Gaussian 09 GINC-KIMIK2080 CBGUSER 000085500 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 353.67789999999974 0 1 AuxInfo=1/0/N:16,19,11,15,14,26,18,23,20,10,12,25,13,9,24,22,17,21,1,7,5,6,4,8,2,3/E:(25,26)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2,25.1,26.1/rA:44ClO1O1NN2N2N1NC3CCC3C3C3CCC3C3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s3;s4;s4;s4;s9;s12;s9;s10;s11;s5s13;s14s17;s13;s7s15;s6;s1s21;s21;s8;s22s24;s23s24;s10;s10;s11;s11;s12;s14;s15;s15;s16;s16;s16;s18;s19;s19;s19;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31449.inp" -scrdir="/scratch/" chk=000085500.chk nprocshared=4 mem=3GB #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 000085500 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 21 21 22 23 23 24 24 25 26 22 8 8 9 10 11 6 17 21 20 24 12 14 15 27 28 16 29 30 13 31 17 19 18 32 20 33 34 35 36 37 18 38 39 40 41 22 23 25 26 42 25 26 43 44 1.7267 1.2547 1.2548 1.4105 1.4493 1.4493 1.2528 1.4003 1.4054 1.1604 1.42 1.395 1.395 1.525 1.0974 1.099 1.5166 1.0958 1.0975 1.395 1.0845 1.3949 1.4937 1.3948 1.0842 1.4705 1.0947 1.0958 1.0943 1.0935 1.0951 1.3948 1.087 1.0955 1.0948 1.0952 1.3927 1.3929 1.395 1.3947 1.0869 1.3949 1.3949 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 5 2 2 3 4 4 12 4 4 4 15 15 27 4 4 4 16 16 29 9 9 13 12 12 17 9 9 18 10 10 10 20 20 33 11 11 11 35 35 36 5 5 13 14 14 17 13 13 13 39 39 40 6 6 22 1 1 21 21 21 26 8 8 25 22 22 24 23 23 24 4 4 4 5 6 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 17 21 3 24 24 12 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 31 31 17 19 19 18 32 32 20 33 34 33 34 34 35 36 37 36 37 37 13 18 18 17 38 38 39 40 41 40 41 41 22 23 23 21 25 25 26 42 42 25 26 26 24 43 43 24 44 44 120.417 120.4186 119.1614 109.9228 109.9041 122.0393 118.9832 118.9775 120.0207 119.9848 119.9945 110.8888 112.1397 109.7698 112.2379 108.0845 103.3715 110.1446 112.5764 110.2124 111.8111 107.7458 104.0861 119.996 122.6932 117.3091 120.0002 119.0462 120.9536 120.0086 123.7157 116.2756 111.955 111.8325 109.7147 108.836 108.4413 105.8258 111.2179 113.1314 109.8487 107.4187 107.3388 107.6489 120.7761 119.2179 120.006 119.9947 119.4458 120.5595 111.9191 110.288 110.7451 107.7035 106.8461 109.2129 121.1773 118.5194 120.3033 121.4462 118.7048 119.849 119.8447 120.6996 119.4557 120.0531 119.9417 120.0052 119.9937 118.8873 121.1189 120.0041 117.9565 122.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 7 7 20 20 15 15 39 39 -1 -2 180.0106 estimate D2E/DX2|estimate D2E/DX2 180.1212 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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 6 6 5 5 2 2 3 3 4 4 14 14 4 4 12 12 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 31 31 12 12 19 19 12 12 12 17 17 17 9 9 32 32 5 5 13 13 6 6 23 23 6 6 22 22 1 1 21 21 21 21 42 42 8 8 26 26 8 8 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 8 8 8 8 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 17 17 21 21 24 24 24 24 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 12 14 12 14 15 27 28 15 27 28 16 29 30 16 29 30 21 13 18 22 23 25 26 25 26 13 31 13 31 18 32 18 32 20 33 34 20 33 34 20 33 34 35 36 37 35 36 37 35 36 37 17 19 17 19 5 18 5 18 39 40 41 39 40 41 17 38 17 38 14 38 14 38 1 25 1 25 26 42 26 42 24 43 24 43 24 44 24 44 22 43 22 43 23 44 23 44 -0.6428 179.3491 179.999 -0.0091 80.3508 -45.9908 -160.293 -100.2831 133.3754 19.0732 -80.8985 44.6309 160.3497 99.7354 -134.7352 -19.0165 179.9891 90.0755 -89.9999 -89.92 89.9952 179.9183 -0.0031 -0.0906 179.9879 179.9919 0.4733 0.0 -179.5186 -179.9881 -0.0783 0.0038 179.9136 -179.7207 -57.2748 59.8313 -53.4336 69.0123 -173.8816 59.9164 -177.6377 -60.5316 -62.9811 58.0191 178.3316 171.0558 -67.9441 52.3685 57.2702 178.2704 -61.4171 -0.0035 179.9186 179.5406 -0.5374 179.927 0.003 0.0065 -179.9175 -10.0019 109.8803 -129.1096 169.9194 -70.1985 50.8117 -0.0042 -179.9157 -179.9205 0.168 -179.9243 -0.0139 0.0008 179.9113 -0.0264 179.933 -179.9402 0.0193 -179.934 0.1044 -0.018 -179.9796 179.9493 -0.0142 -0.0112 -179.9748 0.0087 -179.9987 179.9708 -0.0367 -179.9194 0.0433 0.0021 179.9647 179.9207 -0.0715 -0.0008 -179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98502 LenC2= 14646 LenP2D= 45117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00238 0.00434 0.00547 0.01038 0.01096 0.01152 0.01202 0.01394 0.01664 0.01891 0.01939 0.01979 0.02088 0.02113 0.02127 0.02148 0.02154 0.02156 0.02162 0.02163 0.02169 0.02175 0.02190 0.02200 0.02236 0.02352 0.02640 0.04151 0.04588 0.05308 0.05469 0.05537 0.05574 0.05734 0.05806 0.06098 0.06203 0.07122 0.07322 0.08494 0.09440 0.09559 0.09917 0.13018 0.13217 0.14869 0.15512 0.15810 0.15923 0.15999 0.16002 0.16009 0.16011 0.16024 0.16052 0.16065 0.16105 0.16129 0.16419 0.20211 0.20990 0.21867 0.22374 0.22472 0.22675 0.23267 0.23434 0.23759 0.24518 0.24637 0.24861 0.24975 0.25003 0.25031 0.25171 0.25477 0.27041 0.27316 0.28571 0.30569 0.31195 0.32332 0.33379 0.33848 0.34035 0.34052 0.34108 0.34154 0.34188 0.34228 0.34236 0.34340 0.34359 0.34435 0.34495 0.35054 0.35151 0.35176 0.35196 0.35258 0.35484 0.35867 0.37255 0.38391 0.39247 0.40319 0.41490 0.42555 0.42659 0.42974 0.44185 0.44634 0.45732 0.46255 0.46484 0.46632 0.46782 0.47537 0.47736 0.49510 0.54928 0.75270 0.80137 0.81581 1.26688 RFO step: Lambda=-3.13034125D-08. 1 2 0.00045578 0.00000009 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 3.42710 2.44520 2.44447 2.64140 2.77944 2.80534 2.49925 2.65709 2.68268 2.25527 2.79068 2.71178 2.71931 2.96173 2.08753 2.08421 2.92348 2.08825 2.08738 2.65512 2.06695 2.71625 2.86440 2.63088 2.06474 2.77913 2.08920 2.08837 2.08707 2.08523 2.08846 2.70271 2.06833 2.08492 2.08679 2.08623 2.69870 2.70258 2.64943 2.64400 2.06680 2.66826 2.67637 2.06420 2.06506 2.10966 2.11656 2.05478 2.00509 1.98603 2.16390 2.05688 2.06240 2.11841 2.11288 2.05183 1.96792 1.92809 1.89531 1.90811 1.89829 1.86288 1.99655 1.90038 1.87493 1.92236 1.91115 1.85246 2.13661 2.09904 2.04743 2.07505 2.09882 2.10932 2.10520 2.10443 2.07355 1.94913 1.91628 1.91651 1.90608 1.90502 1.86903 1.94511 1.94319 1.91907 1.88614 1.88059 1.88761 2.03734 2.16615 2.07969 2.11790 2.11057 2.05470 1.93957 1.93686 1.93812 1.89428 1.89674 1.85561 2.05639 2.17427 2.05252 2.09812 2.05576 2.12930 2.12142 2.04256 2.11920 2.07095 2.08395 2.12828 2.06364 2.12718 2.09236 2.07121 2.13099 2.08099 3.13879 3.11215 0.06413 -3.08947 3.13303 -0.02057 1.35820 -0.78262 -2.82003 -1.71321 2.42916 0.39175 -1.40383 0.75504 2.75407 1.66728 -2.45704 -0.45801 -3.13700 3.14004 -0.00461 -3.12837 0.01634 3.14148 0.00011 0.00012 -3.14125 3.11582 -0.00928 -0.01417 -3.13927 -3.11657 0.02674 0.01346 -3.12642 -3.10353 -0.98661 1.06393 -0.95156 1.16535 -3.06729 1.07641 -3.08986 -1.03932 -1.10873 0.99863 3.09032 3.02743 -1.14840 0.94329 0.99659 3.10395 -1.08755 0.00846 -3.13210 3.13402 -0.00655 3.13694 -0.00175 -0.00569 3.13880 -0.01715 2.09245 -2.13073 3.12549 -1.04809 1.01191 -0.00744 3.13864 3.13247 -0.00464 -3.13711 0.00014 0.00135 3.13860 0.00427 -3.13870 -3.14021 0.00000 3.13850 -0.00281 0.00001 -3.14129 3.14023 -0.00116 -0.00002 -3.14141 0.00000 -3.14131 3.14129 -0.00002 -3.14133 0.00006 0.00003 3.14142 3.14134 -0.00053 -0.00002 3.14130 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00005 -0.00006 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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-0.00001 0.00010 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00006 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00006 0.00012 -0.00006 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00005 -0.00005 0.00006 -0.00003 -0.00003 -0.00010 0.00005 0.00005 0.00000 0.00006 -0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00008 0.00002 0.00042 0.00045 0.00023 0.00026 -0.00013 -0.00018 -0.00018 0.00006 0.00001 0.00001 0.00009 0.00002 0.00002 -0.00009 -0.00017 -0.00017 -0.00013 0.00010 0.00009 -0.00021 -0.00002 0.00009 0.00009 0.00012 0.00012 0.00014 0.00021 0.00011 0.00018 -0.00015 -0.00016 -0.00012 -0.00013 0.00005 0.00006 0.00010 0.00009 0.00010 0.00014 0.00011 0.00011 0.00015 -0.00011 -0.00011 -0.00013 -0.00002 -0.00001 -0.00003 -0.00010 -0.00009 -0.00011 -0.00004 0.00000 -0.00010 -0.00007 -0.00005 -0.00004 -0.00009 -0.00007 -0.00035 -0.00034 -0.00041 -0.00031 -0.00030 -0.00037 0.00005 0.00008 0.00006 0.00009 0.00004 0.00001 0.00003 0.00000 0.00018 0.00008 0.00000 -0.00010 -0.00015 -0.00015 0.00004 0.00004 -0.00001 0.00002 0.00009 0.00011 0.00002 0.00006 0.00003 0.00007 -0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00008 -0.00004 -0.00008 3.42720 2.44521 2.44447 2.64132 2.77949 2.80541 2.49937 2.65694 2.68262 2.25528 2.79076 2.71180 2.71937 2.96176 2.08752 2.08420 2.92347 2.08824 2.08737 2.65511 2.06696 2.71631 2.86440 2.63084 2.06475 2.77914 2.08919 2.08837 2.08707 2.08523 2.08845 2.70271 2.06835 2.08490 2.08680 2.08623 2.69865 2.70261 2.64940 2.64403 2.06678 2.66827 2.67635 2.06420 2.06506 2.10972 2.11653 2.05473 2.00516 1.98600 2.16389 2.05688 2.06241 2.11850 2.11282 2.05180 1.96794 1.92810 1.89527 1.90813 1.89826 1.86290 1.99650 1.90034 1.87492 1.92236 1.91124 1.85249 2.13662 2.09904 2.04741 2.07507 2.09878 2.10933 2.10521 2.10439 2.07358 1.94907 1.91628 1.91652 1.90612 1.90501 1.86905 1.94511 1.94314 1.91907 1.88617 1.88060 1.88762 2.03728 2.16627 2.07962 2.11796 2.11055 2.05467 1.93954 1.93684 1.93814 1.89432 1.89679 1.85556 2.05644 2.17424 2.05249 2.09802 2.05581 2.12935 2.12143 2.04263 2.11913 2.07093 2.08396 2.12830 2.06361 2.12718 2.09239 2.07118 2.13101 2.08099 3.13887 3.11217 0.06455 -3.08902 3.13326 -0.02031 1.35807 -0.78280 -2.82021 -1.71315 2.42918 0.39176 -1.40373 0.75505 2.75409 1.66719 -2.45721 -0.45818 -3.13712 3.14014 -0.00452 -3.12858 0.01632 3.14157 0.00020 0.00024 -3.14113 3.11596 -0.00907 -0.01406 -3.13909 -3.11672 0.02658 0.01334 -3.12654 -3.10347 -0.98655 1.06403 -0.95147 1.16545 -3.06716 1.07652 -3.08975 -1.03916 -1.10884 0.99852 3.09019 3.02741 -1.14841 0.94326 0.99650 3.10386 -1.08766 0.00842 -3.13210 3.13391 -0.00661 3.13689 -0.00179 -0.00578 3.13873 -0.01750 2.09211 -2.13113 3.12518 -1.04840 1.01155 -0.00739 3.13872 3.13253 -0.00455 -3.13707 0.00015 0.00138 3.13860 0.00445 -3.13862 -3.14022 -0.00010 3.13835 -0.00296 0.00005 -3.14125 3.14022 -0.00114 0.00007 -3.14130 0.00002 -3.14125 3.14131 0.00005 -3.14135 0.00002 0.00001 3.14138 3.14131 -0.00060 -0.00005 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.002320 0.000456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.689095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 21 21 22 23 23 24 24 25 26 22 8 8 9 10 11 6 17 21 20 24 12 14 15 27 28 16 29 30 13 31 17 19 18 32 20 33 34 35 36 37 18 38 39 40 41 22 23 25 26 42 25 26 43 44 1.8135 1.2939 1.2936 1.3978 1.4708 1.4845 1.3225 1.4061 1.4196 1.1934 1.4768 1.435 1.439 1.5673 1.1047 1.1029 1.547 1.1051 1.1046 1.405 1.0938 1.4374 1.5158 1.3922 1.0926 1.4707 1.1056 1.1051 1.1044 1.1035 1.1052 1.4302 1.0945 1.1033 1.1043 1.104 1.4281 1.4301 1.402 1.3991 1.0937 1.412 1.4163 1.0923 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 6 5 2 2 3 4 4 12 4 4 4 15 15 27 4 4 4 16 16 29 9 9 13 12 12 17 9 9 18 10 10 10 20 20 33 11 11 11 35 35 36 5 5 13 14 14 17 13 13 13 39 39 40 6 6 22 1 1 21 21 21 26 8 8 25 22 22 24 23 23 24 4 4 4 5 6 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 11 11 17 21 3 24 24 12 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 31 31 17 19 19 18 32 32 20 33 34 33 34 34 35 36 37 36 37 37 13 18 18 17 38 38 39 40 41 40 41 41 22 23 23 21 25 25 26 42 42 25 26 26 24 43 43 24 44 44 120.8744 121.2697 117.7304 114.8835 113.791 123.9823 117.8507 118.167 121.3758 121.0594 117.5614 112.7537 110.4715 108.5931 109.3266 108.7641 106.7351 114.3939 108.8838 107.4258 110.1432 109.5008 106.1384 122.4186 120.2659 117.3091 118.8915 120.2533 120.8551 120.6193 120.5748 118.8059 111.6768 109.7946 109.8078 109.2105 109.1496 107.0874 111.4467 111.3366 109.9544 108.0678 107.7501 108.1523 116.731 124.1115 119.1573 121.347 120.9269 117.7257 111.129 110.974 111.046 108.5344 108.6753 106.3187 117.8222 124.5768 117.6008 120.2136 117.7865 121.9999 121.5486 117.0303 121.4211 118.657 119.4016 121.9414 118.238 121.8787 119.8834 118.6713 122.0965 119.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 7 20 15 39 -1 179.8392 -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 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 6 6 5 5 2 2 3 3 4 4 14 14 4 4 12 12 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 31 31 12 12 19 19 12 12 12 17 17 17 9 9 32 32 5 5 13 13 6 6 23 23 6 6 22 22 1 1 21 21 21 21 42 42 8 8 26 26 8 8 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 8 8 8 8 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 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 17 17 21 21 24 24 24 24 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 12 14 12 14 15 27 28 15 27 28 16 29 30 16 29 30 21 13 18 22 23 25 26 25 26 13 31 13 31 18 32 18 32 20 33 34 20 33 34 20 33 34 35 36 37 35 36 37 35 36 37 17 19 17 19 5 18 5 18 39 40 41 39 40 41 17 38 17 38 14 38 14 38 1 25 1 25 26 42 26 42 24 43 24 43 24 44 24 44 22 43 22 43 23 44 23 3.6745 -177.0135 179.5095 -1.1785 77.8188 -44.8408 -161.5761 -98.1595 139.1808 22.4456 -80.4334 43.2605 157.7965 95.5282 -140.778 -26.2419 -179.7366 179.9111 -0.2642 -179.2422 0.9362 179.9936 0.0063 0.0068 -179.9805 178.5233 -0.5316 -0.812 -179.8669 -178.5663 1.532 0.7712 -179.1305 -177.819 -56.5288 60.9587 -54.5206 66.7696 -175.743 61.6738 -177.0359 -59.5485 -63.5254 57.2174 177.0622 173.4588 -65.7985 54.0464 57.1006 177.8433 -62.3118 0.4847 -179.4563 179.566 -0.375 179.7333 -0.1005 -0.326 179.8401 -0.9827 119.8884 -122.0818 179.0775 -60.0514 57.9784 -0.4261 179.8308 179.4773 -0.2657 -179.7432 0.0078 0.0776 179.8286 0.2447 -179.8341 -179.921 0.0001 179.8226 -0.1609 0.0006 -179.9829 179.9218 -0.0666 -0.0012 -179.9896 -0.0002 -179.9837 179.9826 -0.001 -179.9852 0.0034 0.0017 179.9903 179.9858 -0.0302 -0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67789999999974 AuxInfo=1/0/N:16,19,11,15,14,26,18,23,20,10,12,25,13,9,24,22,17,21,1,7,5,6,4,8,2,3/E:(25,26)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2,25.1,26.1/rA:44ClO1O1NN2N2N1NC3CCC3C3C3CCC3C3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s3;s4;s4;s4;s9;s12;s9;s10;s11;s5s13;s14s17;s13;s7s15;s6;s1s21;s21;s8;s22s24;s23s24;s10;s10;s11;s11;s12;s14;s15;s15;s16;s16;s16;s18;s19;s19;s19;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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5.721296 15.115632 0.000000 7.292331 11.210822 11.423194 1.397766 4.273905 5.014142 5.670938 10.654994 0.000000 9.787135 13.402231 13.794952 1.470817 6.533488 7.428651 3.541665 12.953976 2.495399 0.000000 8.768159 13.459972 13.427711 1.484523 6.581884 7.066547 5.815285 12.787751 2.512311 2.529642 0.000000 7.431089 10.509113 10.991045 2.470153 3.706094 4.747528 5.407584 10.099082 1.435012 2.901000 3.836680 0.000000 6.484704 9.114516 9.668270 3.763480 2.420998 3.602127 6.565253 8.737925 2.489010 4.305576 5.001277 1.405028 0.000000 6.053996 10.567241 10.526201 2.469800 3.768084 4.156047 7.053721 9.877252 1.438998 3.821247 2.911089 2.457825 2.855533 0.000000 10.271846 13.622447 14.102278 2.530380 6.900012 7.848373 2.663849 13.227856 3.256440 1.567280 3.466289 3.381393 4.664034 4.531811 0.000000 8.859379 13.776009 13.633507 2.548369 7.030490 7.398391 6.212949 13.053966 3.312058 3.452164 1.547040 4.602331 5.653547 3.428187 3.772667 0.000000 5.070138 8.342289 8.617720 4.266825 1.406072 2.300242 7.785707 7.801191 2.869217 5.177282 5.196134 2.447786 1.437375 2.460772 5.622328 5.706641 0.000000 4.834093 9.188717 9.139958 3.737625 2.505610 2.764686 7.968205 8.485500 2.459615 4.954830 4.303207 2.813093 2.472794 1.392203 5.540493 4.717968 1.430211 0.000000 7.187609 8.642135 9.544141 5.002164 2.847596 4.170017 6.788287 8.478426 3.871151 5.213459 6.353590 2.533314 1.515777 4.371288 5.380752 7.019845 2.568744 3.870524 0.000000 11.591247 14.533807 15.180254 3.819823 7.981332 9.032023 1.193435 14.238635 4.559877 2.514344 4.728493 4.420888 5.640002 5.912245 1.470651 5.093877 6.774497 6.861527 6.055552 0.000000 2.816908 5.042615 5.042225 7.770563 2.297652 1.419611 11.212184 4.303791 6.386513 8.755575 8.484732 5.984065 4.718324 5.574852 9.120057 8.797018 3.579465 4.184008 4.929559 10.242553 0.000000 1.813542 4.789473 4.167434 8.745933 3.602623 2.438680 12.455073 3.762202 7.400958 9.847063 9.284502 7.185001 6.000534 6.399714 10.246603 9.499205 4.738587 5.029413 6.334140 11.442058 1.428088 0.000000 4.129725 4.176198 4.799918 8.433918 2.765011 2.522891 11.370459 3.772448 7.037227 9.240646 9.326586 6.359325 4.980492 6.464367 9.518891 9.709080 4.171001 5.116717 4.744337 10.497857 1.430144 2.444840 0.000000 4.075949 2.374978 2.378572 10.577322 4.971218 4.244867 13.747764 1.476766 9.186159 11.503756 11.311258 8.665361 7.321066 8.400903 11.801611 11.589713 6.339493 7.009327 7.166008 12.843729 2.827034 2.415077 2.421753 0.000000 2.761378 3.645249 2.766276 10.108849 4.772412 3.742308 13.667820 2.484848 8.749478 11.170295 10.680267 8.444019 7.193359 7.788515 11.534030 10.888774 6.015656 6.410610 7.333316 12.687083 2.475297 1.402017 2.834724 1.411981 0.000000 4.638128 2.777997 3.657895 9.833005 4.163363 3.792549 12.672029 2.498043 8.436248 10.629410 10.713408 7.740983 6.352595 7.838056 10.881246 11.070629 5.569365 6.475532 5.992296 11.828820 2.469177 2.824801 1.399146 1.416272 2.472945 0.000000 9.855801 13.054159 13.584341 2.126052 6.318009 7.321688 3.549745 12.683565 2.716123 1.104671 3.368664 2.659876 3.988016 4.116879 2.196051 4.457932 5.039704 5.063458 4.679672 2.726107 8.582464 9.752910 8.936910 11.258156 11.030446 10.303599 0.000000 10.597062 14.414828 14.754369 2.100995 7.524328 8.363662 3.616776 13.940523 3.370758 1.102916 2.568402 3.942967 5.343753 4.560848 2.187433 3.543625 6.150169 5.796999 6.261554 2.771549 9.714166 10.760223 10.247978 12.483641 12.102228 11.640028 1.771544 0.000000 8.158569 13.103057 12.945728 2.118217 6.351280 6.685372 6.797428 12.369503 2.700799 3.358684 1.105056 4.091468 5.071403 2.646184 4.453633 2.189045 5.024606 3.965282 6.499380 5.720439 8.095652 8.793334 9.031729 10.900691 10.190313 10.395198 3.990381 3.418844 0.000000 9.798536 14.436822 14.444107 2.099065 7.538561 8.074273 5.586972 13.788017 3.365333 2.567652 1.104594 4.549375 5.811936 3.938630 3.607641 2.180449 6.143244 5.322298 7.073156 4.624891 9.488094 10.309669 10.290873 12.312256 11.702436 11.681893 3.395760 2.126624 1.766310 0.000000 8.471796 11.154832 11.799070 2.725426 4.559821 5.699902 4.508737 10.843282 2.199504 2.555653 4.205721 1.093785 2.140235 3.458880 2.889089 5.025002 3.426550 3.906684 2.691779 3.638848 6.857462 8.121408 7.073071 9.442795 9.331956 8.420435 2.049493 3.599132 4.643805 4.711980 0.000000 6.214389 11.248573 11.013680 2.728162 4.646384 4.802729 7.542154 10.468853 2.205454 4.193098 2.564688 3.459108 3.947949 1.092614 4.954934 2.901767 3.440534 2.144280 5.463725 6.379230 6.208600 6.847387 7.237345 9.002897 8.249396 8.575433 4.673772 4.729014 2.061036 3.606523 4.381776 0.000000 9.605140 12.690721 13.226403 2.769173 6.103576 7.092957 3.208470 12.328408 2.999398 2.202770 3.901112 2.817825 3.922782 4.214996 1.105559 4.102494 4.913602 5.008420 4.549502 2.110696 8.304923 9.464632 8.636679 10.922649 10.712748 9.976267 2.576202 3.100978 4.777616 4.304454 2.374805 4.807379 0.000000 10.454182 14.152690 14.502708 2.802651 7.413459 8.241605 3.206336 13.690493 3.668076 2.202614 3.295627 4.097497 5.347169 4.730955 1.105118 3.181457 6.116333 5.830096 6.200357 2.109592 9.545278 10.581362 10.053622 12.255120 11.893579 11.417346 3.106976 2.518957 4.369422 3.422245 3.814696 4.947633 1.778071 0.000000 9.688689 14.347122 14.313590 2.866956 7.587789 8.069607 5.511089 13.683650 3.778658 3.324859 2.205120 4.874472 6.011815 4.184247 3.246098 1.104432 6.260175 5.442322 7.253182 4.441549 9.448719 10.225097 10.267523 12.225205 11.597955 11.632048 4.413809 3.352975 3.112482 2.521633 5.098143 3.847820 3.685663 2.416703 0.000000 7.963909 12.906889 12.716271 2.818071 6.304834 6.586580 6.667926 12.161956 3.106397 3.909845 2.202993 4.343767 5.187128 2.913193 4.078954 1.103454 5.061118 4.033448 6.579711 5.498946 7.956234 8.612360 8.903243 10.710521 9.987929 10.238819 4.826520 4.266283 2.585160 3.106311 4.933571 2.405834 4.113070 3.553943 1.786985 0.000000 9.222269 14.470721 14.182288 3.485728 7.831947 8.066681 7.090134 13.681509 4.258075 4.381404 2.186709 5.612783 6.621288 4.164246 4.777978 1.105165 6.543576 5.418719 8.030923 6.020792 9.457623 10.039181 10.462869 12.226527 11.429154 11.803583 5.380586 4.279116 2.490340 2.532917 6.071675 3.406395 5.183852 4.112626 1.784765 1.788535 0.000000 3.885558 8.831588 8.532435 4.634277 2.734937 2.440278 9.012950 8.005986 3.458888 5.939170 4.952888 3.907209 3.451767 2.168519 6.527694 5.218855 2.167954 1.094515 4.734026 7.887370 3.795160 4.366525 4.956284 6.548240 5.768484 6.227400 6.104033 6.719196 4.457068 5.990546 5.000596 2.481265 6.008697 6.719523 6.038457 4.445213 5.757954 0.000000 8.269774 9.571007 10.579501 4.957070 3.937073 5.257331 5.956074 9.482485 4.062443 4.850132 6.402243 2.627924 2.172667 4.874905 4.912014 7.122215 3.485271 4.645388 1.103290 5.352991 6.030230 7.436895 5.787076 8.205461 8.422168 6.986149 4.197654 5.868477 6.690998 6.992138 2.316862 5.950685 4.129112 5.838247 7.219190 6.814523 8.174629 5.603498 0.000000 7.061718 8.102093 9.082544 5.670358 2.834409 4.090167 7.608550 7.990339 4.514327 5.928760 6.980373 3.262243 2.171475 4.877781 6.285434 7.775551 2.885929 4.228314 1.104281 6.924111 4.669607 6.074851 4.339018 6.724151 6.982620 5.515541 5.286401 6.919090 6.990706 7.672562 3.455964 5.949358 5.535158 7.140522 8.101381 7.354568 8.739635 4.975703 1.791994 0.000000 7.024362 8.071436 9.045876 5.698895 2.803332 4.061173 7.286516 7.956028 4.529082 5.945421 7.004327 3.275364 2.172155 4.880803 5.882594 7.473711 2.873218 4.221827 1.103987 6.560354 4.635461 6.037960 4.308192 6.689308 6.945126 5.484655 5.525399 7.029626 7.184659 7.795106 3.480269 5.950165 4.925011 6.613301 7.659952 6.911588 8.491607 4.963202 1.793339 1.767290 0.000000 4.975761 4.861134 5.785068 7.927344 2.429643 2.739757 10.527047 4.672951 6.548743 8.595903 8.951085 5.694920 4.290559 6.188526 8.829307 9.404122 3.760473 4.931090 3.814544 9.713019 2.159442 3.423269 1.093702 3.427969 3.927867 2.179289 8.215823 9.625365 8.750355 9.871664 6.295535 7.074292 7.930121 9.441602 9.885937 8.658433 10.236080 5.009295 4.810147 3.381523 3.356804 0.000000 2.904307 3.972021 2.424312 10.902014 5.747231 4.623552 14.616885 2.687154 9.570789 12.027023 11.369916 9.367640 8.161912 8.518471 12.412309 11.520690 6.922612 7.169900 8.381211 13.608873 3.472429 2.185507 3.926797 2.173426 1.092330 3.455087 11.934512 12.929987 10.825549 12.398460 10.291808 8.875562 11.613495 12.717980 12.269020 10.602413 11.984487 6.418413 9.475660 8.042067 8.003330 5.020100 0.000000 5.730084 2.433188 3.979885 10.460992 4.855014 4.702453 12.958616 2.695558 9.074711 11.145061 11.435281 8.244231 6.839486 8.607970 11.342307 11.831470 6.243001 7.281158 6.246554 12.188508 3.470063 3.917085 2.185542 2.170623 3.450182 1.092780 10.745532 12.174016 11.172527 12.375397 8.816096 9.412003 10.410094 11.938872 12.336346 11.024582 12.615583 7.139959 7.149359 5.711007 5.684630 2.549975 4.337766 0.000000 0.4519860 0.0584964 0.0525855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98502 LenC2= 14350 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.41D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1578.70251877975 -1578.83026871791 -0.127749938164 -1577.02099087543 1.809277842483 -1578.98900810251 -1.968017227081 -1577.64797423942 1.341033863096 -1579.15714324224 -1.509169002825 -1579.19169813210 -0.034554889862 -1579.21355055050 -0.021852418394 -1579.23491455162 -0.021364001122 -1579.23754596658 -0.002631414958 -1579.23824360452 -0.000697637940 -1579.23829539296 -0.000051788446 -1579.23831112902 -0.000015736059 -1579.23824766103 0.000063467993 -1579.23825066018 -0.000002999149 -1579.23824880479 0.000001855389 -1579.23825423985 -0.000005435067 -1579.23825579202 -0.000001552167 -1579.23825594948 -0.000000157461 -1579.23825595680 -0.000000007321 -1579.23825595701 -0.000000000207 -1579.23825595704 -0.000000000030 -1579.23825595702 0.000000000023 -1579.23825596 23 1.574604407440e+03 -8.203709459989e+03 2.797884361689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99406780e+00 1.20057060e+00 2.52448948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015696623 0.036456090 -0.000510759 -0.011277631 -0.050373108 0.002200378 -0.023976570 0.045303159 -0.008090869 -0.011169978 -0.005382083 0.015302212 0.013533805 -0.005095263 -0.037001644 -0.021568955 0.003692835 0.035430471 0.044004640 -0.058138801 0.013112502 -0.003496717 0.000619154 -0.000681208 0.040524310 0.005893239 0.007283746 0.003270985 0.007653612 0.010429161 0.007933459 0.001895485 -0.001732615 -0.010119653 -0.008718549 -0.002212137 0.005318587 -0.014175379 -0.001171844 -0.016727952 0.016112895 -0.005089980 0.010316660 -0.014761941 -0.007961924 0.004884998 0.014148367 -0.009024741 0.029007412 0.009602898 -0.005570045 0.000732019 0.007466567 -0.000527163 -0.002018608 -0.007202305 -0.001181049 -0.042862962 0.055087556 -0.015071976 -0.010566434 -0.003448635 0.007016616 -0.021262652 -0.020405271 0.000615856 -0.007917497 -0.008707243 0.000866297 0.026293342 0.002825477 0.004605522 -0.003916780 0.015246402 -0.001148552 0.004604487 -0.019159436 0.002972116 -0.005948222 -0.006267028 0.000325167 0.003223898 0.004477431 0.000518717 -0.007847711 0.002804871 0.002027494 0.004296714 -0.004158939 0.004086858 0.003992470 -0.003168045 0.001360039 0.005826529 0.003127041 0.000752498 -0.006633554 -0.002212629 -0.001511107 0.003456194 0.004164631 -0.002920635 0.004507313 -0.004049408 -0.002469296 -0.006232196 -0.000691819 -0.001847879 0.003034441 0.007705905 -0.002469445 -0.004540977 0.003191874 -0.000973586 0.003976031 -0.002448742 0.001390421 -0.006383453 -0.003957529 0.004273307 -0.007040404 -0.002165758 -0.003645080 0.004770707 -0.001861821 0.000999533 -0.004984040 0.000727587 -0.001318863 -0.006712679 -0.001653344 -0.001436513 0.058138801 0.014916393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.30384112404 -1579.30386106901 -0.000019944971 -1579.30386122634 -0.000000157333 -1579.30386134541 -0.000000119061 -1579.30386143944 -0.000000094036 -1579.30386144838 -0.000000008940 -1579.30386145026 -0.000000001877 -1579.30386145091 -0.000000000652 -1579.30386145108 -0.000000000165 -1579.30386145112 -0.000000000046 -1579.30386145 10 1.572653687789e+03 -8.071868695949e+03 2.733599316477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711337 -18.794950 -18.794854 -14.206161 -14.069541 -14.050656 -14.042925 -14.036359 -9.987282 -9.986751 -9.985085 -9.978645 -9.974134 -9.972448 -9.971294 -9.968625 -9.947109 -9.945994 -9.943652 -9.938949 -9.933594 -9.930772 -9.928563 -9.928355 -9.922593 -9.905352 -9.190188 -7.016285 -7.002381 -7.001365 -1.103331 -0.950534 -0.947999 -0.913340 -0.858616 -0.836392 -0.806076 -0.786758 -0.765067 -0.756300 -0.730307 -0.721440 -0.707206 -0.694525 -0.673846 -0.648810 -0.634134 -0.616120 -0.590130 -0.577343 -0.564802 -0.536664 -0.526360 -0.511305 -0.501088 -0.490941 -0.479865 -0.476152 -0.464027 -0.457218 -0.453765 -0.435993 -0.429082 -0.425148 -0.419341 -0.415278 -0.407100 -0.406691 -0.404138 -0.402942 -0.392612 -0.388491 -0.384414 -0.378303 -0.374331 -0.363933 -0.355449 -0.345320 -0.344538 -0.341913 -0.339287 -0.327931 -0.321262 -0.316011 -0.314512 -0.310553 -0.304690 -0.287955 -0.274869 -0.263718 -0.252650 -0.252248 -0.247007 -0.239850 -0.233549 -0.199794 -0.190472 -0.145571 -0.114831 -0.064861 -0.059383 -0.041828 -0.036442 -0.031248 -0.024502 -0.013951 0.037663 0.045056 0.055269 0.064413 0.069443 0.072282 0.082672 0.083457 0.086778 0.092724 0.096089 0.102777 0.111181 0.116676 0.118763 0.126604 0.130998 0.137399 0.140344 0.142828 0.146352 0.149328 0.153025 0.160915 0.167654 0.171018 0.173982 0.176593 0.182719 0.187847 0.192735 0.199111 0.204497 0.209636 0.218040 0.228279 0.232354 0.235282 0.244872 0.247215 0.252933 0.263749 0.267166 0.270496 0.277621 0.281317 0.286746 0.288078 0.294446 0.297188 0.306334 0.310533 0.313217 0.318021 0.319796 0.322616 0.326362 0.330219 0.338612 0.352043 0.356065 0.356759 0.361991 0.363575 0.370045 0.372680 0.375929 0.379966 0.382287 0.386533 0.393635 0.397893 0.398822 0.403261 0.407189 0.414460 0.420758 0.420880 0.436453 0.443228 0.447060 0.454268 0.467380 0.470245 0.476399 0.484879 0.488258 0.510131 0.519935 0.524245 0.532549 0.537394 0.542652 0.563355 0.571315 0.577907 0.592356 0.596549 0.598802 0.609370 0.610693 0.621684 0.625036 0.627779 0.629663 0.643194 0.672944 0.683421 0.685635 0.693955 0.700481 0.707211 0.716577 0.723559 0.739097 0.756264 0.778217 0.805007 0.822189 0.828541 0.829930 0.838224 0.865805 0.872921 0.889641 0.893795 0.903322 0.908705 0.923895 0.940047 0.957305 0.966863 0.975762 0.987523 1.014928 1.021903 1.026794 1.038472 1.046774 1.065677 1.068671 1.079528 1.083684 1.090017 1.101902 1.101939 1.126864 1.135281 1.155049 1.187265 1.196577 1.229324 1.238866 1.247831 1.269637 1.283245 1.289975 1.318532 1.357011 1.364484 1.419218 1.437235 1.453577 1.488023 1.535111 1.562876 1.585633 1.752439 5.871140 5.906923 5.917317 8.830399 22.230662 22.281501 22.415890 22.484877 22.517558 22.532876 22.547536 22.554648 22.569360 22.599148 22.621469 22.625459 22.629260 22.646857 22.683934 22.728542 22.751404 22.778131 31.347878 31.461234 31.480815 31.525511 31.590792 41.452668 41.561329 217.734110 137.016886 29.116828 29.116983 22.046850 22.046735 22.045197 22.045257 22.047934 15.956768 15.955394 15.958429 15.954575 15.956625 15.958854 15.949583 15.954223 15.953255 15.954769 15.953389 15.954188 15.954202 15.953873 15.953610 15.953298 15.956948 15.955583 21.398348 20.478851 20.497539 20.498477 2.491339 2.063242 2.815857 1.807015 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0.00146 -0.00352 0.17319 -0.00224 -0.02723 -0.05078 -0.00453 -0.00106 -0.00823 -0.00018 -0.00293 0.02682 -0.03208 0.02151 0.07196 -0.01076 -0.06464 0.00530 -0.04402 0.02311 -0.04364 0.01927 -0.00961 -0.00659 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97479 1.00990 1.09327 0.92128 1.80245 1.78274 1.80212 0.22711 0.22888 0.22778 0.92198 0.66887 0.91075 0.93059 0.57659 0.96618 1.13276 0.85883 0.99109 0.92988 1.33509 0.90466 1.04559 0.43566 0.20446 0.37450 1.13276 0.85883 0.99105 0.92991 1.17376 1.07031 1.04154 0.34888 0.29327 0.37165 1.15913 0.83112 0.81101 0.73530 0.94608 0.94277 1.19174 0.05256 0.06280 0.42846 1.15991 0.83000 0.89907 0.84124 0.93920 1.11987 0.79261 0.04860 0.16122 0.27882 1.15992 0.82999 0.89841 0.85635 0.91009 1.10351 0.83657 0.04803 0.17663 0.28219 1.16046 0.82960 0.95580 0.75174 0.92431 0.96189 0.81658 0.19360 0.18365 0.22513 1.15966 0.83047 0.89377 0.64729 1.00085 0.94413 0.96490 0.17174 0.05675 0.31223 1.17443 0.81403 0.77020 0.31731 0.83745 0.94980 0.77292 -0.10813 -0.20182 0.18497 1.17432 0.81423 0.73376 0.65902 0.88045 0.86663 0.88529 0.16958 0.13727 0.10803 1.17432 0.81425 0.73462 0.63686 0.93762 0.78401 0.91014 0.19094 0.08243 0.11118 1.17428 0.81398 0.74254 0.55775 0.92514 0.90114 0.82111 0.15590 0.18720 0.28767 1.17446 0.81379 0.76160 0.41319 0.92280 0.91170 0.72208 -0.16993 -0.14160 0.18841 1.17430 0.81405 0.74545 0.55137 0.91604 0.92140 0.80294 0.03065 0.12282 0.27399 1.17424 0.81420 0.72859 0.64456 0.91145 0.87732 0.90428 0.16188 0.10949 0.10059 1.17424 0.81438 0.72595 0.68598 0.93085 0.91642 0.86299 0.22814 0.20354 0.11829 1.17432 0.81391 0.76045 0.40411 0.84936 0.92275 0.83005 0.02625 0.05070 0.22613 1.17439 0.81396 0.75472 0.57314 0.94413 0.93806 0.72599 0.05451 0.12526 0.21129 1.17418 0.81428 0.72486 0.72763 0.93845 0.86246 0.93503 0.22885 0.16060 0.23811 1.17465 0.81382 0.78690 0.32850 0.84721 0.87343 0.78467 0.17156 0.15297 0.21385 1.17440 0.81393 0.77184 0.33664 0.86750 0.91760 0.78974 -0.01831 -0.13642 0.20252 1.17448 0.81386 0.74174 0.74033 0.93850 0.77633 0.82127 0.05905 -0.06017 0.25087 1.17436 0.81406 0.75423 0.54850 0.94015 0.92329 0.75297 0.02346 0.08701 0.22474 1.17439 0.81400 0.76991 0.35968 0.78363 0.94444 0.84503 -0.07698 -0.24483 0.22077 1.17435 0.81402 0.75372 0.55009 0.93086 0.93369 0.76196 0.11464 0.13734 0.20321 1.17437 0.81404 0.75405 0.56550 0.91780 0.95220 0.74833 0.08776 0.13367 0.21707 0.51322 0.23387 0.51412 0.24113 0.51502 0.24994 0.51560 0.26342 0.51816 0.24119 0.51707 0.24372 0.50375 0.20926 0.50496 0.23589 0.51152 0.27417 0.50987 0.24378 0.50784 0.26183 0.50767 0.20473 0.51229 0.27085 0.50567 0.24791 0.50580 0.24825 0.50746 0.20962 0.50191 0.18770 0.50605 0.20705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.013117 -0.212517 -0.211954 -0.160969 -0.070536 -0.101687 -0.002763 0.018199 0.488841 -0.428588 -0.376368 -0.566710 0.403505 -0.353008 -0.426593 -0.660778 -0.058027 -0.315443 -0.804438 -0.147563 0.280564 -0.256262 -0.242776 0.409963 -0.373872 -0.364798 0.252913 0.244755 0.235041 0.220981 0.240649 0.239205 0.286987 0.259149 0.214310 0.246340 0.230323 0.287597 0.216861 0.246421 0.245959 0.282912 0.310386 0.286905 0.00000 4.01302593e+00 1.26382487e+00 2.33055927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.2001 3.2123 0.5924 10.7104 -221.8707 -161.3197 -158.9917 30.4032 -0.5975 -1.9222 -41.1433 19.4077 21.7357 30.4032 -0.5975 -1.9222 466.7975 -21.4924 17.6701 -24.8075 295.0196 57.0049 12.2816 -27.6342 16.5409 -9.5751 -28988.7463 -2884.0899 -386.1124 1811.8338 -122.3420 671.0028 19.9495 -111.8259 45.4187 -4814.9462 -3576.4085 -546.5809 -87.8491 13.8834 93.9934 0 -1579.3038615 4.997E-9 1.886E-5 -30.5890597,14.4291186,16.1599411,22.6040541,-0.4442091,-1.4290958 C01 [X(C18H18Cl1N5O2)] 4.0130259 1.2638249 0.2330559 @ 0.000016274 0.000012798 -0.000001332 0.000000250 -0.000009672 0.000000782 -0.000002334 -0.000012410 -0.000001027 -0.000052601 -0.000006038 0.000000379 0.000091582 -0.000027051 0.000006619 -0.000058615 0.000016380 0.000000960 0.000012684 0.000000020 -0.000004097 -0.000021523 -0.000007262 0.000006545 0.000049267 -0.000011441 -0.000001648 0.000018498 -0.000010675 0.000000063 0.000015416 0.000039149 -0.000003556 -0.000013063 -0.000002088 0.000000209 0.000011405 -0.000008310 0.000000696 -0.000026976 0.000020613 -0.000010182 -0.000004726 0.000009962 -0.000017624 -0.000004223 0.000002746 -0.000002016 -0.000078492 0.000009571 -0.000000793 0.000021368 -0.000023806 0.000004345 0.000017042 -0.000003055 0.000001978 -0.000005184 0.000012229 0.000010931 0.000024419 0.000067167 -0.000017245 -0.000037333 -0.000060883 0.000013059 0.000025096 -0.000011843 0.000005365 0.000038094 -0.000023189 0.000003740 0.000007128 0.000004321 0.000004055 -0.000017193 -0.000010251 -0.000004211 0.000003160 0.000008522 -0.000000300 -0.000003175 0.000007194 -0.000005692 -0.000003413 0.000000203 -0.000003174 -0.000006801 0.000000307 0.000002442 -0.000001305 -0.000000560 0.000007167 0.000001556 0.000005618 0.000006057 0.000004923 0.000007068 0.000000820 0.000002212 0.000005269 -0.000001010 -0.000000171 0.000006424 0.000000272 -0.000008202 0.000003365 0.000001539 -0.000006624 0.000002003 -0.000001649 -0.000004304 0.000004696 -0.000004070 0.000004129 0.000006263 -0.000001207 -0.000002385 0.000000459 -0.000000008 -0.000002061 -0.000000722 -0.000000777 -0.000008691 -0.000007687 -0.000001187 0.000002034 -0.000007754 -0.000000849 0.000002856 -0.000007652 0.000005632 353.67789999999974 AuxInfo=1/0/N:16,19,11,15,14,26,18,23,20,10,12,25,13,9,24,22,17,21,1,7,5,6,4,8,2,3/E:(25,26)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2,25.1,26.1/rA:44ClO1O1NN2N2N1NC3CCC3C3C3CCC3C3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s3;s4;s4;s4;s9;s12;s9;s10;s11;s5s13;s14s17;s13;s7s15;s6;s1s21;s21;s8;s22s24;s23s24;s10;s10;s11;s11;s12;s14;s15;s15;s16;s16;s16;s18;s19;s19;s19;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000085500 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.67789999999974 0 1 AuxInfo=1/0/N:16,19,11,15,14,26,18,23,20,10,12,25,13,9,24,22,17,21,1,7,5,6,4,8,2,3/E:(25,26)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2,25.1,26.1/rA:44ClO1O1NN2N2N1NC3CCC3C3C3CCC3C3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s3;s4;s4;s4;s9;s12;s9;s10;s11;s5s13;s14s17;s13;s7s15;s6;s1s21;s21;s8;s22s24;s23s24;s10;s10;s11;s11;s12;s14;s15;s15;s16;s16;s16;s18;s19;s19;s19;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30650.inp" -scrdir="/scratch/" chk=000085500-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085500 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000025 0.059794 0.015232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2186.3118759326 304 708 304 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67789999999974 AuxInfo=1/0/N:16,19,11,15,14,26,18,23,20,10,12,25,13,9,24,22,17,21,1,7,5,6,4,8,2,3/E:(25,26)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2,25.1,26.1/rA:44ClO1O1NN2N2N1NC3CCC3C3C3CCC3C3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s3;s4;s4;s4;s9;s12;s9;s10;s11;s5s13;s14s17;s13;s7s15;s6;s1s21;s21;s8;s22s24;s23s24;s10;s10;s11;s11;s12;s14;s15;s15;s16;s16;s16;s18;s19;s19;s19;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398794 0.000000 5.299203 2.284445 0.000000 8.517238 12.608019 12.800313 0.000000 4.341367 6.936989 7.285213 5.671298 0.000000 3.019417 6.447023 6.415009 6.385864 1.322548 0.000000 12.685248 15.338910 16.101894 4.931276 8.939195 10.046920 0.000000 5.240852 1.293946 1.293559 12.047829 6.421378 5.721296 15.115632 0.000000 7.292331 11.210822 11.423193 1.397767 4.273906 5.014142 5.670938 10.654994 0.000000 9.787134 13.402231 13.794952 1.470816 6.533489 7.428651 3.541666 12.953976 2.495398 0.000000 8.768159 13.459972 13.427711 1.484523 6.581884 7.066547 5.815285 12.787751 2.512312 2.529642 0.000000 7.431089 10.509113 10.991045 2.470153 3.706095 4.747527 5.407584 10.099082 1.435011 2.901000 3.836679 0.000000 6.484703 9.114515 9.668269 3.763480 2.420998 3.602127 6.565253 8.737925 2.489010 4.305576 5.001277 1.405028 0.000000 6.053997 10.567241 10.526201 2.469800 3.768085 4.156047 7.053721 9.877253 1.438997 3.821246 2.911089 2.457824 2.855532 0.000000 10.271846 13.622447 14.102278 2.530380 6.900013 7.848373 2.663849 13.227856 3.256440 1.567280 3.466289 3.381393 4.664035 4.531811 0.000000 8.859380 13.776008 13.633507 2.548369 7.030490 7.398391 6.212949 13.053966 3.312058 3.452164 1.547040 4.602330 5.653547 3.428187 3.772667 0.000000 5.070138 8.342289 8.617720 4.266826 1.406072 2.300241 7.785707 7.801191 2.869217 5.177282 5.196134 2.447786 1.437375 2.460772 5.622328 5.706641 0.000000 4.834094 9.188718 9.139958 3.737625 2.505610 2.764686 7.968204 8.485500 2.459614 4.954829 4.303206 2.813093 2.472793 1.392203 5.540492 4.717968 1.430211 0.000000 7.187609 8.642134 9.544141 5.002164 2.847596 4.170017 6.788287 8.478426 3.871152 5.213459 6.353591 2.533315 1.515778 4.371288 5.380753 7.019845 2.568743 3.870523 0.000000 11.591247 14.533807 15.180254 3.819822 7.981332 9.032022 1.193435 14.238635 4.559877 2.514344 4.728493 4.420888 5.640002 5.912244 1.470651 5.093877 6.774497 6.861526 6.055552 0.000000 2.816907 5.042616 5.042225 7.770563 2.297652 1.419611 11.212184 4.303791 6.386513 8.755575 8.484732 5.984065 4.718324 5.574853 9.120057 8.797017 3.579465 4.184008 4.929559 10.242552 0.000000 1.813541 4.789473 4.167433 8.745934 3.602622 2.438680 12.455072 3.762202 7.400958 9.847063 9.284502 7.185001 6.000534 6.399714 10.246603 9.499205 4.738586 5.029413 6.334140 11.442057 1.428088 0.000000 4.129724 4.176197 4.799918 8.433918 2.765011 2.522891 11.370459 3.772448 7.037227 9.240646 9.326587 6.359325 4.980492 6.464367 9.518892 9.709080 4.171001 5.116718 4.744338 10.497857 1.430144 2.444839 0.000000 4.075949 2.374978 2.378572 10.577322 4.971217 4.244867 13.747764 1.476766 9.186159 11.503755 11.311258 8.665361 7.321065 8.400903 11.801611 11.589712 6.339492 7.009327 7.166007 12.843728 2.827034 2.415076 2.421753 0.000000 2.761377 3.645250 2.766276 10.108850 4.772412 3.742308 13.667819 2.484848 8.749478 11.170294 10.680266 8.444019 7.193358 7.788515 11.534030 10.888774 6.015656 6.410610 7.333315 12.687082 2.475297 1.402017 2.834724 1.411981 0.000000 4.638128 2.777997 3.657895 9.833005 4.163363 3.792549 12.672029 2.498043 8.436248 10.629410 10.713408 7.740983 6.352595 7.838057 10.881247 11.070629 5.569365 6.475532 5.992296 11.828820 2.469177 2.824801 1.399146 1.416271 2.472945 0.000000 9.855801 13.054159 13.584342 2.126052 6.318010 7.321688 3.549745 12.683565 2.716123 1.104672 3.368665 2.659876 3.988017 4.116879 2.196051 4.457932 5.039704 5.063458 4.679673 2.726107 8.582465 9.752910 8.936910 11.258156 11.030446 10.303600 0.000000 10.597063 14.414829 14.754369 2.100995 7.524329 8.363662 3.616775 13.940523 3.370758 1.102917 2.568402 3.942967 5.343753 4.560848 2.187432 3.543626 6.150169 5.796999 6.261555 2.771548 9.714166 10.760223 10.247978 12.483641 12.102228 11.640028 1.771544 0.000000 8.158569 13.103056 12.945727 2.118217 6.351280 6.685372 6.797428 12.369502 2.700799 3.358684 1.105056 4.091467 5.071402 2.646183 4.453633 2.189045 5.024605 3.965281 6.499380 5.720439 8.095651 8.793333 9.031729 10.900690 10.190313 10.395197 3.990381 3.418844 0.000000 9.798536 14.436822 14.444106 2.099065 7.538561 8.074272 5.586971 13.788017 3.365333 2.567651 1.104594 4.549374 5.811936 3.938630 3.607640 2.180448 6.143244 5.322298 7.073157 4.624890 9.488094 10.309669 10.290874 12.312255 11.702436 11.681893 3.395760 2.126624 1.766310 0.000000 8.471796 11.154832 11.799070 2.725426 4.559821 5.699902 4.508736 10.843282 2.199504 2.555653 4.205721 1.093785 2.140236 3.458880 2.889090 5.025002 3.426551 3.906683 2.691779 3.638848 6.857462 8.121408 7.073072 9.442794 9.331956 8.420435 2.049494 3.599132 4.643805 4.711980 0.000000 6.214388 11.248573 11.013679 2.728162 4.646384 4.802728 7.542154 10.468853 2.205454 4.193098 2.564688 3.459108 3.947948 1.092614 4.954934 2.901767 3.440534 2.144280 5.463725 6.379229 6.208599 6.847386 7.237345 9.002896 8.249395 8.575433 4.673773 4.729015 2.061036 3.606523 4.381776 0.000000 9.605140 12.690720 13.226403 2.769173 6.103576 7.092957 3.208470 12.328408 2.999398 2.202770 3.901112 2.817824 3.922782 4.214995 1.105560 4.102495 4.913602 5.008419 4.549502 2.110696 8.304923 9.464632 8.636679 10.922649 10.712747 9.976266 2.576202 3.100979 4.777616 4.304454 2.374805 4.807379 0.000000 10.454182 14.152690 14.502707 2.802650 7.413459 8.241604 3.206336 13.690493 3.668076 2.202613 3.295627 4.097497 5.347168 4.730954 1.105118 3.181456 6.116333 5.830095 6.200357 2.109592 9.545277 10.581361 10.053622 12.255119 11.893578 11.417346 3.106976 2.518957 4.369422 3.422244 3.814696 4.947633 1.778071 0.000000 9.688689 14.347122 14.313590 2.866956 7.587790 8.069607 5.511089 13.683650 3.778658 3.324859 2.205120 4.874472 6.011815 4.184247 3.246098 1.104432 6.260176 5.442322 7.253182 4.441548 9.448719 10.225097 10.267523 12.225205 11.597955 11.632048 4.413809 3.352975 3.112482 2.521633 5.098143 3.847821 3.685664 2.416702 0.000000 7.963909 12.906889 12.716271 2.818071 6.304834 6.586580 6.667926 12.161956 3.106397 3.909845 2.202993 4.343767 5.187127 2.913192 4.078954 1.103454 5.061118 4.033448 6.579711 5.498946 7.956233 8.612360 8.903243 10.710521 9.987928 10.238819 4.826520 4.266284 2.585160 3.106311 4.933571 2.405835 4.113070 3.553943 1.786985 0.000000 9.222269 14.470721 14.182288 3.485728 7.831948 8.066681 7.090134 13.681510 4.258075 4.381403 2.186709 5.612783 6.621288 4.164246 4.777977 1.105166 6.543577 5.418719 8.030924 6.020791 9.457623 10.039182 10.462870 12.226527 11.429154 11.803584 5.380587 4.279116 2.490341 2.532917 6.071675 3.406396 5.183853 4.112626 1.784765 1.788536 0.000000 3.885558 8.831588 8.532434 4.634278 2.734937 2.440278 9.012950 8.005986 3.458888 5.939170 4.952889 3.907209 3.451767 2.168520 6.527694 5.218855 2.167954 1.094516 4.734026 7.887370 3.795159 4.366525 4.956283 6.548240 5.768483 6.227399 6.104034 6.719196 4.457068 5.990547 5.000596 2.481264 6.008697 6.719523 6.038458 4.445213 5.757954 0.000000 8.269774 9.571006 10.579501 4.957070 3.937074 5.257331 5.956074 9.482485 4.062444 4.850132 6.402243 2.627924 2.172668 4.874905 4.912015 7.122215 3.485271 4.645387 1.103290 5.352991 6.030230 7.436895 5.787076 8.205461 8.422168 6.986149 4.197655 5.868477 6.690998 6.992139 2.316862 5.950685 4.129111 5.838247 7.219190 6.814523 8.174630 5.603498 0.000000 7.061718 8.102092 9.082544 5.670358 2.834409 4.090167 7.608550 7.990339 4.514326 5.928760 6.980373 3.262243 2.171475 4.877781 6.285435 7.775551 2.885929 4.228313 1.104281 6.924111 4.669607 6.074851 4.339017 6.724151 6.982620 5.515540 5.286401 6.919090 6.990706 7.672562 3.455964 5.949357 5.535157 7.140521 8.101381 7.354567 8.739635 4.975702 1.791995 0.000000 7.024362 8.071436 9.045876 5.698895 2.803333 4.061173 7.286516 7.956028 4.529082 5.945421 7.004327 3.275364 2.172155 4.880803 5.882594 7.473711 2.873218 4.221827 1.103987 6.560354 4.635462 6.037960 4.308193 6.689308 6.945126 5.484656 5.525399 7.029626 7.184658 7.795106 3.480269 5.950165 4.925010 6.613301 7.659952 6.911587 8.491607 4.963202 1.793339 1.767290 0.000000 4.975760 4.861133 5.785067 7.927344 2.429643 2.739757 10.527047 4.672950 6.548743 8.595903 8.951085 5.694920 4.290559 6.188526 8.829308 9.404122 3.760472 4.931090 3.814544 9.713019 2.159442 3.423268 1.093701 3.427968 3.927867 2.179289 8.215823 9.625365 8.750354 9.871664 6.295535 7.074291 7.930121 9.441602 9.885938 8.658433 10.236080 5.009294 4.810148 3.381523 3.356805 0.000000 2.904306 3.972021 2.424312 10.902015 5.747231 4.623553 14.616885 2.687154 9.570789 12.027023 11.369916 9.367640 8.161912 8.518472 12.412309 11.520691 6.922612 7.169901 8.381211 13.608873 3.472430 2.185507 3.926797 2.173427 1.092331 3.455087 11.934513 12.929988 10.825548 12.398460 10.291809 8.875562 11.613495 12.717980 12.269021 10.602414 11.984488 6.418413 9.475660 8.042067 8.003331 5.020100 0.000000 5.730084 2.433189 3.979886 10.460993 4.855013 4.702453 12.958615 2.695558 9.074711 11.145060 11.435282 8.244231 6.839486 8.607970 11.342307 11.831470 6.243001 7.281158 6.246553 12.188508 3.470064 3.917085 2.185542 2.170623 3.450183 1.092780 10.745532 12.174016 11.172526 12.375396 8.816096 9.412003 10.410093 11.938872 12.336346 11.024582 12.615583 7.139959 7.149359 5.711006 5.684630 2.549974 4.337767 0.000000 C18H18ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.67789999999974 AuxInfo=1/0/N:16,19,11,15,14,26,18,23,20,10,12,25,13,9,24,22,17,21,1,7,5,6,4,8,2,3/E:(25,26)/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.2,22.2,25.1,26.1/rA:44ClO1O1NN2N2N1NC3CCC3C3C3CCC3C3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s3;s4;s4;s4;s9;s12;s9;s10;s11;s5s13;s14s17;s13;s7s15;s6;s1s21;s21;s8;s22s24;s23s24;s10;s10;s11;s11;s12;s14;s15;s15;s16;s16;s16;s18;s19;s19;s19;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4519861 0.0584964 0.0525855 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98502 LenC2= 14350 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.41D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1578.79404243586 -1578.96993498163 -0.175892545770 -1579.17088353595 -0.200948554325 -1577.66958646298 1.501297072974 -1579.10836295445 -1.438776491465 -1579.11576568320 -0.007402728757 -1579.29083360989 -0.175067926687 -1579.29991980251 -0.009086192617 -1579.30351580407 -0.003596001559 -1579.30385904480 -0.000343240731 -1579.30396708251 -0.000108037708 -1579.30397355177 -0.000006469264 -1579.30390544328 0.000068108491 -1579.30391295641 -0.000007513127 -1579.30390994539 0.000003011015 -1579.30391326118 -0.000003315788 -1579.30391343978 -0.000000178599 -1579.30391345126 -0.000000011477 -1579.30391345651 -0.000000005255 -1579.30391345695 -0.000000000443 -1579.30391345704 -0.000000000088 -1579.30391345712 -0.000000000074 -1579.30391346 22 1.572653363099e+03 -8.071867962085e+03 2.733598809596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 6.84D+03 7.92D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.53D+03 9.65D+00. 132 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 5.41D+00 2.83D-01. 132 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.94D-03 8.38D-03. 100 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.29D-06 9.02D-05. 26 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.70D-10 2.40D-06. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.67D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 656 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 771.259 -27.889 269.541 20.214 4.408 119.329 1856.130 -82.420 603.703 92.797 12.934 190.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6623.900S 2017-06-14T08:08:55.000+02:00 -100.71135 -18.79495 -18.79485 -14.20616 -14.06954 -14.05066 -14.04293 -14.03636 -9.98729 -9.98676 -9.98509 -9.97865 -9.97413 -9.97245 -9.97130 -9.96863 -9.94712 -9.94600 -9.94366 -9.93895 -9.93360 -9.93078 -9.92857 -9.92836 -9.92259 -9.90535 -9.19020 -7.01630 -7.00239 -7.00138 -1.10333 -0.95054 -0.94800 -0.91334 -0.85862 -0.83640 -0.80608 -0.78676 -0.76507 -0.75630 -0.73031 -0.72144 -0.70721 -0.69453 -0.67385 -0.64881 -0.63414 -0.61612 -0.59013 -0.57735 -0.56480 -0.53667 -0.52636 -0.51131 -0.50109 -0.49094 -0.47987 -0.47615 -0.46403 -0.45722 -0.45377 -0.43599 -0.42908 -0.42515 -0.41934 -0.41528 -0.40710 -0.40669 -0.40414 -0.40294 -0.39261 -0.38849 -0.38442 -0.37830 -0.37433 -0.36393 -0.35545 -0.34532 -0.34454 -0.34192 -0.33929 -0.32793 -0.32126 -0.31601 -0.31451 -0.31055 -0.30469 -0.28796 -0.27488 -0.26372 -0.25265 -0.25225 -0.24701 -0.23985 -0.23355 -0.19979 -0.19047 -0.14557 -0.11483 -0.06486 -0.05939 -0.04183 -0.03644 -0.03125 -0.02451 -0.01395 0.03766 0.04505 0.05526 0.06440 0.06944 0.07230 0.08267 0.08345 0.08678 0.09272 0.09609 0.10277 0.11118 0.11667 0.11876 0.12660 0.13099 0.13739 0.14034 0.14282 0.14635 0.14932 0.15302 0.16091 0.16764 0.17102 0.17398 0.17659 0.18272 0.18784 0.19272 0.19911 0.20448 0.20963 0.21803 0.22827 0.23235 0.23526 0.24486 0.24719 0.25287 0.26373 0.26715 0.27048 0.27762 0.28129 0.28671 0.28807 0.29443 0.29717 0.30633 0.31052 0.31321 0.31801 0.31978 0.32261 0.32635 0.33021 0.33860 0.35203 0.35606 0.35675 0.36198 0.36357 0.37002 0.37267 0.37591 0.37994 0.38223 0.38652 0.39358 0.39788 0.39881 0.40324 0.40719 0.41445 0.42075 0.42087 0.43644 0.44322 0.44706 0.45427 0.46737 0.47024 0.47639 0.48488 0.48826 0.51013 0.51993 0.52424 0.53255 0.53739 0.54266 0.56335 0.57131 0.57790 0.59235 0.59654 0.59880 0.60937 0.61069 0.62168 0.62503 0.62778 0.62965 0.64319 0.67295 0.68342 0.68563 0.69395 0.70047 0.70720 0.71656 0.72355 0.73909 0.75625 0.77821 0.80500 0.82219 0.82856 0.82994 0.83822 0.86581 0.87292 0.88965 0.89379 0.90332 0.90869 0.92389 0.94003 0.95731 0.96686 0.97576 0.98752 1.01492 1.02191 1.02680 1.03846 1.04677 1.06567 1.06866 1.07952 1.08366 1.09000 1.10190 1.10193 1.12685 1.13528 1.15502 1.18727 1.19657 1.22931 1.23885 1.24784 1.26964 1.28324 1.28998 1.31852 1.35701 1.36448 1.41922 1.43723 1.45357 1.48802 1.53512 1.56288 1.58564 1.75244 5.87113 5.90691 5.91729 8.83038 22.23066 22.28149 22.41589 22.48488 22.51755 22.53288 22.54753 22.55464 22.56935 22.59915 22.62146 22.62546 22.62926 22.64685 22.68393 22.72853 22.75140 22.77812 31.34788 31.46123 31.48082 31.52551 31.59079 41.45267 41.56133 217.73410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.013131 -0.212511 -0.211952 -0.160945 -0.070529 -0.101670 -0.002756 0.018194 0.488771 -0.428618 -0.376459 -0.566664 0.403449 -0.352923 -0.426560 -0.660754 -0.058070 -0.315420 -0.804416 -0.147571 0.280546 -0.256238 -0.242819 0.410024 -0.373931 -0.364830 0.252920 0.244766 0.235057 0.220996 0.240637 0.239211 0.286979 0.259137 0.214301 0.246343 0.230326 0.287614 0.216860 0.246422 0.245959 0.282927 0.310409 0.286918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N N N N N C C C C C C C C C C C C C C C C C C -0.013131 -0.212511 -0.211952 -0.160945 -0.070529 -0.101670 -0.002756 0.018194 0.488771 0.069067 0.079594 -0.326027 0.403449 -0.113711 0.119557 0.030216 -0.058070 -0.027806 -0.095174 -0.147571 0.280546 -0.256238 0.040108 0.410024 -0.063521 -0.077912 0.00000 -3.98506248e+00 1.34911871e+00 -2.34599118e-01 7.71259470e+02 -2.78893639e+01 2.69540618e+02 2.02144735e+01 4.40769286e+00 1.19329448e+02 -0.0023 -0.0018 -0.0016 0.5646 2.8317 7.5727 10.5954 16.8239 28.7933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2373 16.6731 28.7860 36.9312 42.6378 54.9049 64.4767 90.3972 96.6448 104.0247 105.1737 135.0819 151.5294 155.8049 166.0185 174.3929 186.2255 196.8376 201.4574 215.2727 248.3005 272.0311 311.0733 314.6736 351.3378 355.3680 368.0950 378.2787 407.5838 436.2089 454.1333 465.6059 472.4980 479.3824 498.4263 518.8755 535.9166 551.2584 577.9281 597.6071 600.2585 639.1700 686.1248 690.4376 701.7192 739.1359 757.5213 764.6574 770.4407 790.2511 827.4177 830.9018 852.8844 859.6486 863.9529 897.2064 921.3389 932.4336 944.0161 985.0398 992.7201 999.0756 1003.4988 1018.2550 1023.1271 1044.6478 1051.0180 1075.4392 1098.1808 1106.1305 1122.0636 1131.8585 1166.5764 1191.2886 1195.9225 1200.4275 1223.8699 1236.9660 1269.0897 1271.6597 1278.7179 1295.8930 1301.4129 1313.6664 1342.6631 1351.8400 1353.8494 1375.2780 1389.8785 1394.6736 1398.0923 1402.6656 1415.9058 1442.7274 1448.9240 1453.4228 1456.3418 1470.4138 1477.9404 1484.4256 1491.3548 1497.4362 1507.7960 1541.9594 1566.1608 1588.6282 1620.1837 2198.6600 2990.6112 2993.4852 3005.5766 3007.2060 3016.9712 3055.4824 3061.9190 3079.2597 3085.3223 3088.1292 3093.7252 3099.2063 3152.8803 3154.8265 3165.5843 3175.9664 3187.5762 3191.1488 7.4267 6.4723 9.4897 4.5712 6.9116 6.4862 7.2986 3.1444 2.5370 1.4131 3.0360 5.9316 8.0552 5.5934 5.6582 6.4392 8.5876 1.5606 4.2041 2.2220 2.4637 3.0977 6.2909 6.8681 6.9144 5.1056 3.7873 5.7197 4.1971 3.9986 3.7270 3.7158 5.4321 3.7143 5.0378 5.7102 4.6072 4.1097 4.6199 4.9267 3.0585 7.2542 5.7391 6.2083 7.5394 3.7463 3.6662 1.3217 4.7652 1.2357 1.4468 4.5032 2.1858 2.2226 1.4965 7.2704 1.4262 2.6081 4.5118 2.9844 1.4073 2.3514 1.3377 1.9779 2.7710 1.5686 1.8725 1.9991 2.7554 2.6565 1.4628 1.5966 1.8653 2.2734 3.7425 2.6795 1.6402 1.7564 1.9918 2.4626 1.3006 1.2592 1.3780 3.5470 1.2643 2.0922 2.8369 2.9048 6.0357 1.2263 1.6378 1.6727 6.0657 2.1678 1.7775 1.1831 1.0485 1.0476 1.0991 1.1760 1.6561 1.5266 1.5936 6.6842 9.0261 7.1168 6.1558 12.4246 1.0360 1.0364 1.0607 1.0609 1.0611 1.1023 1.1003 1.0967 1.1017 1.1014 1.1008 1.1011 1.0898 1.0875 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