Gaussian 09 GINC-KIMIK2123 CBGUSER 000037316 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.17259999999987 0 1 AuxInfo=1/0/N:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3469.inp" -scrdir="/scratch/" chk=000037316.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037316 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 16 4 17 18 39 18 18 40 41 7 8 19 20 12 21 22 13 23 24 10 11 25 26 14 27 28 15 29 30 16 31 32 16 33 34 17 35 36 17 37 38 1.3539 1.2922 1.3898 1.2922 1.3841 1.0159 1.3085 1.3785 1.0141 1.0142 1.5299 1.5299 1.0969 1.0958 1.524 1.0957 1.0973 1.5245 1.0973 1.096 1.53 1.53 1.0968 1.0958 1.5242 1.0957 1.0972 1.5246 1.0972 1.0959 1.5075 1.0957 1.0948 1.5088 1.0894 1.0966 1.5075 1.0956 1.0948 1.5089 1.0911 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 4 1 1 18 2 18 18 40 7 7 7 8 8 19 6 6 6 12 12 21 6 6 6 13 13 23 10 10 10 11 11 25 9 9 9 14 14 27 9 9 9 15 15 29 7 7 7 16 16 31 8 8 8 16 16 33 10 10 10 17 17 35 11 11 11 17 17 37 1 1 12 2 2 14 3 3 4 1 2 3 3 3 4 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 16 17 18 39 39 18 40 41 41 8 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 17 37 38 37 38 38 12 13 13 14 15 15 4 5 5 113.5758 110.2154 123.6866 117.9105 116.5181 112.3643 121.5552 121.0476 117.3947 111.4232 109.603 109.5207 109.6075 109.5189 107.0666 111.7332 109.6977 109.0512 109.6746 109.4672 107.1022 111.7958 109.1395 109.4502 109.5208 109.6879 107.1312 111.429 109.5976 109.5176 109.6205 109.513 107.0617 111.7255 109.7 109.0492 109.6732 109.4734 107.105 111.7938 109.1736 109.4684 109.4922 109.6556 107.1425 109.3728 110.5538 110.467 108.0991 110.1748 108.1346 109.3132 106.555 109.9164 116.4474 107.3523 107.1603 109.3726 110.5538 110.4598 108.0989 110.1738 108.1435 109.3158 108.2455 109.646 115.6873 107.1015 106.7189 120.3648 122.2738 117.3434 120.3707 122.2697 117.3415 122.3949 111.7214 125.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 3 3 17 4 4 1 1 39 39 2 2 40 40 41 41 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 10 10 35 35 36 36 11 11 37 37 38 38 1 1 1 1 2 2 2 3 3 3 3 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 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 3 16 16 4 17 17 18 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 39 12 13 18 14 15 4 5 4 5 3 5 3 4 3 4 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 16 31 32 16 31 32 16 31 32 16 33 34 16 33 34 16 33 34 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 17 35 36 17 35 36 17 35 36 17 37 38 17 37 38 17 37 38 1 13 1 13 1 13 1 12 1 12 1 12 2 15 2 15 2 15 2 14 2 14 2 14 150.0592 -46.1389 -179.9937 1.5934 179.9958 -179.9962 1.5944 -0.0622 179.9257 -164.0707 15.9172 -179.936 0.0779 0.6131 -179.3995 -179.9817 0.0057 -56.2897 -178.1383 64.8558 65.2035 -56.6451 -173.6511 -177.6158 60.5356 -56.4703 56.2671 -65.0458 178.0034 -65.2234 173.4636 56.5128 177.5942 56.2812 -60.6696 52.3599 -66.5568 173.7897 174.2218 55.305 -64.3484 -68.5439 172.5394 52.8859 -52.2434 -178.8644 65.3447 68.8488 -57.7722 -173.5632 -173.8426 59.5364 -56.2545 -56.2954 -178.1387 64.8517 65.2143 -56.629 -173.6386 -177.6156 60.541 -56.4686 56.2664 -65.0326 177.9731 -65.23 173.471 56.4767 177.5894 56.2904 -60.704 52.3677 -66.5486 173.7915 174.2264 55.3102 -64.3497 -68.5329 172.5509 52.8909 -52.236 -179.047 64.8929 68.8786 -57.9325 -173.9926 -173.8347 59.3542 -56.7058 128.9948 -52.5159 -110.5773 67.912 7.3885 -174.1222 -129.1085 52.4332 -8.3415 173.2002 111.7034 -66.7549 128.9918 -52.5222 -110.5807 67.9053 7.3952 -174.1187 -129.1131 52.4317 -6.6513 174.8935 112.1635 -66.2917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10221 LenP2D= 32193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.94D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00447 0.00576 0.00609 0.00632 0.00656 0.00800 0.00933 0.01188 0.01280 0.01378 0.01717 0.02055 0.02240 0.02292 0.02353 0.02658 0.02739 0.03216 0.03454 0.04045 0.04086 0.04165 0.04268 0.04338 0.04464 0.04727 0.04903 0.04925 0.05001 0.05053 0.05369 0.05637 0.05683 0.05980 0.06023 0.06166 0.06227 0.06915 0.06944 0.07996 0.08082 0.08107 0.08109 0.08135 0.08194 0.08240 0.08350 0.08709 0.09128 0.09133 0.09199 0.09451 0.09532 0.12047 0.12126 0.12229 0.12311 0.12598 0.15300 0.15844 0.16271 0.16358 0.16697 0.17084 0.22407 0.22619 0.22803 0.24560 0.24952 0.25359 0.26155 0.28295 0.28401 0.28595 0.28643 0.28665 0.28759 0.29878 0.30263 0.30861 0.31017 0.31096 0.31403 0.33686 0.33980 0.33986 0.33993 0.34006 0.34025 0.34038 0.34072 0.34108 0.34136 0.34144 0.34150 0.34167 0.34171 0.34207 0.34239 0.34267 0.34314 0.34629 0.34832 0.35530 0.41341 0.44784 0.44947 0.45620 0.46665 0.48683 0.49884 0.52131 0.54808 0.72009 0.75407 0.77552 RFO step: Lambda=-6.54770654D-08. 1 2 0.00070639 0.00000038 0.00000099 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.62357 2.49005 2.72424 2.48889 2.65107 1.94195 2.51612 2.63235 1.92374 1.93885 2.92338 2.92314 2.09785 2.09196 2.93659 2.09160 2.09459 2.94335 2.09453 2.09204 2.92394 2.92394 2.09825 2.09307 2.93912 2.09253 2.09514 2.94008 2.09462 2.09225 2.86760 2.10007 2.08456 2.88318 2.09283 2.09775 2.86659 2.10021 2.08725 2.86988 2.08310 2.09956 2.08387 2.00549 2.10906 2.12282 2.03547 1.90888 2.11117 1.95195 2.08819 1.94230 1.90698 1.92541 1.90578 1.91780 1.86379 1.93891 1.92547 1.91074 1.91418 1.90380 1.86931 1.94425 1.90706 1.92635 1.90279 1.91065 1.87113 1.93865 1.90608 1.92282 1.90741 1.92297 1.86429 1.93850 1.92976 1.90745 1.91400 1.90267 1.86998 1.95164 1.90741 1.92650 1.89999 1.90950 1.86666 1.93959 1.89201 1.94498 1.90712 1.89951 1.87938 1.92944 1.90640 1.89475 1.98277 1.89171 1.85554 1.93600 1.88850 1.94381 1.90370 1.91080 1.87966 1.93138 1.95042 1.89493 1.90605 1.89581 1.88385 2.03489 2.24063 2.00731 2.05292 2.20064 2.02915 2.11942 1.98935 2.17303 -2.99449 -0.04961 -3.11383 -0.00204 -3.10513 -3.13224 -0.02492 0.28612 -2.90976 -2.66823 0.41909 -3.08238 0.11940 0.53613 -2.66167 -3.13743 -0.05203 -0.97365 -3.10025 1.13005 1.13219 -0.99441 -3.04729 -3.10712 1.04946 -1.00342 0.97687 -1.12654 3.10323 -1.12968 3.05010 0.99669 3.11473 1.01132 -1.04209 0.92926 -1.16684 3.05111 3.06244 0.96634 -1.09890 -1.17853 3.00856 0.94332 -0.92635 -3.12035 1.14649 1.17958 -1.01443 -3.03077 -3.06179 1.02740 -0.98895 -0.98386 -3.11290 1.11602 1.12111 -1.00793 -3.06219 -3.11962 1.03452 -1.01974 0.97817 -1.12670 3.10823 -1.12602 3.05230 1.00404 3.11385 1.00898 -1.03928 0.92348 -1.16403 3.05645 3.06168 0.97416 -1.08853 -1.17923 3.01644 0.95375 -0.90253 -3.03077 1.17659 1.20666 -0.92158 -2.99741 -3.04230 1.11264 -0.96319 2.19323 -0.92258 -2.00284 1.16453 0.04503 -3.07078 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0.00021 0.00019 0.00032 0.00005 -0.00004 -0.00012 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 0.00001 0.00005 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00027 0.00015 -0.00015 0.00011 -0.00001 0.00004 -0.00006 -0.00014 0.00003 -0.00006 0.00002 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00008 -0.00002 -0.00001 0.00005 -0.00004 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00010 0.00007 -0.00001 0.00001 -0.00004 -0.00014 0.00015 -0.00005 0.00002 -0.00021 0.00000 0.00009 -0.00009 0.00002 -0.00002 0.00007 0.00002 0.00000 -0.00005 -0.00002 -0.00006 0.00004 0.00003 0.00005 -0.00007 -0.00016 0.00023 0.00003 0.00008 -0.00010 0.00002 -0.00003 0.00000 -0.00024 -0.00057 -0.00044 -0.00011 0.00036 -0.00045 -0.00014 -0.00032 -0.00044 -0.00002 -0.00014 0.00014 0.00027 0.00034 0.00023 0.00004 -0.00008 -0.00023 -0.00024 -0.00026 -0.00020 -0.00020 -0.00023 -0.00018 -0.00018 -0.00021 0.00012 0.00002 0.00011 0.00010 0.00000 0.00009 0.00008 -0.00002 0.00008 -0.00013 -0.00025 -0.00012 -0.00009 -0.00021 -0.00008 -0.00007 -0.00019 -0.00006 0.00038 0.00058 0.00049 0.00044 0.00064 0.00055 0.00037 0.00057 0.00048 0.00016 0.00016 0.00017 0.00016 0.00016 0.00017 0.00015 0.00014 0.00016 -0.00013 -0.00014 -0.00016 -0.00013 -0.00014 -0.00015 -0.00013 -0.00014 -0.00016 0.00005 0.00000 0.00000 0.00008 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00018 -0.00019 -0.00021 -0.00020 -0.00021 -0.00023 -0.00020 -0.00021 -0.00023 0.00093 0.00065 0.00109 0.00081 0.00090 0.00062 -0.00110 -0.00077 -0.00121 -0.00088 -0.00122 -0.00089 -0.00005 -0.00033 -0.00004 -0.00032 0.00001 -0.00027 0.00012 0.00042 0.00009 0.00039 0.00020 0.00050 2.62362 2.49001 2.72412 2.48888 2.65105 1.94194 2.51610 2.63241 1.92375 1.93890 2.92332 2.92311 2.09784 2.09197 2.93658 2.09159 2.09460 2.94330 2.09453 2.09204 2.92397 2.92393 2.09823 2.09307 2.93911 2.09252 2.09514 2.94010 2.09462 2.09225 2.86760 2.10009 2.08456 2.88320 2.09284 2.09773 2.86656 2.10022 2.08725 2.86983 2.08310 2.09956 2.08360 2.00564 2.10891 2.12293 2.03546 1.90892 2.11111 1.95180 2.08822 1.94224 1.90700 1.92542 1.90582 1.91779 1.86379 1.93892 1.92551 1.91069 1.91416 1.90380 1.86933 1.94433 1.90705 1.92634 1.90284 1.91061 1.87106 1.93866 1.90607 1.92281 1.90741 1.92298 1.86429 1.93856 1.92977 1.90742 1.91396 1.90267 1.86998 1.95162 1.90739 1.92654 1.90002 1.90947 1.86666 1.93969 1.89208 1.94497 1.90713 1.89947 1.87924 1.92958 1.90635 1.89477 1.98256 1.89171 1.85563 1.93591 1.88852 1.94379 1.90378 1.91082 1.87965 1.93132 1.95040 1.89488 1.90610 1.89585 1.88390 2.03482 2.24048 2.00755 2.05295 2.20072 2.02905 2.11944 1.98931 2.17303 -2.99472 -0.05018 -3.11427 -0.00215 -3.10477 -3.13268 -0.02506 0.28579 -2.91019 -2.66825 0.41895 -3.08224 0.11967 0.53647 -2.66144 -3.13738 -0.05211 -0.97388 -3.10049 1.12979 1.13200 -0.99462 -3.04752 -3.10729 1.04928 -1.00363 0.97699 -1.12652 3.10335 -1.12958 3.05009 0.99678 3.11481 1.01130 -1.04202 0.92913 -1.16709 3.05099 3.06234 0.96613 -1.09898 -1.17860 3.00837 0.94326 -0.92597 -3.11977 1.14697 1.18002 -1.01379 -3.03023 -3.06142 1.02797 -0.98847 -0.98369 -3.11274 1.11619 1.12128 -1.00777 -3.06202 -3.11947 1.03467 -1.01958 0.97804 -1.12684 3.10807 -1.12614 3.05216 1.00389 3.11371 1.00884 -1.03944 0.92353 -1.16403 3.05646 3.06175 0.97419 -1.08850 -1.17917 3.01645 0.95376 -0.90271 -3.03096 1.17638 1.20646 -0.92179 -2.99764 -3.04250 1.11244 -0.96342 2.19416 -0.92193 -2.00175 1.16534 0.04593 -3.07016 -2.19563 0.91687 -0.04541 3.06710 2.01275 -1.15793 2.21154 -0.89944 -1.99324 1.17897 0.05952 -3.05146 -2.22332 0.88471 -0.06927 3.03876 1.98137 -1.19379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000013 0.004731 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.813286e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 16 4 17 18 39 18 18 40 41 7 8 19 20 12 21 22 13 23 24 10 11 25 26 14 27 28 15 29 30 16 31 32 16 33 34 17 35 36 17 37 38 1.3883 1.3177 1.4416 1.3171 1.4029 1.0276 1.3315 1.393 1.018 1.026 1.547 1.5469 1.1101 1.107 1.554 1.1068 1.1084 1.5576 1.1084 1.1071 1.5473 1.5473 1.1103 1.1076 1.5553 1.1073 1.1087 1.5558 1.1084 1.1072 1.5175 1.1113 1.1031 1.5257 1.1075 1.1101 1.5169 1.1114 1.1045 1.5187 1.1023 1.111 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 4 1 1 18 2 18 18 40 7 7 7 8 8 19 6 6 6 12 12 21 6 6 6 13 13 23 10 10 10 11 11 25 9 9 9 14 14 27 9 9 9 15 15 29 7 7 7 16 16 31 8 8 8 16 16 33 10 10 10 17 17 35 11 11 11 17 17 37 1 1 12 2 2 14 3 3 4 1 2 3 3 3 4 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 16 17 18 39 39 18 40 41 41 8 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 11 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 17 37 38 37 38 38 12 13 13 14 15 15 4 5 5 119.3971 114.9061 120.8402 121.6284 116.624 109.3706 120.961 111.8382 119.6445 111.2856 109.2616 110.3177 109.1929 109.8819 106.7873 111.0914 110.3212 109.4773 109.6742 109.0798 107.1034 111.3973 109.2667 110.372 109.0217 109.4723 107.2076 111.0764 109.2105 110.1697 109.2865 110.178 106.8158 111.0679 110.5673 109.2887 109.6638 109.0152 107.1422 111.8208 109.2864 110.3801 108.8615 109.4064 106.9517 111.1304 108.4043 111.4392 109.2699 108.8338 107.6805 110.5485 109.2289 108.5611 113.6043 108.3868 106.3147 110.9245 108.2032 111.3719 109.0741 109.4809 107.6963 110.6599 111.7508 108.5716 109.2088 108.6221 107.9368 116.5909 128.3788 115.0106 117.6238 126.0876 116.2617 121.4336 113.9812 124.5054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 3 3 17 4 4 1 1 39 39 2 2 40 40 41 41 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 10 10 35 35 36 36 11 11 37 37 38 1 1 1 1 2 2 2 3 3 3 3 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 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 3 3 16 16 4 17 17 18 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 18 39 12 13 18 14 15 4 5 4 5 3 5 3 4 3 4 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 16 31 32 16 31 32 16 31 32 16 33 34 16 33 34 16 33 34 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 17 35 36 17 35 36 17 35 36 17 37 38 17 37 38 17 37 38 1 13 1 13 1 13 1 12 1 12 1 12 2 15 2 15 2 15 2 14 2 14 2 -171.5716 -2.8427 -178.4093 -0.1169 -177.9108 -179.4639 -1.4278 16.3932 -166.7167 -152.878 24.0121 -176.6074 6.841 30.7178 -152.5023 -179.7613 -2.9814 -55.7859 -177.6315 64.747 64.87 -56.9756 -174.5971 -178.0246 60.1298 -57.4917 55.9706 -64.5461 177.8022 -64.7257 174.7576 57.1059 178.461 57.9443 -59.7075 53.2427 -66.855 174.8159 175.4646 55.3669 -62.9622 -67.5248 172.3776 54.0484 -53.0759 -178.7829 65.6888 67.5847 -58.1223 -173.6506 -175.4274 58.8656 -56.6627 -56.371 -178.3562 63.9433 64.2351 -57.75 -175.4506 -178.741 59.2738 -58.4267 56.0452 -64.5551 178.0884 -64.5159 174.8838 57.5272 178.4104 57.8101 -59.5464 52.9115 -66.6943 175.1219 175.4212 55.8154 -62.3684 -67.5647 172.8295 54.6457 -51.711 -173.6502 67.4134 69.1364 -52.8027 -171.7391 -174.3111 63.7497 -55.1867 125.6628 -52.8601 -114.7543 66.7229 2.5799 -175.943 -125.7376 52.5773 -2.5325 175.7824 115.3918 -66.2932 126.715 -51.5154 -114.2017 67.5679 3.41 -174.8204 -127.3935 50.6663 -3.9741 174.0856 113.5126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.212924 0.000000 1.353914 3.559858 0.000000 2.836161 1.389826 2.359779 0.000000 3.576571 2.650723 2.286550 2.393164 0.000000 4.108788 7.774722 4.805806 6.509569 6.741631 0.000000 3.526573 7.225714 4.559841 5.913057 6.668551 1.529888 0.000000 3.543048 6.842493 3.831926 5.667867 5.499166 1.529946 2.528074 0.000000 7.062659 4.108870 7.032530 4.765678 6.699440 10.003516 9.055461 9.493146 0.000000 7.176334 3.526711 6.854891 4.546962 6.037583 10.242816 9.480772 9.515507 1.529964 0.000000 5.722716 3.543240 5.868528 3.773714 5.953905 8.564024 7.559613 8.147553 1.529951 2.528226 0.000000 2.431440 6.469155 3.632892 5.089811 5.892952 2.527838 1.524036 2.972071 8.607494 9.006328 7.117748 0.000000 2.455333 6.028473 2.639881 4.796124 4.496410 2.529203 2.973363 1.524499 9.074316 9.042438 7.749742 2.576530 0.000000 6.420339 2.431476 5.951935 3.634487 4.946691 9.870757 9.163804 9.047055 2.527934 1.524215 2.972253 8.490874 8.361156 0.000000 4.701477 2.455365 4.756700 2.578503 4.841244 8.077037 7.113354 7.563549 2.529277 2.973539 1.524619 6.407121 6.911678 2.576615 0.000000 1.292249 5.379084 2.214166 4.021970 4.452886 2.878319 2.473740 2.474292 8.086915 8.245834 6.687415 1.507483 1.508818 7.592028 5.823291 0.000000 4.929840 1.292208 4.556839 2.200589 3.938494 8.440471 7.707044 7.666332 2.878432 2.473883 2.474534 6.989767 6.942895 1.507484 1.508947 6.106007 0.000000 2.414024 2.242283 1.384082 1.308533 1.378531 5.967497 5.642000 4.932850 6.016679 5.655001 5.041037 4.796215 3.918391 4.669691 3.886653 3.471957 3.364257 0.000000 4.574103 8.487155 5.276657 7.183056 7.273541 1.096917 2.160979 2.161088 10.885802 11.124491 9.431991 2.812033 2.813752 10.660033 8.840878 3.282710 9.202289 6.549255 0.000000 5.042024 8.445857 5.691782 7.242133 7.495317 1.095825 2.159115 2.159143 10.428867 10.688401 9.009273 3.470780 3.471885 10.446195 8.683158 3.874468 9.062218 6.757086 1.763408 0.000000 4.434580 8.145909 5.561142 6.827615 7.714751 2.161247 1.095656 3.474350 9.689332 10.241681 8.172192 2.155814 3.966452 9.986421 7.802621 3.425295 8.533679 6.641438 2.469803 2.492898 0.000000 3.567675 6.749489 4.538116 5.519228 6.477171 2.154186 1.097289 2.799303 8.262132 8.715282 6.783446 2.154385 3.376802 8.536917 6.508024 2.779830 7.131740 5.411864 3.060033 2.457761 1.763976 0.000000 3.587657 6.323579 3.777839 5.247984 5.215353 2.155370 2.802211 1.097287 8.759725 8.756625 7.459276 3.379290 2.155475 8.408870 7.018009 2.783396 7.088474 4.639477 3.060792 2.457950 3.796268 2.626586 0.000000 4.458184 7.565767 4.534202 6.467383 5.946523 2.158383 3.472569 1.095984 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0.90000 0.76990 1.04031 0.91330 0.94144 0.11267 0.05147 0.23933 1.15982 0.83017 0.89492 0.76471 0.87856 1.11053 0.91378 -0.03824 0.27237 0.30325 1.15904 0.83120 0.82680 0.68955 0.99477 0.94983 1.19922 0.18817 0.14421 0.44384 1.15973 0.83025 0.88941 0.74245 0.84879 1.09385 0.99043 -0.04548 0.27104 0.31715 1.15901 0.83144 0.81561 0.72231 1.00454 0.98387 1.18359 0.21529 0.23175 0.51513 1.17426 0.81426 0.72506 0.60919 0.89054 0.87827 0.90738 0.14798 0.09149 0.16333 1.17425 0.81426 0.72556 0.60679 0.90391 0.89549 0.87936 0.15248 0.14646 0.10097 1.17426 0.81424 0.72520 0.61153 0.91032 0.88355 0.88181 0.15981 0.10056 0.13568 1.17427 0.81425 0.72552 0.60586 0.88030 0.88347 0.91019 0.10501 0.12270 0.17724 1.17426 0.81425 0.72629 0.60255 0.91849 0.86133 0.89588 0.19051 0.04209 0.17194 1.17426 0.81425 0.72519 0.60685 0.87019 0.89677 0.90793 0.08294 0.14569 0.18207 1.17421 0.81418 0.72612 0.63171 0.92996 0.87638 0.89721 0.20122 0.12887 0.12758 1.17417 0.81418 0.72329 0.63826 0.91801 0.90640 0.89148 0.18664 0.16206 0.13404 1.17421 0.81418 0.72633 0.62695 0.88057 0.91238 0.90960 0.13145 0.15338 0.19152 1.17417 0.81417 0.72479 0.63395 0.96639 0.85728 0.88834 0.21899 0.08858 0.14438 1.17441 0.81403 0.76712 0.35977 0.87486 0.87469 0.80707 0.02634 -0.01162 0.16488 1.17443 0.81400 0.77015 0.36806 0.90330 0.87408 0.76960 -0.06168 0.08392 0.17585 1.17436 0.81454 0.79201 0.11646 0.87798 0.85635 0.82634 0.02867 0.13059 0.15316 0.51843 0.28809 0.51942 0.26276 0.51968 0.26784 0.51707 0.26557 0.51685 0.26710 0.51989 0.27089 0.51874 0.29042 0.52041 0.27280 0.52059 0.27539 0.51799 0.27366 0.51799 0.27696 0.52058 0.27815 0.51628 0.27213 0.51393 0.24000 0.52140 0.26686 0.51407 0.26423 0.51630 0.27395 0.51620 0.25991 0.50916 0.19322 0.51508 0.29124 0.50373 0.21268 0.50010 0.21709 0.48147 0.16654 -3.9476 1.9343 1.3661 4.6034 -92.0108 -96.1662 -111.0995 -5.6342 -0.5573 2.0731 7.7480 3.5926 -11.3406 -5.6342 -0.5573 2.0731 -34.2134 59.1305 -6.3068 -21.4159 6.2633 -11.1228 0.6486 0.9737 4.8973 2.4074 -7915.1204 -1340.5011 -495.8991 28.4567 14.4771 -1.3246 35.6650 1.2774 -12.8363 -1587.8403 -1421.6922 -329.5736 1.9375 16.4802 7.9677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235658 0.000000 1.388332 3.604227 0.000000 2.829067 1.441603 2.385197 0.000000 3.630475 2.611620 2.344565 2.411337 0.000000 4.186324 8.401107 5.055887 7.013155 7.274521 0.000000 3.549139 7.651784 4.702793 6.268256 6.965857 1.546986 0.000000 3.648148 7.674500 4.129326 6.354246 6.169263 1.546857 2.554077 0.000000 7.381744 4.185731 7.336194 5.005521 6.764656 11.286468 10.125157 10.986262 0.000000 7.323459 3.563427 7.008389 4.711312 5.985103 11.361539 10.322512 10.867239 1.547280 0.000000 6.094717 3.635769 6.250909 4.038698 6.127149 9.871825 8.668842 9.674162 1.547280 2.551476 0.000000 2.414343 6.463184 3.709399 5.039907 6.025015 2.556988 1.553976 2.991035 8.943867 9.187740 7.480318 0.000000 2.561334 6.489719 2.946440 5.146971 5.078336 2.564516 3.000979 1.557555 9.911789 9.797817 8.629932 2.566750 0.000000 6.526957 2.426612 6.022923 3.732884 4.811579 10.687294 9.799064 10.056908 2.557972 1.555313 2.993397 8.578660 8.872439 0.000000 5.084222 2.529299 5.102394 2.820023 4.981028 9.059467 8.008082 8.728956 2.569879 3.005719 1.555825 6.687772 7.539163 2.578011 0.000000 1.317680 5.533826 2.336596 4.119107 4.678684 2.950423 2.533322 2.534167 8.605359 8.618488 7.257799 1.517470 1.525713 7.826064 6.269597 0.000000 5.073779 1.317064 4.694756 2.326387 3.925421 9.230114 8.332665 8.658559 2.943593 2.530864 2.528685 7.078162 7.460113 1.516933 1.518677 6.359440 0.000000 2.427442 2.263697 1.402884 1.331474 1.392979 6.411951 5.915075 5.517944 6.228955 5.749678 5.325454 4.838077 4.341557 4.689295 4.144187 3.618115 3.456457 0.000000 4.653254 8.876001 5.543467 7.454523 7.809658 1.110136 2.181427 2.180422 11.727229 11.877723 10.286513 2.832434 2.838077 11.144683 9.402330 3.343819 9.658971 6.907134 0.000000 5.132780 9.290460 5.954615 7.934009 8.088813 1.107018 2.192699 2.187000 12.129717 12.185303 10.719719 3.520143 3.523227 11.570723 9.987226 3.963889 10.136233 7.296070 1.779824 0.000000 4.444189 8.432196 5.686970 7.053434 7.958491 2.192601 1.106826 3.515509 10.563812 10.897167 9.064806 2.190444 4.003094 10.469377 8.514172 3.485649 8.996657 6.839622 2.503767 2.538595 0.000000 3.568846 7.434937 4.631411 6.133305 6.734415 2.182936 1.108411 2.832898 9.864442 9.982653 8.454944 2.183918 3.411512 9.551374 7.911276 2.834636 8.142326 5.753126 3.095464 2.509595 1.781922 0.000000 3.668294 7.457204 4.020018 6.222428 5.869020 2.180076 2.828011 1.108380 10.778426 10.565002 9.519897 3.397659 2.186280 9.824305 8.666170 2.832153 8.486639 5.324606 3.092884 2.502418 3.839209 2.655730 0.000000 4.579736 8.467725 4.868365 7.184120 6.743739 2.193310 3.516208 1.107058 11.942967 11.766683 10.661073 3.994596 2.191155 10.879096 9.648857 3.487865 9.507954 6.247780 2.504303 2.530028 4.360066 3.843711 1.783280 0.000000 7.902792 4.638808 7.837247 5.469030 7.245228 11.847173 10.717888 11.544822 1.110344 2.181175 2.182163 9.445073 10.377120 2.827056 2.844929 9.101446 3.326743 6.720317 12.204062 12.742480 11.141913 10.552300 11.421765 12.473275 0.000000 8.142467 5.140052 8.179682 5.913576 7.663485 11.907932 10.671718 11.687046 1.107606 2.191504 2.191611 9.572944 10.697561 3.520800 3.529486 9.341433 3.961707 7.117418 12.385915 12.700380 11.044485 10.350532 11.432520 12.678228 1.780792 0.000000 8.378222 4.461405 7.988277 5.707558 6.771533 12.438099 11.417576 11.903387 2.196368 1.107317 3.516430 10.284394 10.822758 2.191851 4.014249 9.680794 3.484206 6.683464 12.958380 13.258559 12.001140 11.064076 11.582564 12.781611 2.512293 2.535414 0.000000 7.100026 3.587114 6.798944 4.658819 5.794325 11.018229 9.963171 10.524764 2.180970 1.108700 2.820076 8.953113 9.576592 2.184464 3.401161 8.392529 2.831244 5.586188 11.622376 11.772782 10.549418 9.516128 10.123520 11.442360 3.094389 2.511107 1.782995 0.000000 5.784861 3.672166 5.996633 3.962800 5.956514 9.424589 8.178671 9.250825 2.180736 2.825070 1.108426 7.129123 8.342664 3.403520 2.182706 6.943348 2.839049 5.143573 9.937055 10.199047 8.576404 7.843875 8.995913 10.269228 3.094527 2.507103 3.835574 2.640847 0.000000 6.481798 4.559920 6.830028 4.744767 6.986060 10.032397 8.757245 9.990705 2.193872 3.514729 1.107173 7.557771 8.963638 3.997332 2.188863 7.536055 3.480263 6.053226 10.374736 10.882537 9.028394 8.619104 9.914759 10.999983 2.509114 2.534368 4.363481 3.831959 1.780468 0.000000 3.105631 7.008688 4.326225 5.574875 6.640975 2.838637 2.177228 3.422343 9.400111 9.738665 7.919955 1.111310 2.874552 9.069587 7.051010 2.156571 7.553165 5.439795 2.662246 3.843050 2.477069 3.088505 4.095383 4.248931 9.792629 10.065177 10.829573 9.611291 7.698316 7.897378 0.000000 2.467555 6.040533 3.855041 4.673025 6.028270 3.522629 2.210157 3.977058 8.102798 8.454871 6.605959 1.103100 3.496434 7.985796 5.961645 2.144833 6.497455 4.737825 3.855802 4.372359 2.568188 2.503737 4.197357 5.026503 8.631136 8.666873 9.560772 8.212050 6.222340 6.618739 1.787866 0.000000 2.787685 6.171810 2.611675 4.950549 4.403283 3.516041 4.006097 2.188308 9.893427 9.617453 8.723971 3.538423 1.107478 8.589122 7.554931 2.215282 7.261575 3.934245 3.837663 4.352445 5.051605 4.239701 2.499746 2.510865 10.351243 10.728070 10.592421 9.400023 8.459992 9.175636 3.894992 4.344975 0.000000 3.219826 7.029828 3.643761 5.672079 5.735577 2.839129 3.418631 2.181513 10.374738 10.346243 9.071376 2.858913 1.110080 9.360401 7.904965 2.151405 7.928849 4.969802 2.661536 3.841580 4.242536 4.096353 3.091927 2.487515 10.742612 11.198196 11.368668 10.225028 8.893906 9.323229 2.721174 3.849504 1.774679 0.000000 7.121617 3.110311 6.614024 4.327880 5.418814 11.297703 10.439785 10.670340 2.835202 2.175805 3.425454 9.130427 9.393083 1.111384 2.894746 8.382884 2.153632 5.302935 11.668015 12.231469 11.090423 10.286994 10.528352 11.459455 2.651492 3.836501 2.478099 3.087691 4.101052 4.252835 9.509801 8.559784 9.103885 9.773219 0.000000 6.718455 2.499979 6.014910 3.936648 4.426477 10.857842 10.073865 10.092906 3.524552 2.211568 3.980344 8.921717 8.942375 1.104524 3.507623 8.023311 2.153737 4.622174 11.367022 11.709772 10.826405 9.770403 9.788996 10.856796 3.851575 4.373469 2.565416 2.507394 4.204218 5.030214 9.473692 8.418480 8.535799 9.490334 1.789254 0.000000 4.145564 2.658240 4.367909 2.345481 4.724225 8.016978 6.947891 7.761599 3.533222 3.982606 2.215129 5.608680 6.593858 3.502397 1.102328 5.270831 2.150138 3.647713 8.338042 8.953005 7.436060 6.902336 7.749772 8.702903 3.871773 4.378358 5.037252 4.186850 2.498933 2.575287 5.959577 4.876720 6.709234 6.942303 3.886651 4.293080 0.000000 5.706629 3.186529 5.707345 3.494198 5.567229 9.636488 8.633634 9.316413 2.860891 3.449637 2.180840 7.223737 8.029919 2.895026 1.111039 6.820165 2.149043 4.776177 9.870187 10.615100 9.107499 8.653588 9.359266 10.192541 2.687622 3.860391 4.286412 4.110146 3.088646 2.476121 7.435916 6.542960 8.042935 8.261821 2.771799 3.885563 1.789941 0.000000 2.116566 4.325428 1.027638 3.245720 2.496097 4.971837 4.938514 3.806619 8.241077 7.825285 7.213761 4.094918 2.614213 6.742985 6.005743 2.588946 5.493474 2.077555 5.415149 5.840257 5.984051 4.932641 3.743837 4.349409 8.705259 9.113854 8.759346 7.629558 6.988581 7.810976 4.623047 4.478025 1.933414 3.284249 7.284087 6.626266 5.311941 6.538749 0.000000 3.905091 3.547907 2.581801 3.286214 1.018000 7.097502 6.939452 5.871516 7.627398 6.786472 6.989070 6.191162 4.958917 5.686502 5.919908 4.784879 4.863124 2.106125 7.703342 7.820310 7.984636 6.636774 5.458485 6.355897 8.168194 8.475733 7.544561 6.486209 6.715469 7.855618 6.872476 6.311578 4.167810 5.710085 6.344296 5.205509 5.617413 6.556374 2.445830 0.000000 4.421035 2.135868 3.238766 2.533599 1.025996 8.231740 7.831175 7.171167 6.167254 5.239504 5.740101 6.835235 6.063705 4.017321 4.651064 5.561677 3.382503 2.014036 8.765976 9.050879 8.787280 7.569270 6.853375 7.766297 6.620255 7.075497 5.936324 5.098683 5.639025 6.681668 7.441664 6.723161 5.416251 6.690458 4.620257 3.504086 4.625232 5.207818 3.496978 1.766977 0.000000 0.9273087 0.1401638 0.1254660 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 9903 LenP2D= 31050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.03D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -781.399125740453 -781.467977072561 -0.068851332108 -781.724683334359 -0.256706261799 -781.739523532653 -0.014840198294 -781.803503696619 -0.063980163966 -781.804291570921 -0.000787874301 -781.804539592821 -0.000248021900 -781.804587160583 -0.000047567762 -781.804589841294 -0.000002680711 -781.804518692213 0.000071149081 -781.804519043492 -0.000000351280 -781.804518945251 0.000000098241 -781.804519103129 -0.000000157877 -781.804519110255 -0.000000007126 -781.804519110409 -0.000000000155 -781.804519110514 -0.000000000105 -781.804519110539 -0.000000000025 -781.804519111 17 7.791822167884e+02 -4.446775976560e+03 1.572578841419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 4160749568 MDV= 3831574819 LenX= 3831574819 LenY= 3831523302 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55311759e+00 7.61025086e-01 5.37466747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1 1 1 1 0.020221558 -0.033701151 -0.011566925 0.002415028 0.021913626 0.014024396 0.016376342 0.028374906 0.001051310 -0.029296896 -0.006526966 -0.006163369 -0.001020646 0.019413131 0.005963681 -0.000038971 -0.002586154 0.003190416 -0.006317196 -0.005799536 0.003343640 -0.010175556 -0.004618715 0.006042581 0.000658219 -0.003197977 0.004257482 0.008207357 -0.004978545 0.002060092 0.007888115 -0.007533897 -0.000192134 0.008672032 0.007420847 -0.000396462 -0.013305180 -0.006308703 -0.000605514 -0.011259767 0.002920038 0.000190826 0.008564593 -0.008198166 -0.001038606 -0.019546023 0.001372712 -0.002047931 0.013029408 -0.011752592 -0.009280435 0.001708724 0.010578688 -0.004211657 -0.006610570 0.002289056 -0.004258022 -0.003723686 -0.003634332 0.005336377 -0.002965077 -0.006542527 -0.002184135 0.005536745 -0.002503438 0.003110075 0.005574143 -0.001055291 0.003715215 -0.003737511 0.004518570 0.004959180 0.003985789 -0.000401583 -0.007266314 0.004162874 -0.006032703 0.003875221 0.007789430 0.001194507 0.002408642 -0.003218142 0.000830095 0.006389421 -0.004226842 -0.000139333 0.005959299 -0.001986106 -0.007306780 -0.002629186 -0.008158858 -0.000795132 -0.005949649 0.004883761 -0.000317032 -0.004102283 0.007771415 0.005020779 -0.000480158 -0.009228376 0.003889152 -0.002421719 0.007410527 -0.000143148 -0.006761297 -0.000777207 0.006827446 0.001179960 -0.005683819 0.010389827 0.000940476 0.005432403 -0.002634797 -0.008747263 -0.002813056 0.006479500 0.003626966 -0.002082042 0.001248586 0.001507035 0.005883064 -0.007972967 -0.002829230 0.033701151 0.008291526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.837001986515 -781.837013753581 -0.000011767066 -781.837013747756 0.000000005826 -781.837013831308 -0.000000083553 -781.837013838393 -0.000000007085 -781.837013841011 -0.000000002618 -781.837013841071 -0.000000000060 -781.837013841108 -0.000000000037 -781.837013841 8 7.779202961728e+02 -4.368526981899e+03 1.534175973537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 4160749568 MDV= 3831574819 LenX= 3831574819 LenY= 3831523302 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.043847 -14.022181 -13.999039 -13.990700 -13.970798 -9.985839 -9.931393 -9.914375 -9.911473 -9.903362 -9.895854 -9.893173 -9.891549 -9.883275 -9.882311 -9.880748 -9.880084 -9.872887 -0.932009 -0.881668 -0.827488 -0.771327 -0.748410 -0.730704 -0.705669 -0.677500 -0.657450 -0.646162 -0.620620 -0.566476 -0.546921 -0.542793 -0.530537 -0.510604 -0.501796 -0.484573 -0.459242 -0.454652 -0.434349 -0.414974 -0.407752 -0.392639 -0.389455 -0.387199 -0.377492 -0.369816 -0.362142 -0.355042 -0.347082 -0.344801 -0.338799 -0.326765 -0.321008 -0.309653 -0.305914 -0.291302 -0.288135 -0.281154 -0.277231 -0.276429 -0.273725 -0.259534 -0.254289 -0.244667 -0.212406 -0.193669 -0.159655 -0.156377 -0.036268 -0.013584 0.037649 0.045583 0.083465 0.095347 0.101857 0.106512 0.110708 0.113840 0.116220 0.120829 0.122633 0.129366 0.133860 0.136770 0.140854 0.146726 0.157702 0.161107 0.166300 0.173059 0.175535 0.181679 0.185861 0.190239 0.194945 0.196782 0.198044 0.202630 0.206168 0.209885 0.215728 0.218320 0.220333 0.230587 0.232721 0.235372 0.244055 0.246856 0.259380 0.261757 0.274928 0.285033 0.289786 0.294043 0.299088 0.302504 0.306585 0.315738 0.320061 0.322009 0.331950 0.343490 0.353242 0.361651 0.369081 0.373716 0.377805 0.382989 0.394810 0.401384 0.410312 0.420573 0.426388 0.435060 0.437289 0.451069 0.454876 0.464847 0.466167 0.471274 0.488963 0.490893 0.494009 0.501303 0.506975 0.511478 0.519733 0.534228 0.543569 0.555717 0.566969 0.571048 0.578096 0.608920 0.622359 0.653691 0.691011 0.695290 0.710601 0.718044 0.740092 0.746217 0.750188 0.767242 0.770858 0.825327 0.847910 0.856484 0.873417 0.909594 0.926951 0.944709 0.956140 0.961159 0.969949 0.979984 0.991029 1.012385 1.016687 1.026569 1.040420 1.049599 1.075735 1.079114 1.105004 1.110128 1.120694 1.127176 1.133843 1.155122 1.164519 1.174068 1.179990 1.191276 1.229429 1.236470 1.265863 1.271748 1.290068 1.341970 1.351261 1.366453 1.417441 1.443504 1.447502 1.461177 1.503026 1.526863 22.400592 22.427998 22.443152 22.569926 22.586435 22.605577 22.624316 22.646782 22.660165 22.673427 22.675106 22.680738 22.698486 31.448290 31.491054 31.538947 31.555899 31.568456 22.045857 22.046753 22.046635 22.046544 22.046765 15.959009 15.955966 15.955631 15.956983 15.958665 15.958584 15.958487 15.956708 15.958681 15.956666 15.958707 15.958593 15.956467 1.964442 1.967421 1.958802 1.718559 1.634889 1.607295 1.698640 1.404508 1.408247 1.574013 1.599520 1.509627 1.570436 1.439499 1.539540 1.338118 1.363335 1.485967 1.197221 1.372271 1.338946 1.374766 1.060995 1.053567 1.085677 1.130740 1.105407 1.236904 1.098249 1.210183 1.256225 1.314341 1.214892 1.395482 1.164573 1.334770 1.164603 1.246802 1.231260 1.197308 1.343968 1.299187 1.439539 1.337038 1.399603 1.621998 1.883044 1.723781 1.714306 1.947943 1.769606 1.857097 1.869982 1.577941 1.517723 1.077075 1.062901 1.318315 1.298191 1.039655 1.245604 1.182667 1.244819 1.226017 1.217162 1.655694 1.052900 1.153222 0.987627 1.409124 1.683467 1.534681 1.565535 1.532378 1.327855 1.382018 1.608515 1.411231 1.329839 1.296704 1.463276 1.453905 1.059766 1.344764 1.343678 1.141034 1.505318 1.165324 1.463512 1.372965 1.433598 1.494181 1.352195 1.288253 1.285216 1.435246 1.506794 1.215250 1.289456 1.452946 1.450681 1.328994 1.393346 1.564272 1.523983 1.618158 1.819568 1.572662 1.422344 1.606142 1.620509 2.006091 1.380074 2.689194 2.321123 2.382080 2.336858 2.428238 2.278757 2.371654 2.436241 2.442050 2.370420 2.389354 2.687934 2.572664 2.255721 2.366182 2.279712 2.442622 2.423653 2.257796 2.397975 2.083941 2.399022 1.933501 1.858448 2.254583 1.985998 1.797573 1.586579 2.229783 2.156559 2.342443 2.160597 2.465888 2.328901 2.517003 2.818593 2.867042 2.704142 2.975578 2.673070 3.066635 3.040772 3.078855 2.994595 2.957029 3.035654 3.041531 3.070108 2.962698 2.871916 2.693190 2.790461 2.722166 2.594311 2.584249 2.594304 2.570123 2.531647 2.756167 2.715357 2.749897 2.760320 2.701015 2.728597 2.722210 2.660060 2.669907 2.703753 2.990749 3.082689 3.029074 3.357139 3.199174 2.933642 4.052682 3.858001 3.915533 57.400723 57.422585 57.422726 57.414003 57.414118 57.412049 57.411572 57.373193 57.376887 57.384234 57.365525 57.387665 57.390107 80.082786 80.082062 80.050794 80.083761 80.049159 7.779202961728D+02 PT7531.100S Thu May 4 12:00:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H 0.041614 -0.089874 -0.426630 -0.097612 -0.662546 -0.401759 -0.399543 -0.396948 -0.398813 -0.397593 -0.406149 -0.507440 -0.548525 -0.520580 -0.511049 0.148462 0.128286 0.229541 0.193479 0.217822 0.212473 0.217354 0.216056 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218 219 220 221 222 223 224 225 226 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15994 0.83005 0.90653 0.77021 1.04436 0.94472 0.86842 0.10904 0.07900 0.25357 1.15990 0.83014 0.89592 0.78282 0.86353 1.05030 0.95317 -0.01982 0.30075 0.32270 1.15912 0.83119 0.82593 0.71401 0.96848 0.92694 1.21162 0.16550 0.13393 0.47917 1.15990 0.83014 0.89702 0.78826 0.82473 1.05098 0.99334 -0.01586 0.28149 0.31318 1.15910 0.83133 0.82177 0.74082 1.01888 1.03585 1.08953 0.24564 0.32027 0.38323 1.17431 0.81428 0.72406 0.62383 0.88550 0.85335 0.91357 0.14775 0.05822 0.19472 1.17431 0.81427 0.72456 0.62300 0.85932 0.89298 0.89808 0.07140 0.15135 0.18123 1.17432 0.81427 0.72468 0.62461 0.87498 0.88199 0.88964 0.11034 0.11118 0.17107 1.17431 0.81428 0.72409 0.62313 0.87280 0.88271 0.89522 0.11434 0.12727 0.15786 1.17432 0.81427 0.72472 0.62352 0.90380 0.85343 0.89027 0.17340 0.05878 0.17234 1.17432 0.81427 0.72397 0.62668 0.85702 0.87899 0.91178 0.06399 0.14295 0.19911 1.17426 0.81419 0.72434 0.65517 0.91218 0.87157 0.89254 0.15452 0.13679 0.16460 1.17425 0.81421 0.72126 0.65295 0.87594 0.89486 0.90493 0.12783 0.15525 0.19709 1.17427 0.81418 0.72467 0.65000 0.86940 0.89516 0.91020 0.11423 0.14618 0.20501 1.17423 0.81422 0.72219 0.65547 0.94987 0.85061 0.88572 0.21101 0.09663 0.16202 1.17440 0.81416 0.76124 0.36546 0.85607 0.90413 0.78924 0.01994 -0.01695 0.19706 1.17449 0.81405 0.77152 0.37059 0.89412 0.84554 0.78214 -0.06288 0.08794 0.15277 1.17442 0.81453 0.79271 0.15186 0.85847 0.84772 0.82608 -0.00557 0.12387 0.16788 0.51279 0.29805 0.51459 0.27250 0.51494 0.27869 0.51293 0.27984 0.51294 0.28264 0.51492 0.27885 0.51308 0.30178 0.51488 0.27894 0.51533 0.28440 0.51311 0.28316 0.51303 0.28073 0.51515 0.28375 0.51062 0.28942 0.51071 0.24505 0.51839 0.28509 0.50818 0.26710 0.50991 0.29008 0.51210 0.26676 0.50651 0.20830 0.50903 0.29379 0.49511 0.23430 0.49527 0.21441 0.47405 0.17800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H 0.034166 -0.139401 -0.415905 -0.123178 -0.646424 -0.389595 -0.390498 -0.377085 -0.386010 -0.388852 -0.393082 -0.500157 -0.518577 -0.503308 -0.521962 0.135243 0.169730 0.248042 0.189163 0.212916 0.206368 0.207233 0.204426 0.206234 0.185142 0.206182 0.200274 0.203732 0.206241 0.201103 0.199960 0.244241 0.196524 0.224719 0.200009 0.221140 0.285195 0.197183 0.270593 0.290324 0.347951 0.00000 -1.17882258e+00 6.43745083e-01 4.31705797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9963 1.6362 1.0973 3.5859 -88.1825 -102.0565 -106.7447 -4.8079 -1.2667 5.8558 10.8120 -3.0619 -7.7502 -4.8079 -1.2667 5.8558 -30.2474 37.5716 -37.9422 -12.0006 7.5475 -21.4606 -0.9933 16.8147 4.5370 -1.4152 -9482.2784 -1341.5235 -369.8577 65.0595 114.2250 50.4195 -60.3029 122.5122 -106.2482 -1839.8316 -1685.4989 -259.0122 -41.3520 48.3884 20.1076 0 -781.8370138 8.099E-9 1.789E-5 8.0384923,-2.2764314,-5.7620609,-3.5745498,-0.9417737,4.3536621 C01 [X(C13H23N5)] -1.1788226 0.6437451 0.4317058 @ 0.000007123 -0.000061693 -0.000014321 -0.000057452 -0.000045270 -0.000007812 -0.000051198 0.000040779 0.000004465 0.000024617 0.000053709 0.000010681 -0.000001035 0.000063044 0.000001061 0.000009517 -0.000002990 0.000001468 -0.000011531 0.000005394 0.000007510 0.000007718 0.000001213 -0.000010704 -0.000005090 -0.000012289 0.000006414 -0.000006068 0.000010931 -0.000003192 0.000006878 -0.000007489 0.000008183 0.000004633 0.000000515 0.000011040 -0.000007216 0.000011969 0.000012732 0.000001350 0.000005061 -0.000019681 -0.000004555 0.000020394 -0.000008852 0.000022547 0.000027234 -0.000008402 0.000006262 -0.000012606 0.000027626 0.000002706 -0.000092720 -0.000046684 0.000000405 -0.000003275 0.000003742 -0.000003044 0.000003577 0.000002628 0.000000830 0.000002091 0.000007712 0.000001141 0.000007208 0.000005229 -0.000004458 0.000006131 -0.000003297 -0.000001187 -0.000000157 -0.000003481 -0.000000619 -0.000004407 0.000008453 0.000000464 0.000001812 0.000009362 -0.000004904 0.000005704 -0.000000586 0.000000317 0.000003803 0.000002812 0.000002826 0.000000372 0.000008624 -0.000004465 -0.000001826 0.000010725 0.000012430 -0.000008058 -0.000000471 -0.000001689 -0.000004006 0.000006462 0.000018357 -0.000000499 -0.000004294 0.000004576 -0.000008084 -0.000001490 0.000005439 -0.000001055 -0.000003467 -0.000000226 0.000001530 -0.000006481 0.000005058 -0.000006753 0.000006089 0.000007316 -0.000012951 0.000004831 0.000002999 0.000007223 -0.000006096 -0.000004372 0.000001102 -0.000006224 0.000013601 0.000005331 -0.000012314 226.17259999999987 AuxInfo=1/0/N:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000037316 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.17259999999987 0 1 AuxInfo=1/0/N:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6217.inp" -scrdir="/scratch/" chk=000037316-Freq.chk nprocshared=8 mem=31GB #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 000037316 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000243 0.000057 0.066607 0.026966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.951755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.5936896680 226 524 226 68 68 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235659 0.000000 1.388332 3.604226 0.000000 2.829068 1.441603 2.385197 0.000000 3.630475 2.611620 2.344565 2.411337 0.000000 4.186324 8.401107 5.055887 7.013156 7.274521 0.000000 3.549138 7.651784 4.702793 6.268256 6.965857 1.546986 0.000000 3.648148 7.674501 4.129327 6.354247 6.169263 1.546857 2.554077 0.000000 7.381744 4.185731 7.336193 5.005520 6.764656 11.286467 10.125156 10.986262 0.000000 7.323460 3.563428 7.008389 4.711312 5.985103 11.361540 10.322512 10.867240 1.547280 0.000000 6.094717 3.635769 6.250908 4.038698 6.127149 9.871825 8.668841 9.674162 1.547281 2.551477 0.000000 2.414342 6.463183 3.709399 5.039907 6.025014 2.556988 1.553976 2.991035 8.943867 9.187740 7.480318 0.000000 2.561334 6.489719 2.946441 5.146972 5.078335 2.564516 3.000979 1.557556 9.911789 9.797817 8.629931 2.566750 0.000000 6.526957 2.426612 6.022922 3.732883 4.811579 10.687294 9.799063 10.056908 2.557972 1.555313 2.993397 8.578660 8.872439 0.000000 5.084223 2.529299 5.102394 2.820023 4.981029 9.059467 8.008082 8.728956 2.569879 3.005720 1.555825 6.687772 7.539163 2.578011 0.000000 1.317680 5.533826 2.336597 4.119108 4.678684 2.950422 2.533322 2.534167 8.605358 8.618489 7.257798 1.517469 1.525714 7.826064 6.269597 0.000000 5.073779 1.317065 4.694756 2.326386 3.925423 9.230115 8.332664 8.658559 2.943592 2.530864 2.528685 7.078162 7.460113 1.516933 1.518676 6.359440 0.000000 2.427442 2.263697 1.402883 1.331474 1.392980 6.411950 5.915075 5.517944 6.228955 5.749678 5.325454 4.838076 4.341556 4.689295 4.144187 3.618115 3.456458 0.000000 4.653253 8.876000 5.543467 7.454523 7.809657 1.110135 2.181427 2.180422 11.727228 11.877723 10.286513 2.832434 2.838077 11.144683 9.402330 3.343818 9.658970 6.907133 0.000000 5.132780 9.290460 5.954616 7.934010 8.088813 1.107018 2.192699 2.187000 12.129717 12.185303 10.719719 3.520143 3.523228 11.570723 9.987227 3.963889 10.136234 7.296070 1.779823 0.000000 4.444189 8.432197 5.686970 7.053435 7.958492 2.192601 1.106827 3.515510 10.563812 10.897167 9.064805 2.190445 4.003095 10.469377 8.514173 3.485650 8.996657 6.839622 2.503767 2.538595 0.000000 3.568846 7.434937 4.631411 6.133305 6.734415 2.182937 1.108411 2.832899 9.864442 9.982654 8.454944 2.183918 3.411513 9.551374 7.911276 2.834636 8.142326 5.753126 3.095463 2.509595 1.781922 0.000000 3.668293 7.457203 4.020018 6.222428 5.869019 2.180076 2.828011 1.108379 10.778425 10.565002 9.519896 3.397659 2.186280 9.824304 8.666170 2.832153 8.486639 5.324605 3.092883 2.502419 3.839210 2.655731 0.000000 4.579736 8.467726 4.868366 7.184120 6.743739 2.193309 3.516209 1.107059 11.942967 11.766683 10.661073 3.994596 2.191155 10.879097 9.648858 3.487865 9.507955 6.247780 2.504303 2.530028 4.360066 3.843711 1.783280 0.000000 7.902792 4.638808 7.837246 5.469029 7.245228 11.847174 10.717887 11.544823 1.110344 2.181175 2.182163 9.445073 10.377120 2.827056 2.844929 9.101445 3.326743 6.720318 12.204062 12.742481 11.141913 10.552299 11.421764 12.473275 0.000000 8.142467 5.140051 8.179681 5.913575 7.663485 11.907931 10.671718 11.687046 1.107605 2.191504 2.191611 9.572943 10.697560 3.520800 3.529485 9.341432 3.961706 7.117417 12.385914 12.700380 11.044485 10.350531 11.432519 12.678228 1.780791 0.000000 8.378222 4.461405 7.988276 5.707558 6.771534 12.438099 11.417576 11.903388 2.196368 1.107316 3.516431 10.284393 10.822758 2.191851 4.014249 9.680794 3.484206 6.683465 12.958379 13.258559 12.001140 11.064076 11.582563 12.781611 2.512293 2.535414 0.000000 7.100026 3.587114 6.798944 4.658819 5.794325 11.018229 9.963171 10.524765 2.180969 1.108699 2.820076 8.953112 9.576593 2.184464 3.401161 8.392530 2.831244 5.586188 11.622376 11.772783 10.549419 9.516129 10.123520 11.442360 3.094388 2.511107 1.782994 0.000000 5.784861 3.672167 5.996632 3.962800 5.956515 9.424590 8.178670 9.250825 2.180735 2.825070 1.108425 7.129123 8.342665 3.403520 2.182706 6.943347 2.839048 5.143573 9.937055 10.199047 8.576404 7.843875 8.995913 10.269228 3.094527 2.507102 3.835574 2.640847 0.000000 6.481798 4.559920 6.830028 4.744767 6.986060 10.032397 8.757245 9.990706 2.193872 3.514729 1.107172 7.557771 8.963638 3.997332 2.188863 7.536055 3.480263 6.053226 10.374736 10.882537 9.028395 8.619104 9.914759 10.999984 2.509114 2.534367 4.363481 3.831959 1.780468 0.000000 3.105631 7.008688 4.326226 5.574876 6.640975 2.838637 2.177228 3.422343 9.400111 9.738666 7.919955 1.111311 2.874552 9.069587 7.051011 2.156571 7.553166 5.439795 2.662245 3.843050 2.477070 3.088505 4.095383 4.248931 9.792630 10.065177 10.829574 9.611291 7.698316 7.897379 0.000000 2.467554 6.040533 3.855041 4.673026 6.028270 3.522629 2.210157 3.977058 8.102797 8.454871 6.605959 1.103100 3.496435 7.985795 5.961645 2.144833 6.497455 4.737825 3.855802 4.372359 2.568189 2.503737 4.197357 5.026504 8.631136 8.666872 9.560772 8.212050 6.222340 6.618739 1.787867 0.000000 2.787685 6.171810 2.611675 4.950549 4.403283 3.516040 4.006097 2.188308 9.893426 9.617454 8.723971 3.538422 1.107477 8.589121 7.554931 2.215282 7.261575 3.934244 3.837662 4.352445 5.051605 4.239701 2.499745 2.510865 10.351243 10.728069 10.592421 9.400023 8.459992 9.175636 3.894992 4.344975 0.000000 3.219826 7.029828 3.643761 5.672079 5.735577 2.839129 3.418631 2.181513 10.374737 10.346244 9.071376 2.858913 1.110080 9.360400 7.904965 2.151405 7.928849 4.969802 2.661536 3.841581 4.242536 4.096353 3.091926 2.487515 10.742612 11.198195 11.368668 10.225029 8.893906 9.323230 2.721174 3.849504 1.774678 0.000000 7.121618 3.110311 6.614024 4.327880 5.418815 11.297704 10.439785 10.670340 2.835202 2.175805 3.425454 9.130427 9.393083 1.111384 2.894746 8.382884 2.153632 5.302936 11.668015 12.231470 11.090423 10.286994 10.528352 11.459456 2.651491 3.836500 2.478099 3.087691 4.101052 4.252835 9.509802 8.559784 9.103885 9.773219 0.000000 6.718455 2.499979 6.014909 3.936647 4.426477 10.857842 10.073864 10.092906 3.524552 2.211569 3.980344 8.921717 8.942375 1.104524 3.507623 8.023311 2.153738 4.622174 11.367022 11.709772 10.826405 9.770403 9.788995 10.856796 3.851575 4.373469 2.565416 2.507394 4.204218 5.030214 9.473692 8.418480 8.535799 9.490334 1.789254 0.000000 4.145565 2.658240 4.367908 2.345481 4.724225 8.016978 6.947891 7.761600 3.533222 3.982606 2.215129 5.608680 6.593858 3.502397 1.102328 5.270831 2.150137 3.647713 8.338042 8.953005 7.436061 6.902336 7.749772 8.702904 3.871773 4.378357 5.037252 4.186850 2.498932 2.575287 5.959577 4.876721 6.709234 6.942303 3.886651 4.293080 0.000000 5.706629 3.186529 5.707345 3.494198 5.567230 9.636488 8.633633 9.316413 2.860891 3.449638 2.180841 7.223736 8.029919 2.895026 1.111039 6.820165 2.149042 4.776177 9.870186 10.615100 9.107499 8.653588 9.359266 10.192541 2.687622 3.860391 4.286412 4.110146 3.088646 2.476121 7.435916 6.542960 8.042934 8.261821 2.771799 3.885563 1.789941 0.000000 2.116566 4.325427 1.027638 3.245720 2.496097 4.971837 4.938514 3.806619 8.241077 7.825285 7.213761 4.094918 2.614213 6.742984 6.005743 2.588946 5.493474 2.077554 5.415149 5.840257 5.984052 4.932642 3.743837 4.349409 8.705258 9.113854 8.759346 7.629558 6.988581 7.810976 4.623048 4.478026 1.933414 3.284249 7.284087 6.626266 5.311941 6.538749 0.000000 3.905091 3.547907 2.581800 3.286214 1.018000 7.097502 6.939451 5.871516 7.627398 6.786473 6.989070 6.191162 4.958917 5.686503 5.919909 4.784879 4.863124 2.106126 7.703342 7.820310 7.984637 6.636775 5.458484 6.355897 8.168194 8.475733 7.544561 6.486210 6.715469 7.855618 6.872476 6.311578 4.167810 5.710085 6.344296 5.205509 5.617414 6.556374 2.445829 0.000000 4.421035 2.135867 3.238765 2.533598 1.025995 8.231739 7.831175 7.171166 6.167253 5.239504 5.740101 6.835234 6.063704 4.017321 4.651064 5.561676 3.382503 2.014036 8.765975 9.050879 8.787280 7.569270 6.853374 7.766296 6.620254 7.075496 5.936324 5.098684 5.639025 6.681668 7.441664 6.723160 5.416250 6.690457 4.620257 3.504086 4.625232 5.207818 3.496977 1.766977 0.000000 C13H23N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:6,9,7,8,10,11,12,13,14,15,16,17,18,5,1,2,3,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,15.2,16.2,18.2/rA:41N2N2NN2NCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s6;;s9;s9;s7;s8;s10;s11;s1s12s13;s2s14s15;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9273087 0.1401638 0.1254660 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= 11935 NPrTT= 59787 LenC2= 9903 LenP2D= 31050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.03D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -781.462855449771 -781.514303966438 -0.051448516667 -781.751803407813 -0.237499441375 -781.736309767630 0.015493640184 -781.834678705895 -0.098368938265 -781.836584130310 -0.001905424415 -781.836812592302 -0.000228461992 -781.836912158549 -0.000099566247 -781.836918405815 -0.000006247265 -781.836935910161 -0.000017504346 -781.836935839322 0.000000070839 -781.836936147373 -0.000000308051 -781.836936247837 -0.000000100464 -781.836936262307 -0.000000014470 -781.836936262561 -0.000000000254 -781.836936262562 0.000000000000 -781.836936262582 -0.000000000020 -781.836936263 17 7.779206698346e+02 -4.368527460000e+03 1.534176164235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023558. IVT= 175404 IEndB= 175404 NGot= 4160749568 MDV= 3831574439 LenX= 3831574439 LenY= 3831522922 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860168. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.40D+02 1.76D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.43D+02 2.21D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.33D-01 4.17D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.86D-05 8.58D-04. 59 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.04D-09 1.34D-05. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.83D-13 6.40D-08. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.22D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 556 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.852 -6.363 179.702 -0.361 6.719 122.204 458.968 -24.552 309.384 -3.885 23.475 210.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1882.700S Thu May 4 12:04:22 2017 -14.04385 -14.02217 -13.99903 -13.99070 -13.97080 -9.98584 -9.93138 -9.91437 -9.91147 -9.90335 -9.89585 -9.89317 -9.89155 -9.88327 -9.88231 -9.88075 -9.88008 -9.87289 -0.93201 -0.88166 -0.82748 -0.77132 -0.74841 -0.73070 -0.70567 -0.67750 -0.65745 -0.64616 -0.62062 -0.56647 -0.54692 -0.54279 -0.53054 -0.51060 -0.50180 -0.48457 -0.45923 -0.45465 -0.43434 -0.41497 -0.40775 -0.39264 -0.38945 -0.38720 -0.37749 -0.36982 -0.36214 -0.35504 -0.34708 -0.34480 -0.33880 -0.32676 -0.32101 -0.30965 -0.30591 -0.29130 -0.28813 -0.28116 -0.27723 -0.27643 -0.27372 -0.25953 -0.25429 -0.24467 -0.21240 -0.19366 -0.15965 -0.15638 -0.03626 -0.01357 0.03765 0.04559 0.08347 0.09536 0.10185 0.10651 0.11071 0.11385 0.11622 0.12083 0.12263 0.12937 0.13386 0.13677 0.14085 0.14673 0.15771 0.16113 0.16630 0.17306 0.17554 0.18169 0.18586 0.19024 0.19494 0.19678 0.19805 0.20264 0.20617 0.20988 0.21573 0.21832 0.22034 0.23059 0.23272 0.23537 0.24406 0.24686 0.25938 0.26177 0.27496 0.28503 0.28979 0.29406 0.29910 0.30251 0.30659 0.31574 0.32007 0.32201 0.33196 0.34348 0.35326 0.36165 0.36907 0.37373 0.37782 0.38301 0.39482 0.40141 0.41036 0.42058 0.42640 0.43508 0.43730 0.45107 0.45488 0.46485 0.46619 0.47129 0.48897 0.49091 0.49401 0.50131 0.50700 0.51148 0.51975 0.53423 0.54358 0.55572 0.56702 0.57105 0.57812 0.60892 0.62235 0.65371 0.69102 0.69528 0.71062 0.71810 0.74014 0.74622 0.75018 0.76724 0.77088 0.82532 0.84792 0.85650 0.87341 0.90961 0.92695 0.94471 0.95614 0.96116 0.96995 0.98000 0.99103 1.01238 1.01668 1.02657 1.04043 1.04961 1.07574 1.07911 1.10501 1.11013 1.12069 1.12718 1.13384 1.15512 1.16452 1.17408 1.17999 1.19128 1.22942 1.23647 1.26587 1.27175 1.29006 1.34197 1.35127 1.36645 1.41746 1.44349 1.44749 1.46115 1.50303 1.52685 22.40059 22.42801 22.44316 22.56993 22.58644 22.60558 22.62432 22.64679 22.66017 22.67343 22.67511 22.68074 22.69849 31.44829 31.49106 31.53896 31.55590 31.56846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H 0.034111 -0.139483 -0.415970 -0.123166 -0.646468 -0.389332 -0.390641 -0.377048 -0.385917 -0.388836 -0.393019 -0.500411 -0.518805 -0.503366 -0.522213 0.135693 0.170033 0.248053 0.189082 0.212868 0.206393 0.207249 0.204413 0.206235 0.185113 0.206160 0.200272 0.203715 0.206204 0.201085 0.200004 0.244266 0.196532 0.224735 0.199975 0.221154 0.285251 0.197195 0.270601 0.290322 0.347962 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 0.034111 -0.139483 -0.145368 -0.123166 -0.008185 0.012618 0.023001 0.033599 0.005357 0.015151 0.014269 -0.056141 -0.097539 -0.082237 -0.039767 0.135693 0.170033 0.248053 0.00000 -1.19934854e+00 7.02380389e-01 2.41489206e-01 3.04851588e+02 -6.36287511e+00 1.79701817e+02 -3.61144424e-01 6.71873419e+00 1.22204321e+02 -13.9934 -8.8790 -3.5881 -0.0005 0.0002 0.0005 16.8403 25.7495 37.1336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2281 24.9897 37.0744 53.3423 60.8325 102.7602 122.7974 139.4778 186.8850 199.1258 210.6353 253.5366 292.7410 305.6530 319.7997 358.6826 373.5230 383.0099 403.7741 415.0407 431.7314 450.0209 464.7585 473.6811 499.7483 522.9679 570.3513 609.8513 618.7701 648.6034 675.8951 725.8370 767.6430 775.4526 777.8657 793.3012 838.6926 843.1263 849.4665 855.6008 878.6159 903.8995 908.2498 917.9304 925.2987 976.7307 979.2807 1011.3205 1033.5184 1035.5145 1071.2556 1076.2457 1082.3718 1090.3186 1095.6696 1097.0709 1108.4706 1124.5917 1128.2766 1131.8755 1218.1346 1224.9681 1241.6892 1243.7319 1250.6973 1253.6860 1271.5044 1275.6123 1303.7631 1305.3409 1312.9442 1318.5661 1333.5083 1337.3036 1338.1980 1339.9183 1341.5214 1349.0713 1360.9885 1448.6569 1450.8611 1458.0986 1459.8992 1462.5398 1464.0129 1466.1715 1468.9169 1474.1670 1475.4202 1511.2404 1544.3090 1599.9896 1613.5340 1616.4246 2951.5199 2953.6186 2959.2201 2962.2183 2962.3157 2966.9492 2974.2531 2977.5777 2977.7372 2979.1677 3019.7054 3025.1576 3031.7388 3033.3329 3038.6563 3042.8265 3047.7297 3056.0451 3073.5662 3079.0884 3425.9311 3454.0617 3636.9908 3.3378 3.2775 4.2178 3.8128 3.3032 4.7073 3.7972 3.6453 3.3152 2.3121 2.6954 2.8172 2.1614 2.0894 3.1403 2.1605 1.7512 2.3092 1.9773 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