015 1396.0396 1419.3001 1437.7906 1462.4541 1464.3308 1465.1436 1471.6180 1478.4501 1478.6588 1482.3049 1485.7443 1496.8656 1532.9036 1595.9828 2967.6184 2968.0131 2970.7503 2979.8840 2988.2089 2990.3936 2997.2609 3008.9952 3031.1119 3031.9253 3037.3350 3040.4981 3051.7963 3060.3693 3075.3952 3092.5825 3157.9482 3207.6729 3570.3972 2.1700 4.0058 3.4471 3.8469 3.0850 3.5446 3.3399 3.3977 4.4795 1.8594 4.3602 1.4223 4.2438 2.5710 3.3254 2.4767 4.4852 2.7785 3.2761 1.1443 1.6054 5.2160 4.0362 6.9917 6.2687 6.4483 11.5980 5.6987 2.9279 2.3534 1.5333 1.1164 3.7320 2.0034 1.8193 3.3839 2.1197 1.5532 3.1183 1.7902 1.4382 3.1077 2.6264 2.8622 1.8172 1.1419 2.7327 1.3388 2.5033 4.8802 1.5263 2.5558 2.6680 1.5468 2.0187 3.8380 1.5733 1.2773 1.1009 1.3236 3.8074 1.3016 1.5770 1.9943 1.3788 1.8435 1.3928 1.4855 1.4959 3.3504 1.7237 1.6486 1.2432 3.5172 2.4524 1.0864 1.0912 1.0881 1.0840 1.1674 1.0749 1.1027 2.3379 1.1135 8.1700 6.5079 1.0628 1.0643 1.0616 1.0371 1.0602 1.0620 1.0593 1.0844 1.0980 1.0950 1.1031 1.1024 1.1041 1.1028 1.1016 1.0979 1.0919 1.0971 1.0777 0.0016 0.0008 0.0050 0.0083 0.0185 0.0269 0.0451 0.0653 0.1163 0.0534 0.1410 0.0539 0.2145 0.1504 0.2069 0.1795 0.3731 0.2990 0.3616 0.1315 0.2330 0.8063 0.7408 1.5122 1.5107 1.5585 3.0909 1.8321 0.9987 0.8506 0.5581 0.4117 1.4548 0.7933 0.7791 1.4867 0.9758 0.7314 1.4825 0.8957 0.7390 1.7797 1.5151 1.8338 1.1775 0.7460 1.8150 0.9128 1.8221 3.6550 1.1741 2.0118 2.1399 1.3011 1.7613 3.3826 1.4513 1.1863 1.0244 1.2407 3.7773 1.3111 1.6175 2.0727 1.4412 1.9351 1.4651 1.5732 1.5924 3.6256 1.9028 1.8748 1.4275 4.1744 2.9870 1.3690 1.3786 1.3762 1.3831 1.5035 1.3846 1.4275 3.0406 1.4700 11.3110 9.7667 5.5148 5.5240 5.5203 5.4260 5.5776 5.5953 5.6070 5.7847 5.9438 5.9305 5.9960 6.0044 6.0585 6.0853 6.1388 6.1866 6.4156 6.6510 8.0941 0.3364 0.4423 2.6098 1.1467 0.4925 0.2591 0.1475 2.2832 1.8309 0.4013 0.5844 0.1662 2.3637 3.1149 1.3715 2.0848 7.9327 0.9344 0.0169 91.6929 1.7066 1.4442 0.1967 10.1079 0.0890 11.8111 2.2733 4.4450 3.2175 26.7200 7.0310 0.7972 17.6200 9.5141 1.0017 14.5226 11.0502 16.6218 19.1501 0.0016 10.5182 35.1671 1.0865 9.9189 1.1563 0.4970 1.3435 0.7356 0.1058 12.9208 2.0987 8.5748 14.3489 0.1185 3.9495 19.1497 28.3522 1.0569 0.0734 0.3603 74.1671 0.2303 1.3110 25.1223 0.3070 106.0750 0.0266 0.3831 0.7102 47.5501 1.0567 2.2854 36.9037 77.6536 42.8184 2.1377 5.1478 12.0543 22.3838 22.8334 16.5197 2.4357 8.4125 30.0686 134.3798 651.5006 26.2734 45.7759 36.6539 31.3019 23.3776 15.1957 28.2421 10.5529 72.8044 70.1934 4.4831 34.9839 8.7420 65.2501 56.0221 32.1294 21.6155 3.4539 52.9028 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 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